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 3drt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 L N 1.510 122.710 121.223 -0.037 0.000 2.257 2 L HA 0.486 4.809 4.340 -0.028 0.000 0.290 2 L C -0.546 176.330 176.870 0.010 0.000 1.044 2 L CA -0.357 54.461 54.840 -0.036 0.000 0.810 2 L CB 1.255 43.305 42.059 -0.015 0.000 1.193 2 L HN 0.571 nan 8.230 nan 0.000 0.425 3 Q N 5.919 125.727 119.800 0.014 0.000 2.243 3 Q HA 0.429 4.752 4.340 -0.028 0.000 0.252 3 Q C -1.047 174.979 176.000 0.043 0.000 0.909 3 Q CA -0.270 55.553 55.803 0.033 0.000 0.922 3 Q CB 2.392 31.148 28.738 0.031 0.000 1.215 3 Q HN 0.632 nan 8.270 nan 0.000 0.427 4 L N 2.271 123.523 121.223 0.050 0.000 2.342 4 L HA 0.341 4.664 4.340 -0.028 0.000 0.276 4 L C -0.478 176.435 176.870 0.071 0.000 0.997 4 L CA -0.454 54.416 54.840 0.049 0.000 0.838 4 L CB 1.809 43.878 42.059 0.017 0.000 1.224 4 L HN 0.486 nan 8.230 nan 0.000 0.416 5 T N 2.618 117.220 114.554 0.079 0.000 2.781 5 T HA 0.283 4.616 4.350 -0.028 0.000 0.305 5 T C 0.001 174.766 174.700 0.108 0.000 1.001 5 T CA -0.485 61.668 62.100 0.087 0.000 0.950 5 T CB 0.739 69.652 68.868 0.076 0.000 0.955 5 T HN 0.445 nan 8.240 nan 0.000 0.471 6 Q N 2.228 122.099 119.800 0.118 0.000 2.299 6 Q HA 0.567 4.890 4.340 -0.028 0.000 0.246 6 Q C -0.069 176.007 176.000 0.128 0.000 0.935 6 Q CA -0.479 55.414 55.803 0.150 0.000 0.887 6 Q CB 1.248 30.084 28.738 0.162 0.000 1.223 6 Q HN 0.842 nan 8.270 nan 0.000 0.439 7 S N 0.951 116.734 115.700 0.139 0.000 2.560 7 S HA 0.491 4.944 4.470 -0.028 0.000 0.283 7 S C -3.001 171.655 174.600 0.092 0.000 1.141 7 S CA -1.357 56.902 58.200 0.100 0.000 0.902 7 S CB 1.547 64.796 63.200 0.081 0.000 1.104 7 S HN 0.245 nan 8.310 nan 0.000 0.454 8 P HA 0.262 nan 4.420 nan 0.000 0.272 8 P C 0.902 178.244 177.300 0.070 0.000 1.240 8 P CA -0.451 62.684 63.100 0.058 0.000 0.791 8 P CB 0.505 32.232 31.700 0.045 0.000 0.978 9 S N -1.485 114.251 115.700 0.060 0.000 2.478 9 S HA 0.104 4.557 4.470 -0.028 0.000 0.222 9 S C 0.720 175.355 174.600 0.059 0.000 1.008 9 S CA 0.387 58.624 58.200 0.062 0.000 0.928 9 S CB -0.283 62.949 63.200 0.054 0.000 0.781 9 S HN 0.529 nan 8.310 nan 0.000 0.518 10 S N -0.223 115.510 115.700 0.055 0.000 2.540 10 S HA 0.747 5.200 4.470 -0.028 0.000 0.275 10 S C -1.356 173.286 174.600 0.069 0.000 1.123 10 S CA -0.808 57.430 58.200 0.063 0.000 0.907 10 S CB 1.731 64.952 63.200 0.036 0.000 1.081 10 S HN 0.431 nan 8.310 nan 0.000 0.476 11 L N 2.544 123.828 121.223 0.101 0.000 2.393 11 L HA 0.839 5.162 4.340 -0.028 0.000 0.260 11 L C -0.920 176.047 176.870 0.162 0.000 1.002 11 L CA -0.170 54.734 54.840 0.107 0.000 0.818 11 L CB 2.297 44.410 42.059 0.091 0.000 1.369 11 L HN 0.762 nan 8.230 nan 0.000 0.412 12 S N 2.623 118.421 115.700 0.165 0.000 2.707 12 S HA 0.919 5.372 4.470 -0.028 0.000 0.312 12 S C -0.933 173.796 174.600 0.215 0.000 1.116 12 S CA 0.175 58.514 58.200 0.233 0.000 1.078 12 S CB 1.009 64.361 63.200 0.254 0.000 0.997 12 S HN 0.949 nan 8.310 nan 0.000 0.477 13 A N 3.536 126.526 122.820 0.283 0.000 2.530 13 A HA 0.948 5.251 4.320 -0.028 0.000 0.288 13 A C -0.401 177.390 177.584 0.345 0.000 1.172 13 A CA -0.710 51.483 52.037 0.261 0.000 0.733 13 A CB 1.567 20.686 19.000 0.198 0.000 1.320 13 A HN 0.691 nan 8.150 nan 0.000 0.419 14 S N -1.271 114.581 115.700 0.254 0.000 2.726 14 S HA 0.622 5.075 4.470 -0.028 0.000 0.308 14 S C -0.345 174.405 174.600 0.250 0.000 1.115 14 S CA -0.504 57.853 58.200 0.262 0.000 0.965 14 S CB 1.588 64.859 63.200 0.118 0.000 1.145 14 S HN 0.693 nan 8.310 nan 0.000 0.532 15 V N 1.564 121.614 119.914 0.227 0.000 2.715 15 V HA 0.462 4.565 4.120 -0.028 0.000 0.299 15 V C 1.377 177.490 176.094 0.031 0.000 1.054 15 V CA 1.238 63.601 62.300 0.106 0.000 1.077 15 V CB 0.281 32.175 31.823 0.118 0.000 0.972 15 V HN 1.290 nan 8.190 nan 0.000 0.484 16 G N 3.354 112.140 108.800 -0.024 0.000 2.176 16 G HA2 -0.191 3.752 3.960 -0.028 0.000 0.253 16 G HA3 -0.191 3.752 3.960 -0.028 0.000 0.253 16 G C -0.038 174.837 174.900 -0.041 0.000 0.979 16 G CA 0.126 45.204 45.100 -0.036 0.000 0.641 16 G HN 0.675 nan 8.290 nan 0.000 0.530 17 D N -0.247 120.130 120.400 -0.037 0.000 2.358 17 D HA 0.554 5.177 4.640 -0.028 0.000 0.244 17 D C 0.791 177.044 176.300 -0.079 0.000 1.163 17 D CA -0.155 53.824 54.000 -0.036 0.000 0.945 17 D CB 0.720 41.521 40.800 0.002 0.000 1.152 17 D HN 0.482 nan 8.370 nan 0.000 0.451 18 R N 1.707 122.163 120.500 -0.072 0.000 2.409 18 R HA 0.532 4.855 4.340 -0.028 0.000 0.313 18 R C -0.993 175.251 176.300 -0.093 0.000 0.953 18 R CA -0.592 55.449 56.100 -0.099 0.000 0.849 18 R CB 0.209 30.459 30.300 -0.085 0.000 1.171 18 R HN 0.541 nan 8.270 nan 0.000 0.458 19 I N 0.061 120.555 120.570 -0.126 0.000 2.608 19 I HA 0.597 4.750 4.170 -0.028 0.000 0.295 19 I C -1.174 174.850 176.117 -0.155 0.000 1.049 19 I CA -0.754 60.475 61.300 -0.119 0.000 1.063 19 I CB 2.878 40.809 38.000 -0.114 0.000 1.248 19 I HN 0.395 nan 8.210 nan 0.000 0.424 20 T N 7.054 121.532 114.554 -0.126 0.000 2.809 20 T HA 0.586 4.919 4.350 -0.028 0.000 0.284 20 T C -0.213 174.414 174.700 -0.122 0.000 0.992 20 T CA -0.416 61.598 62.100 -0.144 0.000 0.957 20 T CB 1.097 69.905 68.868 -0.101 0.000 0.942 20 T HN 0.627 nan 8.240 nan 0.000 0.439 21 I N 1.100 121.562 120.570 -0.180 0.000 2.493 21 I HA 0.815 4.968 4.170 -0.028 0.000 0.298 21 I C 0.253 176.375 176.117 0.010 0.000 0.998 21 I CA -0.803 60.445 61.300 -0.086 0.000 1.137 21 I CB 2.083 40.019 38.000 -0.106 0.000 1.310 21 I HN 0.587 nan 8.210 nan 0.000 0.445 22 T N 2.284 116.934 114.554 0.161 0.000 2.937 22 T HA 0.601 4.934 4.350 -0.028 0.000 0.283 22 T C -0.580 174.385 174.700 0.442 0.000 1.012 22 T CA -0.732 61.547 62.100 0.298 0.000 0.997 22 T CB 1.680 70.658 68.868 0.183 0.000 1.136 22 T HN 0.910 nan 8.240 nan 0.000 0.551 23 c N 1.451 120.306 118.600 0.425 0.000 2.599 23 c HA 0.687 5.240 4.570 -0.028 0.000 0.354 23 c C -0.459 173.782 174.090 0.252 0.000 1.092 23 c CA -0.624 55.861 56.329 0.259 0.000 1.280 23 c CB 0.067 42.591 42.510 0.022 0.000 1.829 23 c HN 1.098 nan 8.230 nan 0.000 0.454 24 R N 3.550 124.156 120.500 0.177 0.000 2.407 24 R HA 0.763 5.086 4.340 -0.028 0.000 0.303 24 R C -0.248 176.136 176.300 0.139 0.000 0.981 24 R CA -0.007 56.192 56.100 0.166 0.000 0.905 24 R CB 1.580 31.949 30.300 0.116 0.000 1.099 24 R HN 0.896 nan 8.270 nan 0.000 0.459 25 A N 1.660 124.580 122.820 0.167 0.000 2.318 25 A HA 0.261 4.564 4.320 -0.028 0.000 0.324 25 A C 0.819 178.466 177.584 0.104 0.000 1.170 25 A CA -0.611 51.506 52.037 0.135 0.000 0.810 25 A CB 1.316 20.429 19.000 0.189 0.000 1.198 25 A HN 0.927 nan 8.150 nan 0.000 0.484 26 S N 1.576 117.317 115.700 0.069 0.000 2.447 26 S HA -0.064 4.389 4.470 -0.028 0.000 0.233 26 S C 0.696 175.321 174.600 0.042 0.000 1.006 26 S CA 1.274 59.500 58.200 0.043 0.000 0.957 26 S CB -0.159 63.051 63.200 0.017 0.000 0.773 26 S HN 0.787 nan 8.310 nan 0.000 0.507 27 Q N -0.224 119.616 119.800 0.067 0.000 2.423 27 Q HA 0.580 4.903 4.340 -0.028 0.000 0.278 27 Q C -0.438 175.691 176.000 0.215 0.000 1.097 27 Q CA -0.659 55.200 55.803 0.093 0.000 0.809 27 Q CB 2.000 30.717 28.738 -0.036 0.000 1.391 27 Q HN 0.396 nan 8.270 nan 0.000 0.428 28 G N 0.646 109.580 108.800 0.223 0.000 2.299 28 G HA2 0.249 4.192 3.960 -0.028 0.000 0.256 28 G HA3 0.249 4.192 3.960 -0.028 0.000 0.256 28 G C 0.455 175.508 174.900 0.255 0.000 1.259 28 G CA 0.060 45.281 45.100 0.202 0.000 0.943 28 G HN 0.580 nan 8.290 nan 0.000 0.479 29 V N 1.023 121.027 119.914 0.150 0.000 3.271 29 V HA 0.295 4.398 4.120 -0.028 0.000 0.327 29 V C 1.319 177.170 176.094 -0.406 0.000 1.389 29 V CA 0.969 63.219 62.300 -0.084 0.000 1.156 29 V CB -1.393 30.460 31.823 0.049 0.000 1.103 29 V HN 1.579 nan 8.190 nan 0.000 0.453 30 T N -0.470 113.921 114.554 -0.271 0.000 13.957 30 T HA -0.384 3.949 4.350 -0.028 0.000 0.419 30 T C 1.095 175.818 174.700 0.038 0.000 1.441 30 T CA 2.760 64.741 62.100 -0.198 0.000 2.339 30 T CB -2.395 66.241 68.868 -0.386 0.000 2.770 30 T HN 2.024 nan 8.240 nan 0.000 0.371 31 S N 0.984 116.673 115.700 -0.019 0.000 2.937 31 S HA 0.706 5.159 4.470 -0.028 0.000 0.252 31 S C 0.897 175.474 174.600 -0.038 0.000 1.022 31 S CA 0.515 58.774 58.200 0.098 0.000 1.079 31 S CB 0.645 63.885 63.200 0.068 0.000 1.035 31 S HN 1.663 nan 8.310 nan 0.000 0.594 32 A N 1.626 124.363 122.820 -0.138 0.000 2.958 32 A HA 0.613 4.916 4.320 -0.028 0.000 0.247 32 A C -0.124 177.283 177.584 -0.295 0.000 1.679 32 A CA -0.150 51.781 52.037 -0.177 0.000 1.345 32 A CB -0.781 18.130 19.000 -0.150 0.000 1.013 32 A HN 0.648 nan 8.150 nan 0.000 0.641 33 L N 0.663 121.667 121.223 -0.364 0.000 2.381 33 L HA 0.750 5.073 4.340 -0.028 0.000 0.274 33 L C -0.052 176.569 176.870 -0.415 0.000 0.988 33 L CA -0.091 54.411 54.840 -0.563 0.000 0.824 33 L CB 1.805 43.173 42.059 -1.151 0.000 1.263 33 L HN 0.319 nan 8.230 nan 0.000 0.410 34 A N 3.732 126.299 122.820 -0.421 0.000 2.320 34 A HA 0.772 5.075 4.320 -0.028 0.000 0.334 34 A C -1.902 175.370 177.584 -0.521 0.000 1.147 34 A CA -0.421 51.392 52.037 -0.373 0.000 0.820 34 A CB 0.721 19.521 19.000 -0.333 0.000 1.218 34 A HN 0.738 nan 8.150 nan 0.000 0.482 35 W N 0.168 121.253 121.300 -0.358 0.000 2.702 35 W HA 0.657 5.303 4.660 -0.023 0.000 0.331 35 W C -1.287 175.037 176.519 -0.325 0.000 1.049 35 W CA 0.123 57.370 57.345 -0.163 0.000 1.230 35 W CB 1.669 31.110 29.460 -0.031 0.000 1.408 35 W HN 0.615 nan 8.180 nan 0.000 0.492 36 Y N 1.296 121.856 120.300 0.434 0.000 2.512 36 Y HA 0.554 5.090 4.550 -0.024 0.000 0.348 36 Y C -0.045 175.991 175.900 0.228 0.000 0.990 36 Y CA -1.685 56.584 58.100 0.281 0.000 1.033 36 Y CB 1.895 40.503 38.460 0.247 0.000 1.259 36 Y HN 0.272 nan 8.280 nan 0.000 0.461 37 R N 2.033 122.634 120.500 0.169 0.000 2.514 37 R HA 0.501 4.824 4.340 -0.028 0.000 0.301 37 R C -1.394 174.842 176.300 -0.106 0.000 0.962 37 R CA -0.623 55.321 56.100 -0.260 0.000 0.882 37 R CB 1.468 31.585 30.300 -0.305 0.000 1.143 37 R HN 0.896 nan 8.270 nan 0.000 0.452 38 Q N 3.833 123.532 119.800 -0.168 0.000 2.275 38 Q HA 0.272 4.595 4.340 -0.028 0.000 0.266 38 Q C -1.373 174.603 176.000 -0.039 0.000 1.002 38 Q CA -0.736 55.054 55.803 -0.022 0.000 0.761 38 Q CB 1.639 30.442 28.738 0.109 0.000 1.255 38 Q HN 0.535 nan 8.270 nan 0.000 0.446 39 K N 4.389 124.781 120.400 -0.015 0.000 2.143 39 K HA 0.414 4.717 4.320 -0.028 0.000 0.272 39 K C -2.324 174.295 176.600 0.031 0.000 1.001 39 K CA -1.827 54.469 56.287 0.015 0.000 0.915 39 K CB 0.839 33.353 32.500 0.024 0.000 1.047 39 K HN 0.444 nan 8.250 nan 0.000 0.458 40 P HA -0.147 nan 4.420 nan 0.000 0.261 40 P C 0.581 177.900 177.300 0.031 0.000 1.173 40 P CA 0.960 64.087 63.100 0.046 0.000 0.760 40 P CB 0.509 32.244 31.700 0.058 0.000 0.783 41 G N 2.076 110.890 108.800 0.023 0.000 2.205 41 G HA2 -0.213 3.730 3.960 -0.028 0.000 0.261 41 G HA3 -0.213 3.730 3.960 -0.028 0.000 0.261 41 G C 0.185 175.088 174.900 0.006 0.000 0.980 41 G CA 0.252 45.360 45.100 0.013 0.000 0.632 41 G HN 0.675 nan 8.290 nan 0.000 0.533 42 S N 1.823 117.527 115.700 0.007 0.000 2.607 42 S HA 0.771 5.224 4.470 -0.028 0.000 0.303 42 S C -2.289 172.306 174.600 -0.010 0.000 1.086 42 S CA -0.882 57.319 58.200 0.001 0.000 0.995 42 S CB 2.890 66.095 63.200 0.009 0.000 1.084 42 S HN 0.331 nan 8.310 nan 0.000 0.507 43 P HA 0.367 nan 4.420 nan 0.000 0.276 43 P C -2.822 174.462 177.300 -0.026 0.000 1.252 43 P CA -1.563 61.514 63.100 -0.038 0.000 0.802 43 P CB -0.843 30.834 31.700 -0.037 0.000 1.035 44 P HA 0.091 nan 4.420 nan 0.000 0.268 44 P C -0.458 176.894 177.300 0.088 0.000 1.208 44 P CA 0.436 63.527 63.100 -0.014 0.000 0.777 44 P CB 0.310 31.878 31.700 -0.220 0.000 0.875 45 Q N 1.848 121.766 119.800 0.197 0.000 2.292 45 Q HA 0.364 4.687 4.340 -0.028 0.000 0.270 45 Q C -1.280 174.881 176.000 0.268 0.000 1.024 45 Q CA -1.057 54.856 55.803 0.183 0.000 0.768 45 Q CB 1.153 29.930 28.738 0.065 0.000 1.250 45 Q HN 0.262 nan 8.270 nan 0.000 0.447 46 L N 4.849 126.229 121.223 0.263 0.000 2.499 46 L HA 0.050 4.373 4.340 -0.028 0.000 0.273 46 L C -0.557 176.292 176.870 -0.035 0.000 1.195 46 L CA 1.041 55.908 54.840 0.045 0.000 0.882 46 L CB 0.376 42.475 42.059 0.066 0.000 1.133 46 L HN 0.921 nan 8.230 nan 0.000 0.483 47 L N 5.155 126.319 121.223 -0.100 0.000 2.586 47 L HA 0.342 4.665 4.340 -0.028 0.000 0.204 47 L C -0.158 176.698 176.870 -0.024 0.000 1.053 47 L CA -0.140 54.630 54.840 -0.118 0.000 0.856 47 L CB 0.122 42.057 42.059 -0.206 0.000 1.192 47 L HN 0.412 nan 8.230 nan 0.000 0.484 48 I N 0.404 120.983 120.570 0.015 0.000 2.466 48 I HA 0.275 4.428 4.170 -0.028 0.000 0.289 48 I C -1.087 175.045 176.117 0.026 0.000 1.026 48 I CA -0.677 60.644 61.300 0.036 0.000 1.078 48 I CB 1.526 39.617 38.000 0.153 0.000 1.249 48 I HN 0.037 nan 8.210 nan 0.000 0.429 49 Y N 2.243 122.525 120.300 -0.031 0.000 2.468 49 Y HA 0.615 5.154 4.550 -0.018 0.000 0.342 49 Y C 0.415 176.296 175.900 -0.032 0.000 1.021 49 Y CA -1.272 56.788 58.100 -0.067 0.000 1.079 49 Y CB 1.025 39.448 38.460 -0.062 0.000 1.226 49 Y HN 0.679 nan 8.280 nan 0.000 0.460 50 D N 1.794 122.244 120.400 0.085 0.000 2.945 50 D HA -0.282 4.341 4.640 -0.028 0.000 0.225 50 D C 0.986 177.276 176.300 -0.017 0.000 1.158 50 D CA 1.894 55.910 54.000 0.026 0.000 0.805 50 D CB -1.156 39.698 40.800 0.089 0.000 1.098 50 D HN 1.681 nan 8.370 nan 0.000 0.426 51 A N -1.885 120.931 122.820 -0.007 0.000 3.261 51 A HA -0.356 3.947 4.320 -0.028 0.000 0.240 51 A C 1.800 179.473 177.584 0.149 0.000 0.644 51 A CA 2.904 55.020 52.037 0.132 0.000 1.228 51 A CB -2.121 17.052 19.000 0.289 0.000 1.281 51 A HN 1.440 nan 8.150 nan 0.000 0.685 52 S N -1.766 113.940 115.700 0.010 0.000 2.687 52 S HA 0.515 4.968 4.470 -0.028 0.000 0.247 52 S C 0.369 174.884 174.600 -0.143 0.000 1.050 52 S CA 0.933 59.117 58.200 -0.027 0.000 1.063 52 S CB 0.213 63.406 63.200 -0.012 0.000 1.039 52 S HN 1.040 nan 8.310 nan 0.000 0.580 53 S N 2.547 118.047 115.700 -0.332 0.000 2.465 53 S HA 0.403 4.856 4.470 -0.028 0.000 0.279 53 S C -0.262 174.017 174.600 -0.534 0.000 1.201 53 S CA -0.581 57.281 58.200 -0.563 0.000 1.053 53 S CB 0.731 63.274 63.200 -1.096 0.000 0.953 53 S HN 0.541 nan 8.310 nan 0.000 0.488 54 L N 3.487 124.574 121.223 -0.227 0.000 2.477 54 L HA 0.162 4.485 4.340 -0.028 0.000 0.272 54 L C 0.548 177.445 176.870 0.045 0.000 1.157 54 L CA -0.309 54.494 54.840 -0.061 0.000 0.889 54 L CB 0.500 42.562 42.059 0.006 0.000 1.158 54 L HN 0.595 nan 8.230 nan 0.000 0.473 55 E N 3.968 124.250 120.200 0.137 0.000 2.344 55 E HA 0.002 4.335 4.350 -0.028 0.000 0.270 55 E C -0.117 176.575 176.600 0.153 0.000 1.021 55 E CA 0.061 56.623 56.400 0.269 0.000 0.887 55 E CB 0.990 30.810 29.700 0.200 0.000 0.997 55 E HN 0.520 nan 8.360 nan 0.000 0.429 56 S N 3.570 119.361 115.700 0.151 0.000 2.593 56 S HA 0.252 4.705 4.470 -0.028 0.000 0.300 56 S C 1.157 175.796 174.600 0.065 0.000 1.267 56 S CA 1.176 59.430 58.200 0.091 0.000 1.065 56 S CB -0.472 62.769 63.200 0.067 0.000 0.807 56 S HN 1.171 nan 8.310 nan 0.000 0.499 57 G N 2.715 111.551 108.800 0.059 0.000 2.175 57 G HA2 -0.217 3.726 3.960 -0.028 0.000 0.244 57 G HA3 -0.217 3.726 3.960 -0.028 0.000 0.244 57 G C 0.053 174.987 174.900 0.057 0.000 0.982 57 G CA 0.059 45.190 45.100 0.051 0.000 0.641 57 G HN 1.060 nan 8.290 nan 0.000 0.527 58 V N 1.895 121.847 119.914 0.065 0.000 2.539 58 V HA 0.507 4.610 4.120 -0.028 0.000 0.292 58 V C -1.296 174.892 176.094 0.156 0.000 1.045 58 V CA -1.558 60.785 62.300 0.072 0.000 0.945 58 V CB 1.438 33.266 31.823 0.009 0.000 0.993 58 V HN 0.115 nan 8.190 nan 0.000 0.464 59 P HA 0.014 nan 4.420 nan 0.000 0.266 59 P C 0.850 178.291 177.300 0.236 0.000 1.193 59 P CA 0.211 63.459 63.100 0.248 0.000 0.770 59 P CB 0.464 32.353 31.700 0.315 0.000 0.836 60 S N 2.864 118.621 115.700 0.096 0.000 2.481 60 S HA -0.165 4.288 4.470 -0.028 0.000 0.231 60 S C 1.543 176.131 174.600 -0.019 0.000 0.996 60 S CA 0.457 58.685 58.200 0.048 0.000 0.942 60 S CB -0.654 62.554 63.200 0.013 0.000 0.768 60 S HN 0.539 nan 8.310 nan 0.000 0.520 61 R N 0.247 120.676 120.500 -0.119 0.000 2.193 61 R HA 0.040 4.363 4.340 -0.028 0.000 0.229 61 R C -0.211 175.856 176.300 -0.388 0.000 1.110 61 R CA 0.564 56.486 56.100 -0.297 0.000 0.988 61 R CB -0.779 29.259 30.300 -0.438 0.000 0.871 61 R HN 0.436 nan 8.270 nan 0.000 0.458 62 F N 1.801 121.713 119.950 -0.063 0.000 2.375 62 F HA 0.324 4.833 4.527 -0.031 0.000 0.333 62 F C 0.624 176.366 175.800 -0.097 0.000 1.104 62 F CA -0.238 57.708 58.000 -0.090 0.000 1.149 62 F CB 1.493 40.462 39.000 -0.053 0.000 1.190 62 F HN 0.107 nan 8.300 nan 0.000 0.533 63 S N 0.323 116.047 115.700 0.040 0.000 2.567 63 S HA 0.876 5.329 4.470 -0.028 0.000 0.270 63 S C -0.879 173.667 174.600 -0.089 0.000 1.152 63 S CA -0.789 57.396 58.200 -0.026 0.000 0.835 63 S CB 1.541 64.709 63.200 -0.054 0.000 1.115 63 S HN 1.054 nan 8.310 nan 0.000 0.459 64 G N 0.070 108.838 108.800 -0.054 0.000 2.659 64 G HA2 0.804 4.747 3.960 -0.028 0.000 0.296 64 G HA3 0.804 4.747 3.960 -0.028 0.000 0.296 64 G C -0.879 174.046 174.900 0.042 0.000 1.369 64 G CA -0.277 44.809 45.100 -0.023 0.000 0.937 64 G HN 1.757 nan 8.290 nan 0.000 0.485 65 S N -1.018 114.742 115.700 0.101 0.000 2.625 65 S HA 0.965 5.418 4.470 -0.028 0.000 0.271 65 S C -0.130 174.534 174.600 0.107 0.000 1.161 65 S CA 0.124 58.369 58.200 0.075 0.000 0.820 65 S CB 1.679 64.880 63.200 0.003 0.000 1.137 65 S HN 2.727 nan 8.310 nan 0.000 0.470 66 G N -0.238 108.537 108.800 -0.041 0.000 2.392 66 G HA2 0.447 4.390 3.960 -0.028 0.000 0.677 66 G HA3 0.447 4.390 3.960 -0.028 0.000 0.677 66 G C -0.711 173.894 174.900 -0.493 0.000 1.334 66 G CA -0.107 44.784 45.100 -0.349 0.000 0.961 66 G HN 1.905 nan 8.290 nan 0.000 0.616 67 S N -0.903 114.282 115.700 -0.858 0.000 2.578 67 S HA 0.758 5.211 4.470 -0.028 0.000 0.285 67 S C 0.901 175.236 174.600 -0.441 0.000 1.126 67 S CA 1.401 59.323 58.200 -0.463 0.000 0.878 67 S CB 0.890 63.988 63.200 -0.170 0.000 1.091 67 S HN 3.008 nan 8.310 nan 0.000 0.450 68 G N 3.041 111.782 108.800 -0.098 0.000 3.487 68 G HA2 -0.341 3.602 3.960 -0.028 0.000 0.295 68 G HA3 -0.341 3.602 3.960 -0.028 0.000 0.295 68 G C 0.962 175.926 174.900 0.106 0.000 1.454 68 G CA 1.389 46.483 45.100 -0.010 0.000 1.039 68 G HN 1.955 nan 8.290 nan 0.000 0.624 69 T N -1.759 112.785 114.554 -0.017 0.000 2.959 69 T HA 0.556 4.889 4.350 -0.028 0.000 0.254 69 T C 0.449 175.186 174.700 0.061 0.000 1.003 69 T CA 1.254 63.414 62.100 0.102 0.000 0.950 69 T CB 1.030 69.938 68.868 0.065 0.000 1.090 69 T HN 0.462 nan 8.240 nan 0.000 0.503 70 E N 0.749 120.810 120.200 -0.231 0.000 2.158 70 E HA 0.704 5.037 4.350 -0.028 0.000 0.271 70 E C -1.574 174.728 176.600 -0.496 0.000 0.911 70 E CA -0.573 55.718 56.400 -0.182 0.000 0.767 70 E CB 1.208 30.833 29.700 -0.124 0.000 1.120 70 E HN 0.346 nan 8.360 nan 0.000 0.405 71 F N 0.485 120.509 119.950 0.124 0.000 2.588 71 F HA 0.604 5.114 4.527 -0.029 0.000 0.310 71 F C 0.118 176.108 175.800 0.316 0.000 1.082 71 F CA -0.815 57.312 58.000 0.213 0.000 0.929 71 F CB 2.253 41.397 39.000 0.238 0.000 1.254 71 F HN 0.283 nan 8.300 nan 0.000 0.455 72 T N 0.737 115.544 114.554 0.423 0.000 2.896 72 T HA 0.734 5.067 4.350 -0.028 0.000 0.297 72 T C -1.834 172.742 174.700 -0.206 0.000 1.108 72 T CA -0.832 61.357 62.100 0.147 0.000 1.004 72 T CB 2.077 70.954 68.868 0.015 0.000 1.159 72 T HN 0.730 nan 8.240 nan 0.000 0.499 73 L N 1.980 122.802 121.223 -0.667 0.000 2.406 73 L HA 0.620 4.943 4.340 -0.028 0.000 0.272 73 L C -1.244 175.322 176.870 -0.507 0.000 0.980 73 L CA -0.292 53.986 54.840 -0.936 0.000 0.831 73 L CB 1.700 42.619 42.059 -1.899 0.000 1.253 73 L HN 1.004 nan 8.230 nan 0.000 0.406 74 T N 6.074 120.434 114.554 -0.323 0.000 2.856 74 T HA 0.593 4.926 4.350 -0.028 0.000 0.283 74 T C 0.004 174.558 174.700 -0.244 0.000 1.008 74 T CA -0.291 61.660 62.100 -0.247 0.000 0.997 74 T CB 1.840 70.602 68.868 -0.176 0.000 0.992 74 T HN 0.461 nan 8.240 nan 0.000 0.454 75 I N 2.978 123.383 120.570 -0.276 0.000 2.428 75 I HA 0.153 4.306 4.170 -0.028 0.000 0.279 75 I C 1.676 177.621 176.117 -0.287 0.000 1.040 75 I CA -0.556 60.524 61.300 -0.366 0.000 1.171 75 I CB 1.387 39.143 38.000 -0.407 0.000 1.312 75 I HN 0.805 nan 8.210 nan 0.000 0.470 76 S N 2.691 118.236 115.700 -0.258 0.000 2.392 76 S HA -0.187 4.266 4.470 -0.028 0.000 0.232 76 S C 1.022 175.519 174.600 -0.171 0.000 1.041 76 S CA 1.502 59.591 58.200 -0.185 0.000 1.026 76 S CB -0.187 62.916 63.200 -0.162 0.000 0.845 76 S HN 0.657 nan 8.310 nan 0.000 0.465 77 T N 1.274 115.700 114.554 -0.214 0.000 3.170 77 T HA 0.384 4.717 4.350 -0.028 0.000 0.315 77 T C -0.859 173.712 174.700 -0.215 0.000 0.967 77 T CA -0.734 61.262 62.100 -0.173 0.000 1.024 77 T CB 0.735 69.525 68.868 -0.130 0.000 1.018 77 T HN 0.317 nan 8.240 nan 0.000 0.449 78 L N 5.861 126.965 121.223 -0.198 0.000 2.499 78 L HA 0.402 4.725 4.340 -0.028 0.000 0.273 78 L C 0.281 177.024 176.870 -0.211 0.000 1.195 78 L CA 0.306 54.999 54.840 -0.245 0.000 0.882 78 L CB 0.222 42.138 42.059 -0.239 0.000 1.133 78 L HN 0.682 nan 8.230 nan 0.000 0.483 79 R N 5.183 125.545 120.500 -0.229 0.000 2.828 79 R HA 0.407 4.730 4.340 -0.028 0.000 0.264 79 R C -1.894 174.320 176.300 -0.143 0.000 1.022 79 R CA -2.140 53.884 56.100 -0.126 0.000 1.021 79 R CB -0.216 30.050 30.300 -0.057 0.000 1.163 79 R HN 0.306 nan 8.270 nan 0.000 0.494 80 P HA -0.161 nan 4.420 nan 0.000 0.216 80 P C 0.641 178.042 177.300 0.167 0.000 1.150 80 P CA 1.301 64.516 63.100 0.193 0.000 0.837 80 P CB 0.244 32.040 31.700 0.161 0.000 0.786 81 E N -0.919 119.335 120.200 0.089 0.000 2.516 81 E HA -0.100 4.233 4.350 -0.028 0.000 0.199 81 E C 0.297 176.959 176.600 0.103 0.000 1.069 81 E CA 0.805 57.267 56.400 0.102 0.000 0.876 81 E CB -0.675 29.082 29.700 0.096 0.000 0.843 81 E HN 0.333 nan 8.360 nan 0.000 0.530 82 D N 0.166 120.574 120.400 0.014 0.000 2.379 82 D HA 0.053 4.676 4.640 -0.028 0.000 0.208 82 D C -0.341 175.992 176.300 0.056 0.000 1.065 82 D CA -0.034 54.014 54.000 0.081 0.000 0.848 82 D CB -0.113 40.681 40.800 -0.010 0.000 0.949 82 D HN 0.081 nan 8.370 nan 0.000 0.509 83 F N 1.728 121.786 119.950 0.180 0.000 2.600 83 F HA 0.413 4.925 4.527 -0.024 0.000 0.345 83 F C 0.910 176.790 175.800 0.134 0.000 1.271 83 F CA -0.392 57.706 58.000 0.164 0.000 1.138 83 F CB -0.129 38.934 39.000 0.105 0.000 1.449 83 F HN -0.163 nan 8.300 nan 0.000 0.645 84 A N 1.222 124.207 122.820 0.275 0.000 2.765 84 A HA 0.821 5.124 4.320 -0.028 0.000 0.305 84 A C -0.620 177.002 177.584 0.063 0.000 1.229 84 A CA -0.691 51.399 52.037 0.088 0.000 0.653 84 A CB 0.819 19.757 19.000 -0.104 0.000 1.375 84 A HN 0.173 nan 8.150 nan 0.000 0.540 85 T N 0.638 115.136 114.554 -0.094 0.000 2.823 85 T HA 0.645 4.978 4.350 -0.028 0.000 0.279 85 T C -1.630 172.905 174.700 -0.275 0.000 0.998 85 T CA 0.270 62.325 62.100 -0.075 0.000 0.994 85 T CB 0.435 69.266 68.868 -0.061 0.000 0.960 85 T HN 0.327 nan 8.240 nan 0.000 0.448 86 Y N 1.512 121.746 120.300 -0.110 0.000 2.429 86 Y HA 0.619 5.154 4.550 -0.025 0.000 0.342 86 Y C -0.566 175.267 175.900 -0.111 0.000 1.004 86 Y CA -1.047 57.078 58.100 0.042 0.000 1.075 86 Y CB 1.300 39.871 38.460 0.186 0.000 1.214 86 Y HN 0.585 nan 8.280 nan 0.000 0.455 87 Y N 0.850 121.455 120.300 0.509 0.000 2.512 87 Y HA 0.607 5.140 4.550 -0.028 0.000 0.348 87 Y C -0.304 175.784 175.900 0.314 0.000 0.990 87 Y CA -1.345 56.989 58.100 0.391 0.000 1.033 87 Y CB 1.731 40.397 38.460 0.344 0.000 1.259 87 Y HN 0.741 nan 8.280 nan 0.000 0.461 88 c N 1.012 119.680 118.600 0.113 0.000 2.493 88 c HA 0.823 5.376 4.570 -0.028 0.000 0.326 88 c C -0.794 173.177 174.090 -0.197 0.000 1.200 88 c CA -0.743 55.303 56.329 -0.472 0.000 1.739 88 c CB 1.317 43.144 42.510 -1.139 0.000 2.300 88 c HN 0.886 nan 8.230 nan 0.000 0.500 89 Q N 1.502 121.103 119.800 -0.333 0.000 2.331 89 Q HA 0.522 4.845 4.340 -0.028 0.000 0.272 89 Q C -1.463 174.253 176.000 -0.473 0.000 1.062 89 Q CA -0.098 55.395 55.803 -0.517 0.000 0.806 89 Q CB 2.286 30.571 28.738 -0.755 0.000 1.312 89 Q HN 0.944 nan 8.270 nan 0.000 0.431 90 Q N 2.292 121.832 119.800 -0.433 0.000 2.282 90 Q HA 0.517 4.840 4.340 -0.028 0.000 0.260 90 Q C -1.143 174.629 176.000 -0.381 0.000 0.964 90 Q CA -0.426 55.163 55.803 -0.357 0.000 0.880 90 Q CB 1.435 30.038 28.738 -0.225 0.000 1.286 90 Q HN 0.605 nan 8.270 nan 0.000 0.445 91 L N 1.809 122.786 121.223 -0.411 0.000 3.209 91 L HA 0.311 4.634 4.340 -0.028 0.000 0.279 91 L C 0.330 176.965 176.870 -0.392 0.000 1.301 91 L CA -0.014 54.428 54.840 -0.664 0.000 1.004 91 L CB -0.095 41.539 42.059 -0.708 0.000 1.402 91 L HN 0.909 nan 8.230 nan 0.000 0.577 92 H N -0.217 118.630 119.070 -0.372 0.000 2.476 92 H HA 0.322 4.862 4.556 -0.026 0.000 0.292 92 H C -0.038 174.954 175.328 -0.559 0.000 1.019 92 H CA 0.617 56.387 56.048 -0.463 0.000 1.330 92 H CB 0.434 29.888 29.762 -0.512 0.000 1.451 92 H HN 0.087 nan 8.280 nan 0.000 0.535 93 F N -0.844 118.988 119.950 -0.197 0.000 2.556 93 F HA 0.367 4.877 4.527 -0.028 0.000 0.327 93 F C -0.888 174.843 175.800 -0.115 0.000 1.059 93 F CA -1.036 56.848 58.000 -0.193 0.000 0.953 93 F CB 1.000 39.965 39.000 -0.059 0.000 1.227 93 F HN -0.142 nan 8.300 nan 0.000 0.478 94 Y N 2.082 122.529 120.300 0.246 0.000 2.342 94 Y HA 0.456 4.991 4.550 -0.027 0.000 0.334 94 Y C -1.777 174.177 175.900 0.090 0.000 1.067 94 Y CA -2.413 55.756 58.100 0.115 0.000 1.128 94 Y CB 0.413 38.883 38.460 0.017 0.000 1.200 94 Y HN 0.288 nan 8.280 nan 0.000 0.464 95 P HA 0.176 nan 4.420 nan 0.000 0.276 95 P C -1.005 176.441 177.300 0.243 0.000 1.244 95 P CA -0.406 62.824 63.100 0.216 0.000 0.801 95 P CB 0.902 32.675 31.700 0.123 0.000 1.006 96 H N -0.081 119.051 119.070 0.104 0.000 2.886 96 H HA 0.202 4.742 4.556 -0.026 0.000 0.329 96 H C 0.149 175.435 175.328 -0.070 0.000 1.044 96 H CA -0.004 56.022 56.048 -0.035 0.000 1.456 96 H CB 0.563 30.294 29.762 -0.051 0.000 1.464 96 H HN 0.309 nan 8.280 nan 0.000 0.573 97 T N 4.151 118.676 114.554 -0.049 0.000 2.856 97 T HA 0.316 4.649 4.350 -0.028 0.000 0.283 97 T C -0.584 173.953 174.700 -0.272 0.000 1.008 97 T CA -0.624 61.441 62.100 -0.060 0.000 0.997 97 T CB 0.781 69.660 68.868 0.019 0.000 0.992 97 T HN 0.232 nan 8.240 nan 0.000 0.454 98 F N 0.734 120.691 119.950 0.011 0.000 2.470 98 F HA 0.653 5.163 4.527 -0.028 0.000 0.329 98 F C 1.184 177.016 175.800 0.054 0.000 1.072 98 F CA -0.560 57.446 58.000 0.010 0.000 0.989 98 F CB 1.184 40.153 39.000 -0.051 0.000 1.193 98 F HN 0.666 nan 8.300 nan 0.000 0.481 99 G N -0.004 108.967 108.800 0.285 0.000 2.588 99 G HA2 0.392 4.335 3.960 -0.028 0.000 0.281 99 G HA3 0.392 4.335 3.960 -0.028 0.000 0.281 99 G C 0.911 176.007 174.900 0.327 0.000 1.236 99 G CA -0.305 44.929 45.100 0.225 0.000 0.969 99 G HN 0.903 nan 8.290 nan 0.000 0.504 100 G N -1.620 107.325 108.800 0.240 0.000 2.813 100 G HA2 0.479 4.422 3.960 -0.028 0.000 0.209 100 G HA3 0.479 4.422 3.960 -0.028 0.000 0.209 100 G C 0.954 176.009 174.900 0.259 0.000 1.150 100 G CA 0.946 46.193 45.100 0.245 0.000 0.785 100 G HN 1.942 nan 8.290 nan 0.000 0.535 101 G N -1.597 107.293 108.800 0.149 0.000 2.721 101 G HA2 0.104 4.047 3.960 -0.028 0.000 0.686 101 G HA3 0.104 4.047 3.960 -0.028 0.000 0.686 101 G C -0.555 174.289 174.900 -0.093 0.000 1.236 101 G CA -0.358 44.548 45.100 -0.325 0.000 0.786 101 G HN 0.543 nan 8.290 nan 0.000 0.616 102 T N 2.818 117.331 114.554 -0.068 0.000 2.841 102 T HA 0.670 5.003 4.350 -0.028 0.000 0.283 102 T C 0.268 175.032 174.700 0.106 0.000 1.000 102 T CA -0.719 61.423 62.100 0.071 0.000 0.977 102 T CB 1.333 70.284 68.868 0.138 0.000 0.979 102 T HN 0.606 nan 8.240 nan 0.000 0.446 103 R N 2.167 122.735 120.500 0.113 0.000 2.294 103 R HA 0.589 4.912 4.340 -0.028 0.000 0.319 103 R C -1.190 175.235 176.300 0.208 0.000 0.984 103 R CA -0.557 55.636 56.100 0.154 0.000 0.861 103 R CB 1.708 32.078 30.300 0.116 0.000 1.104 103 R HN 0.361 nan 8.270 nan 0.000 0.451 104 V N 4.431 124.521 119.914 0.293 0.000 2.349 104 V HA 0.124 4.227 4.120 -0.028 0.000 0.284 104 V C -0.253 176.133 176.094 0.487 0.000 1.014 104 V CA -0.860 61.651 62.300 0.351 0.000 0.826 104 V CB 1.223 33.254 31.823 0.346 0.000 1.009 104 V HN 0.767 nan 8.190 nan 0.000 0.431 105 D N 3.738 124.384 120.400 0.409 0.000 2.449 105 D HA 0.507 5.130 4.640 -0.028 0.000 0.250 105 D C -0.248 176.059 176.300 0.011 0.000 1.050 105 D CA -0.821 53.344 54.000 0.275 0.000 1.024 105 D CB 1.808 42.797 40.800 0.316 0.000 1.218 105 D HN 0.173 nan 8.370 nan 0.000 0.566 106 V N 0.479 120.087 119.914 -0.511 0.000 2.508 106 V HA 0.205 4.308 4.120 -0.028 0.000 0.281 106 V C 0.969 176.875 176.094 -0.315 0.000 1.041 106 V CA -0.488 61.383 62.300 -0.715 0.000 1.016 106 V CB 0.384 31.685 31.823 -0.871 0.000 0.984 106 V HN 0.456 nan 8.190 nan 0.000 0.478 107 R N 5.245 125.657 120.500 -0.147 0.000 2.390 107 R HA 0.563 4.886 4.340 -0.028 0.000 0.291 107 R C 0.016 176.155 176.300 -0.268 0.000 1.070 107 R CA -0.418 55.629 56.100 -0.090 0.000 1.014 107 R CB 0.650 31.007 30.300 0.095 0.000 1.007 107 R HN 0.959 nan 8.270 nan 0.000 0.466 108 R N 0.192 120.424 120.500 -0.447 0.000 2.781 108 R HA 0.322 4.645 4.340 -0.028 0.000 0.269 108 R C -1.015 175.256 176.300 -0.049 0.000 1.025 108 R CA -0.933 54.981 56.100 -0.309 0.000 0.914 108 R CB 0.601 30.628 30.300 -0.455 0.000 1.236 108 R HN 0.575 nan 8.270 nan 0.000 0.465 109 T N -0.757 113.811 114.554 0.024 0.000 2.932 109 T HA 0.191 4.524 4.350 -0.028 0.000 0.312 109 T C 0.689 175.538 174.700 0.249 0.000 1.071 109 T CA -0.751 61.424 62.100 0.125 0.000 1.128 109 T CB 0.731 69.645 68.868 0.077 0.000 0.984 109 T HN 0.339 nan 8.240 nan 0.000 0.549 110 V N 2.242 122.317 119.914 0.269 0.000 2.644 110 V HA 0.378 4.481 4.120 -0.028 0.000 0.305 110 V C 0.814 177.062 176.094 0.256 0.000 1.053 110 V CA 0.421 62.901 62.300 0.300 0.000 1.186 110 V CB -0.457 31.479 31.823 0.188 0.000 0.895 110 V HN 1.248 nan 8.190 nan 0.000 0.490 111 A N 4.887 127.894 122.820 0.312 0.000 2.353 111 A HA 0.823 5.126 4.320 -0.028 0.000 0.299 111 A C 0.020 177.699 177.584 0.158 0.000 1.089 111 A CA -0.164 51.998 52.037 0.208 0.000 0.736 111 A CB 1.227 20.341 19.000 0.191 0.000 1.195 111 A HN 1.320 nan 8.150 nan 0.000 0.447 112 A N 4.374 127.238 122.820 0.072 0.000 2.407 112 A HA 0.711 5.014 4.320 -0.028 0.000 0.248 112 A C -2.128 175.403 177.584 -0.087 0.000 1.082 112 A CA -1.193 50.804 52.037 -0.066 0.000 0.785 112 A CB -0.249 18.747 19.000 -0.007 0.000 1.020 112 A HN 0.621 nan 8.150 nan 0.000 0.489 113 P HA 0.213 nan 4.420 nan 0.000 0.276 113 P C -0.643 176.628 177.300 -0.048 0.000 1.252 113 P CA -0.286 62.787 63.100 -0.046 0.000 0.802 113 P CB 0.940 32.498 31.700 -0.235 0.000 1.035 114 S N 0.493 116.210 115.700 0.028 0.000 2.423 114 S HA 0.298 4.751 4.470 -0.028 0.000 0.317 114 S C 0.139 174.624 174.600 -0.191 0.000 1.065 114 S CA -0.610 57.539 58.200 -0.084 0.000 1.111 114 S CB 0.141 63.394 63.200 0.088 0.000 0.968 114 S HN 0.166 nan 8.310 nan 0.000 0.474 115 V N 4.658 124.353 119.914 -0.364 0.000 2.465 115 V HA 0.537 4.640 4.120 -0.028 0.000 0.279 115 V C -0.607 175.126 176.094 -0.601 0.000 1.045 115 V CA -0.381 61.728 62.300 -0.318 0.000 0.938 115 V CB 0.120 31.803 31.823 -0.233 0.000 0.986 115 V HN 0.697 nan 8.190 nan 0.000 0.467 116 F N 4.121 123.988 119.950 -0.138 0.000 2.565 116 F HA 0.654 5.164 4.527 -0.029 0.000 0.313 116 F C -0.233 175.309 175.800 -0.429 0.000 1.091 116 F CA -0.655 57.161 58.000 -0.306 0.000 0.915 116 F CB 1.905 40.666 39.000 -0.398 0.000 1.208 116 F HN 0.328 nan 8.300 nan 0.000 0.453 117 I N 2.781 123.183 120.570 -0.280 0.000 2.474 117 I HA 0.571 4.724 4.170 -0.028 0.000 0.294 117 I C -1.718 174.190 176.117 -0.349 0.000 1.005 117 I CA -0.711 60.505 61.300 -0.140 0.000 1.113 117 I CB 1.234 39.322 38.000 0.147 0.000 1.289 117 I HN 0.424 nan 8.210 nan 0.000 0.436 118 F N 8.238 128.293 119.950 0.175 0.000 2.449 118 F HA 0.549 5.059 4.527 -0.029 0.000 0.342 118 F C -2.098 173.616 175.800 -0.143 0.000 1.127 118 F CA -2.343 55.657 58.000 0.000 0.000 0.975 118 F CB 1.179 40.188 39.000 0.014 0.000 1.146 118 F HN 0.265 nan 8.300 nan 0.000 0.444 119 P HA 0.270 nan 4.420 nan 0.000 0.274 119 P C -2.676 174.467 177.300 -0.262 0.000 1.256 119 P CA -1.376 61.373 63.100 -0.586 0.000 0.795 119 P CB 0.498 31.606 31.700 -0.987 0.000 1.038 120 P HA 0.112 nan 4.420 nan 0.000 0.275 120 P C -0.210 176.969 177.300 -0.201 0.000 1.266 120 P CA -0.030 62.885 63.100 -0.308 0.000 0.793 120 P CB 0.190 31.554 31.700 -0.560 0.000 1.074 121 S N -0.895 114.713 115.700 -0.153 0.000 2.593 121 S HA 0.307 4.760 4.470 -0.028 0.000 0.297 121 S C 0.379 174.937 174.600 -0.070 0.000 1.112 121 S CA -0.585 57.559 58.200 -0.094 0.000 1.043 121 S CB 0.986 64.137 63.200 -0.082 0.000 1.054 121 S HN 0.250 nan 8.310 nan 0.000 0.516 122 D N 0.994 121.373 120.400 -0.035 0.000 2.178 122 D HA -0.114 4.509 4.640 -0.028 0.000 0.201 122 D C 1.583 177.871 176.300 -0.020 0.000 0.980 122 D CA 1.202 55.195 54.000 -0.011 0.000 0.842 122 D CB -0.135 40.667 40.800 0.003 0.000 0.948 122 D HN 0.832 nan 8.370 nan 0.000 0.472 123 E N 0.436 120.618 120.200 -0.030 0.000 2.072 123 E HA -0.203 4.130 4.350 -0.028 0.000 0.191 123 E C 1.965 178.542 176.600 -0.037 0.000 0.985 123 E CA 0.725 57.107 56.400 -0.030 0.000 0.801 123 E CB 0.104 29.784 29.700 -0.033 0.000 0.750 123 E HN 0.273 nan 8.360 nan 0.000 0.452 124 Q N 0.452 120.220 119.800 -0.055 0.000 2.046 124 Q HA -0.096 4.227 4.340 -0.028 0.000 0.200 124 Q C 2.094 178.058 176.000 -0.060 0.000 0.975 124 Q CA 0.713 56.477 55.803 -0.065 0.000 0.836 124 Q CB -0.064 28.618 28.738 -0.094 0.000 0.896 124 Q HN 0.336 nan 8.270 nan 0.000 0.428 125 L N 1.747 122.933 121.223 -0.062 0.000 2.922 125 L HA -0.110 4.213 4.340 -0.028 0.000 0.255 125 L C 0.077 176.945 176.870 -0.004 0.000 1.165 125 L CA 0.970 55.789 54.840 -0.035 0.000 0.875 125 L CB -0.424 41.632 42.059 -0.004 0.000 1.075 125 L HN 0.216 nan 8.230 nan 0.000 0.453 126 K N -1.751 118.642 120.400 -0.012 0.000 2.832 126 K HA 0.277 4.580 4.320 -0.028 0.000 0.243 126 K C -0.032 176.562 176.600 -0.011 0.000 1.117 126 K CA 0.194 56.480 56.287 -0.003 0.000 1.068 126 K CB 0.917 33.417 32.500 0.001 0.000 1.286 126 K HN -0.043 nan 8.250 nan 0.000 0.553 127 S N 0.044 115.737 115.700 -0.011 0.000 1.984 127 S HA 0.181 4.634 4.470 -0.028 0.000 0.220 127 S C 1.154 175.748 174.600 -0.010 0.000 0.849 127 S CA 0.445 58.637 58.200 -0.014 0.000 1.653 127 S CB 0.072 63.258 63.200 -0.024 0.000 1.163 127 S HN 1.302 nan 8.310 nan 0.000 0.522 128 G N 0.817 109.613 108.800 -0.007 0.000 2.179 128 G HA2 -0.026 3.917 3.960 -0.028 0.000 0.220 128 G HA3 -0.026 3.917 3.960 -0.028 0.000 0.220 128 G C 0.178 175.077 174.900 -0.001 0.000 0.990 128 G CA 0.551 45.653 45.100 0.002 0.000 0.646 128 G HN 1.751 nan 8.290 nan 0.000 0.517 129 T N -1.613 112.927 114.554 -0.024 0.000 2.906 129 T HA 0.855 5.188 4.350 -0.028 0.000 0.295 129 T C -0.552 174.089 174.700 -0.098 0.000 1.075 129 T CA 0.558 62.633 62.100 -0.042 0.000 1.005 129 T CB 2.009 70.851 68.868 -0.044 0.000 1.136 129 T HN 1.796 nan 8.240 nan 0.000 0.498 130 A N 2.305 125.039 122.820 -0.143 0.000 2.310 130 A HA 0.683 4.986 4.320 -0.028 0.000 0.304 130 A C -0.103 177.312 177.584 -0.281 0.000 1.231 130 A CA -0.699 51.152 52.037 -0.311 0.000 0.799 130 A CB 1.026 19.676 19.000 -0.583 0.000 1.162 130 A HN 0.756 nan 8.150 nan 0.000 0.486 131 S N 1.324 116.874 115.700 -0.249 0.000 2.420 131 S HA 0.450 4.903 4.470 -0.028 0.000 0.313 131 S C -0.264 174.220 174.600 -0.194 0.000 1.079 131 S CA -0.445 57.638 58.200 -0.195 0.000 1.104 131 S CB 1.110 64.234 63.200 -0.127 0.000 0.969 131 S HN 1.107 nan 8.310 nan 0.000 0.471 132 V N 5.925 125.714 119.914 -0.208 0.000 2.435 132 V HA 0.839 4.942 4.120 -0.028 0.000 0.290 132 V C -0.310 175.798 176.094 0.023 0.000 1.030 132 V CA -0.511 61.744 62.300 -0.075 0.000 0.881 132 V CB 1.495 33.315 31.823 -0.006 0.000 0.983 132 V HN 0.650 nan 8.190 nan 0.000 0.445 133 V N 6.309 126.412 119.914 0.315 0.000 2.769 133 V HA 0.766 4.869 4.120 -0.028 0.000 0.312 133 V C -0.594 175.905 176.094 0.674 0.000 1.061 133 V CA -0.465 62.132 62.300 0.494 0.000 0.931 133 V CB 1.437 33.465 31.823 0.343 0.000 1.010 133 V HN 1.175 nan 8.190 nan 0.000 0.433 134 c N 6.484 125.458 118.600 0.625 0.000 2.379 134 c HA 0.818 5.371 4.570 -0.028 0.000 0.323 134 c C -0.581 173.674 174.090 0.276 0.000 1.262 134 c CA -0.607 55.901 56.329 0.299 0.000 1.581 134 c CB 0.520 42.983 42.510 -0.078 0.000 2.221 134 c HN 1.124 nan 8.230 nan 0.000 0.497 135 L N 6.446 127.832 121.223 0.271 0.000 2.313 135 L HA 0.761 5.084 4.340 -0.028 0.000 0.283 135 L C -1.284 175.743 176.870 0.263 0.000 1.013 135 L CA -0.093 54.938 54.840 0.320 0.000 0.816 135 L CB 1.318 43.647 42.059 0.449 0.000 1.236 135 L HN 0.575 nan 8.230 nan 0.000 0.419 136 L N 5.223 126.591 121.223 0.242 0.000 2.313 136 L HA 0.488 4.811 4.340 -0.028 0.000 0.273 136 L C -0.393 176.719 176.870 0.403 0.000 1.028 136 L CA -0.069 54.894 54.840 0.205 0.000 0.871 136 L CB 0.774 42.850 42.059 0.028 0.000 1.242 136 L HN 0.633 nan 8.230 nan 0.000 0.434 137 N N 2.602 121.519 118.700 0.361 0.000 2.438 137 N HA 0.283 5.006 4.740 -0.028 0.000 0.282 137 N C -0.398 175.284 175.510 0.286 0.000 1.037 137 N CA -0.152 53.093 53.050 0.324 0.000 0.942 137 N CB 0.480 39.163 38.487 0.326 0.000 1.136 137 N HN 0.498 nan 8.380 nan 0.000 0.481 138 N N 1.814 120.611 118.700 0.162 0.000 2.586 138 N HA -0.241 4.482 4.740 -0.028 0.000 0.282 138 N C -1.244 174.341 175.510 0.125 0.000 1.171 138 N CA 0.499 53.582 53.050 0.054 0.000 0.733 138 N CB -1.170 37.351 38.487 0.056 0.000 0.910 138 N HN 0.418 nan 8.380 nan 0.000 0.548 139 F N -0.592 119.408 119.950 0.083 0.000 2.661 139 F HA 0.876 5.386 4.527 -0.029 0.000 0.347 139 F C -0.472 175.506 175.800 0.296 0.000 1.086 139 F CA -1.311 56.713 58.000 0.041 0.000 1.016 139 F CB 1.132 39.976 39.000 -0.261 0.000 1.368 139 F HN 0.061 nan 8.300 nan 0.000 0.505 140 Y N 0.948 121.515 120.300 0.444 0.000 2.457 140 Y HA 0.370 4.903 4.550 -0.029 0.000 0.322 140 Y C -3.046 173.143 175.900 0.482 0.000 1.218 140 Y CA -2.114 56.240 58.100 0.423 0.000 1.116 140 Y CB 1.735 40.322 38.460 0.212 0.000 1.335 140 Y HN 0.518 nan 8.280 nan 0.000 0.452 141 P HA 0.147 nan 4.420 nan 0.000 0.275 141 P C 0.274 177.564 177.300 -0.016 0.000 1.270 141 P CA -0.006 62.563 63.100 -0.884 0.000 0.791 141 P CB 1.062 32.343 31.700 -0.699 0.000 1.089 142 R N -0.152 120.239 120.500 -0.182 0.000 2.096 142 R HA -0.130 4.193 4.340 -0.028 0.000 0.235 142 R C 0.180 176.541 176.300 0.102 0.000 1.127 142 R CA 1.190 57.135 56.100 -0.257 0.000 0.968 142 R CB -0.443 29.358 30.300 -0.833 0.000 0.861 142 R HN 0.479 nan 8.270 nan 0.000 0.440 143 E N 0.315 120.495 120.200 -0.033 0.000 2.498 143 E HA 0.117 4.450 4.350 -0.028 0.000 0.252 143 E C -1.005 175.571 176.600 -0.040 0.000 1.025 143 E CA 0.646 57.015 56.400 -0.051 0.000 0.938 143 E CB 1.144 30.769 29.700 -0.125 0.000 0.947 143 E HN 0.387 nan 8.360 nan 0.000 0.478 144 A N 3.738 126.536 122.820 -0.036 0.000 2.574 144 A HA 0.614 4.917 4.320 -0.028 0.000 0.297 144 A C -1.055 176.473 177.584 -0.093 0.000 1.062 144 A CA -0.848 51.124 52.037 -0.109 0.000 0.686 144 A CB 1.683 20.483 19.000 -0.334 0.000 1.285 144 A HN 0.322 nan 8.150 nan 0.000 0.403 145 K N 1.553 121.889 120.400 -0.106 0.000 2.376 145 K HA 0.639 4.942 4.320 -0.028 0.000 0.257 145 K C -1.697 174.835 176.600 -0.113 0.000 0.939 145 K CA -0.352 55.885 56.287 -0.083 0.000 0.809 145 K CB 1.920 34.378 32.500 -0.070 0.000 1.121 145 K HN 0.510 nan 8.250 nan 0.000 0.425 146 V N 4.240 124.092 119.914 -0.103 0.000 2.448 146 V HA 0.359 4.462 4.120 -0.028 0.000 0.295 146 V C -0.499 175.492 176.094 -0.172 0.000 1.025 146 V CA -0.779 61.414 62.300 -0.178 0.000 0.859 146 V CB 1.675 33.388 31.823 -0.182 0.000 0.988 146 V HN 0.725 nan 8.190 nan 0.000 0.431 147 Q N 2.817 122.479 119.800 -0.230 0.000 2.353 147 Q HA 0.455 4.778 4.340 -0.028 0.000 0.268 147 Q C -1.611 174.259 176.000 -0.217 0.000 1.045 147 Q CA -0.512 55.210 55.803 -0.135 0.000 0.811 147 Q CB 2.678 31.373 28.738 -0.072 0.000 1.305 147 Q HN 0.727 nan 8.270 nan 0.000 0.447 148 W N 2.238 123.543 121.300 0.008 0.000 2.438 148 W HA 0.460 5.103 4.660 -0.028 0.000 0.324 148 W C -0.206 176.302 176.519 -0.018 0.000 1.119 148 W CA -0.391 56.964 57.345 0.016 0.000 1.221 148 W CB 1.260 30.745 29.460 0.042 0.000 1.253 148 W HN 0.225 nan 8.180 nan 0.000 0.555 149 K N 2.201 122.749 120.400 0.247 0.000 2.513 149 K HA 0.569 4.872 4.320 -0.028 0.000 0.251 149 K C -1.624 174.953 176.600 -0.038 0.000 0.939 149 K CA -1.026 55.300 56.287 0.066 0.000 0.793 149 K CB 2.463 34.961 32.500 -0.003 0.000 1.241 149 K HN 0.131 nan 8.250 nan 0.000 0.431 150 V N 2.640 122.457 119.914 -0.161 0.000 2.407 150 V HA 0.138 4.241 4.120 -0.028 0.000 0.291 150 V C -0.251 175.663 176.094 -0.301 0.000 1.018 150 V CA -0.683 61.371 62.300 -0.409 0.000 0.842 150 V CB 1.280 32.789 31.823 -0.523 0.000 0.996 150 V HN 0.876 nan 8.190 nan 0.000 0.426 151 D N 3.850 124.085 120.400 -0.274 0.000 2.811 151 D HA -0.263 4.360 4.640 -0.028 0.000 0.231 151 D C 1.073 177.320 176.300 -0.088 0.000 1.157 151 D CA 1.464 55.385 54.000 -0.131 0.000 0.716 151 D CB -0.981 39.812 40.800 -0.012 0.000 1.077 151 D HN 1.011 nan 8.370 nan 0.000 0.428 152 N N -2.500 116.140 118.700 -0.101 0.000 2.965 152 N HA -0.265 4.458 4.740 -0.028 0.000 0.232 152 N C 0.041 175.521 175.510 -0.050 0.000 0.913 152 N CA 0.814 53.825 53.050 -0.065 0.000 0.981 152 N CB -0.748 37.709 38.487 -0.049 0.000 1.077 152 N HN 0.434 nan 8.380 nan 0.000 0.589 153 A N 1.300 124.082 122.820 -0.063 0.000 2.354 153 A HA 0.457 4.760 4.320 -0.028 0.000 0.281 153 A C 0.291 177.856 177.584 -0.032 0.000 1.174 153 A CA -0.264 51.746 52.037 -0.045 0.000 0.828 153 A CB 0.614 19.578 19.000 -0.060 0.000 1.099 153 A HN 0.341 nan 8.150 nan 0.000 0.516 154 L N 2.837 124.055 121.223 -0.010 0.000 2.455 154 L HA 0.147 4.470 4.340 -0.028 0.000 0.272 154 L C 0.136 177.024 176.870 0.029 0.000 1.174 154 L CA 0.524 55.373 54.840 0.016 0.000 0.869 154 L CB 0.428 42.495 42.059 0.014 0.000 1.130 154 L HN 0.670 nan 8.230 nan 0.000 0.474 155 Q N 3.588 123.431 119.800 0.072 0.000 2.259 155 Q HA 0.415 4.738 4.340 -0.028 0.000 0.249 155 Q C -0.678 175.373 176.000 0.084 0.000 0.914 155 Q CA -0.157 55.690 55.803 0.072 0.000 0.904 155 Q CB 1.643 30.445 28.738 0.108 0.000 1.213 155 Q HN 0.700 nan 8.270 nan 0.000 0.428 156 S N -0.297 115.434 115.700 0.052 0.000 2.614 156 S HA 0.558 5.011 4.470 -0.028 0.000 0.275 156 S C 0.177 174.799 174.600 0.036 0.000 1.161 156 S CA 0.362 58.594 58.200 0.052 0.000 0.969 156 S CB 0.809 64.033 63.200 0.039 0.000 1.059 156 S HN 0.878 nan 8.310 nan 0.000 0.482 157 G N 3.870 112.695 108.800 0.041 0.000 2.141 157 G HA2 -0.225 3.718 3.960 -0.028 0.000 0.242 157 G HA3 -0.225 3.718 3.960 -0.028 0.000 0.242 157 G C -0.100 174.809 174.900 0.014 0.000 0.982 157 G CA 0.479 45.596 45.100 0.028 0.000 0.662 157 G HN 1.246 nan 8.290 nan 0.000 0.527 158 N N -0.455 118.248 118.700 0.005 0.000 2.307 158 N HA 0.399 5.122 4.740 -0.028 0.000 0.248 158 N C 0.082 175.553 175.510 -0.066 0.000 1.322 158 N CA 0.546 53.579 53.050 -0.029 0.000 0.861 158 N CB 0.390 38.851 38.487 -0.043 0.000 1.303 158 N HN 0.870 nan 8.380 nan 0.000 0.498 159 S N -0.667 115.023 115.700 -0.015 0.000 2.599 159 S HA 0.676 5.130 4.470 -0.028 0.000 0.294 159 S C -1.026 173.614 174.600 0.067 0.000 1.094 159 S CA -0.517 57.681 58.200 -0.003 0.000 0.931 159 S CB 2.529 65.803 63.200 0.122 0.000 1.093 159 S HN 0.138 nan 8.310 nan 0.000 0.488 160 Q N 0.465 120.320 119.800 0.093 0.000 2.340 160 Q HA 0.445 4.768 4.340 -0.028 0.000 0.276 160 Q C -1.597 174.483 176.000 0.133 0.000 1.048 160 Q CA -0.600 55.260 55.803 0.095 0.000 0.832 160 Q CB 2.632 31.404 28.738 0.057 0.000 1.373 160 Q HN 0.911 nan 8.270 nan 0.000 0.409 161 E N -0.080 120.196 120.200 0.127 0.000 2.410 161 E HA 0.815 5.148 4.350 -0.028 0.000 0.269 161 E C -1.243 175.425 176.600 0.114 0.000 0.937 161 E CA -1.017 55.467 56.400 0.140 0.000 0.793 161 E CB 2.049 31.842 29.700 0.155 0.000 1.314 161 E HN 0.462 nan 8.360 nan 0.000 0.447 162 S N -0.386 115.387 115.700 0.122 0.000 2.533 162 S HA 0.592 5.045 4.470 -0.028 0.000 0.271 162 S C -0.923 173.757 174.600 0.133 0.000 1.143 162 S CA -0.876 57.389 58.200 0.109 0.000 0.891 162 S CB 1.330 64.583 63.200 0.089 0.000 1.105 162 S HN 0.399 nan 8.310 nan 0.000 0.468 163 V N 2.024 122.018 119.914 0.135 0.000 2.715 163 V HA 0.752 4.855 4.120 -0.028 0.000 0.310 163 V C 0.888 177.071 176.094 0.148 0.000 1.054 163 V CA -0.550 61.851 62.300 0.168 0.000 0.928 163 V CB 1.759 33.690 31.823 0.180 0.000 1.007 163 V HN 1.152 nan 8.190 nan 0.000 0.437 164 T N -0.006 114.635 114.554 0.145 0.000 2.788 164 T HA 0.431 4.764 4.350 -0.028 0.000 0.280 164 T C -0.057 174.722 174.700 0.131 0.000 0.984 164 T CA -0.625 61.535 62.100 0.099 0.000 0.972 164 T CB 1.162 70.059 68.868 0.047 0.000 1.039 164 T HN 0.605 nan 8.240 nan 0.000 0.530 165 E N 0.403 120.640 120.200 0.061 0.000 2.345 165 E HA 0.112 4.445 4.350 -0.028 0.000 0.259 165 E C 0.053 176.562 176.600 -0.152 0.000 1.117 165 E CA -0.401 56.028 56.400 0.049 0.000 0.913 165 E CB 0.894 30.614 29.700 0.032 0.000 1.057 165 E HN 0.700 nan 8.360 nan 0.000 0.432 166 Q N 1.670 121.270 119.800 -0.333 0.000 2.263 166 Q HA -0.095 4.228 4.340 -0.028 0.000 0.289 166 Q C -0.606 175.174 176.000 -0.368 0.000 1.061 166 Q CA 0.170 55.562 55.803 -0.685 0.000 0.927 166 Q CB 0.356 28.707 28.738 -0.644 0.000 1.154 166 Q HN 0.306 nan 8.270 nan 0.000 0.378 167 D N 1.280 121.466 120.400 -0.356 0.000 2.472 167 D HA -0.083 4.540 4.640 -0.028 0.000 0.237 167 D C 0.779 176.958 176.300 -0.202 0.000 1.141 167 D CA 0.718 54.586 54.000 -0.221 0.000 0.875 167 D CB 0.853 41.536 40.800 -0.196 0.000 1.192 167 D HN 0.569 nan 8.370 nan 0.000 0.450 168 S N 2.523 118.140 115.700 -0.138 0.000 2.561 168 S HA -0.020 4.433 4.470 -0.028 0.000 0.225 168 S C 1.154 175.688 174.600 -0.111 0.000 0.977 168 S CA 0.498 58.628 58.200 -0.117 0.000 0.926 168 S CB 0.081 63.237 63.200 -0.073 0.000 0.769 168 S HN 0.493 nan 8.310 nan 0.000 0.533 169 K N 1.067 121.400 120.400 -0.112 0.000 2.273 169 K HA 0.099 4.402 4.320 -0.028 0.000 0.206 169 K C 0.905 177.438 176.600 -0.112 0.000 1.072 169 K CA 0.974 57.204 56.287 -0.095 0.000 0.953 169 K CB -0.055 32.403 32.500 -0.070 0.000 1.043 169 K HN 0.476 nan 8.250 nan 0.000 0.477 170 D N -0.167 120.158 120.400 -0.125 0.000 2.369 170 D HA 0.058 4.681 4.640 -0.028 0.000 0.211 170 D C -0.154 176.030 176.300 -0.193 0.000 1.077 170 D CA -0.044 53.878 54.000 -0.130 0.000 0.842 170 D CB 0.491 41.235 40.800 -0.092 0.000 0.947 170 D HN -0.137 nan 8.370 nan 0.000 0.509 171 S N -0.470 115.081 115.700 -0.248 0.000 3.477 171 S HA -0.197 4.256 4.470 -0.028 0.000 0.357 171 S C 0.560 174.928 174.600 -0.387 0.000 1.083 171 S CA 1.088 59.074 58.200 -0.358 0.000 1.042 171 S CB -2.350 60.601 63.200 -0.414 0.000 0.911 171 S HN 0.824 nan 8.310 nan 0.000 0.490 172 T N -1.720 112.646 114.554 -0.314 0.000 2.910 172 T HA 0.778 5.111 4.350 -0.028 0.000 0.279 172 T C -0.317 174.093 174.700 -0.483 0.000 0.989 172 T CA -0.649 61.306 62.100 -0.242 0.000 0.968 172 T CB 1.034 69.821 68.868 -0.135 0.000 1.135 172 T HN 0.162 nan 8.240 nan 0.000 0.562 173 Y N -1.092 118.929 120.300 -0.465 0.000 2.602 173 Y HA 0.666 5.198 4.550 -0.029 0.000 0.342 173 Y C 0.181 175.603 175.900 -0.795 0.000 1.029 173 Y CA -0.926 56.814 58.100 -0.599 0.000 1.080 173 Y CB 2.754 40.802 38.460 -0.686 0.000 1.284 173 Y HN 0.744 nan 8.280 nan 0.000 0.485 174 S N 1.767 117.362 115.700 -0.174 0.000 2.548 174 S HA 0.619 5.072 4.470 -0.028 0.000 0.276 174 S C -1.671 173.091 174.600 0.269 0.000 1.129 174 S CA -0.659 57.596 58.200 0.093 0.000 0.931 174 S CB 1.481 64.735 63.200 0.089 0.000 1.068 174 S HN 0.568 nan 8.310 nan 0.000 0.480 175 L N 2.169 123.661 121.223 0.450 0.000 2.341 175 L HA 0.882 5.205 4.340 -0.028 0.000 0.267 175 L C -0.678 176.345 176.870 0.255 0.000 1.009 175 L CA -0.210 54.834 54.840 0.339 0.000 0.819 175 L CB 2.057 44.338 42.059 0.371 0.000 1.323 175 L HN 0.643 nan 8.230 nan 0.000 0.425 176 S N 1.931 117.758 115.700 0.212 0.000 2.779 176 S HA 0.477 4.930 4.470 -0.028 0.000 0.293 176 S C -1.184 173.548 174.600 0.220 0.000 1.150 176 S CA -0.435 57.892 58.200 0.212 0.000 1.057 176 S CB 1.317 64.621 63.200 0.174 0.000 1.021 176 S HN 0.683 nan 8.310 nan 0.000 0.485 177 S N 3.427 119.299 115.700 0.286 0.000 2.454 177 S HA 0.739 5.192 4.470 -0.028 0.000 0.306 177 S C -0.722 174.161 174.600 0.472 0.000 1.100 177 S CA -0.248 58.183 58.200 0.384 0.000 1.087 177 S CB 1.165 64.641 63.200 0.460 0.000 1.019 177 S HN 0.699 nan 8.310 nan 0.000 0.480 178 T N 5.321 120.044 114.554 0.282 0.000 2.815 178 T HA 0.396 4.729 4.350 -0.028 0.000 0.289 178 T C -0.869 173.724 174.700 -0.180 0.000 1.000 178 T CA -0.403 61.744 62.100 0.078 0.000 0.958 178 T CB 0.930 69.819 68.868 0.036 0.000 0.944 178 T HN 0.571 nan 8.240 nan 0.000 0.442 179 L N 4.071 124.932 121.223 -0.604 0.000 2.292 179 L HA 0.615 4.938 4.340 -0.028 0.000 0.284 179 L C -0.224 176.407 176.870 -0.397 0.000 1.065 179 L CA 0.370 54.737 54.840 -0.788 0.000 0.806 179 L CB 1.024 42.183 42.059 -1.499 0.000 1.175 179 L HN 0.552 nan 8.230 nan 0.000 0.431 180 T N 6.695 121.101 114.554 -0.246 0.000 2.833 180 T HA 0.571 4.904 4.350 -0.028 0.000 0.297 180 T C -0.240 174.401 174.700 -0.098 0.000 1.015 180 T CA -0.339 61.670 62.100 -0.152 0.000 0.963 180 T CB 0.509 69.317 68.868 -0.100 0.000 0.955 180 T HN 0.442 nan 8.240 nan 0.000 0.449 181 L N 1.950 123.132 121.223 -0.070 0.000 2.304 181 L HA 0.713 5.036 4.340 -0.028 0.000 0.268 181 L C 0.711 177.591 176.870 0.017 0.000 1.010 181 L CA -1.218 53.628 54.840 0.010 0.000 0.813 181 L CB 1.779 43.904 42.059 0.109 0.000 1.315 181 L HN 0.620 nan 8.230 nan 0.000 0.445 182 S N -0.760 114.974 115.700 0.056 0.000 2.554 182 S HA 0.192 4.645 4.470 -0.028 0.000 0.278 182 S C 0.742 175.401 174.600 0.098 0.000 1.242 182 S CA -0.658 57.572 58.200 0.051 0.000 1.051 182 S CB 1.628 64.859 63.200 0.051 0.000 0.986 182 S HN 0.721 nan 8.310 nan 0.000 0.502 183 K N 2.017 122.463 120.400 0.078 0.000 2.107 183 K HA -0.257 4.046 4.320 -0.028 0.000 0.211 183 K C 2.138 178.844 176.600 0.176 0.000 1.049 183 K CA 1.801 58.167 56.287 0.132 0.000 0.927 183 K CB -0.889 31.661 32.500 0.084 0.000 0.714 183 K HN 0.843 nan 8.250 nan 0.000 0.452 184 A N 1.302 124.194 122.820 0.119 0.000 1.908 184 A HA -0.202 4.101 4.320 -0.028 0.000 0.218 184 A C 1.658 179.321 177.584 0.132 0.000 1.181 184 A CA 2.111 54.209 52.037 0.102 0.000 0.627 184 A CB -0.530 18.511 19.000 0.068 0.000 0.818 184 A HN 0.419 nan 8.150 nan 0.000 0.445 185 D N -1.948 118.557 120.400 0.175 0.000 2.183 185 D HA -0.107 4.516 4.640 -0.028 0.000 0.203 185 D C 1.626 178.166 176.300 0.399 0.000 0.969 185 D CA 1.224 55.378 54.000 0.257 0.000 0.842 185 D CB -0.437 40.498 40.800 0.224 0.000 0.957 185 D HN 0.582 nan 8.370 nan 0.000 0.484 186 Y N 2.057 122.488 120.300 0.219 0.000 2.181 186 Y HA -0.143 4.390 4.550 -0.028 0.000 0.288 186 Y C 1.480 177.553 175.900 0.288 0.000 1.146 186 Y CA 1.444 59.702 58.100 0.262 0.000 1.164 186 Y CB -0.040 38.470 38.460 0.083 0.000 0.982 186 Y HN -0.007 nan 8.280 nan 0.000 0.515 187 E N 0.442 120.677 120.200 0.059 0.000 2.494 187 E HA -0.035 4.299 4.350 -0.028 0.000 0.193 187 E C 0.627 177.186 176.600 -0.069 0.000 1.074 187 E CA 0.444 56.803 56.400 -0.069 0.000 0.867 187 E CB -0.078 29.633 29.700 0.018 0.000 0.924 187 E HN 0.637 nan 8.360 nan 0.000 0.502 188 K N 0.299 120.646 120.400 -0.088 0.000 2.478 188 K HA 0.250 4.553 4.320 -0.028 0.000 0.205 188 K C -0.246 176.027 176.600 -0.546 0.000 1.033 188 K CA -0.128 55.999 56.287 -0.266 0.000 1.091 188 K CB 0.413 32.743 32.500 -0.283 0.000 0.844 188 K HN 0.060 nan 8.250 nan 0.000 0.507 189 H N -0.413 118.629 119.070 -0.047 0.000 2.894 189 H HA 0.305 4.844 4.556 -0.028 0.000 0.368 189 H C 0.238 175.492 175.328 -0.123 0.000 1.181 189 H CA -0.867 55.109 56.048 -0.120 0.000 1.146 189 H CB 2.571 32.219 29.762 -0.190 0.000 1.839 189 H HN -0.137 nan 8.280 nan 0.000 0.557 190 K N 0.188 120.539 120.400 -0.082 0.000 2.363 190 K HA 0.235 4.538 4.320 -0.028 0.000 0.215 190 K C -0.624 175.892 176.600 -0.139 0.000 1.179 190 K CA 0.315 56.565 56.287 -0.062 0.000 0.856 190 K CB 0.607 33.076 32.500 -0.051 0.000 1.371 190 K HN 0.335 nan 8.250 nan 0.000 0.455 191 V N 2.515 122.275 119.914 -0.258 0.000 2.488 191 V HA 0.282 4.385 4.120 -0.028 0.000 0.277 191 V C -0.903 174.862 176.094 -0.549 0.000 1.046 191 V CA -0.476 61.647 62.300 -0.295 0.000 0.986 191 V CB 0.297 32.004 31.823 -0.193 0.000 0.989 191 V HN 0.134 nan 8.190 nan 0.000 0.475 192 Y N 3.615 123.594 120.300 -0.536 0.000 2.388 192 Y HA 0.475 5.008 4.550 -0.028 0.000 0.328 192 Y C 0.553 176.307 175.900 -0.243 0.000 0.963 192 Y CA -0.672 57.169 58.100 -0.432 0.000 1.240 192 Y CB 1.357 39.341 38.460 -0.793 0.000 1.118 192 Y HN 0.803 nan 8.280 nan 0.000 0.484 193 E N 1.495 121.722 120.200 0.045 0.000 2.227 193 E HA 0.606 4.939 4.350 -0.028 0.000 0.268 193 E C -1.355 175.245 176.600 -0.001 0.000 0.907 193 E CA -1.057 55.361 56.400 0.029 0.000 0.786 193 E CB 2.177 31.850 29.700 -0.045 0.000 1.191 193 E HN 0.500 nan 8.360 nan 0.000 0.411 194 c N 2.573 121.074 118.600 -0.165 0.000 2.301 194 c HA 0.415 4.968 4.570 -0.028 0.000 0.323 194 c C -0.419 173.477 174.090 -0.322 0.000 1.265 194 c CA -0.275 55.757 56.329 -0.494 0.000 1.503 194 c CB -0.006 42.139 42.510 -0.610 0.000 2.195 194 c HN 0.943 nan 8.230 nan 0.000 0.477 195 E N 4.615 124.625 120.200 -0.317 0.000 2.129 195 E HA 0.606 4.939 4.350 -0.028 0.000 0.268 195 E C -1.228 175.242 176.600 -0.216 0.000 0.900 195 E CA -0.392 55.882 56.400 -0.211 0.000 0.755 195 E CB 1.368 30.979 29.700 -0.149 0.000 1.117 195 E HN 0.659 nan 8.360 nan 0.000 0.410 196 V N 3.942 123.744 119.914 -0.187 0.000 2.435 196 V HA 0.359 4.462 4.120 -0.028 0.000 0.290 196 V C -0.070 175.947 176.094 -0.128 0.000 1.030 196 V CA -0.638 61.556 62.300 -0.178 0.000 0.881 196 V CB 1.817 33.520 31.823 -0.201 0.000 0.983 196 V HN 0.723 nan 8.190 nan 0.000 0.445 197 T N 4.885 119.372 114.554 -0.112 0.000 2.770 197 T HA 0.532 4.865 4.350 -0.028 0.000 0.283 197 T C -0.816 173.858 174.700 -0.044 0.000 0.988 197 T CA -0.250 61.805 62.100 -0.076 0.000 0.957 197 T CB 0.274 69.096 68.868 -0.078 0.000 0.930 197 T HN 0.789 nan 8.240 nan 0.000 0.443 198 H N 2.013 120.995 119.070 -0.146 0.000 3.085 198 H HA 0.219 4.758 4.556 -0.028 0.000 0.356 198 H C 0.539 175.812 175.328 -0.091 0.000 1.178 198 H CA -0.459 55.499 56.048 -0.150 0.000 1.214 198 H CB 1.757 31.381 29.762 -0.230 0.000 1.881 198 H HN 0.569 nan 8.280 nan 0.000 0.538 199 Q N 2.170 121.605 119.800 -0.609 0.000 2.290 199 Q HA -0.129 4.194 4.340 -0.028 0.000 0.211 199 Q C 1.282 177.291 176.000 0.015 0.000 0.991 199 Q CA 1.934 57.563 55.803 -0.289 0.000 0.893 199 Q CB -0.037 28.466 28.738 -0.391 0.000 0.913 199 Q HN 0.773 nan 8.270 nan 0.000 0.428 200 G N -0.682 108.317 108.800 0.331 0.000 3.141 200 G HA2 0.235 4.178 3.960 -0.028 0.000 0.218 200 G HA3 0.235 4.178 3.960 -0.028 0.000 0.218 200 G C 0.110 175.081 174.900 0.119 0.000 1.170 200 G CA -0.185 45.049 45.100 0.225 0.000 0.769 200 G HN 0.067 nan 8.290 nan 0.000 0.546 201 L N 0.836 122.117 121.223 0.096 0.000 2.341 201 L HA 0.296 4.619 4.340 -0.028 0.000 0.278 201 L C 1.524 178.398 176.870 0.007 0.000 1.005 201 L CA -0.708 54.151 54.840 0.030 0.000 0.818 201 L CB 2.137 44.201 42.059 0.009 0.000 1.259 201 L HN 0.115 nan 8.230 nan 0.000 0.418 202 S N 0.175 115.874 115.700 -0.003 0.000 2.368 202 S HA -0.002 4.451 4.470 -0.028 0.000 0.224 202 S C 0.835 175.424 174.600 -0.019 0.000 1.029 202 S CA 0.343 58.537 58.200 -0.010 0.000 0.988 202 S CB 0.059 63.254 63.200 -0.009 0.000 0.838 202 S HN 0.520 nan 8.310 nan 0.000 0.462 203 S N 1.941 117.627 115.700 -0.023 0.000 2.548 203 S HA 0.649 5.102 4.470 -0.028 0.000 0.286 203 S C -2.884 171.692 174.600 -0.040 0.000 1.098 203 S CA -1.489 56.693 58.200 -0.031 0.000 0.930 203 S CB 1.442 64.624 63.200 -0.030 0.000 1.070 203 S HN 0.110 nan 8.310 nan 0.000 0.480 204 P HA 0.077 nan 4.420 nan 0.000 0.265 204 P C -0.998 176.260 177.300 -0.069 0.000 1.187 204 P CA -0.232 62.831 63.100 -0.062 0.000 0.766 204 P CB 0.338 31.999 31.700 -0.066 0.000 0.820 205 V N 1.834 121.696 119.914 -0.087 0.000 2.483 205 V HA 0.634 4.737 4.120 -0.028 0.000 0.295 205 V C -0.530 175.497 176.094 -0.112 0.000 1.035 205 V CA -0.038 62.206 62.300 -0.094 0.000 0.896 205 V CB 1.866 33.627 31.823 -0.103 0.000 0.986 205 V HN 0.461 nan 8.190 nan 0.000 0.447 206 T N 5.931 120.425 114.554 -0.099 0.000 2.885 206 T HA 0.601 4.934 4.350 -0.028 0.000 0.285 206 T C -0.777 173.867 174.700 -0.093 0.000 1.019 206 T CA -0.718 61.320 62.100 -0.104 0.000 1.010 206 T CB 1.418 70.236 68.868 -0.083 0.000 1.022 206 T HN 0.759 nan 8.240 nan 0.000 0.466 207 K N 2.433 122.778 120.400 -0.092 0.000 2.426 207 K HA 0.668 4.971 4.320 -0.028 0.000 0.254 207 K C -0.616 175.995 176.600 0.019 0.000 0.936 207 K CA -0.645 55.611 56.287 -0.052 0.000 0.801 207 K CB 2.000 34.450 32.500 -0.084 0.000 1.139 207 K HN 0.835 nan 8.250 nan 0.000 0.424 208 S N 1.428 117.166 115.700 0.064 0.000 2.651 208 S HA 0.855 5.308 4.470 -0.028 0.000 0.279 208 S C -0.778 173.955 174.600 0.220 0.000 1.148 208 S CA -0.912 57.344 58.200 0.092 0.000 0.837 208 S CB 1.361 64.556 63.200 -0.009 0.000 1.138 208 S HN 0.480 nan 8.310 nan 0.000 0.478 209 F N -1.129 118.907 119.950 0.145 0.000 2.631 209 F HA 0.707 5.217 4.527 -0.028 0.000 0.308 209 F C -1.413 174.495 175.800 0.181 0.000 1.097 209 F CA -1.051 57.035 58.000 0.143 0.000 0.952 209 F CB 1.109 40.200 39.000 0.152 0.000 1.307 209 F HN 0.469 nan 8.300 nan 0.000 0.450 210 N N 2.682 121.553 118.700 0.285 0.000 2.437 210 N HA 0.286 5.010 4.740 -0.028 0.000 0.259 210 N C 0.879 176.594 175.510 0.342 0.000 0.983 210 N CA -0.503 52.654 53.050 0.179 0.000 0.937 210 N CB 2.000 40.551 38.487 0.108 0.000 1.122 210 N HN 0.908 nan 8.380 nan 0.000 0.499 211 R N 2.499 123.209 120.500 0.351 0.000 2.206 211 R HA -0.267 4.056 4.340 -0.028 0.000 0.240 211 R C 1.727 178.163 176.300 0.226 0.000 1.117 211 R CA 2.662 58.969 56.100 0.344 0.000 0.915 211 R CB -0.702 29.645 30.300 0.078 0.000 0.888 211 R HN 0.683 nan 8.270 nan 0.000 0.432 212 G N -0.117 108.761 108.800 0.130 0.000 2.404 212 G HA2 -0.177 3.766 3.960 -0.028 0.000 0.215 212 G HA3 -0.177 3.766 3.960 -0.028 0.000 0.215 212 G C 0.163 175.124 174.900 0.101 0.000 1.174 212 G CA 0.804 45.962 45.100 0.096 0.000 0.780 212 G HN 0.511 nan 8.290 nan 0.000 0.537 213 E N 0.000 120.265 120.200 0.109 0.000 2.725 213 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 213 E CA 0.000 56.457 56.400 0.096 0.000 0.976 213 E CB 0.000 29.749 29.700 0.081 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440