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 3cbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGScGSAW AFGAVEAISD RIcIHTNAHV DATA SEQUENCE SVEVSAEDLL TccGSMcGDG cNGGYPAEAW NFWTRKGLVS GGLYESHVGc DATA SEQUENCE RPYSIPPcEA HVNGARPPcT GEGDTPKcSK IcEPGYSPTY KQDKHYGYNS DATA SEQUENCE YSVSNSEKDI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VTGEMMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVANS WNTDWGDNGF FKILRGQDHC GIESEVVAGI DATA SEQUENCE PRTDQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.795 176.870 -0.125 0.000 1.165 1 L CA 0.000 54.671 54.840 -0.281 0.000 0.813 1 L CB 0.000 41.874 42.059 -0.308 0.000 0.961 2 P HA 0.178 nan 4.420 nan 0.000 0.274 2 P C 0.246 177.669 177.300 0.205 0.000 1.246 2 P CA -0.357 62.778 63.100 0.057 0.000 0.795 2 P CB 1.224 32.964 31.700 0.068 0.000 1.006 3 A N 1.616 124.511 122.820 0.125 0.000 1.969 3 A HA 0.006 4.318 4.320 -0.013 0.000 0.218 3 A C 1.132 178.843 177.584 0.212 0.000 1.169 3 A CA 1.565 53.685 52.037 0.138 0.000 0.635 3 A CB -0.803 18.221 19.000 0.040 0.000 0.810 3 A HN 0.736 nan 8.150 nan 0.000 0.445 4 S N -2.708 113.004 115.700 0.021 0.000 2.595 4 S HA 0.754 5.216 4.470 -0.013 0.000 0.281 4 S C -1.045 173.233 174.600 -0.538 0.000 1.117 4 S CA -0.703 57.304 58.200 -0.321 0.000 0.873 4 S CB 1.773 64.848 63.200 -0.208 0.000 1.108 4 S HN 0.771 nan 8.310 nan 0.000 0.477 5 F N 1.191 120.446 119.950 -1.159 0.000 2.635 5 F HA 0.593 5.112 4.527 -0.014 0.000 0.314 5 F C -2.202 173.222 175.800 -0.626 0.000 1.119 5 F CA -0.519 56.908 58.000 -0.955 0.000 1.000 5 F CB 1.937 39.963 39.000 -1.624 0.000 1.278 5 F HN 0.789 nan 8.300 nan 0.000 0.446 6 D N 4.207 123.982 120.400 -1.042 0.000 2.542 6 D HA 0.481 5.114 4.640 -0.013 0.000 0.252 6 D C 0.497 176.305 176.300 -0.820 0.000 1.222 6 D CA 0.163 53.775 54.000 -0.648 0.000 0.895 6 D CB 2.135 42.706 40.800 -0.382 0.000 1.207 6 D HN 0.747 nan 8.370 nan 0.000 0.558 7 A N 4.477 127.021 122.820 -0.461 0.000 1.986 7 A HA -0.215 4.097 4.320 -0.013 0.000 0.220 7 A C 1.937 179.540 177.584 0.031 0.000 1.171 7 A CA 1.304 53.318 52.037 -0.038 0.000 0.640 7 A CB -0.233 19.057 19.000 0.483 0.000 0.811 7 A HN 0.672 nan 8.150 nan 0.000 0.451 8 R N -0.566 119.898 120.500 -0.060 0.000 2.148 8 R HA -0.098 4.234 4.340 -0.013 0.000 0.227 8 R C 1.891 178.134 176.300 -0.095 0.000 1.103 8 R CA 1.496 57.579 56.100 -0.028 0.000 0.983 8 R CB -0.192 30.063 30.300 -0.076 0.000 0.874 8 R HN 0.696 nan 8.270 nan 0.000 0.451 9 E N -0.047 120.014 120.200 -0.232 0.000 2.190 9 E HA -0.146 4.196 4.350 -0.013 0.000 0.191 9 E C 1.888 178.298 176.600 -0.316 0.000 0.978 9 E CA 0.465 56.717 56.400 -0.248 0.000 0.839 9 E CB 0.166 29.697 29.700 -0.282 0.000 0.787 9 E HN 0.100 nan 8.360 nan 0.000 0.473 10 Q N -0.001 119.472 119.800 -0.545 0.000 2.172 10 Q HA -0.104 4.228 4.340 -0.013 0.000 0.200 10 Q C -0.047 175.547 176.000 -0.677 0.000 0.964 10 Q CA 0.972 56.318 55.803 -0.762 0.000 0.855 10 Q CB 0.295 28.222 28.738 -1.351 0.000 0.918 10 Q HN 0.225 nan 8.270 nan 0.000 0.444 11 W N 1.243 122.516 121.300 -0.044 0.000 2.165 11 W HA 0.336 4.988 4.660 -0.014 0.000 0.288 11 W C -2.043 174.469 176.519 -0.013 0.000 0.900 11 W CA -1.749 55.595 57.345 -0.001 0.000 1.914 11 W CB 1.001 30.483 29.460 0.036 0.000 2.091 11 W HN 0.180 nan 8.180 nan 0.000 0.399 12 P HA -0.114 nan 4.420 nan 0.000 0.233 12 P C 0.944 178.288 177.300 0.073 0.000 1.167 12 P CA 1.280 64.415 63.100 0.059 0.000 0.770 12 P CB 0.495 32.199 31.700 0.006 0.000 0.837 13 Q N -0.968 118.893 119.800 0.100 0.000 2.222 13 Q HA 0.118 4.450 4.340 -0.013 0.000 0.206 13 Q C -0.135 175.913 176.000 0.080 0.000 0.877 13 Q CA 0.116 55.963 55.803 0.074 0.000 0.958 13 Q CB -0.182 28.592 28.738 0.060 0.000 1.075 13 Q HN 0.206 nan 8.270 nan 0.000 0.483 14 c N 2.764 121.428 118.600 0.107 0.000 2.248 14 c HA 0.245 4.808 4.570 -0.013 0.000 0.320 14 c C -0.931 173.204 174.090 0.075 0.000 1.065 14 c CA -1.261 55.119 56.329 0.084 0.000 1.558 14 c CB 0.476 43.045 42.510 0.097 0.000 1.787 14 c HN 0.288 nan 8.230 nan 0.000 0.426 15 P HA -0.134 nan 4.420 nan 0.000 0.220 15 P C 1.571 178.907 177.300 0.061 0.000 1.148 15 P CA 1.741 64.875 63.100 0.057 0.000 0.803 15 P CB -0.151 31.576 31.700 0.044 0.000 0.782 16 T N -2.208 112.370 114.554 0.039 0.000 2.881 16 T HA -0.102 4.240 4.350 -0.013 0.000 0.270 16 T C 1.934 176.671 174.700 0.061 0.000 1.068 16 T CA 0.766 62.883 62.100 0.028 0.000 1.131 16 T CB -1.311 67.545 68.868 -0.021 0.000 0.871 16 T HN 0.069 nan 8.240 nan 0.000 0.479 17 I N 0.966 121.587 120.570 0.085 0.000 2.361 17 I HA -0.137 4.025 4.170 -0.013 0.000 0.251 17 I C 2.509 178.752 176.117 0.210 0.000 1.133 17 I CA 1.391 62.772 61.300 0.135 0.000 1.413 17 I CB -0.342 37.751 38.000 0.154 0.000 1.073 17 I HN 0.285 nan 8.210 nan 0.000 0.424 18 K N 0.490 121.003 120.400 0.189 0.000 2.418 18 K HA 0.005 4.317 4.320 -0.013 0.000 0.195 18 K C 0.779 177.573 176.600 0.323 0.000 1.035 18 K CA 0.131 56.576 56.287 0.263 0.000 1.003 18 K CB 0.045 32.633 32.500 0.147 0.000 0.793 18 K HN 0.276 nan 8.250 nan 0.000 0.494 19 E N 1.865 122.174 120.200 0.181 0.000 2.229 19 E HA 0.097 4.440 4.350 -0.013 0.000 0.283 19 E C -0.758 175.857 176.600 0.024 0.000 1.030 19 E CA -0.389 56.072 56.400 0.101 0.000 0.836 19 E CB 0.635 30.370 29.700 0.058 0.000 1.068 19 E HN -0.046 nan 8.360 nan 0.000 0.401 20 I N 5.059 125.622 120.570 -0.010 0.000 2.359 20 I HA 0.319 4.481 4.170 -0.013 0.000 0.294 20 I C 0.629 176.713 176.117 -0.054 0.000 0.987 20 I CA -0.430 60.806 61.300 -0.108 0.000 1.225 20 I CB 1.222 39.139 38.000 -0.139 0.000 1.366 20 I HN 0.582 nan 8.210 nan 0.000 0.466 21 R N 3.106 123.550 120.500 -0.094 0.000 2.797 21 R HA 0.512 4.844 4.340 -0.013 0.000 0.251 21 R C -0.953 175.202 176.300 -0.241 0.000 1.107 21 R CA -0.912 55.120 56.100 -0.113 0.000 1.084 21 R CB 1.395 31.673 30.300 -0.036 0.000 1.205 21 R HN 0.424 nan 8.270 nan 0.000 0.515 22 D N 0.827 121.044 120.400 -0.305 0.000 2.620 22 D HA 0.036 4.668 4.640 -0.013 0.000 0.252 22 D C 0.486 176.455 176.300 -0.552 0.000 1.207 22 D CA -0.382 53.439 54.000 -0.298 0.000 0.884 22 D CB 1.598 42.355 40.800 -0.072 0.000 1.262 22 D HN 0.560 nan 8.370 nan 0.000 0.552 23 Q N 2.862 122.217 119.800 -0.740 0.000 2.437 23 Q HA 0.127 4.460 4.340 -0.013 0.000 0.210 23 Q C 1.101 177.108 176.000 0.012 0.000 0.972 23 Q CA 0.656 56.076 55.803 -0.637 0.000 0.903 23 Q CB -0.030 28.440 28.738 -0.446 0.000 0.967 23 Q HN 0.565 nan 8.270 nan 0.000 0.486 24 G N 1.629 110.415 108.800 -0.024 0.000 2.569 24 G HA2 -0.426 3.526 3.960 -0.013 0.000 0.259 24 G HA3 -0.426 3.526 3.960 -0.013 0.000 0.259 24 G C 0.542 175.415 174.900 -0.045 0.000 1.263 24 G CA 0.835 45.926 45.100 -0.015 0.000 0.928 24 G HN 0.752 nan 8.290 nan 0.000 0.572 25 S N -1.394 114.274 115.700 -0.053 0.000 2.603 25 S HA 0.213 4.676 4.470 -0.013 0.000 0.229 25 S C 1.239 175.824 174.600 -0.025 0.000 0.972 25 S CA 1.187 59.349 58.200 -0.063 0.000 0.935 25 S CB -0.611 62.548 63.200 -0.068 0.000 0.769 25 S HN 1.745 nan 8.310 nan 0.000 0.536 26 c N 2.351 120.967 118.600 0.028 0.000 2.350 26 c HA 0.768 5.330 4.570 -0.013 0.000 0.348 26 c C 1.393 175.546 174.090 0.105 0.000 1.260 26 c CA -0.554 55.820 56.329 0.075 0.000 1.966 26 c CB -0.123 42.469 42.510 0.136 0.000 2.380 26 c HN 0.531 nan 8.230 nan 0.000 0.535 27 G N 4.069 112.939 108.800 0.116 0.000 3.284 27 G HA2 0.243 4.195 3.960 -0.013 0.000 0.251 27 G HA3 0.243 4.195 3.960 -0.013 0.000 0.251 27 G C 0.791 175.846 174.900 0.258 0.000 0.913 27 G CA 0.410 45.607 45.100 0.162 0.000 1.947 27 G HN 1.143 nan 8.290 nan 0.000 0.635 28 S N -0.989 114.815 115.700 0.174 0.000 2.602 28 S HA 0.420 4.882 4.470 -0.013 0.000 0.240 28 S C 1.987 176.518 174.600 -0.114 0.000 0.992 28 S CA 0.387 58.554 58.200 -0.056 0.000 0.971 28 S CB 1.048 64.280 63.200 0.053 0.000 0.855 28 S HN 0.448 nan 8.310 nan 0.000 0.481 29 A N 2.862 125.736 122.820 0.089 0.000 1.978 29 A HA -0.076 4.236 4.320 -0.013 0.000 0.220 29 A C 1.958 179.538 177.584 -0.005 0.000 1.170 29 A CA 1.400 53.475 52.037 0.064 0.000 0.636 29 A CB -1.314 17.747 19.000 0.102 0.000 0.810 29 A HN 0.950 nan 8.150 nan 0.000 0.448 30 W N -0.697 120.628 121.300 0.041 0.000 2.342 30 W HA -0.113 4.539 4.660 -0.013 0.000 0.297 30 W C 1.867 178.378 176.519 -0.013 0.000 1.213 30 W CA 1.398 58.749 57.345 0.010 0.000 1.251 30 W CB -1.220 28.236 29.460 -0.007 0.000 1.136 30 W HN 0.385 nan 8.180 nan 0.000 0.526 31 A N 0.498 122.673 122.820 -1.076 0.000 1.898 31 A HA 0.002 4.314 4.320 -0.013 0.000 0.214 31 A C 1.885 179.058 177.584 -0.684 0.000 1.183 31 A CA 1.080 52.426 52.037 -1.153 0.000 0.622 31 A CB -1.318 16.674 19.000 -1.680 0.000 0.824 31 A HN 0.187 nan 8.150 nan 0.000 0.444 32 F N 0.611 120.254 119.950 -0.512 0.000 2.102 32 F HA -0.037 4.482 4.527 -0.012 0.000 0.298 32 F C 2.674 178.298 175.800 -0.294 0.000 1.105 32 F CA 1.365 59.132 58.000 -0.389 0.000 1.239 32 F CB -0.776 38.016 39.000 -0.348 0.000 0.991 32 F HN 0.288 nan 8.300 nan 0.000 0.474 33 G N -0.504 108.268 108.800 -0.047 0.000 2.469 33 G HA2 -0.258 3.694 3.960 -0.013 0.000 0.219 33 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.219 33 G C 1.849 176.717 174.900 -0.055 0.000 1.150 33 G CA 1.000 46.087 45.100 -0.023 0.000 0.763 33 G HN 0.483 nan 8.290 nan 0.000 0.561 34 A N 0.571 123.297 122.820 -0.158 0.000 1.832 34 A HA 0.041 4.353 4.320 -0.013 0.000 0.214 34 A C 2.751 179.907 177.584 -0.712 0.000 1.200 34 A CA 2.904 54.658 52.037 -0.472 0.000 0.610 34 A CB -1.087 17.574 19.000 -0.564 0.000 0.842 34 A HN 0.957 nan 8.150 nan 0.000 0.444 35 V N -1.635 117.911 119.914 -0.613 0.000 2.490 35 V HA -0.238 3.874 4.120 -0.013 0.000 0.250 35 V C 1.879 177.698 176.094 -0.457 0.000 1.061 35 V CA 2.477 64.414 62.300 -0.605 0.000 1.064 35 V CB -1.137 30.349 31.823 -0.563 0.000 0.670 35 V HN 0.612 nan 8.190 nan 0.000 0.461 36 E N 1.468 121.478 120.200 -0.317 0.000 2.031 36 E HA -0.101 4.242 4.350 -0.013 0.000 0.193 36 E C 2.403 178.897 176.600 -0.176 0.000 0.994 36 E CA 1.608 57.896 56.400 -0.187 0.000 0.800 36 E CB -0.472 29.175 29.700 -0.088 0.000 0.752 36 E HN 0.713 nan 8.360 nan 0.000 0.447 37 A N 0.731 123.454 122.820 -0.162 0.000 1.968 37 A HA -0.106 4.206 4.320 -0.013 0.000 0.217 37 A C 2.143 179.605 177.584 -0.203 0.000 1.169 37 A CA 0.807 52.815 52.037 -0.048 0.000 0.638 37 A CB -0.454 18.671 19.000 0.208 0.000 0.812 37 A HN 0.130 nan 8.150 nan 0.000 0.446 38 I N -0.201 120.023 120.570 -0.578 0.000 2.179 38 I HA -0.233 3.929 4.170 -0.013 0.000 0.242 38 I C 2.688 178.536 176.117 -0.449 0.000 1.088 38 I CA 1.397 62.220 61.300 -0.796 0.000 1.357 38 I CB -0.287 36.849 38.000 -1.439 0.000 1.051 38 I HN 0.228 nan 8.210 nan 0.000 0.409 39 S N 0.623 116.098 115.700 -0.375 0.000 2.365 39 S HA -0.241 4.221 4.470 -0.013 0.000 0.225 39 S C 1.603 176.105 174.600 -0.163 0.000 1.039 39 S CA 1.805 59.854 58.200 -0.252 0.000 1.033 39 S CB -0.441 62.633 63.200 -0.211 0.000 0.887 39 S HN 0.444 nan 8.310 nan 0.000 0.447 40 D N 0.892 121.210 120.400 -0.137 0.000 2.084 40 D HA -0.059 4.573 4.640 -0.013 0.000 0.194 40 D C 2.181 178.395 176.300 -0.143 0.000 0.990 40 D CA 1.039 54.977 54.000 -0.103 0.000 0.826 40 D CB -0.283 40.483 40.800 -0.056 0.000 0.971 40 D HN 0.307 nan 8.370 nan 0.000 0.453 41 R N 0.020 120.451 120.500 -0.115 0.000 2.115 41 R HA 0.015 4.347 4.340 -0.013 0.000 0.230 41 R C 2.499 178.795 176.300 -0.006 0.000 1.111 41 R CA 0.481 56.541 56.100 -0.067 0.000 0.976 41 R CB -0.209 30.117 30.300 0.044 0.000 0.870 41 R HN 0.258 nan 8.270 nan 0.000 0.445 42 I N -0.202 120.361 120.570 -0.012 0.000 2.226 42 I HA -0.350 3.812 4.170 -0.013 0.000 0.245 42 I C 2.714 178.870 176.117 0.064 0.000 1.100 42 I CA 0.899 62.235 61.300 0.060 0.000 1.374 42 I CB -0.310 37.696 38.000 0.010 0.000 1.057 42 I HN 0.298 nan 8.210 nan 0.000 0.413 43 c N 1.076 119.670 118.600 -0.010 0.000 2.446 43 c HA -0.113 4.450 4.570 -0.013 0.000 0.277 43 c C 2.739 176.807 174.090 -0.036 0.000 1.275 43 c CA 0.676 57.003 56.329 -0.004 0.000 1.727 43 c CB -0.809 41.686 42.510 -0.024 0.000 2.010 43 c HN 0.395 nan 8.230 nan 0.000 0.486 44 I N -0.111 120.353 120.570 -0.177 0.000 2.179 44 I HA -0.191 3.972 4.170 -0.013 0.000 0.242 44 I C 2.492 178.560 176.117 -0.083 0.000 1.088 44 I CA 2.110 63.187 61.300 -0.372 0.000 1.357 44 I CB -0.709 36.813 38.000 -0.797 0.000 1.051 44 I HN 0.465 nan 8.210 nan 0.000 0.409 45 H N 0.782 119.803 119.070 -0.081 0.000 2.422 45 H HA -0.164 4.384 4.556 -0.013 0.000 0.298 45 H C 1.904 177.250 175.328 0.030 0.000 1.098 45 H CA 1.996 58.047 56.048 0.004 0.000 1.315 45 H CB 0.038 29.830 29.762 0.050 0.000 1.382 45 H HN 0.377 nan 8.280 nan 0.000 0.523 46 T N -2.910 111.697 114.554 0.089 0.000 3.176 46 T HA 0.106 4.449 4.350 -0.013 0.000 0.263 46 T C 0.272 175.051 174.700 0.131 0.000 1.021 46 T CA -0.081 62.062 62.100 0.071 0.000 0.905 46 T CB -0.222 68.734 68.868 0.147 0.000 1.057 46 T HN 0.399 nan 8.240 nan 0.000 0.558 47 N N 1.960 120.730 118.700 0.117 0.000 2.714 47 N HA -0.273 4.459 4.740 -0.013 0.000 0.252 47 N C 0.962 176.609 175.510 0.229 0.000 1.014 47 N CA 0.904 54.066 53.050 0.186 0.000 0.735 47 N CB -1.692 36.909 38.487 0.189 0.000 0.924 47 N HN 1.119 nan 8.380 nan 0.000 0.540 48 A N -2.123 120.792 122.820 0.158 0.000 2.979 48 A HA -0.333 3.979 4.320 -0.013 0.000 0.260 48 A C 1.232 178.855 177.584 0.065 0.000 1.282 48 A CA 1.988 54.084 52.037 0.097 0.000 0.971 48 A CB -2.118 16.922 19.000 0.067 0.000 1.124 48 A HN 0.702 nan 8.150 nan 0.000 0.826 49 H N -1.270 117.829 119.070 0.049 0.000 2.462 49 H HA 0.274 4.822 4.556 -0.013 0.000 0.292 49 H C 0.613 175.974 175.328 0.055 0.000 1.049 49 H CA 1.801 57.878 56.048 0.048 0.000 1.334 49 H CB 0.291 30.080 29.762 0.045 0.000 1.404 49 H HN 0.416 nan 8.280 nan 0.000 0.544 50 V N 0.451 120.470 119.914 0.174 0.000 2.407 50 V HA 0.333 4.445 4.120 -0.013 0.000 0.291 50 V C -0.445 175.691 176.094 0.070 0.000 1.018 50 V CA -0.689 61.686 62.300 0.125 0.000 0.842 50 V CB 1.630 33.545 31.823 0.152 0.000 0.996 50 V HN 0.157 nan 8.190 nan 0.000 0.426 51 S N 4.921 120.647 115.700 0.044 0.000 2.756 51 S HA 0.809 5.271 4.470 -0.013 0.000 0.303 51 S C -1.129 173.466 174.600 -0.009 0.000 1.135 51 S CA -0.350 57.856 58.200 0.010 0.000 1.066 51 S CB 1.239 64.450 63.200 0.018 0.000 1.008 51 S HN 0.459 nan 8.310 nan 0.000 0.482 52 V N 4.294 124.167 119.914 -0.067 0.000 2.925 52 V HA 0.498 4.610 4.120 -0.013 0.000 0.311 52 V C -0.614 175.395 176.094 -0.141 0.000 1.104 52 V CA -0.896 61.343 62.300 -0.102 0.000 0.954 52 V CB 2.274 33.979 31.823 -0.198 0.000 1.022 52 V HN 0.873 nan 8.190 nan 0.000 0.427 53 E N 1.964 122.093 120.200 -0.118 0.000 2.089 53 E HA 0.413 4.756 4.350 -0.013 0.000 0.284 53 E C -0.875 175.610 176.600 -0.191 0.000 1.023 53 E CA -0.320 55.998 56.400 -0.137 0.000 0.819 53 E CB 1.801 31.448 29.700 -0.089 0.000 1.076 53 E HN 0.433 nan 8.360 nan 0.000 0.396 54 V N 2.958 122.720 119.914 -0.254 0.000 2.583 54 V HA -0.002 4.111 4.120 -0.013 0.000 0.287 54 V C 0.534 176.461 176.094 -0.279 0.000 1.051 54 V CA -0.181 61.947 62.300 -0.285 0.000 1.010 54 V CB 1.590 33.190 31.823 -0.372 0.000 0.988 54 V HN 0.601 nan 8.190 nan 0.000 0.478 55 S N 3.944 119.506 115.700 -0.229 0.000 2.443 55 S HA 0.290 4.752 4.470 -0.013 0.000 0.284 55 S C 1.301 175.712 174.600 -0.315 0.000 1.206 55 S CA -0.098 57.970 58.200 -0.220 0.000 1.074 55 S CB 0.748 63.870 63.200 -0.130 0.000 0.963 55 S HN 0.952 nan 8.310 nan 0.000 0.501 56 A N 4.618 127.150 122.820 -0.480 0.000 1.933 56 A HA -0.081 4.231 4.320 -0.013 0.000 0.218 56 A C 1.967 179.321 177.584 -0.382 0.000 1.175 56 A CA 1.863 53.454 52.037 -0.743 0.000 0.628 56 A CB -0.778 17.269 19.000 -1.589 0.000 0.814 56 A HN 0.857 nan 8.150 nan 0.000 0.444 57 E N 0.193 120.324 120.200 -0.115 0.000 2.085 57 E HA -0.222 4.120 4.350 -0.013 0.000 0.194 57 E C 1.650 178.231 176.600 -0.031 0.000 0.994 57 E CA 1.621 58.032 56.400 0.018 0.000 0.801 57 E CB -0.267 29.470 29.700 0.061 0.000 0.743 57 E HN 0.541 nan 8.360 nan 0.000 0.453 58 D N -0.775 119.606 120.400 -0.031 0.000 2.092 58 D HA -0.163 4.469 4.640 -0.013 0.000 0.193 58 D C 1.874 178.180 176.300 0.011 0.000 0.994 58 D CA 1.075 55.102 54.000 0.046 0.000 0.828 58 D CB -0.238 40.604 40.800 0.070 0.000 0.963 58 D HN 0.245 nan 8.370 nan 0.000 0.450 59 L N 0.096 121.265 121.223 -0.090 0.000 2.027 59 L HA -0.041 4.291 4.340 -0.013 0.000 0.206 59 L C 2.164 178.938 176.870 -0.161 0.000 1.074 59 L CA 1.361 56.109 54.840 -0.153 0.000 0.745 59 L CB -0.870 41.038 42.059 -0.252 0.000 0.898 59 L HN 0.168 nan 8.230 nan 0.000 0.433 60 L N -0.729 120.371 121.223 -0.205 0.000 2.083 60 L HA -0.167 4.166 4.340 -0.013 0.000 0.209 60 L C 2.359 179.254 176.870 0.042 0.000 1.083 60 L CA 2.531 57.317 54.840 -0.089 0.000 0.752 60 L CB -0.918 41.080 42.059 -0.102 0.000 0.899 60 L HN 0.636 nan 8.230 nan 0.000 0.433 61 T N -5.996 108.554 114.554 -0.007 0.000 3.040 61 T HA -0.018 4.325 4.350 -0.013 0.000 0.252 61 T C 1.671 176.366 174.700 -0.008 0.000 1.064 61 T CA 0.749 62.851 62.100 0.005 0.000 1.110 61 T CB -0.929 67.941 68.868 0.003 0.000 0.921 61 T HN 0.356 nan 8.240 nan 0.000 0.480 62 c N 0.497 119.077 118.600 -0.033 0.000 2.912 62 c HA 0.407 4.969 4.570 -0.013 0.000 0.274 62 c C 2.887 176.858 174.090 -0.198 0.000 1.248 62 c CA -0.701 55.625 56.329 -0.005 0.000 1.694 62 c CB -1.415 41.207 42.510 0.188 0.000 2.024 62 c HN 0.776 nan 8.230 nan 0.000 0.605 63 c N 0.968 119.262 118.600 -0.511 0.000 2.440 63 c HA 0.335 4.897 4.570 -0.013 0.000 0.278 63 c C 2.056 176.000 174.090 -0.243 0.000 1.295 63 c CA 1.549 57.399 56.329 -0.799 0.000 1.738 63 c CB -1.591 40.480 42.510 -0.733 0.000 1.987 63 c HN 0.771 nan 8.230 nan 0.000 0.492 64 G N 0.287 109.010 108.800 -0.127 0.000 2.566 64 G HA2 -0.341 3.611 3.960 -0.013 0.000 0.280 64 G HA3 -0.341 3.611 3.960 -0.013 0.000 0.280 64 G C 1.062 175.924 174.900 -0.063 0.000 1.225 64 G CA 0.500 45.565 45.100 -0.058 0.000 0.966 64 G HN 0.573 nan 8.290 nan 0.000 0.560 65 S N -0.292 115.397 115.700 -0.018 0.000 2.374 65 S HA -0.216 4.246 4.470 -0.013 0.000 0.227 65 S C 2.375 176.987 174.600 0.021 0.000 1.037 65 S CA 2.395 60.594 58.200 -0.003 0.000 1.024 65 S CB -0.348 62.864 63.200 0.020 0.000 0.861 65 S HN 0.589 nan 8.310 nan 0.000 0.456 66 M N 0.277 119.899 119.600 0.036 0.000 2.149 66 M HA -0.165 4.308 4.480 -0.013 0.000 0.261 66 M C 1.466 177.823 176.300 0.094 0.000 1.064 66 M CA 1.516 56.861 55.300 0.076 0.000 1.102 66 M CB -0.297 32.372 32.600 0.115 0.000 1.369 66 M HN 0.372 nan 8.290 nan 0.000 0.408 67 c N 0.534 119.095 118.600 -0.064 0.000 2.799 67 c HA 0.427 4.990 4.570 -0.013 0.000 0.267 67 c C 1.449 175.061 174.090 -0.797 0.000 1.257 67 c CA 0.273 56.410 56.329 -0.319 0.000 1.702 67 c CB -0.985 41.266 42.510 -0.433 0.000 1.934 67 c HN 0.910 nan 8.230 nan 0.000 0.594 68 G N 0.740 109.204 108.800 -0.559 0.000 2.637 68 G HA2 -0.118 3.835 3.960 -0.013 0.000 0.211 68 G HA3 -0.118 3.835 3.960 -0.013 0.000 0.211 68 G C -0.763 173.876 174.900 -0.435 0.000 1.213 68 G CA 0.235 44.846 45.100 -0.815 0.000 1.207 68 G HN 0.228 nan 8.290 nan 0.000 0.559 69 D N 1.823 121.969 120.400 -0.424 0.000 2.837 69 D HA 0.451 5.083 4.640 -0.013 0.000 0.340 69 D C 1.327 177.598 176.300 -0.048 0.000 1.451 69 D CA 1.242 55.134 54.000 -0.180 0.000 0.798 69 D CB 0.545 41.257 40.800 -0.147 0.000 1.169 69 D HN 1.487 nan 8.370 nan 0.000 0.449 70 G N 1.048 109.877 108.800 0.048 0.000 2.596 70 G HA2 -0.416 3.536 3.960 -0.013 0.000 0.304 70 G HA3 -0.416 3.536 3.960 -0.013 0.000 0.304 70 G C 1.352 176.439 174.900 0.313 0.000 1.189 70 G CA 0.469 45.716 45.100 0.244 0.000 0.986 70 G HN 0.422 nan 8.290 nan 0.000 0.548 71 c N 1.767 120.469 118.600 0.171 0.000 2.491 71 c HA 0.191 4.754 4.570 -0.013 0.000 0.277 71 c C 1.834 175.992 174.090 0.114 0.000 1.455 71 c CA 0.913 57.330 56.329 0.147 0.000 1.758 71 c CB -1.270 41.287 42.510 0.078 0.000 1.745 71 c HN 0.534 nan 8.230 nan 0.000 0.558 72 N N 0.720 119.467 118.700 0.078 0.000 2.321 72 N HA 0.302 5.034 4.740 -0.013 0.000 0.242 72 N C 0.522 176.027 175.510 -0.008 0.000 1.141 72 N CA 0.708 53.774 53.050 0.026 0.000 0.864 72 N CB 0.602 39.085 38.487 -0.008 0.000 1.100 72 N HN 0.597 nan 8.380 nan 0.000 0.510 73 G N -1.090 107.745 108.800 0.059 0.000 2.570 73 G HA2 0.259 4.211 3.960 -0.013 0.000 0.686 73 G HA3 0.259 4.211 3.960 -0.013 0.000 0.686 73 G C -0.463 174.126 174.900 -0.519 0.000 1.257 73 G CA -0.617 44.459 45.100 -0.040 0.000 0.846 73 G HN 0.473 nan 8.290 nan 0.000 0.627 74 G N -1.333 106.898 108.800 -0.947 0.000 2.554 74 G HA2 0.719 4.671 3.960 -0.013 0.000 0.306 74 G HA3 0.719 4.671 3.960 -0.013 0.000 0.306 74 G C -2.100 172.113 174.900 -1.144 0.000 1.320 74 G CA -0.512 43.433 45.100 -1.926 0.000 0.800 74 G HN 1.216 nan 8.290 nan 0.000 0.481 75 Y N 0.275 120.139 120.300 -0.727 0.000 2.338 75 Y HA 0.461 5.003 4.550 -0.013 0.000 0.328 75 Y C -1.768 174.150 175.900 0.029 0.000 0.965 75 Y CA -2.528 55.439 58.100 -0.221 0.000 1.208 75 Y CB 2.094 40.428 38.460 -0.210 0.000 1.132 75 Y HN 0.242 nan 8.280 nan 0.000 0.469 76 P HA -0.261 nan 4.420 nan 0.000 0.214 76 P C 1.453 178.996 177.300 0.406 0.000 1.163 76 P CA 2.777 66.112 63.100 0.393 0.000 0.889 76 P CB 0.313 32.184 31.700 0.285 0.000 0.790 77 A N -0.436 122.526 122.820 0.237 0.000 1.948 77 A HA -0.260 4.052 4.320 -0.013 0.000 0.220 77 A C 2.114 179.861 177.584 0.271 0.000 1.177 77 A CA 2.052 54.195 52.037 0.177 0.000 0.636 77 A CB -1.316 17.721 19.000 0.061 0.000 0.815 77 A HN 0.139 nan 8.150 nan 0.000 0.449 78 E N -0.248 120.102 120.200 0.249 0.000 2.152 78 E HA 0.088 4.430 4.350 -0.013 0.000 0.192 78 E C 2.207 179.003 176.600 0.327 0.000 0.983 78 E CA 1.025 57.569 56.400 0.240 0.000 0.818 78 E CB -0.424 29.389 29.700 0.189 0.000 0.758 78 E HN 0.584 nan 8.360 nan 0.000 0.467 79 A N 0.040 123.093 122.820 0.388 0.000 1.877 79 A HA -0.184 4.128 4.320 -0.013 0.000 0.216 79 A C 1.780 179.587 177.584 0.372 0.000 1.186 79 A CA 1.425 53.700 52.037 0.398 0.000 0.620 79 A CB -1.052 18.184 19.000 0.394 0.000 0.822 79 A HN 0.372 nan 8.150 nan 0.000 0.443 80 W N -0.054 121.386 121.300 0.232 0.000 2.388 80 W HA -0.089 4.562 4.660 -0.014 0.000 0.294 80 W C 2.234 178.953 176.519 0.335 0.000 1.212 80 W CA 1.110 58.625 57.345 0.283 0.000 1.271 80 W CB -0.502 29.054 29.460 0.160 0.000 1.126 80 W HN 0.397 nan 8.180 nan 0.000 0.535 81 N N 0.168 119.143 118.700 0.459 0.000 2.104 81 N HA -0.241 4.491 4.740 -0.013 0.000 0.190 81 N C 1.596 177.288 175.510 0.303 0.000 1.024 81 N CA 1.490 54.723 53.050 0.305 0.000 0.853 81 N CB -0.873 37.749 38.487 0.225 0.000 1.008 81 N HN 0.115 nan 8.380 nan 0.000 0.424 82 F N -0.212 119.866 119.950 0.214 0.000 2.126 82 F HA -0.166 4.354 4.527 -0.013 0.000 0.299 82 F C 2.124 178.048 175.800 0.207 0.000 1.096 82 F CA 1.672 59.782 58.000 0.182 0.000 1.255 82 F CB -0.671 38.433 39.000 0.174 0.000 0.997 82 F HN 0.222 nan 8.300 nan 0.000 0.479 83 W N 1.549 122.895 121.300 0.076 0.000 2.374 83 W HA -0.201 4.452 4.660 -0.012 0.000 0.288 83 W C 2.655 179.153 176.519 -0.035 0.000 1.218 83 W CA 2.857 60.161 57.345 -0.068 0.000 1.245 83 W CB -1.009 28.410 29.460 -0.068 0.000 1.126 83 W HN 0.176 nan 8.180 nan 0.000 0.545 84 T N -1.739 112.786 114.554 -0.048 0.000 2.951 84 T HA -0.112 4.230 4.350 -0.013 0.000 0.268 84 T C 1.986 176.635 174.700 -0.086 0.000 1.073 84 T CA 1.403 63.388 62.100 -0.192 0.000 1.134 84 T CB -0.269 68.530 68.868 -0.114 0.000 0.884 84 T HN 0.350 nan 8.240 nan 0.000 0.479 85 R N 0.193 120.646 120.500 -0.078 0.000 2.072 85 R HA 0.294 4.626 4.340 -0.013 0.000 0.214 85 R C 2.086 178.337 176.300 -0.081 0.000 1.168 85 R CA 0.490 56.543 56.100 -0.078 0.000 1.020 85 R CB 0.085 30.349 30.300 -0.059 0.000 0.914 85 R HN 0.137 nan 8.270 nan 0.000 0.449 86 K N -0.428 119.758 120.400 -0.357 0.000 2.354 86 K HA 0.259 4.571 4.320 -0.013 0.000 0.194 86 K C -0.297 176.056 176.600 -0.411 0.000 1.045 86 K CA 0.679 56.736 56.287 -0.383 0.000 1.026 86 K CB 1.065 33.050 32.500 -0.857 0.000 0.866 86 K HN 0.471 nan 8.250 nan 0.000 0.530 87 G N 0.296 108.774 108.800 -0.537 0.000 2.860 87 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.553 87 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.553 87 G C -1.083 173.625 174.900 -0.321 0.000 1.439 87 G CA -0.417 44.227 45.100 -0.762 0.000 0.879 87 G HN 0.114 nan 8.290 nan 0.000 0.545 88 L N -0.292 120.840 121.223 -0.152 0.000 2.431 88 L HA 0.669 5.001 4.340 -0.013 0.000 0.266 88 L C 0.975 177.795 176.870 -0.083 0.000 0.978 88 L CA -1.317 53.493 54.840 -0.049 0.000 0.822 88 L CB 2.005 44.068 42.059 0.007 0.000 1.310 88 L HN 1.006 nan 8.230 nan 0.000 0.409 89 V N -0.616 119.213 119.914 -0.142 0.000 3.336 89 V HA 0.551 4.663 4.120 -0.013 0.000 0.304 89 V C 0.662 176.728 176.094 -0.046 0.000 1.073 89 V CA -0.496 61.734 62.300 -0.116 0.000 1.074 89 V CB 1.362 33.032 31.823 -0.254 0.000 1.161 89 V HN 0.907 nan 8.190 nan 0.000 0.460 90 S N 0.187 115.868 115.700 -0.032 0.000 2.614 90 S HA 0.738 5.200 4.470 -0.013 0.000 0.265 90 S C 0.216 174.705 174.600 -0.185 0.000 1.303 90 S CA 0.078 58.210 58.200 -0.112 0.000 1.000 90 S CB 0.771 63.924 63.200 -0.078 0.000 0.935 90 S HN 2.428 nan 8.310 nan 0.000 0.551 91 G N -0.101 108.595 108.800 -0.172 0.000 2.174 91 G HA2 0.523 4.475 3.960 -0.013 0.000 0.312 91 G HA3 0.523 4.475 3.960 -0.013 0.000 0.312 91 G C -0.204 174.633 174.900 -0.105 0.000 1.663 91 G CA -0.360 44.650 45.100 -0.150 0.000 0.920 91 G HN 0.992 nan 8.290 nan 0.000 0.664 92 G N 0.161 108.920 108.800 -0.069 0.000 2.666 92 G HA2 0.637 4.589 3.960 -0.013 0.000 0.207 92 G HA3 0.637 4.589 3.960 -0.013 0.000 0.207 92 G C 0.478 175.404 174.900 0.043 0.000 1.481 92 G CA -0.921 44.167 45.100 -0.020 0.000 1.071 92 G HN 0.721 nan 8.290 nan 0.000 0.572 93 L N -0.900 120.366 121.223 0.072 0.000 2.468 93 L HA 0.247 4.579 4.340 -0.013 0.000 0.254 93 L C 0.198 177.176 176.870 0.179 0.000 1.171 93 L CA -0.858 54.071 54.840 0.148 0.000 0.809 93 L CB 0.736 42.868 42.059 0.122 0.000 1.155 93 L HN 0.520 nan 8.230 nan 0.000 0.473 94 Y N 1.974 122.356 120.300 0.137 0.000 2.802 94 Y HA -0.162 4.380 4.550 -0.013 0.000 0.333 94 Y C 0.801 176.715 175.900 0.024 0.000 1.244 94 Y CA 0.312 58.460 58.100 0.080 0.000 1.558 94 Y CB 0.032 38.541 38.460 0.082 0.000 1.233 94 Y HN 0.589 nan 8.280 nan 0.000 0.547 95 E N 1.587 121.425 120.200 -0.604 0.000 2.883 95 E HA -0.300 4.042 4.350 -0.013 0.000 0.271 95 E C 1.271 177.790 176.600 -0.136 0.000 1.049 95 E CA 1.073 57.184 56.400 -0.481 0.000 0.817 95 E CB -1.679 27.701 29.700 -0.534 0.000 1.407 95 E HN 0.779 nan 8.360 nan 0.000 0.434 96 S N -0.803 114.845 115.700 -0.087 0.000 2.436 96 S HA -0.135 4.327 4.470 -0.013 0.000 0.228 96 S C 0.888 175.556 174.600 0.113 0.000 1.014 96 S CA 0.884 59.101 58.200 0.029 0.000 0.950 96 S CB -0.326 62.891 63.200 0.028 0.000 0.784 96 S HN 0.473 nan 8.310 nan 0.000 0.504 97 H N -0.313 118.732 119.070 -0.041 0.000 2.776 97 H HA -0.109 4.440 4.556 -0.013 0.000 0.300 97 H C -0.796 174.534 175.328 0.004 0.000 1.161 97 H CA 0.748 56.785 56.048 -0.018 0.000 1.147 97 H CB -2.194 27.564 29.762 -0.005 0.000 1.366 97 H HN 0.328 nan 8.280 nan 0.000 0.397 98 V N 0.314 120.250 119.914 0.037 0.000 2.370 98 V HA 0.550 4.662 4.120 -0.013 0.000 0.279 98 V C 1.164 177.201 176.094 -0.095 0.000 1.029 98 V CA 0.687 62.999 62.300 0.019 0.000 0.870 98 V CB 1.467 33.300 31.823 0.017 0.000 0.984 98 V HN 0.861 nan 8.190 nan 0.000 0.451 99 G N 3.549 112.244 108.800 -0.176 0.000 2.725 99 G HA2 -0.229 3.723 3.960 -0.013 0.000 0.220 99 G HA3 -0.229 3.723 3.960 -0.013 0.000 0.220 99 G C 0.859 175.158 174.900 -1.002 0.000 1.357 99 G CA -0.044 44.688 45.100 -0.613 0.000 0.866 99 G HN 1.041 nan 8.290 nan 0.000 0.548 100 c N -0.137 117.818 118.600 -1.074 0.000 2.453 100 c HA 0.284 4.846 4.570 -0.013 0.000 0.277 100 c C 1.563 175.518 174.090 -0.224 0.000 1.262 100 c CA 1.782 57.732 56.329 -0.632 0.000 1.718 100 c CB -0.973 41.362 42.510 -0.292 0.000 2.031 100 c HN 0.591 nan 8.230 nan 0.000 0.480 101 R N 0.707 121.107 120.500 -0.167 0.000 2.639 101 R HA 0.300 4.633 4.340 -0.013 0.000 0.273 101 R C -2.764 173.495 176.300 -0.068 0.000 1.732 101 R CA -1.312 54.747 56.100 -0.068 0.000 1.586 101 R CB 1.068 31.375 30.300 0.012 0.000 1.263 101 R HN 0.432 nan 8.270 nan 0.000 0.615 102 P HA -0.131 nan 4.420 nan 0.000 0.269 102 P C -0.629 176.707 177.300 0.059 0.000 1.215 102 P CA -0.167 62.910 63.100 -0.038 0.000 0.780 102 P CB 0.631 32.267 31.700 -0.108 0.000 0.898 103 Y N 1.995 122.288 120.300 -0.012 0.000 2.620 103 Y HA 0.006 4.549 4.550 -0.012 0.000 0.330 103 Y C 1.645 177.625 175.900 0.133 0.000 1.186 103 Y CA 0.426 58.561 58.100 0.059 0.000 1.467 103 Y CB 0.380 38.935 38.460 0.157 0.000 1.262 103 Y HN 0.373 nan 8.280 nan 0.000 0.550 104 S N 4.373 119.939 115.700 -0.224 0.000 2.556 104 S HA 0.302 4.764 4.470 -0.013 0.000 0.216 104 S C 0.045 174.580 174.600 -0.108 0.000 0.970 104 S CA -0.190 57.953 58.200 -0.094 0.000 0.912 104 S CB -0.432 62.697 63.200 -0.118 0.000 0.790 104 S HN 0.485 nan 8.310 nan 0.000 0.504 105 I N 3.730 123.995 120.570 -0.509 0.000 2.354 105 I HA 0.407 4.570 4.170 -0.013 0.000 0.292 105 I C -2.420 173.380 176.117 -0.528 0.000 0.989 105 I CA -2.851 58.150 61.300 -0.499 0.000 1.188 105 I CB 1.973 39.605 38.000 -0.612 0.000 1.342 105 I HN 0.005 nan 8.210 nan 0.000 0.457 106 P HA 0.142 nan 4.420 nan 0.000 0.269 106 P C -2.588 174.415 177.300 -0.495 0.000 1.209 106 P CA -1.195 61.174 63.100 -1.218 0.000 0.776 106 P CB -0.201 30.946 31.700 -0.921 0.000 0.876 107 P HA 0.103 nan 4.420 nan 0.000 0.272 107 P C -0.254 177.003 177.300 -0.073 0.000 1.240 107 P CA -0.151 62.886 63.100 -0.104 0.000 0.791 107 P CB 0.587 32.282 31.700 -0.008 0.000 0.978 108 c N -0.309 118.303 118.600 0.020 0.000 2.849 108 c HA 0.146 4.708 4.570 -0.013 0.000 0.271 108 c C 0.939 175.102 174.090 0.122 0.000 1.519 108 c CA -0.299 56.091 56.329 0.102 0.000 1.783 108 c CB -1.265 41.244 42.510 -0.001 0.000 2.869 108 c HN 0.575 nan 8.230 nan 0.000 0.527 109 E N 1.704 121.998 120.200 0.155 0.000 2.371 109 E HA 0.432 4.774 4.350 -0.013 0.000 0.257 109 E C 0.099 176.746 176.600 0.078 0.000 1.134 109 E CA -0.052 56.414 56.400 0.110 0.000 0.919 109 E CB 0.874 30.642 29.700 0.113 0.000 1.025 109 E HN 0.250 nan 8.360 nan 0.000 0.438 110 A N 2.534 125.339 122.820 -0.026 0.000 2.580 110 A HA 0.143 4.456 4.320 -0.013 0.000 0.244 110 A C -0.467 177.071 177.584 -0.075 0.000 1.045 110 A CA 0.552 52.505 52.037 -0.141 0.000 0.761 110 A CB -0.940 18.017 19.000 -0.070 0.000 0.962 110 A HN 0.776 nan 8.150 nan 0.000 0.512 111 H N -0.981 118.089 119.070 0.001 0.000 2.806 111 H HA 0.745 5.293 4.556 -0.013 0.000 0.367 111 H C -1.121 174.209 175.328 0.004 0.000 1.136 111 H CA -1.233 54.819 56.048 0.006 0.000 1.178 111 H CB 1.189 30.954 29.762 0.005 0.000 1.718 111 H HN 0.326 nan 8.280 nan 0.000 0.540 112 V N 2.269 122.260 119.914 0.128 0.000 2.789 112 V HA 0.292 4.405 4.120 -0.013 0.000 0.311 112 V C 0.043 176.179 176.094 0.070 0.000 1.073 112 V CA -0.950 61.392 62.300 0.070 0.000 0.921 112 V CB 1.608 33.451 31.823 0.034 0.000 1.009 112 V HN 1.034 nan 8.190 nan 0.000 0.426 113 N N 2.211 120.943 118.700 0.054 0.000 2.909 113 N HA -0.172 4.560 4.740 -0.013 0.000 0.242 113 N C 0.898 176.434 175.510 0.044 0.000 0.975 113 N CA 1.886 54.961 53.050 0.042 0.000 0.921 113 N CB -1.099 37.408 38.487 0.033 0.000 1.112 113 N HN 1.839 nan 8.380 nan 0.000 0.581 114 G N -0.118 108.719 108.800 0.061 0.000 2.351 114 G HA2 -0.054 3.898 3.960 -0.013 0.000 0.297 114 G HA3 -0.054 3.898 3.960 -0.013 0.000 0.297 114 G C 0.584 175.502 174.900 0.030 0.000 1.054 114 G CA 0.754 45.883 45.100 0.048 0.000 1.123 114 G HN 1.137 nan 8.290 nan 0.000 0.512 115 A N 0.378 123.216 122.820 0.030 0.000 2.532 115 A HA 0.642 4.954 4.320 -0.013 0.000 0.273 115 A C 1.107 178.707 177.584 0.026 0.000 1.342 115 A CA 0.310 52.364 52.037 0.028 0.000 0.929 115 A CB 0.298 19.318 19.000 0.033 0.000 1.051 115 A HN 0.520 nan 8.150 nan 0.000 0.521 116 R N 0.042 120.542 120.500 0.000 0.000 2.604 116 R HA 0.385 4.717 4.340 -0.013 0.000 0.270 116 R C -3.138 173.127 176.300 -0.057 0.000 1.052 116 R CA -1.514 54.575 56.100 -0.018 0.000 0.902 116 R CB 1.505 31.743 30.300 -0.104 0.000 1.233 116 R HN 0.071 nan 8.270 nan 0.000 0.455 117 P HA 0.068 nan 4.420 nan 0.000 0.266 117 P C -2.373 174.848 177.300 -0.133 0.000 1.195 117 P CA -0.690 62.375 63.100 -0.058 0.000 0.768 117 P CB 0.140 31.822 31.700 -0.029 0.000 0.838 118 P HA 0.171 nan 4.420 nan 0.000 0.278 118 P C -0.834 176.423 177.300 -0.071 0.000 1.258 118 P CA -0.428 62.637 63.100 -0.057 0.000 0.811 118 P CB 0.750 32.451 31.700 0.003 0.000 1.063 119 c N 1.214 119.799 118.600 -0.024 0.000 2.514 119 c HA 0.564 5.127 4.570 -0.013 0.000 0.392 119 c C 0.969 175.037 174.090 -0.037 0.000 1.294 119 c CA 0.167 56.471 56.329 -0.043 0.000 1.957 119 c CB -0.327 42.174 42.510 -0.015 0.000 2.541 119 c HN 0.687 nan 8.230 nan 0.000 0.569 120 T N -0.136 114.387 114.554 -0.052 0.000 2.893 120 T HA 0.535 4.877 4.350 -0.013 0.000 0.293 120 T C 1.007 175.676 174.700 -0.051 0.000 1.027 120 T CA 0.069 62.142 62.100 -0.046 0.000 0.988 120 T CB 1.696 70.539 68.868 -0.041 0.000 1.043 120 T HN 0.725 nan 8.240 nan 0.000 0.461 121 G N 0.716 109.486 108.800 -0.050 0.000 2.469 121 G HA2 -0.093 3.859 3.960 -0.013 0.000 0.219 121 G HA3 -0.093 3.859 3.960 -0.013 0.000 0.219 121 G C 0.433 175.308 174.900 -0.042 0.000 1.150 121 G CA 0.533 45.602 45.100 -0.052 0.000 0.763 121 G HN 0.871 nan 8.290 nan 0.000 0.561 122 E N 0.242 120.420 120.200 -0.036 0.000 2.081 122 E HA 0.520 4.862 4.350 -0.013 0.000 0.276 122 E C -0.376 176.206 176.600 -0.031 0.000 0.950 122 E CA -0.471 55.910 56.400 -0.030 0.000 0.776 122 E CB 0.843 30.527 29.700 -0.027 0.000 1.094 122 E HN 0.178 nan 8.360 nan 0.000 0.402 123 G N 3.623 112.406 108.800 -0.028 0.000 2.638 123 G HA2 0.252 4.205 3.960 -0.013 0.000 0.302 123 G HA3 0.252 4.205 3.960 -0.013 0.000 0.302 123 G C -0.953 173.934 174.900 -0.022 0.000 1.365 123 G CA -0.699 44.382 45.100 -0.032 0.000 0.987 123 G HN 0.458 nan 8.290 nan 0.000 0.495 124 D N 0.635 121.020 120.400 -0.025 0.000 2.344 124 D HA 0.358 4.991 4.640 -0.013 0.000 0.244 124 D C 0.576 176.867 176.300 -0.016 0.000 1.134 124 D CA 0.332 54.321 54.000 -0.019 0.000 0.930 124 D CB 1.082 41.869 40.800 -0.022 0.000 1.175 124 D HN 0.174 nan 8.370 nan 0.000 0.437 125 T N 2.678 117.230 114.554 -0.003 0.000 2.814 125 T HA 0.301 4.643 4.350 -0.013 0.000 0.297 125 T C -1.957 172.736 174.700 -0.012 0.000 0.956 125 T CA -0.967 61.136 62.100 0.005 0.000 1.123 125 T CB 0.645 69.528 68.868 0.026 0.000 0.902 125 T HN 0.163 nan 8.240 nan 0.000 0.528 126 P HA 0.235 nan 4.420 nan 0.000 0.272 126 P C 0.121 177.408 177.300 -0.021 0.000 1.240 126 P CA -0.579 62.501 63.100 -0.034 0.000 0.791 126 P CB 0.619 32.286 31.700 -0.055 0.000 0.978 127 K N -0.033 120.352 120.400 -0.024 0.000 2.219 127 K HA 0.166 4.478 4.320 -0.013 0.000 0.258 127 K C -0.146 176.442 176.600 -0.021 0.000 1.008 127 K CA -0.317 55.957 56.287 -0.020 0.000 0.928 127 K CB 0.358 32.844 32.500 -0.023 0.000 0.983 127 K HN 0.479 nan 8.250 nan 0.000 0.484 128 c N 2.772 121.361 118.600 -0.017 0.000 2.383 128 c HA 0.168 4.731 4.570 -0.013 0.000 0.350 128 c C 0.370 174.427 174.090 -0.056 0.000 1.173 128 c CA -0.175 56.143 56.329 -0.018 0.000 1.645 128 c CB -1.455 41.057 42.510 0.005 0.000 2.221 128 c HN 0.565 nan 8.230 nan 0.000 0.528 129 S N 5.122 120.776 115.700 -0.076 0.000 2.420 129 S HA 0.373 4.835 4.470 -0.013 0.000 0.313 129 S C 0.353 174.795 174.600 -0.263 0.000 1.079 129 S CA -0.472 57.653 58.200 -0.125 0.000 1.104 129 S CB 0.144 63.296 63.200 -0.080 0.000 0.969 129 S HN 0.834 nan 8.310 nan 0.000 0.471 130 K N 5.153 125.298 120.400 -0.424 0.000 3.192 130 K HA 0.278 4.591 4.320 -0.013 0.000 0.269 130 K C -0.530 175.621 176.600 -0.747 0.000 1.270 130 K CA -0.020 55.644 56.287 -1.038 0.000 1.249 130 K CB -0.213 31.785 32.500 -0.836 0.000 1.528 130 K HN 0.479 nan 8.250 nan 0.000 0.360 131 I N 0.256 120.624 120.570 -0.336 0.000 2.686 131 I HA 0.177 4.340 4.170 -0.013 0.000 0.295 131 I C 0.315 176.487 176.117 0.091 0.000 1.114 131 I CA -0.927 60.342 61.300 -0.051 0.000 1.038 131 I CB 1.519 39.496 38.000 -0.039 0.000 1.238 131 I HN 0.126 nan 8.210 nan 0.000 0.420 132 c N 3.149 121.853 118.600 0.173 0.000 2.520 132 c HA 0.246 4.808 4.570 -0.013 0.000 0.376 132 c C 0.843 175.006 174.090 0.121 0.000 1.268 132 c CA -0.486 55.952 56.329 0.182 0.000 2.414 132 c CB 0.260 42.959 42.510 0.315 0.000 2.521 132 c HN 0.860 nan 8.230 nan 0.000 0.618 133 E N 2.350 122.600 120.200 0.084 0.000 2.437 133 E HA 0.160 4.502 4.350 -0.013 0.000 0.263 133 E C -2.518 174.160 176.600 0.129 0.000 1.030 133 E CA -0.792 55.649 56.400 0.068 0.000 0.934 133 E CB -0.107 29.599 29.700 0.010 0.000 0.943 133 E HN 0.371 nan 8.360 nan 0.000 0.444 134 P HA 0.041 nan 4.420 nan 0.000 0.266 134 P C 0.694 178.076 177.300 0.136 0.000 1.195 134 P CA 1.166 64.329 63.100 0.105 0.000 0.768 134 P CB 0.770 32.519 31.700 0.081 0.000 0.838 135 G N 1.438 110.305 108.800 0.111 0.000 2.299 135 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.237 135 G HA3 -0.290 3.662 3.960 -0.013 0.000 0.237 135 G C -0.156 174.821 174.900 0.129 0.000 1.027 135 G CA -0.224 44.938 45.100 0.103 0.000 0.619 135 G HN 0.568 nan 8.290 nan 0.000 0.513 136 Y N 2.349 122.681 120.300 0.054 0.000 2.359 136 Y HA 0.550 5.092 4.550 -0.013 0.000 0.334 136 Y C 1.552 177.478 175.900 0.044 0.000 1.058 136 Y CA 0.606 58.736 58.100 0.050 0.000 1.244 136 Y CB 1.622 40.115 38.460 0.055 0.000 1.187 136 Y HN 0.236 nan 8.280 nan 0.000 0.510 137 S N 5.263 120.624 115.700 -0.564 0.000 2.356 137 S HA 0.212 4.675 4.470 -0.013 0.000 0.219 137 S C -1.596 172.859 174.600 -0.241 0.000 1.036 137 S CA -0.005 58.014 58.200 -0.301 0.000 0.965 137 S CB -0.915 62.138 63.200 -0.246 0.000 0.864 137 S HN 0.638 nan 8.310 nan 0.000 0.471 138 P HA 0.195 nan 4.420 nan 0.000 0.268 138 P C -0.127 177.207 177.300 0.055 0.000 1.205 138 P CA 0.045 63.077 63.100 -0.113 0.000 0.771 138 P CB 0.578 32.227 31.700 -0.086 0.000 0.858 139 T N -0.140 114.459 114.554 0.074 0.000 2.795 139 T HA -0.060 4.282 4.350 -0.013 0.000 0.314 139 T C 0.985 175.797 174.700 0.186 0.000 1.069 139 T CA -0.078 62.103 62.100 0.135 0.000 1.071 139 T CB 0.108 69.040 68.868 0.107 0.000 0.988 139 T HN 0.362 nan 8.240 nan 0.000 0.543 140 Y N 1.675 122.029 120.300 0.090 0.000 2.040 140 Y HA -0.206 4.337 4.550 -0.013 0.000 0.275 140 Y C 2.643 178.575 175.900 0.055 0.000 1.171 140 Y CA 2.411 60.555 58.100 0.073 0.000 1.123 140 Y CB -0.234 38.258 38.460 0.053 0.000 0.963 140 Y HN 0.656 nan 8.280 nan 0.000 0.493 141 K N 0.405 120.899 120.400 0.157 0.000 2.063 141 K HA -0.238 4.074 4.320 -0.013 0.000 0.208 141 K C 1.997 178.588 176.600 -0.014 0.000 1.048 141 K CA 2.084 58.404 56.287 0.055 0.000 0.928 141 K CB -0.304 32.274 32.500 0.130 0.000 0.713 141 K HN 0.588 nan 8.250 nan 0.000 0.442 142 Q N -0.189 119.618 119.800 0.011 0.000 2.291 142 Q HA -0.144 4.188 4.340 -0.013 0.000 0.205 142 Q C 0.929 176.894 176.000 -0.058 0.000 0.970 142 Q CA 1.210 57.008 55.803 -0.008 0.000 0.876 142 Q CB 0.033 28.778 28.738 0.011 0.000 0.935 142 Q HN 0.239 nan 8.270 nan 0.000 0.455 143 D N -0.092 120.262 120.400 -0.077 0.000 2.339 143 D HA -0.007 4.625 4.640 -0.013 0.000 0.217 143 D C -0.306 175.831 176.300 -0.271 0.000 1.050 143 D CA 0.130 54.077 54.000 -0.088 0.000 0.856 143 D CB 0.365 41.208 40.800 0.072 0.000 0.922 143 D HN -0.180 nan 8.370 nan 0.000 0.518 144 K N 0.852 121.060 120.400 -0.321 0.000 2.350 144 K HA 0.135 4.447 4.320 -0.013 0.000 0.279 144 K C -0.282 176.008 176.600 -0.518 0.000 1.027 144 K CA -0.047 55.982 56.287 -0.430 0.000 0.969 144 K CB 0.686 32.896 32.500 -0.483 0.000 0.954 144 K HN 0.338 nan 8.250 nan 0.000 0.474 145 H N 2.872 121.766 119.070 -0.293 0.000 2.481 145 H HA 0.245 4.794 4.556 -0.012 0.000 0.333 145 H C -0.658 174.533 175.328 -0.228 0.000 1.066 145 H CA -0.459 55.529 56.048 -0.099 0.000 1.209 145 H CB 0.904 30.705 29.762 0.065 0.000 1.445 145 H HN 0.418 nan 8.280 nan 0.000 0.488 146 Y N 0.071 120.354 120.300 -0.028 0.000 2.446 146 Y HA 0.380 4.923 4.550 -0.013 0.000 0.338 146 Y C 1.041 176.378 175.900 -0.939 0.000 1.055 146 Y CA -0.831 57.004 58.100 -0.441 0.000 1.101 146 Y CB 1.660 39.934 38.460 -0.310 0.000 1.221 146 Y HN 0.707 nan 8.280 nan 0.000 0.460 147 G N 0.513 108.292 108.800 -1.701 0.000 2.395 147 G HA2 0.108 4.060 3.960 -0.013 0.000 0.283 147 G HA3 0.108 4.060 3.960 -0.013 0.000 0.283 147 G C -0.088 174.444 174.900 -0.614 0.000 1.178 147 G CA -0.222 43.772 45.100 -1.844 0.000 0.837 147 G HN 0.839 nan 8.290 nan 0.000 0.518 148 Y N 2.580 122.623 120.300 -0.430 0.000 2.184 148 Y HA 0.010 4.552 4.550 -0.013 0.000 0.290 148 Y C 0.829 176.674 175.900 -0.092 0.000 1.129 148 Y CA 1.473 59.465 58.100 -0.180 0.000 1.144 148 Y CB 0.253 38.663 38.460 -0.082 0.000 0.995 148 Y HN 0.672 nan 8.280 nan 0.000 0.513 149 N N -0.623 117.984 118.700 -0.156 0.000 2.934 149 N HA 0.391 5.123 4.740 -0.013 0.000 0.253 149 N C -1.681 173.912 175.510 0.138 0.000 1.466 149 N CA -0.136 52.837 53.050 -0.127 0.000 0.858 149 N CB 1.432 39.799 38.487 -0.200 0.000 1.459 149 N HN 0.141 nan 8.380 nan 0.000 0.532 150 S N -1.631 114.160 115.700 0.152 0.000 2.556 150 S HA 0.854 5.316 4.470 -0.013 0.000 0.271 150 S C -1.625 173.019 174.600 0.073 0.000 1.135 150 S CA -0.804 57.439 58.200 0.070 0.000 0.858 150 S CB 1.176 64.506 63.200 0.217 0.000 1.114 150 S HN 1.046 nan 8.310 nan 0.000 0.468 151 Y N -2.093 118.171 120.300 -0.059 0.000 2.662 151 Y HA 0.767 5.309 4.550 -0.013 0.000 0.334 151 Y C -0.745 175.076 175.900 -0.131 0.000 1.185 151 Y CA -1.179 56.877 58.100 -0.072 0.000 1.074 151 Y CB 0.514 38.947 38.460 -0.044 0.000 1.330 151 Y HN 0.626 nan 8.280 nan 0.000 0.458 152 S N 0.949 116.709 115.700 0.100 0.000 2.586 152 S HA 0.657 5.120 4.470 -0.013 0.000 0.274 152 S C -0.617 174.052 174.600 0.115 0.000 1.281 152 S CA -0.720 57.492 58.200 0.021 0.000 1.035 152 S CB 1.312 64.520 63.200 0.013 0.000 0.962 152 S HN 0.511 nan 8.310 nan 0.000 0.512 153 V N 3.004 122.942 119.914 0.039 0.000 2.472 153 V HA 0.405 4.517 4.120 -0.013 0.000 0.290 153 V C 0.541 176.643 176.094 0.013 0.000 1.037 153 V CA -0.847 61.486 62.300 0.055 0.000 0.908 153 V CB 1.621 33.459 31.823 0.025 0.000 0.985 153 V HN 1.035 nan 8.190 nan 0.000 0.454 154 S N 2.707 118.416 115.700 0.016 0.000 2.589 154 S HA 0.041 4.503 4.470 -0.013 0.000 0.265 154 S C 0.335 174.938 174.600 0.006 0.000 1.342 154 S CA -0.310 57.896 58.200 0.009 0.000 1.005 154 S CB -0.051 63.154 63.200 0.009 0.000 0.909 154 S HN 0.844 nan 8.310 nan 0.000 0.555 155 N N 0.903 119.610 118.700 0.011 0.000 2.895 155 N HA 0.182 4.914 4.740 -0.013 0.000 0.277 155 N C -0.889 174.643 175.510 0.036 0.000 1.185 155 N CA -0.219 52.844 53.050 0.022 0.000 1.106 155 N CB -0.200 38.302 38.487 0.026 0.000 1.422 155 N HN 0.606 nan 8.380 nan 0.000 0.521 156 S N 1.645 117.370 115.700 0.042 0.000 2.689 156 S HA 0.050 4.512 4.470 -0.013 0.000 0.274 156 S C 0.647 175.295 174.600 0.080 0.000 1.176 156 S CA -0.804 57.424 58.200 0.046 0.000 1.014 156 S CB 1.526 64.739 63.200 0.021 0.000 1.071 156 S HN 0.610 nan 8.310 nan 0.000 0.478 157 E N 3.401 123.669 120.200 0.113 0.000 2.070 157 E HA -0.193 4.150 4.350 -0.013 0.000 0.197 157 E C 1.067 177.706 176.600 0.065 0.000 1.004 157 E CA 1.331 57.846 56.400 0.192 0.000 0.805 157 E CB 0.004 29.739 29.700 0.058 0.000 0.744 157 E HN 0.546 nan 8.360 nan 0.000 0.451 158 K N 0.753 121.130 120.400 -0.038 0.000 2.097 158 K HA -0.127 4.186 4.320 -0.013 0.000 0.206 158 K C 1.720 178.283 176.600 -0.062 0.000 1.049 158 K CA 1.190 57.414 56.287 -0.106 0.000 0.933 158 K CB -0.344 32.095 32.500 -0.102 0.000 0.717 158 K HN 0.250 nan 8.250 nan 0.000 0.442 159 D N 0.667 121.060 120.400 -0.011 0.000 2.144 159 D HA -0.048 4.585 4.640 -0.013 0.000 0.200 159 D C 2.027 178.343 176.300 0.026 0.000 0.978 159 D CA 0.689 54.692 54.000 0.006 0.000 0.833 159 D CB -0.117 40.689 40.800 0.010 0.000 0.961 159 D HN 0.168 nan 8.370 nan 0.000 0.470 160 I N 0.239 120.834 120.570 0.042 0.000 2.252 160 I HA -0.215 3.948 4.170 -0.013 0.000 0.245 160 I C 2.403 178.585 176.117 0.109 0.000 1.102 160 I CA 0.725 62.044 61.300 0.031 0.000 1.385 160 I CB -0.150 37.781 38.000 -0.115 0.000 1.064 160 I HN -0.071 nan 8.210 nan 0.000 0.414 161 M N 0.396 120.037 119.600 0.069 0.000 2.080 161 M HA -0.213 4.259 4.480 -0.013 0.000 0.260 161 M C 2.592 178.867 176.300 -0.041 0.000 1.068 161 M CA 2.122 57.277 55.300 -0.242 0.000 1.109 161 M CB -0.566 31.452 32.600 -0.970 0.000 1.342 161 M HN 0.324 nan 8.290 nan 0.000 0.405 162 A N 0.116 122.917 122.820 -0.031 0.000 1.883 162 A HA -0.247 4.066 4.320 -0.013 0.000 0.217 162 A C 1.956 179.647 177.584 0.177 0.000 1.186 162 A CA 2.284 54.370 52.037 0.083 0.000 0.624 162 A CB -0.773 18.252 19.000 0.041 0.000 0.822 162 A HN 0.494 nan 8.150 nan 0.000 0.444 163 E N 0.234 120.527 120.200 0.155 0.000 2.051 163 E HA -0.142 4.200 4.350 -0.013 0.000 0.192 163 E C 1.701 178.458 176.600 0.260 0.000 0.991 163 E CA 1.641 58.153 56.400 0.186 0.000 0.799 163 E CB -0.421 29.371 29.700 0.153 0.000 0.748 163 E HN 0.634 nan 8.360 nan 0.000 0.449 164 I N -0.246 120.517 120.570 0.322 0.000 2.252 164 I HA -0.241 3.921 4.170 -0.013 0.000 0.245 164 I C 2.070 178.495 176.117 0.512 0.000 1.102 164 I CA 1.128 62.701 61.300 0.456 0.000 1.385 164 I CB -0.377 37.987 38.000 0.607 0.000 1.064 164 I HN 0.190 nan 8.210 nan 0.000 0.414 165 Y N 2.010 122.411 120.300 0.168 0.000 2.165 165 Y HA -0.241 4.301 4.550 -0.012 0.000 0.286 165 Y C 2.440 178.415 175.900 0.124 0.000 1.155 165 Y CA 1.568 59.547 58.100 -0.202 0.000 1.164 165 Y CB -0.080 38.292 38.460 -0.145 0.000 0.978 165 Y HN 0.013 nan 8.280 nan 0.000 0.513 166 K N -0.849 119.710 120.400 0.266 0.000 2.099 166 K HA 0.011 4.323 4.320 -0.013 0.000 0.203 166 K C 1.127 177.882 176.600 0.259 0.000 1.047 166 K CA 1.147 57.554 56.287 0.200 0.000 0.963 166 K CB -0.051 32.548 32.500 0.166 0.000 0.759 166 K HN 0.308 nan 8.250 nan 0.000 0.451 167 N N -0.555 118.303 118.700 0.263 0.000 2.210 167 N HA 0.095 4.827 4.740 -0.013 0.000 0.203 167 N C 0.541 176.117 175.510 0.110 0.000 1.175 167 N CA 0.747 53.918 53.050 0.202 0.000 0.894 167 N CB 1.789 40.416 38.487 0.234 0.000 1.041 167 N HN 0.266 nan 8.380 nan 0.000 0.506 168 G N 1.020 109.923 108.800 0.173 0.000 2.434 168 G HA2 -0.129 3.823 3.960 -0.013 0.000 0.671 168 G HA3 -0.129 3.823 3.960 -0.013 0.000 0.671 168 G C -3.108 171.914 174.900 0.203 0.000 1.280 168 G CA -1.139 43.983 45.100 0.038 0.000 0.975 168 G HN -0.099 nan 8.290 nan 0.000 0.510 169 P HA 0.396 nan 4.420 nan 0.000 0.268 169 P C 0.464 177.861 177.300 0.162 0.000 1.208 169 P CA 0.306 63.530 63.100 0.208 0.000 0.777 169 P CB 0.955 32.757 31.700 0.171 0.000 0.875 170 V N -1.090 118.897 119.914 0.120 0.000 3.166 170 V HA 0.600 4.712 4.120 -0.013 0.000 0.317 170 V C -0.314 175.826 176.094 0.077 0.000 1.136 170 V CA -1.028 61.297 62.300 0.040 0.000 1.035 170 V CB 1.783 33.568 31.823 -0.063 0.000 1.110 170 V HN 0.447 nan 8.190 nan 0.000 0.450 171 E N 0.024 120.266 120.200 0.071 0.000 2.204 171 E HA 0.705 5.047 4.350 -0.013 0.000 0.276 171 E C -0.157 176.436 176.600 -0.013 0.000 0.974 171 E CA -0.130 56.336 56.400 0.110 0.000 0.815 171 E CB 1.675 31.574 29.700 0.331 0.000 1.119 171 E HN 1.207 nan 8.360 nan 0.000 0.393 172 G N 1.241 110.038 108.800 -0.005 0.000 2.949 172 G HA2 0.758 4.710 3.960 -0.013 0.000 0.285 172 G HA3 0.758 4.710 3.960 -0.013 0.000 0.285 172 G C -1.606 173.321 174.900 0.044 0.000 1.395 172 G CA -0.353 44.733 45.100 -0.025 0.000 0.901 172 G HN 0.655 nan 8.290 nan 0.000 0.519 173 A N -0.895 121.970 122.820 0.075 0.000 2.539 173 A HA 0.929 5.241 4.320 -0.013 0.000 0.296 173 A C -1.212 176.511 177.584 0.232 0.000 1.073 173 A CA -0.640 51.469 52.037 0.120 0.000 0.700 173 A CB 1.471 20.503 19.000 0.053 0.000 1.296 173 A HN 1.981 nan 8.150 nan 0.000 0.405 174 F N -0.773 119.155 119.950 -0.037 0.000 2.686 174 F HA 0.778 5.298 4.527 -0.011 0.000 0.311 174 F C -0.407 175.353 175.800 -0.067 0.000 1.128 174 F CA -1.042 56.942 58.000 -0.028 0.000 0.946 174 F CB 0.996 39.997 39.000 0.001 0.000 1.336 174 F HN 0.318 nan 8.300 nan 0.000 0.457 175 S N 1.492 117.105 115.700 -0.145 0.000 2.481 175 S HA 0.494 4.956 4.470 -0.013 0.000 0.276 175 S C -0.394 173.899 174.600 -0.512 0.000 1.247 175 S CA -0.605 57.386 58.200 -0.348 0.000 1.053 175 S CB 0.863 63.963 63.200 -0.168 0.000 0.925 175 S HN 0.532 nan 8.310 nan 0.000 0.491 176 V N 5.225 124.707 119.914 -0.720 0.000 2.461 176 V HA 0.295 4.407 4.120 -0.013 0.000 0.275 176 V C -0.669 175.153 176.094 -0.453 0.000 1.047 176 V CA -0.319 61.642 62.300 -0.565 0.000 0.955 176 V CB -0.072 31.441 31.823 -0.518 0.000 0.988 176 V HN 0.731 nan 8.190 nan 0.000 0.471 177 Y N 1.904 122.177 120.300 -0.045 0.000 2.496 177 Y HA 0.270 4.813 4.550 -0.011 0.000 0.331 177 Y C 1.654 177.674 175.900 0.200 0.000 1.140 177 Y CA -0.221 57.887 58.100 0.013 0.000 1.166 177 Y CB 1.801 40.139 38.460 -0.203 0.000 1.249 177 Y HN 0.667 nan 8.280 nan 0.000 0.479 178 S N -0.895 115.010 115.700 0.342 0.000 2.442 178 S HA -0.202 4.260 4.470 -0.013 0.000 0.236 178 S C 1.239 176.047 174.600 0.347 0.000 1.007 178 S CA 1.438 59.804 58.200 0.276 0.000 0.965 178 S CB -0.443 62.870 63.200 0.189 0.000 0.773 178 S HN 0.853 nan 8.310 nan 0.000 0.504 179 D N 0.913 121.587 120.400 0.456 0.000 2.264 179 D HA -0.146 4.486 4.640 -0.013 0.000 0.208 179 D C 1.483 178.112 176.300 0.548 0.000 0.966 179 D CA 0.453 54.733 54.000 0.467 0.000 0.864 179 D CB -0.839 40.252 40.800 0.485 0.000 0.933 179 D HN 0.487 nan 8.370 nan 0.000 0.499 180 F N 1.405 121.597 119.950 0.404 0.000 2.216 180 F HA 0.001 4.520 4.527 -0.013 0.000 0.300 180 F C 2.025 178.048 175.800 0.371 0.000 1.085 180 F CA 0.859 58.959 58.000 0.168 0.000 1.326 180 F CB -0.170 38.779 39.000 -0.085 0.000 1.027 180 F HN -0.116 nan 8.300 nan 0.000 0.497 181 L N -0.220 121.219 121.223 0.361 0.000 2.127 181 L HA -0.218 4.114 4.340 -0.013 0.000 0.211 181 L C 1.786 178.870 176.870 0.356 0.000 1.089 181 L CA 1.155 56.217 54.840 0.371 0.000 0.757 181 L CB -0.674 41.517 42.059 0.219 0.000 0.899 181 L HN 0.182 nan 8.230 nan 0.000 0.434 182 L N -1.767 119.584 121.223 0.213 0.000 2.700 182 L HA 0.096 4.428 4.340 -0.013 0.000 0.234 182 L C 0.374 177.245 176.870 0.001 0.000 1.156 182 L CA -0.647 54.251 54.840 0.097 0.000 0.946 182 L CB -0.345 41.768 42.059 0.089 0.000 1.216 182 L HN 0.084 nan 8.230 nan 0.000 0.493 183 Y N 1.635 121.858 120.300 -0.129 0.000 2.881 183 Y HA -0.237 4.308 4.550 -0.007 0.000 0.335 183 Y C 1.126 176.768 175.900 -0.430 0.000 1.263 183 Y CA 0.989 58.941 58.100 -0.247 0.000 1.572 183 Y CB 0.442 38.645 38.460 -0.428 0.000 1.237 183 Y HN 0.029 nan 8.280 nan 0.000 0.568 184 K N 2.541 122.331 120.400 -1.016 0.000 2.443 184 K HA 0.200 4.512 4.320 -0.013 0.000 0.200 184 K C -0.541 175.467 176.600 -0.986 0.000 1.278 184 K CA 0.668 56.439 56.287 -0.860 0.000 0.925 184 K CB 0.729 32.966 32.500 -0.437 0.000 1.225 184 K HN 0.655 nan 8.250 nan 0.000 0.514 185 S N -1.354 113.692 115.700 -1.091 0.000 2.611 185 S HA 0.689 5.151 4.470 -0.013 0.000 0.268 185 S C 0.066 174.514 174.600 -0.255 0.000 1.156 185 S CA -0.446 57.429 58.200 -0.542 0.000 0.817 185 S CB 1.127 64.167 63.200 -0.268 0.000 1.122 185 S HN 0.445 nan 8.310 nan 0.000 0.466 186 G N -0.322 108.466 108.800 -0.020 0.000 2.642 186 G HA2 -0.040 3.912 3.960 -0.013 0.000 0.231 186 G HA3 -0.040 3.912 3.960 -0.013 0.000 0.231 186 G C -0.727 174.305 174.900 0.220 0.000 1.338 186 G CA -0.377 44.755 45.100 0.053 0.000 0.883 186 G HN 1.777 nan 8.290 nan 0.000 0.570 187 V N 1.020 121.037 119.914 0.172 0.000 2.364 187 V HA 0.431 4.544 4.120 -0.013 0.000 0.272 187 V C 0.328 176.611 176.094 0.316 0.000 1.036 187 V CA -0.301 62.124 62.300 0.209 0.000 0.880 187 V CB 0.981 32.882 31.823 0.130 0.000 0.991 187 V HN 0.839 nan 8.190 nan 0.000 0.460 188 Y N 5.450 125.948 120.300 0.331 0.000 2.544 188 Y HA 0.257 4.799 4.550 -0.014 0.000 0.330 188 Y C 0.354 176.415 175.900 0.267 0.000 1.136 188 Y CA 0.356 58.671 58.100 0.357 0.000 1.417 188 Y CB 0.349 39.011 38.460 0.336 0.000 1.229 188 Y HN 0.634 nan 8.280 nan 0.000 0.532 189 Q N 4.615 124.059 119.800 -0.594 0.000 2.323 189 Q HA 0.128 4.460 4.340 -0.013 0.000 0.271 189 Q C -1.503 174.143 176.000 -0.589 0.000 1.048 189 Q CA -1.213 54.269 55.803 -0.535 0.000 0.792 189 Q CB 1.762 30.303 28.738 -0.328 0.000 1.280 189 Q HN 0.755 nan 8.270 nan 0.000 0.441 190 H N 1.947 120.904 119.070 -0.189 0.000 2.975 190 H HA 0.171 4.720 4.556 -0.012 0.000 0.303 190 H C 0.323 175.609 175.328 -0.070 0.000 1.023 190 H CA 0.395 56.382 56.048 -0.102 0.000 1.473 190 H CB 0.507 30.204 29.762 -0.108 0.000 1.498 190 H HN 0.446 nan 8.280 nan 0.000 0.549 191 V N 1.315 120.960 119.914 -0.448 0.000 3.426 191 V HA 0.358 4.470 4.120 -0.013 0.000 0.271 191 V C 0.103 175.996 176.094 -0.334 0.000 1.530 191 V CA 0.745 62.810 62.300 -0.391 0.000 1.021 191 V CB 0.017 31.753 31.823 -0.146 0.000 0.824 191 V HN 0.784 nan 8.190 nan 0.000 0.432 192 T N -1.998 112.453 114.554 -0.171 0.000 2.739 192 T HA 0.779 5.121 4.350 -0.013 0.000 0.303 192 T C 0.147 175.047 174.700 0.333 0.000 1.389 192 T CA -0.196 61.931 62.100 0.045 0.000 1.001 192 T CB 1.172 70.100 68.868 0.100 0.000 1.436 192 T HN 1.861 nan 8.240 nan 0.000 0.500 193 G N 0.911 109.890 108.800 0.299 0.000 2.663 193 G HA2 0.202 4.154 3.960 -0.013 0.000 0.686 193 G HA3 0.202 4.154 3.960 -0.013 0.000 0.686 193 G C -0.724 174.415 174.900 0.398 0.000 1.246 193 G CA -0.368 44.930 45.100 0.330 0.000 0.795 193 G HN 1.181 nan 8.290 nan 0.000 0.627 194 E N 1.152 121.520 120.200 0.279 0.000 2.318 194 E HA 0.620 4.962 4.350 -0.013 0.000 0.265 194 E C 0.592 177.291 176.600 0.166 0.000 1.069 194 E CA -1.055 55.481 56.400 0.225 0.000 0.893 194 E CB 0.884 30.652 29.700 0.114 0.000 1.076 194 E HN 0.462 nan 8.360 nan 0.000 0.414 195 M N 2.184 121.796 119.600 0.020 0.000 2.239 195 M HA 0.027 4.499 4.480 -0.013 0.000 0.348 195 M C 0.043 176.191 176.300 -0.254 0.000 1.239 195 M CA 0.424 55.496 55.300 -0.380 0.000 1.114 195 M CB 0.748 33.151 32.600 -0.328 0.000 1.641 195 M HN 0.762 nan 8.290 nan 0.000 0.453 196 M N 2.266 121.664 119.600 -0.336 0.000 2.347 196 M HA 0.294 4.766 4.480 -0.013 0.000 0.324 196 M C 0.657 176.825 176.300 -0.220 0.000 1.028 196 M CA 0.096 55.270 55.300 -0.209 0.000 0.988 196 M CB -0.198 32.315 32.600 -0.146 0.000 1.528 196 M HN 0.803 nan 8.290 nan 0.000 0.550 197 G N 0.280 108.913 108.800 -0.279 0.000 2.555 197 G HA2 0.052 4.004 3.960 -0.013 0.000 0.686 197 G HA3 0.052 4.004 3.960 -0.013 0.000 0.686 197 G C -0.273 174.464 174.900 -0.272 0.000 1.275 197 G CA -0.732 44.235 45.100 -0.223 0.000 0.871 197 G HN 0.514 nan 8.290 nan 0.000 0.603 198 G N -0.734 107.950 108.800 -0.192 0.000 2.467 198 G HA2 0.602 4.555 3.960 -0.013 0.000 0.257 198 G HA3 0.602 4.555 3.960 -0.013 0.000 0.257 198 G C -0.442 174.372 174.900 -0.144 0.000 1.227 198 G CA 0.475 45.455 45.100 -0.199 0.000 0.835 198 G HN 1.402 nan 8.290 nan 0.000 0.556 199 H N 0.020 118.846 119.070 -0.407 0.000 2.759 199 H HA 0.629 5.177 4.556 -0.014 0.000 0.354 199 H C -0.357 174.879 175.328 -0.152 0.000 1.074 199 H CA -0.171 55.679 56.048 -0.331 0.000 1.226 199 H CB 1.613 31.010 29.762 -0.608 0.000 1.648 199 H HN 0.696 nan 8.280 nan 0.000 0.529 200 A N 4.316 126.943 122.820 -0.321 0.000 2.309 200 A HA 0.655 4.967 4.320 -0.013 0.000 0.298 200 A C -0.700 176.681 177.584 -0.339 0.000 1.165 200 A CA -0.195 51.731 52.037 -0.184 0.000 0.821 200 A CB -0.234 18.773 19.000 0.011 0.000 1.102 200 A HN 0.626 nan 8.150 nan 0.000 0.500 201 I N -1.167 119.339 120.570 -0.107 0.000 3.467 201 I HA 0.731 4.893 4.170 -0.013 0.000 0.314 201 I C -0.330 175.775 176.117 -0.019 0.000 1.177 201 I CA -1.188 60.064 61.300 -0.079 0.000 0.943 201 I CB 1.535 39.574 38.000 0.065 0.000 1.338 201 I HN 0.629 nan 8.210 nan 0.000 0.482 202 R N 1.293 121.781 120.500 -0.020 0.000 2.437 202 R HA 0.785 5.117 4.340 -0.013 0.000 0.310 202 R C -1.691 174.614 176.300 0.008 0.000 0.955 202 R CA -0.498 55.611 56.100 0.014 0.000 0.851 202 R CB 1.021 31.335 30.300 0.023 0.000 1.161 202 R HN 0.758 nan 8.270 nan 0.000 0.446 203 I N 7.397 127.977 120.570 0.016 0.000 2.321 203 I HA 0.182 4.344 4.170 -0.013 0.000 0.291 203 I C 0.570 176.789 176.117 0.170 0.000 0.998 203 I CA -0.570 60.752 61.300 0.036 0.000 1.227 203 I CB 1.581 39.516 38.000 -0.108 0.000 1.368 203 I HN 0.680 nan 8.210 nan 0.000 0.466 204 L N 3.568 124.939 121.223 0.248 0.000 3.069 204 L HA 0.833 5.165 4.340 -0.013 0.000 0.271 204 L C 0.314 177.396 176.870 0.354 0.000 1.201 204 L CA -0.278 54.745 54.840 0.305 0.000 1.015 204 L CB 0.465 42.679 42.059 0.259 0.000 1.371 204 L HN 0.676 nan 8.230 nan 0.000 0.574 205 G N -0.443 108.634 108.800 0.461 0.000 2.327 205 G HA2 0.374 4.326 3.960 -0.013 0.000 0.291 205 G HA3 0.374 4.326 3.960 -0.013 0.000 0.291 205 G C -2.560 172.690 174.900 0.584 0.000 1.290 205 G CA -0.191 45.160 45.100 0.419 0.000 0.857 205 G HN 0.466 nan 8.290 nan 0.000 0.520 206 W N -1.220 120.183 121.300 0.173 0.000 3.074 206 W HA 0.890 5.540 4.660 -0.017 0.000 0.332 206 W C 0.067 176.293 176.519 -0.489 0.000 1.253 206 W CA -0.654 56.575 57.345 -0.194 0.000 1.180 206 W CB 1.027 30.294 29.460 -0.323 0.000 1.445 206 W HN 1.754 nan 8.180 nan 0.000 0.573 207 G N -0.309 107.932 108.800 -0.932 0.000 2.500 207 G HA2 0.600 4.552 3.960 -0.013 0.000 0.299 207 G HA3 0.600 4.552 3.960 -0.013 0.000 0.299 207 G C -2.343 172.092 174.900 -0.775 0.000 1.242 207 G CA -0.559 44.067 45.100 -0.790 0.000 0.859 207 G HN 1.050 nan 8.290 nan 0.000 0.481 208 V N 0.389 120.160 119.914 -0.238 0.000 2.623 208 V HA 0.669 4.781 4.120 -0.013 0.000 0.304 208 V C -0.801 175.451 176.094 0.263 0.000 1.054 208 V CA -0.609 61.707 62.300 0.027 0.000 0.882 208 V CB 1.695 33.512 31.823 -0.010 0.000 1.002 208 V HN 0.854 nan 8.190 nan 0.000 0.424 209 E N 4.397 124.795 120.200 0.329 0.000 2.224 209 E HA 0.383 4.725 4.350 -0.013 0.000 0.265 209 E C 0.073 176.736 176.600 0.106 0.000 0.878 209 E CA -0.479 56.040 56.400 0.199 0.000 0.759 209 E CB 0.961 30.738 29.700 0.128 0.000 1.164 209 E HN 0.824 nan 8.360 nan 0.000 0.414 210 N N 3.375 122.113 118.700 0.064 0.000 2.701 210 N HA -0.301 4.431 4.740 -0.013 0.000 0.250 210 N C 0.667 176.198 175.510 0.035 0.000 1.046 210 N CA 0.734 53.807 53.050 0.037 0.000 0.733 210 N CB -1.567 36.935 38.487 0.025 0.000 0.973 210 N HN 0.939 nan 8.380 nan 0.000 0.541 211 G N -1.902 106.921 108.800 0.039 0.000 2.179 211 G HA2 -0.303 3.650 3.960 -0.013 0.000 0.260 211 G HA3 -0.303 3.650 3.960 -0.013 0.000 0.260 211 G C 0.086 175.000 174.900 0.024 0.000 0.977 211 G CA 0.670 45.784 45.100 0.023 0.000 0.641 211 G HN 0.567 nan 8.290 nan 0.000 0.533 212 T N 3.742 118.329 114.554 0.055 0.000 2.756 212 T HA 0.567 4.909 4.350 -0.013 0.000 0.290 212 T C -2.311 172.445 174.700 0.093 0.000 0.985 212 T CA -0.965 61.170 62.100 0.058 0.000 0.955 212 T CB 2.620 71.531 68.868 0.071 0.000 0.930 212 T HN 0.170 nan 8.240 nan 0.000 0.451 213 P HA 0.208 nan 4.420 nan 0.000 0.271 213 P C -1.257 176.013 177.300 -0.050 0.000 1.216 213 P CA -0.221 62.821 63.100 -0.098 0.000 0.771 213 P CB 0.264 31.860 31.700 -0.173 0.000 0.864 214 Y N -0.159 120.059 120.300 -0.136 0.000 2.644 214 Y HA 0.723 5.268 4.550 -0.007 0.000 0.338 214 Y C -1.602 174.193 175.900 -0.174 0.000 1.119 214 Y CA -1.731 56.305 58.100 -0.106 0.000 1.060 214 Y CB 0.803 39.284 38.460 0.036 0.000 1.294 214 Y HN 0.273 nan 8.280 nan 0.000 0.472 215 W N 2.614 124.124 121.300 0.351 0.000 2.520 215 W HA 0.605 5.258 4.660 -0.012 0.000 0.323 215 W C -1.053 175.670 176.519 0.340 0.000 1.062 215 W CA -0.885 56.623 57.345 0.272 0.000 1.215 215 W CB 1.907 31.444 29.460 0.127 0.000 1.340 215 W HN 0.541 nan 8.180 nan 0.000 0.516 216 L N 4.822 126.382 121.223 0.561 0.000 2.290 216 L HA 0.658 4.991 4.340 -0.013 0.000 0.284 216 L C -0.695 176.265 176.870 0.150 0.000 1.078 216 L CA -0.342 54.691 54.840 0.322 0.000 0.815 216 L CB 0.534 42.773 42.059 0.300 0.000 1.162 216 L HN 0.217 nan 8.230 nan 0.000 0.435 217 V N 4.504 124.360 119.914 -0.097 0.000 2.760 217 V HA 0.787 4.900 4.120 -0.013 0.000 0.309 217 V C -0.155 175.845 176.094 -0.155 0.000 1.077 217 V CA -0.623 61.473 62.300 -0.341 0.000 0.910 217 V CB 1.593 32.712 31.823 -1.174 0.000 1.008 217 V HN 0.958 nan 8.190 nan 0.000 0.424 218 A N 3.010 125.808 122.820 -0.037 0.000 2.290 218 A HA 0.744 5.056 4.320 -0.013 0.000 0.310 218 A C -0.207 177.355 177.584 -0.037 0.000 1.202 218 A CA -0.348 51.597 52.037 -0.153 0.000 0.837 218 A CB 0.670 19.515 19.000 -0.258 0.000 1.139 218 A HN 0.768 nan 8.150 nan 0.000 0.509 219 N N 0.320 119.035 118.700 0.026 0.000 2.478 219 N HA 0.409 5.141 4.740 -0.013 0.000 0.275 219 N C 0.417 175.765 175.510 -0.270 0.000 1.221 219 N CA 0.121 53.088 53.050 -0.139 0.000 0.979 219 N CB 1.418 39.648 38.487 -0.428 0.000 1.202 219 N HN 0.542 nan 8.380 nan 0.000 0.564 220 S N -0.234 115.225 115.700 -0.401 0.000 2.581 220 S HA 0.268 4.731 4.470 -0.013 0.000 0.245 220 S C -0.481 174.048 174.600 -0.119 0.000 1.115 220 S CA -0.665 57.344 58.200 -0.318 0.000 1.093 220 S CB -0.485 62.473 63.200 -0.403 0.000 0.853 220 S HN 0.519 nan 8.310 nan 0.000 0.479 221 W N 2.437 123.608 121.300 -0.215 0.000 2.764 221 W HA 0.521 5.172 4.660 -0.015 0.000 0.427 221 W C 0.642 177.138 176.519 -0.038 0.000 0.896 221 W CA -1.595 55.637 57.345 -0.189 0.000 2.307 221 W CB -1.476 27.780 29.460 -0.340 0.000 1.192 221 W HN 0.405 nan 8.180 nan 0.000 0.731 222 N N -0.746 118.032 118.700 0.130 0.000 6.320 222 N HA -0.202 4.530 4.740 -0.013 0.000 0.402 222 N C 0.884 176.501 175.510 0.178 0.000 1.032 222 N CA 1.584 54.705 53.050 0.119 0.000 2.000 222 N CB -0.464 38.095 38.487 0.120 0.000 0.715 222 N HN -0.032 nan 8.380 nan 0.000 0.530 223 T N 0.069 114.706 114.554 0.137 0.000 3.023 223 T HA -0.086 4.257 4.350 -0.013 0.000 0.266 223 T C 1.264 176.062 174.700 0.164 0.000 1.093 223 T CA 1.381 63.569 62.100 0.147 0.000 1.129 223 T CB -0.299 68.641 68.868 0.119 0.000 0.899 223 T HN 0.620 nan 8.240 nan 0.000 0.491 224 D N -0.252 120.246 120.400 0.163 0.000 2.264 224 D HA -0.102 4.530 4.640 -0.013 0.000 0.208 224 D C 0.752 177.149 176.300 0.162 0.000 0.966 224 D CA 0.065 54.144 54.000 0.133 0.000 0.864 224 D CB -0.398 40.467 40.800 0.109 0.000 0.933 224 D HN 0.475 nan 8.370 nan 0.000 0.499 225 W N 2.392 123.751 121.300 0.097 0.000 2.218 225 W HA 0.399 5.058 4.660 -0.002 0.000 0.326 225 W C 1.229 177.825 176.519 0.128 0.000 1.276 225 W CA 1.542 58.961 57.345 0.124 0.000 1.210 225 W CB 0.703 30.298 29.460 0.224 0.000 1.143 225 W HN 0.348 nan 8.180 nan 0.000 0.563 226 G N 3.938 112.012 108.800 -1.210 0.000 2.566 226 G HA2 -0.367 3.586 3.960 -0.013 0.000 0.280 226 G HA3 -0.367 3.586 3.960 -0.013 0.000 0.280 226 G C -0.347 174.328 174.900 -0.375 0.000 1.225 226 G CA 0.487 44.865 45.100 -1.204 0.000 0.966 226 G HN 0.731 nan 8.290 nan 0.000 0.560 227 D N 2.099 122.471 120.400 -0.047 0.000 2.563 227 D HA 0.353 4.985 4.640 -0.013 0.000 0.222 227 D C 0.916 177.342 176.300 0.210 0.000 1.145 227 D CA 0.101 54.145 54.000 0.073 0.000 1.001 227 D CB -1.558 39.340 40.800 0.163 0.000 1.049 227 D HN 0.547 nan 8.370 nan 0.000 0.515 228 N N 1.809 120.594 118.700 0.142 0.000 2.735 228 N HA -0.248 4.484 4.740 -0.013 0.000 0.248 228 N C 0.992 176.688 175.510 0.310 0.000 1.083 228 N CA 0.758 53.939 53.050 0.218 0.000 0.703 228 N CB -0.845 37.776 38.487 0.223 0.000 1.005 228 N HN 0.605 nan 8.380 nan 0.000 0.550 229 G N -2.606 106.365 108.800 0.285 0.000 2.241 229 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.244 229 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.244 229 G C 0.134 175.168 174.900 0.223 0.000 0.998 229 G CA 0.277 45.533 45.100 0.260 0.000 0.621 229 G HN 0.349 nan 8.290 nan 0.000 0.519 230 F N 0.628 120.794 119.950 0.360 0.000 2.411 230 F HA 0.821 5.338 4.527 -0.015 0.000 0.324 230 F C 0.520 176.620 175.800 0.500 0.000 1.086 230 F CA -0.551 57.656 58.000 0.345 0.000 1.028 230 F CB 1.137 40.237 39.000 0.167 0.000 1.284 230 F HN 0.247 nan 8.300 nan 0.000 0.501 231 F N -1.512 118.658 119.950 0.366 0.000 2.685 231 F HA 0.740 5.255 4.527 -0.019 0.000 0.315 231 F C -1.772 174.081 175.800 0.090 0.000 1.126 231 F CA -1.683 56.361 58.000 0.073 0.000 0.950 231 F CB 1.354 40.111 39.000 -0.406 0.000 1.360 231 F HN 0.221 nan 8.300 nan 0.000 0.469 232 K N 1.781 122.255 120.400 0.123 0.000 2.259 232 K HA 0.760 5.073 4.320 -0.013 0.000 0.252 232 K C -1.606 175.162 176.600 0.280 0.000 0.936 232 K CA -0.842 55.481 56.287 0.060 0.000 0.810 232 K CB 2.895 35.241 32.500 -0.255 0.000 1.143 232 K HN 0.812 nan 8.250 nan 0.000 0.427 233 I N 2.670 123.447 120.570 0.344 0.000 2.686 233 I HA 0.229 4.391 4.170 -0.013 0.000 0.295 233 I C -1.054 175.288 176.117 0.375 0.000 1.114 233 I CA -1.423 60.152 61.300 0.458 0.000 1.038 233 I CB 1.485 39.793 38.000 0.512 0.000 1.238 233 I HN 0.530 nan 8.210 nan 0.000 0.420 234 L N 6.975 128.338 121.223 0.233 0.000 2.615 234 L HA 0.087 4.419 4.340 -0.013 0.000 0.284 234 L C -0.085 176.882 176.870 0.163 0.000 1.237 234 L CA 1.020 55.910 54.840 0.084 0.000 0.905 234 L CB 0.059 41.993 42.059 -0.209 0.000 1.149 234 L HN 0.720 nan 8.230 nan 0.000 0.499 235 R N 3.690 124.168 120.500 -0.037 0.000 2.589 235 R HA 0.654 4.986 4.340 -0.013 0.000 0.293 235 R C 0.544 176.775 176.300 -0.114 0.000 0.963 235 R CA 0.133 56.079 56.100 -0.256 0.000 0.905 235 R CB 1.219 30.918 30.300 -1.002 0.000 1.144 235 R HN 0.906 nan 8.270 nan 0.000 0.459 236 G N 2.077 110.895 108.800 0.030 0.000 2.184 236 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.206 236 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.206 236 G C 0.252 175.197 174.900 0.076 0.000 0.995 236 G CA 0.155 45.265 45.100 0.017 0.000 0.651 236 G HN 0.590 nan 8.290 nan 0.000 0.511 237 Q N -0.120 119.764 119.800 0.139 0.000 2.084 237 Q HA 0.256 4.588 4.340 -0.013 0.000 0.230 237 Q C 0.253 176.370 176.000 0.193 0.000 0.806 237 Q CA 0.064 55.953 55.803 0.143 0.000 1.083 237 Q CB 0.821 29.639 28.738 0.133 0.000 1.208 237 Q HN 0.301 nan 8.270 nan 0.000 0.462 238 D N 1.688 122.218 120.400 0.216 0.000 2.720 238 D HA -0.258 4.375 4.640 -0.013 0.000 0.229 238 D C -0.551 175.896 176.300 0.245 0.000 1.198 238 D CA 0.771 54.901 54.000 0.215 0.000 0.639 238 D CB -0.903 39.984 40.800 0.144 0.000 1.003 238 D HN 0.451 nan 8.370 nan 0.000 0.411 239 H N 0.149 119.345 119.070 0.210 0.000 2.929 239 H HA 0.149 4.700 4.556 -0.009 0.000 0.317 239 H C 1.202 176.694 175.328 0.273 0.000 1.031 239 H CA 0.878 57.057 56.048 0.218 0.000 1.466 239 H CB 0.356 30.253 29.762 0.224 0.000 1.482 239 H HN 0.487 nan 8.280 nan 0.000 0.561 240 C N 3.334 122.553 119.300 -0.135 0.000 4.265 240 C HA -0.220 4.233 4.460 -0.013 0.000 0.287 240 C C 1.652 176.767 174.990 0.209 0.000 1.451 240 C CA 1.075 60.162 59.018 0.114 0.000 1.966 240 C CB -2.316 25.618 27.740 0.324 0.000 1.302 240 C HN 1.245 nan 8.230 nan 0.000 0.794 241 G N -0.793 108.105 108.800 0.164 0.000 2.148 241 G HA2 -0.318 3.635 3.960 -0.013 0.000 0.254 241 G HA3 -0.318 3.635 3.960 -0.013 0.000 0.254 241 G C 0.472 175.463 174.900 0.152 0.000 0.981 241 G CA 0.488 45.673 45.100 0.142 0.000 0.670 241 G HN 1.022 nan 8.290 nan 0.000 0.528 242 I N 0.474 121.158 120.570 0.190 0.000 2.423 242 I HA 0.028 4.190 4.170 -0.013 0.000 0.254 242 I C 1.955 178.052 176.117 -0.034 0.000 1.151 242 I CA 2.319 63.685 61.300 0.110 0.000 1.421 242 I CB -0.027 38.042 38.000 0.116 0.000 1.079 242 I HN 0.423 nan 8.210 nan 0.000 0.431 243 E N -1.067 119.151 120.200 0.030 0.000 2.474 243 E HA 0.088 4.430 4.350 -0.013 0.000 0.195 243 E C 1.775 178.369 176.600 -0.010 0.000 1.039 243 E CA 0.368 56.755 56.400 -0.021 0.000 0.881 243 E CB 0.223 29.987 29.700 0.107 0.000 0.970 243 E HN 0.362 nan 8.360 nan 0.000 0.486 244 S N 0.568 116.277 115.700 0.015 0.000 2.503 244 S HA 0.090 4.553 4.470 -0.013 0.000 0.215 244 S C 0.706 175.306 174.600 -0.000 0.000 1.003 244 S CA 0.210 58.421 58.200 0.018 0.000 0.910 244 S CB 0.399 63.622 63.200 0.038 0.000 0.790 244 S HN 0.102 nan 8.310 nan 0.000 0.514 245 E N 1.556 121.750 120.200 -0.011 0.000 4.017 245 E HA 0.260 4.603 4.350 -0.013 0.000 0.205 245 E C -1.104 175.468 176.600 -0.048 0.000 1.054 245 E CA -0.047 56.343 56.400 -0.017 0.000 1.398 245 E CB 0.999 30.703 29.700 0.007 0.000 1.164 245 E HN 0.089 nan 8.360 nan 0.000 0.445 246 V N 1.497 121.363 119.914 -0.080 0.000 2.498 246 V HA 0.330 4.442 4.120 -0.013 0.000 0.279 246 V C 0.521 176.508 176.094 -0.179 0.000 1.048 246 V CA -0.606 61.616 62.300 -0.131 0.000 0.967 246 V CB 1.318 33.048 31.823 -0.155 0.000 0.988 246 V HN 0.194 nan 8.190 nan 0.000 0.473 247 V N 2.032 121.768 119.914 -0.297 0.000 3.007 247 V HA 1.110 5.222 4.120 -0.013 0.000 0.311 247 V C -0.334 175.148 176.094 -1.020 0.000 1.120 247 V CA -0.169 61.801 62.300 -0.550 0.000 0.980 247 V CB 1.582 33.096 31.823 -0.514 0.000 1.033 247 V HN 1.285 nan 8.190 nan 0.000 0.429 248 A N 1.369 123.350 122.820 -1.398 0.000 2.588 248 A HA 1.084 5.397 4.320 -0.013 0.000 0.309 248 A C -0.091 176.528 177.584 -1.609 0.000 1.173 248 A CA -0.312 50.602 52.037 -1.872 0.000 0.631 248 A CB 0.928 19.394 19.000 -0.890 0.000 1.364 248 A HN 2.681 nan 8.150 nan 0.000 0.526 249 G N -1.058 107.306 108.800 -0.726 0.000 2.519 249 G HA2 0.549 4.501 3.960 -0.013 0.000 0.292 249 G HA3 0.549 4.501 3.960 -0.013 0.000 0.292 249 G C -1.863 173.366 174.900 0.548 0.000 1.507 249 G CA -0.517 44.632 45.100 0.081 0.000 0.806 249 G HN 0.704 nan 8.290 nan 0.000 0.523 250 I N 1.389 122.295 120.570 0.559 0.000 2.412 250 I HA 0.423 4.586 4.170 -0.013 0.000 0.296 250 I C -2.168 174.131 176.117 0.302 0.000 0.987 250 I CA -2.906 58.654 61.300 0.434 0.000 1.180 250 I CB 1.451 39.688 38.000 0.395 0.000 1.340 250 I HN 0.133 nan 8.210 nan 0.000 0.455 251 P HA 0.248 nan 4.420 nan 0.000 0.274 251 P C -0.275 176.895 177.300 -0.216 0.000 1.231 251 P CA -0.613 62.516 63.100 0.049 0.000 0.790 251 P CB 0.623 32.396 31.700 0.122 0.000 0.951 252 R N 0.878 121.302 120.500 -0.127 0.000 2.490 252 R HA 0.254 4.587 4.340 -0.013 0.000 0.280 252 R C -0.040 176.272 176.300 0.020 0.000 1.077 252 R CA 0.002 56.077 56.100 -0.043 0.000 1.065 252 R CB -0.110 30.181 30.300 -0.015 0.000 1.003 252 R HN 0.421 nan 8.270 nan 0.000 0.470 253 T N 3.046 117.659 114.554 0.099 0.000 2.769 253 T HA 0.021 4.363 4.350 -0.013 0.000 0.293 253 T C 0.641 175.422 174.700 0.134 0.000 0.931 253 T CA -0.237 61.983 62.100 0.199 0.000 1.139 253 T CB 0.373 69.358 68.868 0.196 0.000 0.881 253 T HN 0.456 nan 8.240 nan 0.000 0.532 254 D N 2.361 122.859 120.400 0.162 0.000 2.290 254 D HA 0.009 4.641 4.640 -0.013 0.000 0.224 254 D C 0.945 177.307 176.300 0.103 0.000 0.967 254 D CA -0.134 53.941 54.000 0.125 0.000 0.893 254 D CB -0.431 40.460 40.800 0.152 0.000 1.037 254 D HN 0.548 nan 8.370 nan 0.000 0.477 255 Q N 0.000 119.874 119.800 0.124 0.000 2.315 255 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 255 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 255 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481