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 4gpd_1_1 DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL SCGAQVVAVN DPFIALEYMV YMFKYDSTHG DATA SEQUENCE VFKGEVKMED GALVVDGKKI TVFNEMKPEN IPWSKAGAEY IVESTGVFTT DATA SEQUENCE IEKASAHFKG GAKKVVISAP SADAPMFVCG VNLEKYSKDM TVVSNASCTT DATA SEQUENCE NCLAPVAKVL HENFEIVEGL MTTVHAVTAT QKTVDGPSAK DWRGGRGAAQ DATA SEQUENCE NIIPSSTGAA KAVGKVIPEL DGKLTGMAFR VPTPDVSVVD LTVRLGKECS DATA SEQUENCE YDDIKAAMKT ASEGPLQGFL GYTEDDVVSS DFIGDNRSSI FDAKAGIQLS DATA SEQUENCE KTFVKVVSWY DNEFGYSQRV IDLLKHMQKV DSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 2 K N 4.390 124.775 120.400 -0.024 0.000 2.501 2 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 2 K C -0.662 175.943 176.600 0.008 0.000 0.934 2 K CA -0.627 55.678 56.287 0.031 0.000 0.797 2 K CB 1.866 34.417 32.500 0.085 0.000 1.270 2 K HN 0.635 nan 8.250 nan 0.000 0.431 3 I N -0.335 120.244 120.570 0.015 0.000 3.869 3 I HA 0.722 4.892 4.170 -0.000 0.000 0.260 3 I C 0.154 176.268 176.117 -0.006 0.000 1.160 3 I CA -1.282 60.013 61.300 -0.008 0.000 1.248 3 I CB 2.134 40.120 38.000 -0.023 0.000 1.393 3 I HN 0.714 nan 8.210 nan 0.000 0.473 4 G N 1.160 109.949 108.800 -0.018 0.000 2.433 4 G HA2 0.509 4.469 3.960 -0.000 0.000 0.306 4 G HA3 0.509 4.469 3.960 -0.000 0.000 0.306 4 G C -1.525 173.404 174.900 0.048 0.000 1.627 4 G CA -0.489 44.599 45.100 -0.021 0.000 0.893 4 G HN 0.402 nan 8.290 nan 0.000 0.648 5 I N 1.769 122.467 120.570 0.213 0.000 2.641 5 I HA 0.156 4.325 4.170 -0.000 0.000 0.275 5 I C 0.038 176.349 176.117 0.323 0.000 1.129 5 I CA -0.870 60.557 61.300 0.211 0.000 1.094 5 I CB 1.567 39.658 38.000 0.152 0.000 1.232 5 I HN 0.482 nan 8.210 nan 0.000 0.503 6 N N 4.926 123.865 118.700 0.398 0.000 2.418 6 N HA 0.342 5.082 4.740 -0.000 0.000 0.277 6 N C 0.565 176.239 175.510 0.272 0.000 1.317 6 N CA 1.679 54.990 53.050 0.435 0.000 0.922 6 N CB 0.378 39.221 38.487 0.593 0.000 1.194 6 N HN 0.861 nan 8.380 nan 0.000 0.485 7 G N 3.007 111.928 108.800 0.201 0.000 2.698 7 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.225 7 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.225 7 G C -0.645 174.376 174.900 0.201 0.000 1.345 7 G CA -0.280 44.879 45.100 0.099 0.000 0.871 7 G HN 1.572 nan 8.290 nan 0.000 0.540 8 F N -1.439 118.547 119.950 0.060 0.000 2.965 8 F HA 0.516 5.043 4.527 -0.000 0.000 0.299 8 F C 0.248 176.062 175.800 0.023 0.000 0.930 8 F CA 0.007 58.026 58.000 0.032 0.000 1.255 8 F CB -0.198 38.797 39.000 -0.009 0.000 1.508 8 F HN 1.702 nan 8.300 nan 0.000 0.787 9 G N 3.627 112.664 108.800 0.396 0.000 3.356 9 G HA2 0.407 4.367 3.960 -0.000 0.000 0.178 9 G HA3 0.407 4.367 3.960 -0.000 0.000 0.178 9 G C 0.277 175.274 174.900 0.161 0.000 1.130 9 G CA -0.711 44.547 45.100 0.264 0.000 0.800 9 G HN 0.494 nan 8.290 nan 0.000 0.669 10 R N -0.204 120.367 120.500 0.119 0.000 2.292 10 R HA -0.134 4.206 4.340 -0.000 0.000 0.216 10 R C 2.515 178.887 176.300 0.121 0.000 1.071 10 R CA 1.686 57.847 56.100 0.102 0.000 0.838 10 R CB -1.508 28.848 30.300 0.093 0.000 0.800 10 R HN 0.435 nan 8.270 nan 0.000 0.434 11 I N 0.140 120.796 120.570 0.143 0.000 2.052 11 I HA -0.185 3.984 4.170 -0.000 0.000 0.235 11 I C 2.576 178.778 176.117 0.142 0.000 1.046 11 I CA 1.950 63.356 61.300 0.175 0.000 1.308 11 I CB -1.848 36.283 38.000 0.220 0.000 1.031 11 I HN 0.447 nan 8.210 nan 0.000 0.395 12 G N 0.918 109.815 108.800 0.161 0.000 2.805 12 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.227 12 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.227 12 G C 1.837 176.754 174.900 0.029 0.000 1.143 12 G CA 1.784 46.995 45.100 0.184 0.000 0.759 12 G HN 0.382 nan 8.290 nan 0.000 0.634 13 R N -0.531 119.898 120.500 -0.119 0.000 2.089 13 R HA 0.036 4.376 4.340 -0.000 0.000 0.222 13 R C 2.609 178.776 176.300 -0.223 0.000 1.151 13 R CA 1.285 57.137 56.100 -0.414 0.000 0.908 13 R CB -0.900 29.201 30.300 -0.332 0.000 0.813 13 R HN 0.243 nan 8.270 nan 0.000 0.440 14 L N 1.217 122.429 121.223 -0.018 0.000 2.197 14 L HA -0.154 4.185 4.340 -0.000 0.000 0.215 14 L C 2.388 179.294 176.870 0.059 0.000 1.095 14 L CA 1.494 56.399 54.840 0.108 0.000 0.764 14 L CB -1.382 40.825 42.059 0.248 0.000 0.897 14 L HN 0.103 nan 8.230 nan 0.000 0.436 15 V N -0.960 118.968 119.914 0.023 0.000 2.871 15 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 15 V C 2.453 178.511 176.094 -0.061 0.000 1.082 15 V CA 0.702 63.004 62.300 0.003 0.000 1.105 15 V CB -0.086 31.764 31.823 0.045 0.000 0.713 15 V HN 0.307 nan 8.190 nan 0.000 0.473 16 L N 0.737 121.868 121.223 -0.155 0.000 1.982 16 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 16 L C 2.846 179.599 176.870 -0.196 0.000 1.078 16 L CA 1.630 56.315 54.840 -0.258 0.000 0.749 16 L CB -0.323 41.424 42.059 -0.521 0.000 0.894 16 L HN 0.298 nan 8.230 nan 0.000 0.436 17 R N 0.236 120.595 120.500 -0.235 0.000 2.355 17 R HA -0.107 4.233 4.340 -0.000 0.000 0.219 17 R C 1.748 178.052 176.300 0.008 0.000 1.107 17 R CA 0.946 57.045 56.100 -0.002 0.000 1.021 17 R CB -0.764 29.617 30.300 0.136 0.000 0.852 17 R HN 0.350 nan 8.270 nan 0.000 0.475 18 A N 2.098 124.903 122.820 -0.025 0.000 1.826 18 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 18 A C 2.614 180.169 177.584 -0.049 0.000 1.212 18 A CA 1.071 53.077 52.037 -0.053 0.000 0.605 18 A CB -1.178 17.783 19.000 -0.064 0.000 0.861 18 A HN 0.373 nan 8.150 nan 0.000 0.447 19 A N -0.133 122.658 122.820 -0.047 0.000 1.935 19 A HA -0.291 4.029 4.320 -0.000 0.000 0.224 19 A C 2.082 179.660 177.584 -0.009 0.000 1.324 19 A CA 2.328 54.342 52.037 -0.037 0.000 0.686 19 A CB -1.095 17.884 19.000 -0.035 0.000 0.837 19 A HN 0.578 nan 8.150 nan 0.000 0.481 20 L N -0.793 120.450 121.223 0.033 0.000 2.418 20 L HA 0.005 4.344 4.340 -0.000 0.000 0.218 20 L C 2.567 179.483 176.870 0.076 0.000 1.125 20 L CA 1.003 55.890 54.840 0.079 0.000 0.835 20 L CB -0.196 41.960 42.059 0.162 0.000 0.953 20 L HN 0.514 nan 8.230 nan 0.000 0.454 21 S N -1.207 114.525 115.700 0.053 0.000 2.522 21 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 21 S C 1.581 176.172 174.600 -0.015 0.000 0.986 21 S CA 0.131 58.347 58.200 0.026 0.000 0.929 21 S CB -0.127 63.077 63.200 0.007 0.000 0.769 21 S HN 0.434 nan 8.310 nan 0.000 0.529 22 C N 0.115 119.398 119.300 -0.027 0.000 4.023 22 C HA 0.676 5.136 4.460 -0.000 0.000 0.128 22 C C 1.902 176.874 174.990 -0.030 0.000 2.446 22 C CA 0.203 59.194 59.018 -0.044 0.000 1.646 22 C CB -0.699 27.003 27.740 -0.062 0.000 2.256 22 C HN 0.586 nan 8.230 nan 0.000 0.251 23 G N -0.393 108.386 108.800 -0.036 0.000 5.414 23 G HA2 0.552 4.512 3.960 -0.000 0.000 0.202 23 G HA3 0.552 4.512 3.960 -0.000 0.000 0.202 23 G C -0.363 174.514 174.900 -0.038 0.000 0.727 23 G CA 0.729 45.811 45.100 -0.030 0.000 0.670 23 G HN 0.848 nan 8.290 nan 0.000 0.442 24 A N -0.109 122.691 122.820 -0.034 0.000 2.271 24 A HA 0.806 5.126 4.320 -0.000 0.000 0.288 24 A C 0.032 177.600 177.584 -0.026 0.000 1.094 24 A CA -0.439 51.572 52.037 -0.044 0.000 0.828 24 A CB 1.180 20.149 19.000 -0.051 0.000 1.091 24 A HN 0.295 nan 8.150 nan 0.000 0.493 25 Q N 0.077 119.858 119.800 -0.032 0.000 2.243 25 Q HA 0.503 4.842 4.340 -0.000 0.000 0.252 25 Q C 0.200 176.201 176.000 0.002 0.000 0.909 25 Q CA -0.258 55.537 55.803 -0.013 0.000 0.922 25 Q CB 1.351 30.077 28.738 -0.020 0.000 1.215 25 Q HN 0.587 nan 8.270 nan 0.000 0.427 26 V N 2.764 122.689 119.914 0.019 0.000 4.872 26 V HA 0.565 4.684 4.120 -0.000 0.000 0.269 26 V C 0.804 176.925 176.094 0.045 0.000 1.201 26 V CA 0.294 62.611 62.300 0.028 0.000 0.682 26 V CB -0.198 31.646 31.823 0.035 0.000 1.200 26 V HN 0.732 nan 8.190 nan 0.000 0.366 27 V N -2.416 117.534 119.914 0.058 0.000 7.174 27 V HA 0.576 4.696 4.120 -0.000 0.000 0.052 27 V C -0.982 175.192 176.094 0.133 0.000 0.784 27 V CA 0.769 63.132 62.300 0.106 0.000 0.508 27 V CB 0.348 32.242 31.823 0.118 0.000 0.928 27 V HN 2.263 nan 8.190 nan 0.000 0.747 28 A N -0.270 122.652 122.820 0.170 0.000 2.572 28 A HA 0.719 5.039 4.320 -0.000 0.000 0.303 28 A C -1.512 176.212 177.584 0.233 0.000 1.059 28 A CA 0.321 52.440 52.037 0.137 0.000 0.788 28 A CB 1.341 20.669 19.000 0.548 0.000 1.282 28 A HN 1.319 nan 8.150 nan 0.000 0.397 29 V N 1.553 121.519 119.914 0.087 0.000 3.019 29 V HA 0.750 4.870 4.120 -0.000 0.000 0.317 29 V C 0.006 176.187 176.094 0.145 0.000 1.094 29 V CA -0.287 62.118 62.300 0.175 0.000 1.000 29 V CB 2.168 34.092 31.823 0.169 0.000 1.060 29 V HN 1.153 nan 8.190 nan 0.000 0.443 30 N N -0.349 118.443 118.700 0.153 0.000 2.827 30 N HA 0.220 4.959 4.740 -0.000 0.000 0.240 30 N C -1.933 173.580 175.510 0.005 0.000 1.352 30 N CA -0.542 52.569 53.050 0.101 0.000 0.760 30 N CB 1.273 39.856 38.487 0.159 0.000 1.426 30 N HN 0.477 nan 8.380 nan 0.000 0.561 31 D N 2.474 122.795 120.400 -0.132 0.000 2.462 31 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 31 D C -2.299 173.844 176.300 -0.260 0.000 1.117 31 D CA -1.611 52.260 54.000 -0.216 0.000 0.900 31 D CB 1.676 42.216 40.800 -0.433 0.000 1.039 31 D HN 0.309 nan 8.370 nan 0.000 0.516 32 P HA -0.085 nan 4.420 nan 0.000 0.269 32 P C 0.343 177.189 177.300 -0.756 0.000 1.200 32 P CA 0.272 62.885 63.100 -0.811 0.000 0.779 32 P CB 0.138 30.991 31.700 -1.411 0.000 0.841 33 F N -3.001 116.953 119.950 0.007 0.000 2.935 33 F HA -0.237 4.290 4.527 -0.000 0.000 0.317 33 F C 0.607 176.446 175.800 0.064 0.000 0.699 33 F CA 0.331 58.350 58.000 0.032 0.000 1.127 33 F CB -2.185 36.832 39.000 0.029 0.000 1.491 33 F HN 0.228 nan 8.300 nan 0.000 0.337 34 I N -0.060 120.563 120.570 0.088 0.000 2.529 34 I HA 0.811 4.981 4.170 -0.000 0.000 0.284 34 I C -0.023 176.138 176.117 0.072 0.000 1.088 34 I CA -0.637 60.731 61.300 0.114 0.000 1.062 34 I CB 1.308 39.263 38.000 -0.076 0.000 1.218 34 I HN 0.130 nan 8.210 nan 0.000 0.442 35 A N 5.474 128.391 122.820 0.161 0.000 2.322 35 A HA 0.373 4.693 4.320 -0.000 0.000 0.269 35 A C 0.921 178.581 177.584 0.127 0.000 1.094 35 A CA -0.468 51.633 52.037 0.107 0.000 0.807 35 A CB 0.745 19.805 19.000 0.099 0.000 1.047 35 A HN 1.036 nan 8.150 nan 0.000 0.487 36 L N 0.873 122.146 121.223 0.083 0.000 2.054 36 L HA -0.280 4.060 4.340 -0.000 0.000 0.220 36 L C 2.226 179.194 176.870 0.164 0.000 1.081 36 L CA 3.098 57.998 54.840 0.100 0.000 0.780 36 L CB -0.570 41.525 42.059 0.059 0.000 0.893 36 L HN 0.894 nan 8.230 nan 0.000 0.438 37 E N -2.389 117.912 120.200 0.167 0.000 2.427 37 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 37 E C 1.894 178.686 176.600 0.320 0.000 1.028 37 E CA 0.828 57.347 56.400 0.198 0.000 0.864 37 E CB -1.033 28.750 29.700 0.138 0.000 0.813 37 E HN 0.596 nan 8.360 nan 0.000 0.514 38 Y N 1.672 122.071 120.300 0.166 0.000 2.243 38 Y HA 0.066 4.616 4.550 -0.000 0.000 0.293 38 Y C 1.846 177.958 175.900 0.354 0.000 1.124 38 Y CA 0.954 59.191 58.100 0.229 0.000 1.159 38 Y CB -0.274 38.284 38.460 0.163 0.000 1.008 38 Y HN -0.026 nan 8.280 nan 0.000 0.527 39 M N -0.590 119.241 119.600 0.385 0.000 2.065 39 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 39 M C 2.330 178.887 176.300 0.429 0.000 1.071 39 M CA 2.216 57.802 55.300 0.476 0.000 1.109 39 M CB -1.491 31.415 32.600 0.510 0.000 1.313 39 M HN 0.216 nan 8.290 nan 0.000 0.408 40 V N -0.185 119.952 119.914 0.371 0.000 2.252 40 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 40 V C 2.267 178.556 176.094 0.325 0.000 1.056 40 V CA 2.325 64.822 62.300 0.329 0.000 1.022 40 V CB -1.335 30.646 31.823 0.263 0.000 0.641 40 V HN 0.562 nan 8.190 nan 0.000 0.445 41 Y N 0.459 120.932 120.300 0.288 0.000 2.439 41 Y HA -0.009 4.541 4.550 -0.001 0.000 0.292 41 Y C 2.318 178.420 175.900 0.337 0.000 1.130 41 Y CA 2.067 60.366 58.100 0.332 0.000 1.254 41 Y CB -0.054 38.615 38.460 0.349 0.000 1.000 41 Y HN 0.376 nan 8.280 nan 0.000 0.554 42 M N -1.227 118.550 119.600 0.295 0.000 2.502 42 M HA 0.061 4.540 4.480 -0.000 0.000 0.243 42 M C 0.986 177.324 176.300 0.064 0.000 1.130 42 M CA 0.846 56.212 55.300 0.111 0.000 1.055 42 M CB -0.045 32.578 32.600 0.039 0.000 1.457 42 M HN 0.434 nan 8.290 nan 0.000 0.488 43 F N -0.037 119.846 119.950 -0.112 0.000 2.553 43 F HA 0.186 4.713 4.527 -0.000 0.000 0.282 43 F C 1.776 177.466 175.800 -0.184 0.000 1.089 43 F CA 0.156 58.021 58.000 -0.225 0.000 1.411 43 F CB 0.115 38.961 39.000 -0.257 0.000 1.125 43 F HN -0.116 nan 8.300 nan 0.000 0.610 44 K N 0.159 120.389 120.400 -0.283 0.000 2.089 44 K HA -0.191 4.128 4.320 -0.000 0.000 0.210 44 K C -0.467 175.767 176.600 -0.610 0.000 1.048 44 K CA 1.351 57.359 56.287 -0.465 0.000 0.926 44 K CB -0.386 31.836 32.500 -0.464 0.000 0.714 44 K HN 0.202 nan 8.250 nan 0.000 0.448 45 Y N 0.400 120.507 120.300 -0.321 0.000 2.335 45 Y HA 0.258 4.808 4.550 -0.000 0.000 0.338 45 Y C -0.396 175.362 175.900 -0.237 0.000 0.977 45 Y CA -1.192 56.733 58.100 -0.291 0.000 1.114 45 Y CB 1.485 39.658 38.460 -0.479 0.000 1.182 45 Y HN -0.095 nan 8.280 nan 0.000 0.463 46 D N 1.057 121.458 120.400 0.002 0.000 2.788 46 D HA 0.203 4.843 4.640 -0.000 0.000 0.247 46 D C 0.229 176.507 176.300 -0.036 0.000 1.236 46 D CA -0.033 53.941 54.000 -0.043 0.000 0.898 46 D CB 2.057 42.809 40.800 -0.079 0.000 1.401 46 D HN 0.602 nan 8.370 nan 0.000 0.549 47 S N 1.447 117.118 115.700 -0.048 0.000 2.353 47 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 47 S C 1.983 176.520 174.600 -0.106 0.000 1.035 47 S CA 1.993 60.160 58.200 -0.055 0.000 1.025 47 S CB -0.427 62.745 63.200 -0.047 0.000 0.902 47 S HN 0.712 nan 8.310 nan 0.000 0.440 48 T N 0.204 114.645 114.554 -0.188 0.000 2.770 48 T HA -0.020 4.330 4.350 -0.000 0.000 0.258 48 T C 1.623 176.084 174.700 -0.398 0.000 1.039 48 T CA 1.104 63.005 62.100 -0.332 0.000 1.143 48 T CB -0.548 68.002 68.868 -0.530 0.000 0.866 48 T HN 0.430 nan 8.240 nan 0.000 0.428 49 H N 1.413 120.367 119.070 -0.193 0.000 2.582 49 H HA 0.382 4.937 4.556 -0.000 0.000 0.269 49 H C 1.783 177.003 175.328 -0.180 0.000 0.962 49 H CA -0.100 55.793 56.048 -0.259 0.000 1.230 49 H CB -0.859 28.616 29.762 -0.478 0.000 1.445 49 H HN 0.582 nan 8.280 nan 0.000 0.528 50 G N 1.904 110.676 108.800 -0.045 0.000 3.031 50 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.242 50 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.242 50 G C 0.421 175.282 174.900 -0.066 0.000 0.566 50 G CA 1.444 46.508 45.100 -0.060 0.000 1.127 50 G HN 0.366 nan 8.290 nan 0.000 0.280 51 V N 0.354 120.186 119.914 -0.136 0.000 1.355 51 V HA 0.036 4.155 4.120 -0.000 0.000 0.190 51 V C 0.506 176.533 176.094 -0.112 0.000 0.761 51 V CA 1.587 63.751 62.300 -0.227 0.000 3.008 51 V CB -1.652 30.074 31.823 -0.161 0.000 0.819 51 V HN 2.611 nan 8.190 nan 0.000 0.175 52 F N 0.200 119.958 119.950 -0.320 0.000 2.179 52 F HA 0.479 5.006 4.527 -0.000 0.000 0.245 52 F C 0.582 176.253 175.800 -0.214 0.000 1.304 52 F CA 1.307 59.127 58.000 -0.300 0.000 1.074 52 F CB -0.248 38.448 39.000 -0.507 0.000 2.179 52 F HN 1.225 nan 8.300 nan 0.000 0.127 53 K N 0.685 120.680 120.400 -0.675 0.000 1.302 53 K HA 0.165 4.485 4.320 -0.000 0.000 0.079 53 K C 0.671 176.939 176.600 -0.554 0.000 2.369 53 K CA 0.654 56.640 56.287 -0.501 0.000 1.020 53 K CB -1.290 30.986 32.500 -0.373 0.000 2.630 53 K HN 1.199 nan 8.250 nan 0.000 0.345 54 G N 2.444 110.643 108.800 -1.001 0.000 2.765 54 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.230 54 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.230 54 G C -0.350 174.398 174.900 -0.254 0.000 1.238 54 G CA 0.445 45.174 45.100 -0.618 0.000 0.854 54 G HN 0.321 nan 8.290 nan 0.000 0.579 55 E N -0.205 119.919 120.200 -0.127 0.000 1.985 55 E HA 0.181 4.531 4.350 -0.000 0.000 0.268 55 E C -0.014 176.590 176.600 0.007 0.000 1.219 55 E CA -0.147 56.222 56.400 -0.051 0.000 0.942 55 E CB 0.485 30.169 29.700 -0.027 0.000 1.045 55 E HN 0.264 nan 8.360 nan 0.000 0.413 56 V N 6.401 126.319 119.914 0.007 0.000 2.247 56 V HA 0.393 4.513 4.120 -0.000 0.000 0.262 56 V C -1.045 175.104 176.094 0.092 0.000 1.096 56 V CA -0.166 62.183 62.300 0.083 0.000 0.895 56 V CB -0.027 31.850 31.823 0.089 0.000 1.141 56 V HN 0.373 nan 8.190 nan 0.000 0.478 57 K N 4.666 125.123 120.400 0.094 0.000 2.551 57 K HA 0.563 4.882 4.320 -0.000 0.000 0.269 57 K C -0.741 175.910 176.600 0.086 0.000 0.949 57 K CA -0.784 55.557 56.287 0.090 0.000 0.849 57 K CB 1.827 34.366 32.500 0.066 0.000 1.411 57 K HN 0.580 nan 8.250 nan 0.000 0.432 58 M N 0.790 120.441 119.600 0.085 0.000 2.243 58 M HA 0.502 4.982 4.480 -0.000 0.000 0.341 58 M C 0.086 176.417 176.300 0.051 0.000 1.130 58 M CA 0.192 55.534 55.300 0.070 0.000 1.162 58 M CB -0.005 32.638 32.600 0.072 0.000 1.497 58 M HN 0.497 nan 8.290 nan 0.000 0.456 59 E N -0.410 119.814 120.200 0.040 0.000 2.388 59 E HA 0.151 4.500 4.350 -0.000 0.000 0.280 59 E C -1.319 175.295 176.600 0.024 0.000 1.019 59 E CA -0.572 55.846 56.400 0.031 0.000 0.806 59 E CB 1.167 30.885 29.700 0.030 0.000 1.246 59 E HN 0.767 nan 8.360 nan 0.000 0.443 60 D N 3.003 123.416 120.400 0.022 0.000 3.053 60 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 60 D C 0.243 176.553 176.300 0.017 0.000 1.266 60 D CA 1.897 55.908 54.000 0.020 0.000 0.637 60 D CB -0.941 39.870 40.800 0.019 0.000 0.939 60 D HN 0.881 nan 8.370 nan 0.000 0.393 61 G N 0.221 109.032 108.800 0.018 0.000 2.395 61 G HA2 0.014 3.974 3.960 -0.000 0.000 0.292 61 G HA3 0.014 3.974 3.960 -0.000 0.000 0.292 61 G C 0.261 175.162 174.900 0.001 0.000 0.953 61 G CA 0.904 46.013 45.100 0.016 0.000 1.207 61 G HN 1.011 nan 8.290 nan 0.000 0.503 62 A N -0.494 122.325 122.820 -0.001 0.000 2.511 62 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 62 A C -0.554 177.034 177.584 0.005 0.000 1.098 62 A CA -0.321 51.700 52.037 -0.027 0.000 0.643 62 A CB 0.637 19.594 19.000 -0.071 0.000 1.302 62 A HN 1.355 nan 8.150 nan 0.000 0.446 63 L N 1.196 122.419 121.223 0.001 0.000 2.319 63 L HA 0.581 4.921 4.340 -0.000 0.000 0.280 63 L C -0.397 176.500 176.870 0.045 0.000 1.099 63 L CA -0.449 54.419 54.840 0.048 0.000 0.828 63 L CB 1.154 43.251 42.059 0.064 0.000 1.150 63 L HN 0.829 nan 8.230 nan 0.000 0.442 64 V N 6.986 126.939 119.914 0.065 0.000 2.378 64 V HA 0.473 4.592 4.120 -0.000 0.000 0.288 64 V C -0.977 175.171 176.094 0.089 0.000 1.016 64 V CA -0.446 61.890 62.300 0.060 0.000 0.840 64 V CB 1.830 33.679 31.823 0.044 0.000 0.994 64 V HN 0.518 nan 8.190 nan 0.000 0.431 65 V N 5.570 125.546 119.914 0.103 0.000 2.357 65 V HA 0.617 4.736 4.120 -0.000 0.000 0.284 65 V C 0.011 176.173 176.094 0.113 0.000 1.018 65 V CA 0.209 62.603 62.300 0.157 0.000 0.841 65 V CB 0.653 32.616 31.823 0.233 0.000 0.991 65 V HN 1.130 nan 8.190 nan 0.000 0.437 66 D N 4.627 125.064 120.400 0.063 0.000 2.705 66 D HA -0.107 4.533 4.640 -0.000 0.000 0.240 66 D C 0.822 177.132 176.300 0.016 0.000 1.137 66 D CA 1.410 55.415 54.000 0.007 0.000 0.677 66 D CB -1.145 39.664 40.800 0.016 0.000 1.049 66 D HN 1.761 nan 8.370 nan 0.000 0.427 67 G N 1.651 110.462 108.800 0.017 0.000 2.306 67 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.274 67 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.274 67 G C -0.061 174.853 174.900 0.024 0.000 0.890 67 G CA 0.775 45.885 45.100 0.017 0.000 1.298 67 G HN 0.666 nan 8.290 nan 0.000 0.445 68 K N 0.995 121.416 120.400 0.035 0.000 2.865 68 K HA 0.212 4.531 4.320 -0.000 0.000 0.259 68 K C -0.054 176.569 176.600 0.037 0.000 1.236 68 K CA -0.864 55.444 56.287 0.035 0.000 1.024 68 K CB 0.489 33.011 32.500 0.038 0.000 1.344 68 K HN 0.433 nan 8.250 nan 0.000 0.558 69 K N 4.843 125.261 120.400 0.030 0.000 2.440 69 K HA -0.004 4.316 4.320 -0.000 0.000 0.275 69 K C -0.076 176.534 176.600 0.017 0.000 1.082 69 K CA 0.116 56.416 56.287 0.023 0.000 1.135 69 K CB 0.145 32.656 32.500 0.019 0.000 0.864 69 K HN 0.765 nan 8.250 nan 0.000 0.479 70 I N 2.602 123.176 120.570 0.007 0.000 2.410 70 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 70 I C -0.269 175.800 176.117 -0.078 0.000 1.009 70 I CA -0.676 60.617 61.300 -0.011 0.000 1.111 70 I CB 1.742 39.749 38.000 0.011 0.000 1.262 70 I HN 0.464 nan 8.210 nan 0.000 0.443 71 T N 5.598 120.059 114.554 -0.156 0.000 2.649 71 T HA 0.239 4.588 4.350 -0.000 0.000 0.337 71 T C 0.091 174.516 174.700 -0.458 0.000 1.070 71 T CA 0.295 62.164 62.100 -0.385 0.000 1.052 71 T CB 1.115 69.493 68.868 -0.816 0.000 0.994 71 T HN 0.799 nan 8.240 nan 0.000 0.544 72 V N -0.055 119.474 119.914 -0.643 0.000 3.120 72 V HA 0.858 4.977 4.120 -0.000 0.000 0.303 72 V C -1.782 173.968 176.094 -0.574 0.000 1.238 72 V CA -1.084 60.945 62.300 -0.451 0.000 1.008 72 V CB 1.614 33.339 31.823 -0.162 0.000 1.064 72 V HN 0.795 nan 8.190 nan 0.000 0.434 73 F N 1.920 121.826 119.950 -0.074 0.000 2.824 73 F HA 0.767 5.294 4.527 -0.000 0.000 0.330 73 F C -0.224 175.502 175.800 -0.123 0.000 1.175 73 F CA -0.848 57.087 58.000 -0.108 0.000 0.974 73 F CB 1.585 40.492 39.000 -0.155 0.000 1.430 73 F HN 0.745 nan 8.300 nan 0.000 0.507 74 N N 0.350 119.095 118.700 0.075 0.000 2.367 74 N HA 0.434 5.174 4.740 -0.000 0.000 0.278 74 N C -2.109 173.357 175.510 -0.072 0.000 1.117 74 N CA -0.257 52.764 53.050 -0.048 0.000 0.867 74 N CB 2.363 40.798 38.487 -0.087 0.000 1.649 74 N HN 0.682 nan 8.380 nan 0.000 0.479 75 E N 1.813 121.946 120.200 -0.111 0.000 2.935 75 E HA 0.081 4.430 4.350 -0.000 0.000 0.321 75 E C -1.210 175.332 176.600 -0.098 0.000 1.070 75 E CA -0.385 55.955 56.400 -0.100 0.000 0.882 75 E CB 0.876 30.521 29.700 -0.091 0.000 1.224 75 E HN 0.704 nan 8.360 nan 0.000 0.445 76 M N 3.404 122.956 119.600 -0.080 0.000 3.396 76 M HA 0.286 4.766 4.480 -0.000 0.000 0.255 76 M C -1.295 175.056 176.300 0.086 0.000 1.398 76 M CA 0.314 55.602 55.300 -0.020 0.000 1.554 76 M CB -0.319 32.281 32.600 -0.001 0.000 1.070 76 M HN 0.389 nan 8.290 nan 0.000 0.587 77 K N 2.032 122.522 120.400 0.149 0.000 3.183 77 K HA 0.051 4.370 4.320 -0.000 0.000 0.455 77 K C -2.661 173.964 176.600 0.042 0.000 1.290 77 K CA -0.256 56.116 56.287 0.142 0.000 1.021 77 K CB 0.211 32.732 32.500 0.035 0.000 1.317 77 K HN 0.125 nan 8.250 nan 0.000 0.436 78 P HA -0.091 nan 4.420 nan 0.000 0.231 78 P C 0.549 177.821 177.300 -0.046 0.000 1.168 78 P CA 0.777 63.861 63.100 -0.027 0.000 0.779 78 P CB 0.378 31.929 31.700 -0.249 0.000 0.844 79 E N 0.103 120.224 120.200 -0.131 0.000 2.516 79 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 79 E C 1.002 177.539 176.600 -0.104 0.000 1.069 79 E CA 0.590 56.923 56.400 -0.112 0.000 0.876 79 E CB -1.010 28.590 29.700 -0.166 0.000 0.843 79 E HN 0.387 nan 8.360 nan 0.000 0.530 80 N N 0.160 118.797 118.700 -0.105 0.000 2.294 80 N HA 0.063 4.803 4.740 -0.000 0.000 0.186 80 N C 0.299 175.673 175.510 -0.226 0.000 1.107 80 N CA -0.376 52.590 53.050 -0.140 0.000 0.884 80 N CB 0.622 39.038 38.487 -0.118 0.000 1.030 80 N HN 0.106 nan 8.380 nan 0.000 0.482 81 I N 4.214 124.631 120.570 -0.254 0.000 2.683 81 I HA 0.095 4.264 4.170 -0.000 0.000 0.286 81 I C -2.043 173.594 176.117 -0.800 0.000 1.175 81 I CA -1.679 59.276 61.300 -0.575 0.000 1.429 81 I CB 0.578 38.248 38.000 -0.551 0.000 1.371 81 I HN -0.024 nan 8.210 nan 0.000 0.569 82 P HA 0.047 nan 4.420 nan 0.000 0.271 82 P C -0.871 175.975 177.300 -0.758 0.000 1.244 82 P CA 0.461 63.106 63.100 -0.759 0.000 0.793 82 P CB 0.476 31.669 31.700 -0.846 0.000 0.984 83 W N -2.217 119.010 121.300 -0.122 0.000 0.512 83 W HA -0.007 4.653 4.660 -0.001 0.000 0.132 83 W C 1.678 178.196 176.519 -0.001 0.000 0.589 83 W CA 0.015 57.352 57.345 -0.012 0.000 0.218 83 W CB -1.181 28.274 29.460 -0.008 0.000 0.637 83 W HN 0.087 nan 8.180 nan 0.000 0.319 84 S N 1.394 117.180 115.700 0.144 0.000 2.269 84 S HA -0.037 4.433 4.470 -0.000 0.000 0.167 84 S C 0.770 175.413 174.600 0.071 0.000 1.319 84 S CA 0.824 59.070 58.200 0.077 0.000 2.086 84 S CB -0.649 62.561 63.200 0.017 0.000 0.582 84 S HN 0.173 nan 8.310 nan 0.000 0.360 85 K N 1.308 121.719 120.400 0.018 0.000 2.319 85 K HA 0.400 4.719 4.320 -0.000 0.000 0.277 85 K C -0.065 176.576 176.600 0.069 0.000 1.111 85 K CA 0.521 56.830 56.287 0.036 0.000 1.093 85 K CB 0.114 32.620 32.500 0.009 0.000 0.910 85 K HN 0.456 nan 8.250 nan 0.000 0.452 86 A N 3.230 126.144 122.820 0.156 0.000 3.554 86 A HA 0.290 4.610 4.320 -0.000 0.000 0.158 86 A C 0.836 178.573 177.584 0.255 0.000 1.302 86 A CA -0.143 52.070 52.037 0.293 0.000 1.209 86 A CB -1.158 18.053 19.000 0.352 0.000 0.874 86 A HN 1.660 nan 8.150 nan 0.000 0.414 87 G N -0.133 108.809 108.800 0.237 0.000 2.531 87 G HA2 0.422 4.381 3.960 -0.000 0.000 0.283 87 G HA3 0.422 4.381 3.960 -0.000 0.000 0.283 87 G C 0.128 175.146 174.900 0.198 0.000 1.068 87 G CA 0.829 46.036 45.100 0.178 0.000 1.273 87 G HN 2.291 nan 8.290 nan 0.000 0.532 88 A N 1.757 124.713 122.820 0.228 0.000 2.702 88 A HA 0.728 5.047 4.320 -0.000 0.000 0.305 88 A C 1.000 178.559 177.584 -0.042 0.000 1.213 88 A CA 0.424 52.556 52.037 0.157 0.000 0.745 88 A CB 0.548 19.748 19.000 0.335 0.000 1.161 88 A HN 0.421 nan 8.150 nan 0.000 0.445 89 E N 0.818 121.021 120.200 0.005 0.000 2.020 89 E HA -0.205 4.145 4.350 -0.000 0.000 0.229 89 E C -0.385 176.103 176.600 -0.187 0.000 1.022 89 E CA 1.940 58.322 56.400 -0.030 0.000 0.903 89 E CB -0.324 29.541 29.700 0.275 0.000 0.812 89 E HN 0.711 nan 8.360 nan 0.000 0.529 90 Y N 0.015 120.192 120.300 -0.206 0.000 2.336 90 Y HA 0.323 4.873 4.550 -0.000 0.000 0.335 90 Y C 0.211 175.906 175.900 -0.341 0.000 1.046 90 Y CA -0.543 57.417 58.100 -0.234 0.000 1.198 90 Y CB 0.282 38.654 38.460 -0.147 0.000 1.182 90 Y HN -0.004 nan 8.280 nan 0.000 0.502 91 I N 3.147 123.529 120.570 -0.314 0.000 2.404 91 I HA 0.474 4.644 4.170 -0.000 0.000 0.293 91 I C -0.539 175.492 176.117 -0.144 0.000 0.992 91 I CA -0.803 60.219 61.300 -0.464 0.000 1.149 91 I CB 1.677 39.017 38.000 -1.099 0.000 1.315 91 I HN 0.260 nan 8.210 nan 0.000 0.446 92 V N 4.479 124.380 119.914 -0.021 0.000 2.459 92 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 92 V C -0.409 175.802 176.094 0.196 0.000 1.029 92 V CA -0.519 61.836 62.300 0.091 0.000 0.874 92 V CB 1.882 33.748 31.823 0.072 0.000 0.985 92 V HN 0.767 nan 8.190 nan 0.000 0.438 93 E N 3.259 123.599 120.200 0.234 0.000 2.109 93 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 93 E C 0.443 177.168 176.600 0.209 0.000 0.954 93 E CA 0.196 56.761 56.400 0.275 0.000 0.779 93 E CB 1.880 31.753 29.700 0.288 0.000 1.093 93 E HN 0.580 nan 8.360 nan 0.000 0.401 94 S N 2.527 118.340 115.700 0.188 0.000 2.517 94 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 94 S C 1.268 175.927 174.600 0.098 0.000 1.060 94 S CA 1.101 59.393 58.200 0.154 0.000 0.937 94 S CB -0.245 63.057 63.200 0.170 0.000 0.840 94 S HN 0.710 nan 8.310 nan 0.000 0.546 95 T N 1.028 115.619 114.554 0.061 0.000 2.563 95 T HA -0.316 4.034 4.350 -0.000 0.000 0.218 95 T C 1.564 176.244 174.700 -0.034 0.000 1.379 95 T CA 2.898 64.982 62.100 -0.027 0.000 1.045 95 T CB -1.475 67.254 68.868 -0.231 0.000 0.788 95 T HN 1.189 nan 8.240 nan 0.000 0.483 96 G N -0.786 107.993 108.800 -0.035 0.000 2.611 96 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.208 96 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.208 96 G C 0.337 175.206 174.900 -0.050 0.000 1.201 96 G CA 0.095 45.187 45.100 -0.014 0.000 0.739 96 G HN 1.405 nan 8.290 nan 0.000 0.528 97 V N -0.677 119.135 119.914 -0.169 0.000 2.324 97 V HA 0.637 4.757 4.120 -0.000 0.000 0.244 97 V C -0.064 175.837 176.094 -0.321 0.000 1.144 97 V CA 0.163 62.347 62.300 -0.195 0.000 1.158 97 V CB -1.508 30.178 31.823 -0.227 0.000 1.254 97 V HN 0.889 nan 8.190 nan 0.000 0.492 98 F N 1.561 121.541 119.950 0.051 0.000 3.538 98 F HA 0.011 4.538 4.527 -0.000 0.000 0.451 98 F C 0.638 176.470 175.800 0.054 0.000 0.820 98 F CA -0.161 57.864 58.000 0.041 0.000 1.693 98 F CB -1.428 37.583 39.000 0.018 0.000 2.104 98 F HN 0.349 nan 8.300 nan 0.000 0.802 99 T N -0.534 114.149 114.554 0.216 0.000 3.022 99 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 99 T C 0.878 175.653 174.700 0.126 0.000 1.060 99 T CA 1.472 63.661 62.100 0.150 0.000 1.013 99 T CB 0.294 69.225 68.868 0.105 0.000 0.982 99 T HN 0.594 nan 8.240 nan 0.000 0.508 100 T N -1.249 113.375 114.554 0.115 0.000 2.932 100 T HA 0.523 4.872 4.350 -0.000 0.000 0.289 100 T C 1.531 176.279 174.700 0.080 0.000 1.039 100 T CA -0.837 61.315 62.100 0.087 0.000 1.024 100 T CB 0.996 69.905 68.868 0.068 0.000 1.090 100 T HN 0.048 nan 8.240 nan 0.000 0.496 101 I N 0.352 120.962 120.570 0.066 0.000 2.194 101 I HA -0.184 3.985 4.170 -0.000 0.000 0.246 101 I C 2.663 178.808 176.117 0.048 0.000 1.093 101 I CA 2.102 63.436 61.300 0.056 0.000 1.355 101 I CB -0.697 37.327 38.000 0.040 0.000 1.046 101 I HN 0.824 nan 8.210 nan 0.000 0.413 102 E N 2.245 122.471 120.200 0.044 0.000 2.048 102 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 102 E C 1.984 178.603 176.600 0.030 0.000 1.021 102 E CA 2.051 58.475 56.400 0.040 0.000 0.825 102 E CB -0.129 29.593 29.700 0.036 0.000 0.756 102 E HN 0.318 nan 8.360 nan 0.000 0.454 103 K N -0.356 120.060 120.400 0.027 0.000 2.288 103 K HA 0.136 4.456 4.320 -0.000 0.000 0.201 103 K C 1.772 178.321 176.600 -0.084 0.000 1.048 103 K CA 0.965 57.233 56.287 -0.031 0.000 0.956 103 K CB -0.023 32.515 32.500 0.062 0.000 0.746 103 K HN 0.281 nan 8.250 nan 0.000 0.461 104 A N 0.328 123.161 122.820 0.022 0.000 1.850 104 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 104 A C 2.044 179.690 177.584 0.104 0.000 1.208 104 A CA 1.224 53.300 52.037 0.066 0.000 0.609 104 A CB -0.797 18.290 19.000 0.146 0.000 0.860 104 A HN 0.145 nan 8.150 nan 0.000 0.448 105 S N 0.254 116.018 115.700 0.106 0.000 2.433 105 S HA -0.394 4.076 4.470 -0.000 0.000 0.276 105 S C 2.259 177.077 174.600 0.364 0.000 1.122 105 S CA 2.485 60.763 58.200 0.130 0.000 1.277 105 S CB -1.103 62.137 63.200 0.067 0.000 1.198 105 S HN 1.171 nan 8.310 nan 0.000 0.440 106 A N 2.181 125.149 122.820 0.247 0.000 1.984 106 A HA -0.378 3.941 4.320 -0.000 0.000 0.224 106 A C 1.764 179.461 177.584 0.187 0.000 1.256 106 A CA 2.541 54.670 52.037 0.154 0.000 0.679 106 A CB -1.510 17.437 19.000 -0.088 0.000 0.829 106 A HN 0.678 nan 8.150 nan 0.000 0.483 107 H N -0.487 118.669 119.070 0.144 0.000 2.280 107 H HA -0.324 4.232 4.556 -0.000 0.000 0.284 107 H C 1.906 177.376 175.328 0.237 0.000 1.108 107 H CA 2.621 58.788 56.048 0.198 0.000 1.163 107 H CB -1.386 28.506 29.762 0.218 0.000 1.358 107 H HN 0.804 nan 8.280 nan 0.000 0.505 108 F N 1.379 121.442 119.950 0.189 0.000 2.138 108 F HA -0.388 4.139 4.527 -0.000 0.000 0.290 108 F C 2.478 178.335 175.800 0.095 0.000 1.133 108 F CA 2.369 60.436 58.000 0.111 0.000 1.280 108 F CB -1.444 37.587 39.000 0.052 0.000 0.924 108 F HN 0.179 nan 8.300 nan 0.000 0.528 109 K N 0.824 120.854 120.400 -0.617 0.000 2.163 109 K HA -0.345 3.975 4.320 -0.000 0.000 0.222 109 K C 2.281 178.760 176.600 -0.203 0.000 0.990 109 K CA 2.873 58.811 56.287 -0.583 0.000 0.959 109 K CB -1.503 30.689 32.500 -0.514 0.000 0.882 109 K HN 0.643 nan 8.250 nan 0.000 0.472 110 G N -0.248 108.495 108.800 -0.095 0.000 2.631 110 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.219 110 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.219 110 G C 0.703 175.595 174.900 -0.014 0.000 1.214 110 G CA 1.315 46.381 45.100 -0.058 0.000 0.785 110 G HN 0.880 nan 8.290 nan 0.000 0.596 111 G N -2.148 106.708 108.800 0.093 0.000 1.950 111 G HA2 0.625 4.585 3.960 -0.000 0.000 0.231 111 G HA3 0.625 4.585 3.960 -0.000 0.000 0.231 111 G C -0.631 174.436 174.900 0.277 0.000 1.685 111 G CA 0.424 45.602 45.100 0.130 0.000 0.922 111 G HN 1.426 nan 8.290 nan 0.000 0.717 112 A N 2.103 125.061 122.820 0.230 0.000 5.168 112 A HA 0.978 5.298 4.320 -0.000 0.000 0.202 112 A C 0.559 178.155 177.584 0.020 0.000 0.857 112 A CA 0.705 52.834 52.037 0.154 0.000 0.757 112 A CB 0.437 19.539 19.000 0.171 0.000 1.957 112 A HN 1.294 nan 8.150 nan 0.000 0.959 113 K N -2.098 118.255 120.400 -0.079 0.000 1.335 113 K HA 0.007 4.326 4.320 -0.000 0.000 0.085 113 K C -1.069 175.397 176.600 -0.223 0.000 2.442 113 K CA 0.469 56.679 56.287 -0.128 0.000 1.048 113 K CB -0.108 32.315 32.500 -0.129 0.000 2.722 113 K HN 0.536 nan 8.250 nan 0.000 0.345 114 K N 2.071 122.266 120.400 -0.341 0.000 2.507 114 K HA 0.603 4.923 4.320 -0.000 0.000 0.252 114 K C -0.864 175.579 176.600 -0.261 0.000 0.943 114 K CA -0.646 55.391 56.287 -0.417 0.000 0.808 114 K CB 2.876 34.812 32.500 -0.940 0.000 1.142 114 K HN -0.068 nan 8.250 nan 0.000 0.426 115 V N 1.411 121.262 119.914 -0.105 0.000 3.012 115 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 115 V C -1.255 174.871 176.094 0.053 0.000 1.166 115 V CA -1.030 61.260 62.300 -0.017 0.000 0.974 115 V CB 2.507 34.359 31.823 0.049 0.000 1.040 115 V HN 0.604 nan 8.190 nan 0.000 0.428 116 V N 4.997 124.957 119.914 0.077 0.000 2.733 116 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 116 V C -1.171 175.002 176.094 0.132 0.000 1.084 116 V CA -0.453 61.903 62.300 0.092 0.000 0.905 116 V CB 1.858 33.710 31.823 0.049 0.000 1.010 116 V HN 0.735 nan 8.190 nan 0.000 0.424 117 I N 5.038 125.698 120.570 0.150 0.000 2.325 117 I HA 0.367 4.536 4.170 -0.000 0.000 0.291 117 I C 1.456 177.687 176.117 0.191 0.000 1.019 117 I CA 0.318 61.721 61.300 0.172 0.000 1.302 117 I CB 1.657 39.753 38.000 0.160 0.000 1.401 117 I HN 0.696 nan 8.210 nan 0.000 0.485 118 S N 4.290 120.117 115.700 0.213 0.000 2.653 118 S HA 0.290 4.760 4.470 -0.000 0.000 0.233 118 S C 0.502 175.259 174.600 0.263 0.000 0.970 118 S CA 0.617 58.997 58.200 0.301 0.000 0.947 118 S CB -0.372 62.992 63.200 0.274 0.000 0.771 118 S HN 0.809 nan 8.310 nan 0.000 0.538 119 A N 0.944 123.872 122.820 0.180 0.000 2.533 119 A HA 0.776 5.096 4.320 -0.000 0.000 0.293 119 A C -3.104 174.538 177.584 0.097 0.000 1.228 119 A CA -1.616 50.478 52.037 0.095 0.000 0.689 119 A CB 0.228 19.266 19.000 0.064 0.000 1.303 119 A HN 0.209 nan 8.150 nan 0.000 0.444 120 P HA 0.364 nan 4.420 nan 0.000 0.269 120 P C -0.519 176.817 177.300 0.059 0.000 1.209 120 P CA 0.275 63.404 63.100 0.048 0.000 0.776 120 P CB 0.895 32.607 31.700 0.020 0.000 0.876 121 S N 0.832 116.567 115.700 0.058 0.000 2.607 121 S HA 0.545 5.015 4.470 -0.000 0.000 0.303 121 S C 1.153 175.774 174.600 0.036 0.000 1.086 121 S CA -0.241 57.993 58.200 0.058 0.000 0.995 121 S CB 1.740 64.983 63.200 0.072 0.000 1.084 121 S HN 0.462 nan 8.310 nan 0.000 0.507 122 A N 1.822 124.664 122.820 0.037 0.000 1.832 122 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 122 A C 1.423 179.018 177.584 0.019 0.000 1.200 122 A CA 2.228 54.280 52.037 0.025 0.000 0.610 122 A CB -0.987 18.031 19.000 0.029 0.000 0.842 122 A HN 0.907 nan 8.150 nan 0.000 0.444 123 D N -0.368 120.048 120.400 0.028 0.000 2.324 123 D HA 0.408 5.048 4.640 -0.000 0.000 0.212 123 D C 1.001 177.318 176.300 0.029 0.000 0.984 123 D CA 0.399 54.413 54.000 0.024 0.000 0.885 123 D CB -0.348 40.468 40.800 0.027 0.000 0.996 123 D HN 0.452 nan 8.370 nan 0.000 0.505 124 A N 1.653 124.500 122.820 0.046 0.000 2.531 124 A HA 0.303 4.623 4.320 -0.000 0.000 0.236 124 A C -1.895 175.717 177.584 0.047 0.000 1.062 124 A CA -0.970 51.108 52.037 0.068 0.000 0.760 124 A CB -0.158 18.897 19.000 0.092 0.000 0.995 124 A HN 0.033 nan 8.150 nan 0.000 0.501 125 P HA 0.061 nan 4.420 nan 0.000 0.275 125 P C -0.170 177.075 177.300 -0.092 0.000 1.262 125 P CA 0.339 63.407 63.100 -0.054 0.000 0.834 125 P CB 0.246 31.993 31.700 0.079 0.000 1.098 126 M N -0.433 118.982 119.600 -0.310 0.000 2.483 126 M HA 0.315 4.794 4.480 -0.000 0.000 0.251 126 M C -1.602 174.529 176.300 -0.282 0.000 1.157 126 M CA -0.237 54.970 55.300 -0.155 0.000 0.837 126 M CB -0.071 32.474 32.600 -0.092 0.000 2.535 126 M HN -0.069 nan 8.290 nan 0.000 0.374 127 F N 1.289 121.237 119.950 -0.003 0.000 2.418 127 F HA 0.583 5.110 4.527 -0.000 0.000 0.341 127 F C 0.294 176.071 175.800 -0.038 0.000 1.120 127 F CA -0.306 57.670 58.000 -0.041 0.000 1.232 127 F CB 0.738 39.683 39.000 -0.091 0.000 1.175 127 F HN 0.091 nan 8.300 nan 0.000 0.569 128 V N 2.063 122.034 119.914 0.096 0.000 2.735 128 V HA 0.162 4.282 4.120 -0.000 0.000 0.310 128 V C 0.419 176.488 176.094 -0.042 0.000 1.061 128 V CA -1.027 61.291 62.300 0.031 0.000 0.913 128 V CB 1.646 33.467 31.823 -0.004 0.000 1.005 128 V HN 1.115 nan 8.190 nan 0.000 0.428 129 C N 3.444 122.694 119.300 -0.084 0.000 2.437 129 C HA -0.129 4.331 4.460 -0.000 0.000 0.284 129 C C 2.774 177.481 174.990 -0.470 0.000 1.208 129 C CA 2.248 61.117 59.018 -0.248 0.000 1.764 129 C CB -1.154 26.526 27.740 -0.101 0.000 2.039 129 C HN 1.181 nan 8.230 nan 0.000 0.444 130 G N -0.357 108.075 108.800 -0.614 0.000 2.649 130 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 130 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 130 G C 1.682 176.412 174.900 -0.282 0.000 1.189 130 G CA 2.388 47.175 45.100 -0.522 0.000 0.777 130 G HN 0.811 nan 8.290 nan 0.000 0.602 131 V N 0.940 120.751 119.914 -0.172 0.000 2.492 131 V HA -0.014 4.105 4.120 -0.000 0.000 0.241 131 V C 2.299 178.376 176.094 -0.028 0.000 1.041 131 V CA 1.665 63.911 62.300 -0.090 0.000 1.057 131 V CB -0.924 30.853 31.823 -0.077 0.000 0.711 131 V HN 0.629 nan 8.190 nan 0.000 0.468 132 N N 1.836 120.547 118.700 0.018 0.000 2.144 132 N HA -0.398 4.342 4.740 -0.000 0.000 0.165 132 N C 1.504 177.239 175.510 0.375 0.000 0.756 132 N CA 3.663 56.877 53.050 0.274 0.000 0.879 132 N CB -1.205 37.463 38.487 0.301 0.000 0.975 132 N HN 0.613 nan 8.380 nan 0.000 1.054 133 L N -0.615 120.635 121.223 0.046 0.000 2.270 133 L HA -0.392 3.948 4.340 -0.000 0.000 0.250 133 L C 2.671 179.594 176.870 0.088 0.000 1.104 133 L CA 2.368 57.135 54.840 -0.121 0.000 0.833 133 L CB -1.389 40.561 42.059 -0.181 0.000 0.963 133 L HN 0.516 nan 8.230 nan 0.000 0.432 134 E N 0.762 121.020 120.200 0.097 0.000 2.058 134 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 134 E C 1.844 178.541 176.600 0.161 0.000 0.997 134 E CA 2.007 58.480 56.400 0.123 0.000 0.801 134 E CB -0.302 29.440 29.700 0.070 0.000 0.746 134 E HN 0.364 nan 8.360 nan 0.000 0.450 135 K N -0.188 120.318 120.400 0.177 0.000 2.207 135 K HA -0.257 4.063 4.320 -0.000 0.000 0.208 135 K C 0.326 177.136 176.600 0.350 0.000 1.046 135 K CA 1.508 57.909 56.287 0.190 0.000 0.929 135 K CB -0.883 31.673 32.500 0.094 0.000 0.720 135 K HN 0.408 nan 8.250 nan 0.000 0.463 136 Y N 0.919 121.497 120.300 0.463 0.000 2.336 136 Y HA 0.368 4.918 4.550 -0.000 0.000 0.335 136 Y C -0.733 175.224 175.900 0.095 0.000 1.046 136 Y CA -0.085 58.189 58.100 0.290 0.000 1.198 136 Y CB 0.897 39.081 38.460 -0.460 0.000 1.182 136 Y HN 0.075 nan 8.280 nan 0.000 0.502 137 S N 4.539 119.547 115.700 -1.155 0.000 2.607 137 S HA 0.199 4.669 4.470 -0.000 0.000 0.273 137 S C -0.132 173.934 174.600 -0.890 0.000 1.148 137 S CA -1.127 56.471 58.200 -1.003 0.000 0.833 137 S CB 1.530 64.510 63.200 -0.366 0.000 1.130 137 S HN 0.696 nan 8.310 nan 0.000 0.470 138 K N 0.986 121.111 120.400 -0.458 0.000 2.587 138 K HA -0.216 4.104 4.320 -0.000 0.000 0.196 138 K C 0.821 177.362 176.600 -0.097 0.000 1.046 138 K CA 1.501 57.686 56.287 -0.171 0.000 0.930 138 K CB -0.767 31.684 32.500 -0.082 0.000 0.771 138 K HN 0.704 nan 8.250 nan 0.000 0.492 139 D N 0.799 121.143 120.400 -0.093 0.000 2.178 139 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 139 D C 0.294 176.595 176.300 0.002 0.000 0.980 139 D CA 0.636 54.612 54.000 -0.040 0.000 0.842 139 D CB 0.062 40.847 40.800 -0.025 0.000 0.948 139 D HN 0.302 nan 8.370 nan 0.000 0.472 140 M N 0.295 119.918 119.600 0.039 0.000 2.105 140 M HA 0.209 4.688 4.480 -0.000 0.000 0.350 140 M C 1.013 177.393 176.300 0.134 0.000 1.308 140 M CA -0.201 55.181 55.300 0.135 0.000 1.108 140 M CB 1.583 34.358 32.600 0.292 0.000 1.622 140 M HN -0.088 nan 8.290 nan 0.000 0.468 141 T N -0.637 113.961 114.554 0.072 0.000 3.039 141 T HA 0.117 4.466 4.350 -0.000 0.000 0.250 141 T C 0.853 175.570 174.700 0.028 0.000 1.052 141 T CA 0.273 62.385 62.100 0.020 0.000 1.125 141 T CB 0.304 69.150 68.868 -0.037 0.000 0.908 141 T HN 0.498 nan 8.240 nan 0.000 0.473 142 V N 2.199 122.153 119.914 0.066 0.000 2.909 142 V HA 0.455 4.575 4.120 -0.000 0.000 0.362 142 V C 0.367 176.534 176.094 0.121 0.000 1.356 142 V CA -0.595 61.755 62.300 0.083 0.000 1.195 142 V CB 0.509 32.369 31.823 0.062 0.000 1.256 142 V HN 0.518 nan 8.190 nan 0.000 0.567 143 V N 1.891 121.895 119.914 0.150 0.000 2.763 143 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 143 V C 0.549 176.757 176.094 0.191 0.000 1.059 143 V CA 1.040 63.474 62.300 0.224 0.000 1.138 143 V CB 1.708 33.709 31.823 0.296 0.000 0.940 143 V HN 0.632 nan 8.190 nan 0.000 0.489 144 S N 4.294 120.123 115.700 0.214 0.000 2.651 144 S HA 0.415 4.884 4.470 -0.000 0.000 0.291 144 S C -0.085 174.648 174.600 0.222 0.000 1.141 144 S CA -0.305 58.006 58.200 0.185 0.000 1.027 144 S CB 1.095 64.383 63.200 0.146 0.000 1.043 144 S HN 1.017 nan 8.310 nan 0.000 0.530 145 N N 1.832 120.651 118.700 0.198 0.000 2.990 145 N HA 0.448 5.188 4.740 -0.000 0.000 0.288 145 N C 0.010 175.677 175.510 0.262 0.000 1.624 145 N CA -0.547 52.624 53.050 0.202 0.000 0.961 145 N CB 0.177 38.736 38.487 0.121 0.000 1.259 145 N HN 0.935 nan 8.380 nan 0.000 0.489 146 A N 1.554 124.485 122.820 0.185 0.000 2.611 146 A HA -0.083 4.237 4.320 -0.000 0.000 0.239 146 A C 1.101 178.834 177.584 0.247 0.000 0.995 146 A CA 0.826 52.955 52.037 0.153 0.000 0.813 146 A CB -0.276 18.771 19.000 0.077 0.000 0.880 146 A HN 0.863 nan 8.150 nan 0.000 0.481 147 S N 1.935 117.694 115.700 0.098 0.000 2.740 147 S HA -0.142 4.328 4.470 -0.000 0.000 0.257 147 S C 1.727 176.327 174.600 -0.001 0.000 1.436 147 S CA 0.693 58.814 58.200 -0.132 0.000 1.000 147 S CB -1.098 62.048 63.200 -0.090 0.000 0.855 147 S HN 2.223 nan 8.310 nan 0.000 0.525 148 C N -0.018 119.201 119.300 -0.134 0.000 2.393 148 C HA -0.058 4.402 4.460 -0.000 0.000 0.276 148 C C 2.664 177.611 174.990 -0.072 0.000 1.215 148 C CA 1.562 60.643 59.018 0.106 0.000 1.743 148 C CB -2.455 25.486 27.740 0.335 0.000 2.044 148 C HN 0.924 nan 8.230 nan 0.000 0.464 149 T N 0.595 115.113 114.554 -0.060 0.000 2.732 149 T HA -0.096 4.254 4.350 -0.000 0.000 0.261 149 T C 1.876 176.406 174.700 -0.284 0.000 1.040 149 T CA 2.195 64.094 62.100 -0.335 0.000 1.145 149 T CB -1.009 67.877 68.868 0.030 0.000 0.866 149 T HN 0.659 nan 8.240 nan 0.000 0.427 150 T N 2.319 116.808 114.554 -0.109 0.000 2.653 150 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 150 T C 1.971 176.641 174.700 -0.051 0.000 1.035 150 T CA 1.774 63.836 62.100 -0.064 0.000 1.154 150 T CB -0.727 68.133 68.868 -0.013 0.000 0.862 150 T HN 0.468 nan 8.240 nan 0.000 0.441 151 N N -0.316 118.382 118.700 -0.003 0.000 2.192 151 N HA -0.114 4.625 4.740 -0.000 0.000 0.188 151 N C 1.983 177.484 175.510 -0.014 0.000 1.013 151 N CA 1.217 54.296 53.050 0.049 0.000 0.863 151 N CB -0.231 38.367 38.487 0.186 0.000 0.990 151 N HN 0.397 nan 8.380 nan 0.000 0.430 152 C N -0.406 118.809 119.300 -0.143 0.000 2.485 152 C HA 0.245 4.705 4.460 -0.000 0.000 0.277 152 C C 2.136 177.068 174.990 -0.098 0.000 1.376 152 C CA -0.123 58.795 59.018 -0.166 0.000 1.759 152 C CB -1.084 26.399 27.740 -0.429 0.000 1.970 152 C HN 0.468 nan 8.230 nan 0.000 0.509 153 L N 0.342 121.503 121.223 -0.103 0.000 2.253 153 L HA 0.202 4.541 4.340 -0.000 0.000 0.205 153 L C 2.761 179.614 176.870 -0.029 0.000 1.078 153 L CA 1.067 55.874 54.840 -0.055 0.000 0.805 153 L CB -0.582 41.437 42.059 -0.066 0.000 0.963 153 L HN 0.377 nan 8.230 nan 0.000 0.459 154 A N 1.783 124.584 122.820 -0.032 0.000 1.877 154 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 154 A C -0.231 177.344 177.584 -0.014 0.000 1.301 154 A CA 2.558 54.577 52.037 -0.030 0.000 0.699 154 A CB -2.412 16.568 19.000 -0.034 0.000 0.844 154 A HN 0.350 nan 8.150 nan 0.000 0.464 155 P HA -0.197 nan 4.420 nan 0.000 0.218 155 P C 1.707 179.025 177.300 0.030 0.000 1.165 155 P CA 2.176 65.287 63.100 0.019 0.000 0.922 155 P CB -0.487 31.247 31.700 0.058 0.000 0.794 156 V N -0.098 119.845 119.914 0.048 0.000 2.407 156 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 156 V C 2.671 178.796 176.094 0.052 0.000 1.055 156 V CA 2.088 64.428 62.300 0.066 0.000 1.049 156 V CB -1.539 30.347 31.823 0.106 0.000 0.662 156 V HN 0.152 nan 8.190 nan 0.000 0.455 157 A N 0.103 122.943 122.820 0.033 0.000 1.830 157 A HA -0.307 4.013 4.320 -0.000 0.000 0.214 157 A C 2.182 179.800 177.584 0.058 0.000 1.218 157 A CA 2.338 54.394 52.037 0.032 0.000 0.628 157 A CB -0.936 18.056 19.000 -0.012 0.000 0.860 157 A HN 0.519 nan 8.150 nan 0.000 0.454 158 K N -0.928 119.489 120.400 0.028 0.000 2.192 158 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 158 K C 1.618 178.254 176.600 0.059 0.000 1.046 158 K CA 2.523 58.836 56.287 0.044 0.000 0.937 158 K CB -0.567 31.934 32.500 0.001 0.000 0.734 158 K HN 0.268 nan 8.250 nan 0.000 0.473 159 V N 0.808 120.748 119.914 0.042 0.000 2.261 159 V HA -0.217 3.903 4.120 -0.000 0.000 0.235 159 V C 2.338 178.482 176.094 0.082 0.000 1.044 159 V CA 1.697 64.012 62.300 0.026 0.000 1.007 159 V CB -0.640 31.175 31.823 -0.013 0.000 0.647 159 V HN 0.372 nan 8.190 nan 0.000 0.462 160 L N -0.289 121.004 121.223 0.118 0.000 2.179 160 L HA -0.427 3.912 4.340 -0.000 0.000 0.246 160 L C 2.486 179.503 176.870 0.245 0.000 1.120 160 L CA 2.736 57.699 54.840 0.205 0.000 0.846 160 L CB -1.037 41.102 42.059 0.133 0.000 0.958 160 L HN 0.640 nan 8.230 nan 0.000 0.444 161 H N -0.164 118.959 119.070 0.089 0.000 2.894 161 H HA -0.278 4.277 4.556 -0.000 0.000 0.299 161 H C 2.058 177.393 175.328 0.011 0.000 1.022 161 H CA 2.491 58.571 56.048 0.054 0.000 1.061 161 H CB -0.569 29.205 29.762 0.021 0.000 1.519 161 H HN 0.478 nan 8.280 nan 0.000 0.783 162 E N -0.416 119.766 120.200 -0.031 0.000 2.330 162 E HA -0.454 3.895 4.350 -0.000 0.000 0.239 162 E C 2.126 178.572 176.600 -0.257 0.000 1.097 162 E CA 2.109 58.437 56.400 -0.119 0.000 1.031 162 E CB -0.744 28.993 29.700 0.062 0.000 0.885 162 E HN 0.575 nan 8.360 nan 0.000 0.479 163 N N -0.577 117.994 118.700 -0.215 0.000 2.309 163 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 163 N C 0.639 175.770 175.510 -0.633 0.000 1.018 163 N CA 1.358 54.162 53.050 -0.410 0.000 0.876 163 N CB 0.117 38.413 38.487 -0.319 0.000 0.972 163 N HN 0.361 nan 8.380 nan 0.000 0.434 164 F N -1.151 118.733 119.950 -0.110 0.000 2.974 164 F HA 0.305 4.831 4.527 -0.000 0.000 0.357 164 F C 1.164 176.910 175.800 -0.091 0.000 1.114 164 F CA -0.322 57.632 58.000 -0.077 0.000 1.099 164 F CB 0.612 39.591 39.000 -0.036 0.000 1.205 164 F HN -0.144 nan 8.300 nan 0.000 0.535 165 E N 0.397 120.558 120.200 -0.066 0.000 4.484 165 E HA -0.265 4.085 4.350 -0.000 0.000 0.162 165 E C 0.145 176.825 176.600 0.133 0.000 0.911 165 E CA 0.923 57.204 56.400 -0.198 0.000 2.591 165 E CB -0.862 28.796 29.700 -0.070 0.000 1.589 165 E HN 0.186 nan 8.360 nan 0.000 0.602 166 I N -0.150 120.525 120.570 0.174 0.000 8.741 166 I HA -0.311 3.858 4.170 -0.000 0.000 0.126 166 I C 1.194 177.417 176.117 0.176 0.000 1.837 166 I CA 1.140 62.553 61.300 0.188 0.000 2.078 166 I CB -0.445 37.676 38.000 0.202 0.000 3.843 166 I HN 0.297 nan 8.210 nan 0.000 0.182 167 V N 1.923 121.910 119.914 0.122 0.000 2.996 167 V HA 0.375 4.494 4.120 -0.000 0.000 0.235 167 V C 0.536 176.679 176.094 0.081 0.000 1.205 167 V CA 1.283 63.643 62.300 0.099 0.000 1.225 167 V CB 0.718 32.593 31.823 0.086 0.000 0.995 167 V HN 0.819 nan 8.190 nan 0.000 0.484 168 E N 0.098 120.350 120.200 0.086 0.000 2.366 168 E HA 0.758 5.108 4.350 -0.000 0.000 0.278 168 E C -0.475 176.173 176.600 0.080 0.000 0.923 168 E CA -0.487 55.958 56.400 0.075 0.000 0.761 168 E CB 2.192 31.940 29.700 0.080 0.000 1.231 168 E HN 0.540 nan 8.360 nan 0.000 0.443 169 G N 1.299 110.129 108.800 0.051 0.000 2.646 169 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 169 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 169 G C -1.537 173.367 174.900 0.006 0.000 1.445 169 G CA -0.754 44.359 45.100 0.021 0.000 0.814 169 G HN 0.337 nan 8.290 nan 0.000 0.495 170 L N 1.006 122.219 121.223 -0.018 0.000 2.371 170 L HA 0.781 5.121 4.340 -0.000 0.000 0.262 170 L C -0.465 176.381 176.870 -0.040 0.000 1.006 170 L CA -0.951 53.878 54.840 -0.019 0.000 0.818 170 L CB 2.425 44.486 42.059 0.004 0.000 1.354 170 L HN 0.724 nan 8.230 nan 0.000 0.415 171 M N 1.486 121.060 119.600 -0.043 0.000 2.365 171 M HA 0.426 4.906 4.480 -0.000 0.000 0.287 171 M C -1.959 174.304 176.300 -0.063 0.000 1.154 171 M CA -0.141 55.130 55.300 -0.049 0.000 0.941 171 M CB 2.473 35.047 32.600 -0.043 0.000 1.704 171 M HN 0.509 nan 8.290 nan 0.000 0.479 172 T N 2.782 117.302 114.554 -0.058 0.000 2.786 172 T HA 0.441 4.791 4.350 -0.000 0.000 0.283 172 T C -0.715 173.973 174.700 -0.020 0.000 0.992 172 T CA -0.168 61.889 62.100 -0.072 0.000 0.954 172 T CB 1.264 70.105 68.868 -0.044 0.000 0.934 172 T HN 0.692 nan 8.240 nan 0.000 0.440 173 T N 3.084 117.634 114.554 -0.007 0.000 2.794 173 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 173 T C -0.387 174.369 174.700 0.094 0.000 0.987 173 T CA -0.534 61.629 62.100 0.104 0.000 0.993 173 T CB 0.527 69.538 68.868 0.238 0.000 0.939 173 T HN 0.288 nan 8.240 nan 0.000 0.449 174 V N 6.733 126.720 119.914 0.121 0.000 2.320 174 V HA 0.274 4.393 4.120 -0.000 0.000 0.265 174 V C 0.277 176.437 176.094 0.109 0.000 1.048 174 V CA -0.652 61.737 62.300 0.149 0.000 0.865 174 V CB -0.269 31.630 31.823 0.127 0.000 1.043 174 V HN 0.912 nan 8.190 nan 0.000 0.474 175 H N 3.370 122.451 119.070 0.020 0.000 2.505 175 H HA 0.700 5.256 4.556 -0.000 0.000 0.355 175 H C 0.211 175.517 175.328 -0.036 0.000 1.179 175 H CA 0.342 56.351 56.048 -0.065 0.000 1.343 175 H CB 1.420 31.162 29.762 -0.033 0.000 1.501 175 H HN 0.725 nan 8.280 nan 0.000 0.569 176 A N 3.190 125.847 122.820 -0.270 0.000 2.304 176 A HA 0.488 4.807 4.320 -0.000 0.000 0.323 176 A C -0.064 177.446 177.584 -0.123 0.000 1.195 176 A CA -0.333 51.614 52.037 -0.150 0.000 0.826 176 A CB 0.118 19.004 19.000 -0.189 0.000 1.184 176 A HN 0.973 nan 8.150 nan 0.000 0.496 177 V N 1.661 121.562 119.914 -0.021 0.000 3.050 177 V HA 0.232 4.352 4.120 -0.000 0.000 0.248 177 V C 0.363 176.460 176.094 0.005 0.000 1.758 177 V CA 1.214 63.525 62.300 0.018 0.000 1.620 177 V CB -0.639 31.188 31.823 0.007 0.000 0.945 177 V HN 1.846 nan 8.190 nan 0.000 0.534 178 T N 1.234 115.829 114.554 0.067 0.000 2.858 178 T HA 0.815 5.165 4.350 -0.000 0.000 0.285 178 T C 1.106 175.838 174.700 0.054 0.000 1.052 178 T CA -0.029 62.120 62.100 0.082 0.000 1.009 178 T CB 1.593 70.542 68.868 0.134 0.000 1.241 178 T HN 1.982 nan 8.240 nan 0.000 0.542 179 A N 0.847 123.701 122.820 0.057 0.000 1.896 179 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 179 A C 2.569 180.175 177.584 0.036 0.000 1.206 179 A CA 3.509 55.572 52.037 0.044 0.000 0.647 179 A CB -2.064 16.962 19.000 0.045 0.000 0.828 179 A HN 1.228 nan 8.150 nan 0.000 0.455 180 T N -0.775 113.803 114.554 0.041 0.000 2.588 180 T HA -0.206 4.143 4.350 -0.000 0.000 0.261 180 T C 1.066 175.785 174.700 0.032 0.000 1.069 180 T CA 1.417 63.537 62.100 0.034 0.000 1.172 180 T CB -0.735 68.155 68.868 0.036 0.000 0.863 180 T HN 0.563 nan 8.240 nan 0.000 0.408 181 Q N 2.440 122.264 119.800 0.041 0.000 3.910 181 Q HA -0.090 4.250 4.340 -0.000 0.000 0.382 181 Q C -0.332 175.683 176.000 0.024 0.000 1.094 181 Q CA 0.058 55.883 55.803 0.037 0.000 1.335 181 Q CB 0.062 28.828 28.738 0.047 0.000 0.996 181 Q HN 0.418 nan 8.270 nan 0.000 0.454 182 K N 1.244 121.655 120.400 0.018 0.000 2.600 182 K HA -0.091 4.228 4.320 -0.000 0.000 0.280 182 K C 1.105 177.709 176.600 0.007 0.000 0.971 182 K CA 0.648 56.940 56.287 0.007 0.000 1.053 182 K CB -0.018 32.482 32.500 -0.001 0.000 0.856 182 K HN 0.474 nan 8.250 nan 0.000 0.495 183 T N -1.586 112.970 114.554 0.003 0.000 3.169 183 T HA 0.194 4.543 4.350 -0.000 0.000 0.250 183 T C 0.418 175.117 174.700 -0.002 0.000 1.111 183 T CA -0.429 61.672 62.100 0.002 0.000 1.010 183 T CB 0.068 68.936 68.868 0.001 0.000 0.984 183 T HN 0.307 nan 8.240 nan 0.000 0.537 184 V N 1.838 121.749 119.914 -0.005 0.000 5.179 184 V HA 0.095 4.215 4.120 -0.000 0.000 0.243 184 V C -1.546 174.539 176.094 -0.015 0.000 1.002 184 V CA -0.910 61.385 62.300 -0.009 0.000 1.418 184 V CB -0.063 31.754 31.823 -0.010 0.000 0.452 184 V HN 0.607 nan 8.190 nan 0.000 0.449 185 D N 2.645 123.036 120.400 -0.015 0.000 9.405 185 D HA 0.289 4.929 4.640 -0.000 0.000 0.351 185 D C 0.466 176.745 176.300 -0.035 0.000 2.893 185 D CA 2.496 56.480 54.000 -0.026 0.000 2.102 185 D CB -0.121 40.659 40.800 -0.033 0.000 1.141 185 D HN 1.737 nan 8.370 nan 0.000 1.146 186 G N -1.519 107.247 108.800 -0.057 0.000 2.347 186 G HA2 0.298 4.258 3.960 -0.000 0.000 0.341 186 G HA3 0.298 4.258 3.960 -0.000 0.000 0.341 186 G C -2.989 171.858 174.900 -0.090 0.000 1.287 186 G CA -0.545 44.514 45.100 -0.068 0.000 0.984 186 G HN 0.599 nan 8.290 nan 0.000 0.526 187 P HA 0.366 nan 4.420 nan 0.000 0.266 187 P C 0.005 177.272 177.300 -0.053 0.000 1.195 187 P CA 0.332 63.372 63.100 -0.099 0.000 0.768 187 P CB 1.450 33.108 31.700 -0.069 0.000 0.838 188 S N 1.045 116.722 115.700 -0.037 0.000 3.053 188 S HA 0.300 4.770 4.470 -0.000 0.000 0.255 188 S C 1.470 176.157 174.600 0.145 0.000 0.976 188 S CA 0.302 58.538 58.200 0.060 0.000 1.159 188 S CB -0.167 63.093 63.200 0.100 0.000 1.110 188 S HN 0.621 nan 8.310 nan 0.000 0.633 189 A N 1.922 124.783 122.820 0.068 0.000 1.993 189 A HA -0.382 3.938 4.320 -0.000 0.000 0.250 189 A C 1.930 179.671 177.584 0.262 0.000 2.188 189 A CA 2.512 54.627 52.037 0.130 0.000 0.760 189 A CB -0.477 18.563 19.000 0.067 0.000 0.825 189 A HN 0.361 nan 8.150 nan 0.000 0.576 190 K N -1.527 118.999 120.400 0.210 0.000 2.424 190 K HA 0.092 4.411 4.320 -0.000 0.000 0.198 190 K C 0.289 176.989 176.600 0.166 0.000 1.190 190 K CA 0.900 57.288 56.287 0.168 0.000 0.935 190 K CB 0.118 32.669 32.500 0.086 0.000 1.087 190 K HN 0.765 nan 8.250 nan 0.000 0.524 191 D N -0.724 119.784 120.400 0.180 0.000 3.058 191 D HA -0.004 4.636 4.640 -0.000 0.000 0.272 191 D C 0.520 176.962 176.300 0.236 0.000 1.350 191 D CA -0.574 53.518 54.000 0.153 0.000 0.863 191 D CB -0.459 40.393 40.800 0.086 0.000 1.064 191 D HN -0.137 nan 8.370 nan 0.000 0.488 192 W N 1.465 122.769 121.300 0.007 0.000 2.257 192 W HA -0.232 4.428 4.660 -0.000 0.000 0.325 192 W C 2.289 178.817 176.519 0.013 0.000 1.296 192 W CA 1.300 58.650 57.345 0.009 0.000 1.297 192 W CB -0.684 28.782 29.460 0.009 0.000 1.131 192 W HN 0.267 nan 8.180 nan 0.000 0.492 193 R N -0.428 120.235 120.500 0.271 0.000 2.297 193 R HA 0.122 4.462 4.340 -0.000 0.000 0.197 193 R C 1.513 177.883 176.300 0.116 0.000 0.943 193 R CA 0.965 57.169 56.100 0.174 0.000 1.038 193 R CB -0.378 30.014 30.300 0.154 0.000 0.957 193 R HN 0.125 nan 8.270 nan 0.000 0.484 194 G N -1.330 107.534 108.800 0.106 0.000 3.899 194 G HA2 0.144 4.103 3.960 -0.000 0.000 0.293 194 G HA3 0.144 4.103 3.960 -0.000 0.000 0.293 194 G C 0.566 175.503 174.900 0.061 0.000 1.054 194 G CA -0.012 45.135 45.100 0.078 0.000 0.846 194 G HN 0.314 nan 8.290 nan 0.000 0.525 195 G N 0.193 109.028 108.800 0.057 0.000 2.709 195 G HA2 0.166 4.125 3.960 -0.000 0.000 0.208 195 G HA3 0.166 4.125 3.960 -0.000 0.000 0.208 195 G C 0.935 175.836 174.900 0.002 0.000 1.129 195 G CA -0.305 44.807 45.100 0.019 0.000 0.793 195 G HN 0.376 nan 8.290 nan 0.000 0.524 196 R N 0.494 121.005 120.500 0.017 0.000 2.738 196 R HA 0.443 4.783 4.340 -0.000 0.000 0.275 196 R C 1.120 177.428 176.300 0.014 0.000 1.121 196 R CA 0.180 56.287 56.100 0.011 0.000 1.207 196 R CB 0.051 30.366 30.300 0.026 0.000 1.141 196 R HN 0.017 nan 8.270 nan 0.000 0.571 197 G N 1.217 110.022 108.800 0.008 0.000 2.662 197 G HA2 0.127 4.087 3.960 -0.000 0.000 0.285 197 G HA3 0.127 4.087 3.960 -0.000 0.000 0.285 197 G C 0.550 175.457 174.900 0.013 0.000 0.672 197 G CA 0.382 45.486 45.100 0.006 0.000 2.098 197 G HN 0.756 nan 8.290 nan 0.000 0.538 198 A N 1.481 124.312 122.820 0.018 0.000 2.283 198 A HA 0.310 4.630 4.320 -0.000 0.000 0.203 198 A C 1.918 179.511 177.584 0.016 0.000 1.297 198 A CA 1.476 53.528 52.037 0.024 0.000 0.828 198 A CB -0.051 18.967 19.000 0.029 0.000 0.749 198 A HN 1.429 nan 8.150 nan 0.000 0.511 199 A N -2.097 120.728 122.820 0.008 0.000 2.665 199 A HA 0.351 4.671 4.320 -0.000 0.000 0.268 199 A C 1.097 178.680 177.584 -0.002 0.000 1.044 199 A CA 0.291 52.329 52.037 0.002 0.000 0.993 199 A CB 0.274 19.274 19.000 -0.001 0.000 1.229 199 A HN 0.432 nan 8.150 nan 0.000 0.576 200 Q N -0.201 119.598 119.800 -0.002 0.000 2.431 200 Q HA 0.226 4.566 4.340 -0.000 0.000 0.244 200 Q C 0.071 176.065 176.000 -0.010 0.000 0.880 200 Q CA 0.253 56.052 55.803 -0.007 0.000 0.954 200 Q CB 0.493 29.228 28.738 -0.006 0.000 1.105 200 Q HN 0.667 nan 8.270 nan 0.000 0.558 201 N N 0.650 119.346 118.700 -0.007 0.000 2.404 201 N HA 0.485 5.225 4.740 -0.000 0.000 0.297 201 N C -1.062 174.443 175.510 -0.009 0.000 1.163 201 N CA -0.529 52.514 53.050 -0.010 0.000 0.864 201 N CB 1.907 40.399 38.487 0.008 0.000 1.247 201 N HN -0.057 nan 8.380 nan 0.000 0.510 202 I N 2.035 122.583 120.570 -0.037 0.000 2.330 202 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 202 I C -0.728 175.389 176.117 -0.000 0.000 1.001 202 I CA -0.388 60.873 61.300 -0.065 0.000 1.193 202 I CB 0.810 38.673 38.000 -0.229 0.000 1.345 202 I HN 0.305 nan 8.210 nan 0.000 0.461 203 I N 8.330 128.975 120.570 0.126 0.000 2.411 203 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 203 I C -2.116 174.189 176.117 0.313 0.000 1.012 203 I CA -1.816 59.591 61.300 0.179 0.000 1.119 203 I CB 1.734 39.807 38.000 0.122 0.000 1.261 203 I HN 0.271 nan 8.210 nan 0.000 0.448 204 P HA -0.143 nan 4.420 nan 0.000 0.277 204 P C -0.589 176.756 177.300 0.076 0.000 1.276 204 P CA 0.166 63.414 63.100 0.246 0.000 0.870 204 P CB 0.365 32.174 31.700 0.183 0.000 0.921 205 S N -0.728 114.943 115.700 -0.049 0.000 2.277 205 S HA 0.224 4.694 4.470 -0.000 0.000 0.230 205 S C -1.004 173.546 174.600 -0.084 0.000 0.893 205 S CA -0.611 57.557 58.200 -0.052 0.000 1.044 205 S CB -0.669 62.495 63.200 -0.060 0.000 1.252 205 S HN 0.317 nan 8.310 nan 0.000 0.393 206 S N 3.275 118.938 115.700 -0.062 0.000 2.715 206 S HA 0.295 4.764 4.470 -0.000 0.000 0.318 206 S C 0.438 174.994 174.600 -0.074 0.000 1.242 206 S CA 0.471 58.632 58.200 -0.064 0.000 1.044 206 S CB 0.676 63.848 63.200 -0.047 0.000 0.760 206 S HN 0.875 nan 8.310 nan 0.000 0.501 207 T N 0.575 115.083 114.554 -0.076 0.000 2.838 207 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 207 T C -0.191 174.474 174.700 -0.057 0.000 1.113 207 T CA -0.342 61.714 62.100 -0.073 0.000 1.008 207 T CB 1.522 70.344 68.868 -0.076 0.000 1.259 207 T HN 0.727 nan 8.240 nan 0.000 0.520 208 G N 0.873 109.643 108.800 -0.051 0.000 3.428 208 G HA2 0.580 4.539 3.960 -0.000 0.000 0.344 208 G HA3 0.580 4.539 3.960 -0.000 0.000 0.344 208 G C 0.611 175.486 174.900 -0.042 0.000 1.256 208 G CA 0.185 45.259 45.100 -0.043 0.000 1.209 208 G HN 0.875 nan 8.290 nan 0.000 0.470 209 A N 2.026 124.820 122.820 -0.044 0.000 1.901 209 A HA 0.518 4.838 4.320 -0.000 0.000 0.210 209 A C 2.563 180.122 177.584 -0.042 0.000 1.208 209 A CA 1.505 53.516 52.037 -0.044 0.000 0.644 209 A CB -0.353 18.621 19.000 -0.043 0.000 0.863 209 A HN 0.971 nan 8.150 nan 0.000 0.454 210 A N 0.278 123.074 122.820 -0.039 0.000 2.019 210 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 210 A C 1.890 179.451 177.584 -0.039 0.000 1.164 210 A CA 1.507 53.521 52.037 -0.038 0.000 0.644 210 A CB -0.369 18.611 19.000 -0.033 0.000 0.805 210 A HN 0.359 nan 8.150 nan 0.000 0.449 211 K N -0.240 120.138 120.400 -0.037 0.000 2.471 211 K HA -0.207 4.112 4.320 -0.000 0.000 0.225 211 K C 2.116 178.693 176.600 -0.038 0.000 0.720 211 K CA 1.257 57.524 56.287 -0.034 0.000 0.918 211 K CB -1.311 31.171 32.500 -0.030 0.000 0.405 211 K HN 0.379 nan 8.250 nan 0.000 0.961 212 A N 0.935 123.735 122.820 -0.034 0.000 1.948 212 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 212 A C 2.621 180.175 177.584 -0.051 0.000 1.177 212 A CA 2.374 54.390 52.037 -0.035 0.000 0.636 212 A CB -0.835 18.155 19.000 -0.016 0.000 0.815 212 A HN 0.240 nan 8.150 nan 0.000 0.449 213 V N -0.248 119.635 119.914 -0.051 0.000 2.237 213 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 213 V C 2.868 178.918 176.094 -0.074 0.000 1.046 213 V CA 2.084 64.347 62.300 -0.062 0.000 1.007 213 V CB -1.645 30.144 31.823 -0.057 0.000 0.638 213 V HN 0.606 nan 8.190 nan 0.000 0.445 214 G N -0.240 108.520 108.800 -0.067 0.000 2.545 214 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 214 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 214 G C 1.481 176.337 174.900 -0.073 0.000 1.218 214 G CA 1.002 46.061 45.100 -0.068 0.000 0.787 214 G HN 0.402 nan 8.290 nan 0.000 0.571 215 K N 0.632 120.991 120.400 -0.069 0.000 2.591 215 K HA 0.220 4.540 4.320 -0.000 0.000 0.197 215 K C 1.234 177.770 176.600 -0.107 0.000 1.026 215 K CA 0.147 56.387 56.287 -0.080 0.000 1.127 215 K CB 0.102 32.562 32.500 -0.067 0.000 0.871 215 K HN 0.286 nan 8.250 nan 0.000 0.507 216 V N -0.160 119.692 119.914 -0.103 0.000 3.102 216 V HA 0.241 4.360 4.120 -0.000 0.000 0.225 216 V C 0.581 176.611 176.094 -0.107 0.000 1.301 216 V CA -0.007 62.222 62.300 -0.118 0.000 1.308 216 V CB 0.428 32.197 31.823 -0.091 0.000 1.129 216 V HN 0.272 nan 8.190 nan 0.000 0.502 217 I N 3.158 123.668 120.570 -0.099 0.000 2.779 217 I HA 0.383 4.552 4.170 -0.000 0.000 0.294 217 I C -1.024 175.022 176.117 -0.119 0.000 1.241 217 I CA -1.968 59.268 61.300 -0.107 0.000 1.069 217 I CB 1.378 39.311 38.000 -0.111 0.000 1.772 217 I HN 0.175 nan 8.210 nan 0.000 0.582 218 P HA -0.310 nan 4.420 nan 0.000 0.222 218 P C 1.003 178.253 177.300 -0.083 0.000 1.159 218 P CA 1.813 64.865 63.100 -0.081 0.000 0.920 218 P CB 0.057 31.718 31.700 -0.064 0.000 0.793 219 E N -1.127 119.019 120.200 -0.091 0.000 2.301 219 E HA -0.185 4.165 4.350 -0.000 0.000 0.202 219 E C 1.795 178.323 176.600 -0.121 0.000 1.017 219 E CA 0.971 57.319 56.400 -0.087 0.000 0.831 219 E CB -0.235 29.407 29.700 -0.096 0.000 0.742 219 E HN 0.311 nan 8.360 nan 0.000 0.491 220 L N 0.121 121.249 121.223 -0.158 0.000 2.286 220 L HA 0.014 4.353 4.340 -0.000 0.000 0.203 220 L C 1.069 177.894 176.870 -0.076 0.000 1.068 220 L CA 0.393 55.155 54.840 -0.130 0.000 0.811 220 L CB -1.432 40.532 42.059 -0.158 0.000 0.989 220 L HN 0.041 nan 8.230 nan 0.000 0.467 221 D N 2.111 122.467 120.400 -0.073 0.000 7.704 221 D HA -0.041 4.599 4.640 -0.000 0.000 0.173 221 D C 1.188 177.464 176.300 -0.039 0.000 1.279 221 D CA 1.309 55.277 54.000 -0.053 0.000 0.871 221 D CB -0.621 40.150 40.800 -0.049 0.000 1.624 221 D HN 0.634 nan 8.370 nan 0.000 0.916 222 G N 2.592 111.371 108.800 -0.035 0.000 2.672 222 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.197 222 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.197 222 G C 0.872 175.763 174.900 -0.015 0.000 0.995 222 G CA 0.187 45.273 45.100 -0.023 0.000 0.754 222 G HN 0.446 nan 8.290 nan 0.000 0.505 223 K N 0.224 120.614 120.400 -0.016 0.000 2.358 223 K HA 0.540 4.860 4.320 -0.000 0.000 0.200 223 K C 0.543 177.142 176.600 -0.002 0.000 1.030 223 K CA -0.180 56.107 56.287 -0.000 0.000 1.097 223 K CB 1.046 33.555 32.500 0.015 0.000 0.862 223 K HN 0.444 nan 8.250 nan 0.000 0.534 224 L N 0.254 121.468 121.223 -0.015 0.000 2.370 224 L HA 0.470 4.809 4.340 -0.000 0.000 0.266 224 L C -0.688 176.170 176.870 -0.020 0.000 1.002 224 L CA -0.354 54.477 54.840 -0.015 0.000 0.818 224 L CB 2.537 44.581 42.059 -0.025 0.000 1.325 224 L HN 0.040 nan 8.230 nan 0.000 0.418 225 T N 0.917 115.459 114.554 -0.020 0.000 2.618 225 T HA 0.910 5.260 4.350 -0.000 0.000 0.293 225 T C -0.865 173.815 174.700 -0.035 0.000 1.093 225 T CA 0.023 62.107 62.100 -0.027 0.000 1.061 225 T CB 1.925 70.780 68.868 -0.022 0.000 1.498 225 T HN 0.954 nan 8.240 nan 0.000 0.494 226 G N 0.360 109.133 108.800 -0.045 0.000 2.320 226 G HA2 0.508 4.467 3.960 -0.000 0.000 0.297 226 G HA3 0.508 4.467 3.960 -0.000 0.000 0.297 226 G C -1.575 173.274 174.900 -0.084 0.000 1.344 226 G CA -0.020 45.044 45.100 -0.061 0.000 0.851 226 G HN 1.022 nan 8.290 nan 0.000 0.567 227 M N -1.590 117.938 119.600 -0.121 0.000 3.372 227 M HA 1.012 5.492 4.480 -0.000 0.000 0.292 227 M C -0.294 175.867 176.300 -0.231 0.000 1.391 227 M CA -0.529 54.665 55.300 -0.176 0.000 0.786 227 M CB 1.056 33.535 32.600 -0.202 0.000 1.798 227 M HN 2.332 nan 8.290 nan 0.000 0.442 228 A N -0.429 122.184 122.820 -0.345 0.000 2.610 228 A HA 0.899 5.219 4.320 -0.000 0.000 0.291 228 A C -2.127 175.178 177.584 -0.465 0.000 1.086 228 A CA -0.732 51.120 52.037 -0.310 0.000 0.677 228 A CB 1.140 20.062 19.000 -0.129 0.000 1.278 228 A HN 0.808 nan 8.150 nan 0.000 0.414 229 F N 0.696 120.670 119.950 0.040 0.000 2.574 229 F HA 0.560 5.087 4.527 -0.000 0.000 0.313 229 F C 0.415 176.254 175.800 0.066 0.000 1.130 229 F CA -0.699 57.325 58.000 0.040 0.000 0.936 229 F CB 2.297 41.315 39.000 0.030 0.000 1.219 229 F HN 0.617 nan 8.300 nan 0.000 0.445 230 R N 2.450 123.113 120.500 0.271 0.000 2.338 230 R HA 0.788 5.128 4.340 -0.000 0.000 0.317 230 R C -1.203 175.179 176.300 0.137 0.000 0.968 230 R CA -0.774 55.438 56.100 0.186 0.000 0.849 230 R CB 1.519 31.914 30.300 0.159 0.000 1.128 230 R HN 0.460 nan 8.270 nan 0.000 0.448 231 V N 0.369 120.338 119.914 0.093 0.000 2.919 231 V HA 0.376 4.496 4.120 -0.000 0.000 0.316 231 V C -1.973 174.136 176.094 0.024 0.000 1.077 231 V CA -2.650 59.679 62.300 0.047 0.000 0.977 231 V CB 1.776 33.627 31.823 0.047 0.000 1.039 231 V HN 0.371 nan 8.190 nan 0.000 0.441 232 P HA -0.179 nan 4.420 nan 0.000 0.210 232 P C 0.600 177.894 177.300 -0.010 0.000 1.151 232 P CA 2.014 65.113 63.100 -0.001 0.000 0.949 232 P CB -0.381 31.316 31.700 -0.005 0.000 0.786 233 T N 1.595 116.143 114.554 -0.010 0.000 2.076 233 T HA -0.121 4.228 4.350 -0.000 0.000 0.264 233 T C -1.512 173.158 174.700 -0.050 0.000 1.051 233 T CA 0.399 62.485 62.100 -0.023 0.000 2.020 233 T CB -0.436 68.430 68.868 -0.003 0.000 1.024 233 T HN 0.300 nan 8.240 nan 0.000 0.392 234 P HA -0.032 nan 4.420 nan 0.000 0.221 234 P C 0.744 177.974 177.300 -0.118 0.000 1.150 234 P CA 1.185 64.235 63.100 -0.084 0.000 0.800 234 P CB 0.366 32.015 31.700 -0.085 0.000 0.787 235 D N -2.060 118.271 120.400 -0.115 0.000 2.530 235 D HA 0.113 4.753 4.640 -0.000 0.000 0.253 235 D C 0.852 177.099 176.300 -0.088 0.000 1.338 235 D CA -0.021 53.904 54.000 -0.125 0.000 0.806 235 D CB 0.581 41.288 40.800 -0.155 0.000 1.160 235 D HN -0.169 nan 8.370 nan 0.000 0.514 236 V N -0.400 119.470 119.914 -0.074 0.000 6.997 236 V HA 0.628 4.747 4.120 -0.000 0.000 0.226 236 V C -0.073 175.936 176.094 -0.141 0.000 1.640 236 V CA -0.033 62.261 62.300 -0.011 0.000 0.738 236 V CB 0.903 32.800 31.823 0.123 0.000 1.794 236 V HN 0.153 nan 8.190 nan 0.000 0.334 237 S N -0.787 114.896 115.700 -0.030 0.000 2.870 237 S HA -0.067 4.403 4.470 -0.000 0.000 0.646 237 S C -1.356 173.265 174.600 0.034 0.000 0.641 237 S CA -0.178 57.871 58.200 -0.252 0.000 1.546 237 S CB -0.551 62.122 63.200 -0.879 0.000 1.087 237 S HN 0.735 nan 8.310 nan 0.000 0.684 238 V N 6.170 126.130 119.914 0.077 0.000 2.427 238 V HA 0.783 4.903 4.120 -0.000 0.000 0.286 238 V C 0.340 176.448 176.094 0.023 0.000 1.034 238 V CA 0.179 62.429 62.300 -0.083 0.000 0.893 238 V CB 1.689 33.216 31.823 -0.493 0.000 0.982 238 V HN 1.181 nan 8.190 nan 0.000 0.452 239 V N 6.375 126.302 119.914 0.020 0.000 2.394 239 V HA 0.576 4.696 4.120 -0.000 0.000 0.282 239 V C -0.512 175.531 176.094 -0.085 0.000 1.031 239 V CA -0.285 62.034 62.300 0.030 0.000 0.881 239 V CB 1.649 33.490 31.823 0.030 0.000 0.982 239 V HN 0.930 nan 8.190 nan 0.000 0.451 240 D N 5.467 125.831 120.400 -0.060 0.000 2.344 240 D HA 0.516 5.155 4.640 -0.000 0.000 0.239 240 D C -1.264 174.997 176.300 -0.064 0.000 1.064 240 D CA -0.242 53.707 54.000 -0.085 0.000 0.829 240 D CB 1.789 42.543 40.800 -0.077 0.000 1.129 240 D HN 0.591 nan 8.370 nan 0.000 0.506 241 L N 2.877 124.060 121.223 -0.067 0.000 2.431 241 L HA 0.514 4.853 4.340 -0.000 0.000 0.266 241 L C -1.004 175.808 176.870 -0.097 0.000 0.978 241 L CA -0.262 54.541 54.840 -0.061 0.000 0.822 241 L CB 2.251 44.290 42.059 -0.032 0.000 1.310 241 L HN 0.236 nan 8.230 nan 0.000 0.409 242 T N 4.261 118.732 114.554 -0.137 0.000 2.823 242 T HA 0.810 5.160 4.350 -0.000 0.000 0.279 242 T C -0.862 173.695 174.700 -0.238 0.000 0.998 242 T CA -0.345 61.596 62.100 -0.266 0.000 0.994 242 T CB 1.463 70.147 68.868 -0.307 0.000 0.960 242 T HN 0.650 nan 8.240 nan 0.000 0.448 243 V N 1.187 120.907 119.914 -0.323 0.000 2.971 243 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 243 V C -0.570 175.471 176.094 -0.089 0.000 1.130 243 V CA -1.536 60.684 62.300 -0.132 0.000 0.964 243 V CB 1.979 33.775 31.823 -0.046 0.000 1.029 243 V HN 0.888 nan 8.190 nan 0.000 0.427 244 R N 2.676 123.256 120.500 0.134 0.000 2.254 244 R HA 0.626 4.966 4.340 -0.000 0.000 0.318 244 R C -0.420 175.967 176.300 0.144 0.000 1.031 244 R CA -0.618 55.650 56.100 0.279 0.000 0.905 244 R CB 1.386 31.861 30.300 0.293 0.000 1.050 244 R HN 0.936 nan 8.270 nan 0.000 0.456 245 L N 2.972 124.269 121.223 0.123 0.000 2.051 245 L HA 0.203 4.542 4.340 -0.000 0.000 0.202 245 L C 1.469 178.405 176.870 0.110 0.000 1.097 245 L CA 1.584 56.485 54.840 0.101 0.000 0.762 245 L CB -0.335 41.765 42.059 0.069 0.000 0.913 245 L HN 1.075 nan 8.230 nan 0.000 0.447 246 G N -0.929 107.931 108.800 0.100 0.000 3.736 246 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.196 246 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.196 246 G C 0.062 175.011 174.900 0.081 0.000 1.811 246 G CA -0.539 44.608 45.100 0.079 0.000 1.175 246 G HN 0.139 nan 8.290 nan 0.000 0.429 247 K N 2.163 122.638 120.400 0.124 0.000 2.281 247 K HA 0.520 4.840 4.320 -0.000 0.000 0.272 247 K C -0.256 176.449 176.600 0.176 0.000 1.048 247 K CA -0.311 56.061 56.287 0.142 0.000 0.898 247 K CB 1.764 34.346 32.500 0.137 0.000 1.128 247 K HN 0.427 nan 8.250 nan 0.000 0.460 248 E N 1.339 121.605 120.200 0.111 0.000 2.438 248 E HA 0.056 4.406 4.350 -0.000 0.000 0.261 248 E C 0.071 176.736 176.600 0.108 0.000 1.103 248 E CA 0.122 56.572 56.400 0.084 0.000 0.959 248 E CB 0.440 30.176 29.700 0.061 0.000 0.958 248 E HN 0.762 nan 8.360 nan 0.000 0.447 249 C N -0.640 118.684 119.300 0.041 0.000 3.241 249 C HA 0.687 5.147 4.460 -0.000 0.000 0.354 249 C C -1.243 173.718 174.990 -0.049 0.000 1.462 249 C CA -0.551 58.476 59.018 0.015 0.000 1.169 249 C CB 0.731 28.423 27.740 -0.080 0.000 1.618 249 C HN 0.741 nan 8.230 nan 0.000 0.429 250 S N -0.797 114.858 115.700 -0.075 0.000 2.614 250 S HA 0.487 4.957 4.470 -0.000 0.000 0.288 250 S C 0.006 174.579 174.600 -0.044 0.000 1.137 250 S CA 0.154 58.342 58.200 -0.019 0.000 0.992 250 S CB 1.162 64.374 63.200 0.021 0.000 1.026 250 S HN 2.120 nan 8.310 nan 0.000 0.486 251 Y N 3.243 123.502 120.300 -0.069 0.000 2.264 251 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 251 Y C 1.699 177.595 175.900 -0.007 0.000 1.204 251 Y CA 2.475 60.546 58.100 -0.049 0.000 1.228 251 Y CB -0.268 38.196 38.460 0.007 0.000 0.971 251 Y HN 0.959 nan 8.280 nan 0.000 0.538 252 D N 0.473 120.802 120.400 -0.119 0.000 2.605 252 D HA -0.331 4.309 4.640 -0.000 0.000 0.219 252 D C 1.519 177.668 176.300 -0.252 0.000 1.132 252 D CA 2.496 56.389 54.000 -0.177 0.000 0.968 252 D CB -0.470 40.301 40.800 -0.047 0.000 1.330 252 D HN 0.530 nan 8.370 nan 0.000 0.512 253 D N -0.303 120.022 120.400 -0.125 0.000 2.191 253 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 253 D C 2.023 178.245 176.300 -0.129 0.000 1.003 253 D CA 0.681 54.662 54.000 -0.031 0.000 0.867 253 D CB -0.167 40.779 40.800 0.243 0.000 0.926 253 D HN 0.267 nan 8.370 nan 0.000 0.450 254 I N 0.995 121.365 120.570 -0.334 0.000 2.290 254 I HA -0.308 3.861 4.170 -0.000 0.000 0.253 254 I C 1.986 177.842 176.117 -0.436 0.000 1.112 254 I CA 1.446 62.533 61.300 -0.354 0.000 1.377 254 I CB -0.663 37.176 38.000 -0.268 0.000 1.060 254 I HN 0.179 nan 8.210 nan 0.000 0.428 255 K N 0.696 120.853 120.400 -0.405 0.000 1.965 255 K HA -0.056 4.264 4.320 -0.000 0.000 0.214 255 K C 2.178 178.611 176.600 -0.278 0.000 1.042 255 K CA 1.491 57.622 56.287 -0.260 0.000 0.950 255 K CB -0.621 31.797 32.500 -0.136 0.000 0.733 255 K HN 0.256 nan 8.250 nan 0.000 0.441 256 A N 1.875 124.573 122.820 -0.202 0.000 1.908 256 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 256 A C 2.471 179.943 177.584 -0.187 0.000 1.181 256 A CA 2.313 54.236 52.037 -0.190 0.000 0.627 256 A CB -0.822 18.118 19.000 -0.100 0.000 0.818 256 A HN 0.410 nan 8.150 nan 0.000 0.445 257 A N -0.890 121.856 122.820 -0.123 0.000 1.873 257 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 257 A C 2.227 179.708 177.584 -0.172 0.000 1.193 257 A CA 2.327 54.312 52.037 -0.086 0.000 0.629 257 A CB -0.534 18.525 19.000 0.098 0.000 0.826 257 A HN 0.502 nan 8.150 nan 0.000 0.447 258 M N -1.239 118.180 119.600 -0.303 0.000 2.229 258 M HA -0.068 4.411 4.480 -0.000 0.000 0.264 258 M C 2.077 178.189 176.300 -0.314 0.000 1.063 258 M CA 1.700 56.804 55.300 -0.326 0.000 1.114 258 M CB -0.111 32.166 32.600 -0.540 0.000 1.387 258 M HN 0.456 nan 8.290 nan 0.000 0.420 259 K N -1.000 119.105 120.400 -0.492 0.000 2.031 259 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 259 K C 1.709 178.162 176.600 -0.246 0.000 1.049 259 K CA 1.553 57.505 56.287 -0.559 0.000 0.939 259 K CB -0.117 31.941 32.500 -0.736 0.000 0.717 259 K HN 0.177 nan 8.250 nan 0.000 0.438 260 T N 0.781 115.222 114.554 -0.188 0.000 2.869 260 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 260 T C 1.440 176.097 174.700 -0.072 0.000 1.082 260 T CA 1.169 63.204 62.100 -0.109 0.000 1.123 260 T CB -0.151 68.659 68.868 -0.096 0.000 0.856 260 T HN 0.391 nan 8.240 nan 0.000 0.499 261 A N 1.184 123.956 122.820 -0.080 0.000 1.849 261 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 261 A C 2.457 180.047 177.584 0.010 0.000 1.269 261 A CA 1.557 53.575 52.037 -0.032 0.000 0.605 261 A CB -1.422 17.560 19.000 -0.030 0.000 0.937 261 A HN 0.473 nan 8.150 nan 0.000 0.461 262 S N 0.635 116.348 115.700 0.022 0.000 2.465 262 S HA -0.361 4.109 4.470 -0.000 0.000 0.263 262 S C 1.676 176.310 174.600 0.056 0.000 1.135 262 S CA 2.469 60.714 58.200 0.074 0.000 1.118 262 S CB -0.682 62.577 63.200 0.099 0.000 0.994 262 S HN 0.681 nan 8.310 nan 0.000 0.455 263 E N 1.125 121.336 120.200 0.018 0.000 2.034 263 E HA 0.205 4.554 4.350 -0.000 0.000 0.192 263 E C 2.398 179.011 176.600 0.021 0.000 0.963 263 E CA 0.604 57.016 56.400 0.020 0.000 0.831 263 E CB -1.602 28.101 29.700 0.005 0.000 0.801 263 E HN 0.528 nan 8.360 nan 0.000 0.463 264 G N 3.145 111.947 108.800 0.003 0.000 3.449 264 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.212 264 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.212 264 G C -0.798 174.114 174.900 0.020 0.000 1.072 264 G CA 1.941 47.042 45.100 0.002 0.000 0.753 264 G HN 0.343 nan 8.290 nan 0.000 1.155 265 P HA 0.191 nan 4.420 nan 0.000 0.236 265 P C 1.532 178.864 177.300 0.053 0.000 1.174 265 P CA 0.297 63.412 63.100 0.024 0.000 0.840 265 P CB 0.282 31.981 31.700 -0.003 0.000 0.947 266 L N 0.001 121.262 121.223 0.063 0.000 2.645 266 L HA 0.171 4.510 4.340 -0.000 0.000 0.234 266 L C 1.899 178.913 176.870 0.241 0.000 1.165 266 L CA 0.272 55.184 54.840 0.119 0.000 0.944 266 L CB -1.146 40.954 42.059 0.069 0.000 1.149 266 L HN -0.116 nan 8.230 nan 0.000 0.446 267 Q N -0.052 119.860 119.800 0.187 0.000 2.544 267 Q HA -0.331 4.009 4.340 -0.000 0.000 0.561 267 Q C 1.726 177.813 176.000 0.145 0.000 0.573 267 Q CA 2.512 58.406 55.803 0.152 0.000 0.983 267 Q CB -0.792 28.031 28.738 0.142 0.000 1.933 267 Q HN 0.470 nan 8.270 nan 0.000 1.048 268 G N -1.343 107.468 108.800 0.019 0.000 2.601 268 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.214 268 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.214 268 G C 0.671 175.334 174.900 -0.396 0.000 1.132 268 G CA 1.147 46.112 45.100 -0.225 0.000 0.761 268 G HN 0.360 nan 8.290 nan 0.000 0.550 269 F N -0.638 119.321 119.950 0.015 0.000 2.208 269 F HA 0.364 4.891 4.527 -0.000 0.000 0.282 269 F C 1.340 177.162 175.800 0.037 0.000 1.071 269 F CA -0.245 57.764 58.000 0.016 0.000 1.228 269 F CB -0.312 38.691 39.000 0.005 0.000 1.088 269 F HN -0.067 nan 8.300 nan 0.000 0.512 270 L N 0.304 121.677 121.223 0.249 0.000 2.371 270 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 270 L C 0.941 177.915 176.870 0.172 0.000 1.124 270 L CA 0.017 54.968 54.840 0.184 0.000 0.816 270 L CB 1.440 43.597 42.059 0.164 0.000 1.129 270 L HN 0.354 nan 8.230 nan 0.000 0.448 271 G N 2.318 111.233 108.800 0.192 0.000 2.881 271 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.198 271 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.198 271 G C -0.252 174.853 174.900 0.341 0.000 1.081 271 G CA 0.150 45.379 45.100 0.215 0.000 0.787 271 G HN 0.697 nan 8.290 nan 0.000 0.622 272 Y N 0.729 121.165 120.300 0.226 0.000 2.538 272 Y HA -0.125 4.425 4.550 -0.000 0.000 0.028 272 Y C -0.155 175.885 175.900 0.233 0.000 1.731 272 Y CA 0.551 58.826 58.100 0.291 0.000 1.396 272 Y CB -0.693 37.924 38.460 0.262 0.000 2.043 272 Y HN 0.564 nan 8.280 nan 0.000 0.259 273 T N 3.406 117.712 114.554 -0.413 0.000 2.865 273 T HA 0.727 5.077 4.350 -0.000 0.000 0.294 273 T C -0.041 174.297 174.700 -0.604 0.000 1.119 273 T CA 0.193 62.077 62.100 -0.361 0.000 1.007 273 T CB 2.067 70.916 68.868 -0.032 0.000 1.225 273 T HN 0.735 nan 8.240 nan 0.000 0.515 274 E N 0.009 120.039 120.200 -0.284 0.000 2.653 274 E HA 0.116 4.466 4.350 -0.000 0.000 0.218 274 E C -0.548 176.036 176.600 -0.026 0.000 0.911 274 E CA -0.266 56.060 56.400 -0.122 0.000 1.355 274 E CB 0.570 30.265 29.700 -0.009 0.000 1.314 274 E HN 0.677 nan 8.360 nan 0.000 0.686 275 D N 3.325 123.708 120.400 -0.027 0.000 2.631 275 D HA -0.049 4.591 4.640 -0.000 0.000 0.227 275 D C 0.518 176.810 176.300 -0.012 0.000 1.146 275 D CA -0.052 53.944 54.000 -0.007 0.000 1.009 275 D CB 0.030 40.829 40.800 -0.001 0.000 1.057 275 D HN 0.110 nan 8.370 nan 0.000 0.509 276 D N 1.374 121.776 120.400 0.003 0.000 2.249 276 D HA -0.378 4.261 4.640 -0.000 0.000 0.575 276 D C 1.809 178.114 176.300 0.008 0.000 1.095 276 D CA 2.305 56.319 54.000 0.023 0.000 1.433 276 D CB -0.912 39.904 40.800 0.027 0.000 1.676 276 D HN 0.348 nan 8.370 nan 0.000 0.486 277 V N -1.351 118.569 119.914 0.011 0.000 1.132 277 V HA -0.460 3.659 4.120 -0.000 0.000 0.108 277 V C 2.010 178.072 176.094 -0.053 0.000 0.966 277 V CA 4.461 66.755 62.300 -0.009 0.000 2.868 277 V CB -2.769 29.029 31.823 -0.042 0.000 0.572 277 V HN 1.956 nan 8.190 nan 0.000 0.315 278 V N -2.338 117.483 119.914 -0.156 0.000 3.868 278 V HA 0.097 4.216 4.120 -0.000 0.000 0.549 278 V C -0.018 175.846 176.094 -0.383 0.000 0.697 278 V CA 1.635 63.720 62.300 -0.358 0.000 2.118 278 V CB -1.788 29.835 31.823 -0.334 0.000 2.500 278 V HN 2.941 nan 8.190 nan 0.000 0.523 279 S N 0.192 115.529 115.700 -0.604 0.000 3.241 279 S HA 0.429 4.899 4.470 -0.000 0.000 0.305 279 S C 0.286 174.609 174.600 -0.460 0.000 1.234 279 S CA -0.050 57.884 58.200 -0.443 0.000 1.238 279 S CB 0.795 63.899 63.200 -0.160 0.000 1.504 279 S HN 1.905 nan 8.310 nan 0.000 0.508 280 S N 2.140 117.740 115.700 -0.167 0.000 2.776 280 S HA -0.031 4.439 4.470 -0.000 0.000 0.242 280 S C 0.726 175.237 174.600 -0.148 0.000 0.977 280 S CA 0.535 58.699 58.200 -0.060 0.000 0.985 280 S CB -1.011 62.177 63.200 -0.020 0.000 0.782 280 S HN 0.426 nan 8.310 nan 0.000 0.542 281 D N 2.011 122.203 120.400 -0.345 0.000 2.062 281 D HA -0.152 4.487 4.640 -0.000 0.000 0.249 281 D C 1.453 177.547 176.300 -0.343 0.000 1.114 281 D CA 1.016 54.742 54.000 -0.457 0.000 0.990 281 D CB -0.471 39.884 40.800 -0.743 0.000 1.442 281 D HN 0.330 nan 8.370 nan 0.000 0.533 282 F N 0.629 120.505 119.950 -0.124 0.000 1.919 282 F HA -0.291 4.235 4.527 -0.000 0.000 0.254 282 F C 1.231 177.066 175.800 0.058 0.000 1.013 282 F CA 0.558 58.541 58.000 -0.028 0.000 1.517 282 F CB -1.419 37.576 39.000 -0.009 0.000 0.954 282 F HN 0.154 nan 8.300 nan 0.000 0.446 283 I N 1.324 121.982 120.570 0.146 0.000 3.450 283 I HA -0.085 4.084 4.170 -0.000 0.000 0.336 283 I C 1.147 177.385 176.117 0.202 0.000 1.252 283 I CA 1.335 62.733 61.300 0.163 0.000 1.427 283 I CB -1.044 36.973 38.000 0.028 0.000 1.367 283 I HN 0.494 nan 8.210 nan 0.000 0.485 284 G N 5.312 114.271 108.800 0.265 0.000 2.684 284 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.229 284 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.229 284 G C -0.301 174.789 174.900 0.316 0.000 0.927 284 G CA 0.078 45.346 45.100 0.281 0.000 1.147 284 G HN 0.973 nan 8.290 nan 0.000 0.402 285 D N 1.945 122.587 120.400 0.404 0.000 3.491 285 D HA -0.055 4.585 4.640 -0.000 0.000 0.240 285 D C 0.222 176.604 176.300 0.137 0.000 1.487 285 D CA -0.484 53.668 54.000 0.252 0.000 0.936 285 D CB -0.845 40.176 40.800 0.368 0.000 1.451 285 D HN 0.497 nan 8.370 nan 0.000 0.678 286 N N 2.128 120.781 118.700 -0.079 0.000 2.276 286 N HA -0.051 4.689 4.740 -0.000 0.000 0.279 286 N C 0.545 175.986 175.510 -0.114 0.000 1.379 286 N CA 0.944 53.821 53.050 -0.289 0.000 0.886 286 N CB 0.788 39.060 38.487 -0.359 0.000 1.199 286 N HN 0.390 nan 8.380 nan 0.000 0.493 287 R N 0.608 121.074 120.500 -0.056 0.000 2.982 287 R HA 0.283 4.623 4.340 -0.000 0.000 0.096 287 R C 0.102 176.393 176.300 -0.015 0.000 0.536 287 R CA -0.003 56.076 56.100 -0.035 0.000 0.329 287 R CB 0.123 30.448 30.300 0.040 0.000 0.440 287 R HN 0.294 nan 8.270 nan 0.000 0.319 288 S N -1.682 114.051 115.700 0.055 0.000 2.323 288 S HA 0.234 4.703 4.470 -0.000 0.000 0.233 288 S C -1.336 173.327 174.600 0.105 0.000 0.898 288 S CA 0.550 58.814 58.200 0.107 0.000 1.321 288 S CB 0.125 63.424 63.200 0.164 0.000 0.921 288 S HN 0.478 nan 8.310 nan 0.000 0.398 289 S N 0.723 116.476 115.700 0.088 0.000 2.582 289 S HA 0.566 5.035 4.470 -0.000 0.000 0.287 289 S C -1.633 173.010 174.600 0.073 0.000 1.146 289 S CA -0.472 57.770 58.200 0.070 0.000 0.941 289 S CB 1.006 64.257 63.200 0.084 0.000 1.115 289 S HN 0.965 nan 8.310 nan 0.000 0.458 290 I N 4.505 125.092 120.570 0.029 0.000 2.410 290 I HA 0.668 4.838 4.170 -0.000 0.000 0.286 290 I C -0.886 175.330 176.117 0.165 0.000 1.009 290 I CA -0.794 60.534 61.300 0.047 0.000 1.111 290 I CB 0.779 38.663 38.000 -0.194 0.000 1.262 290 I HN 0.656 nan 8.210 nan 0.000 0.443 291 F N 7.467 127.500 119.950 0.138 0.000 2.529 291 F HA 0.217 4.744 4.527 -0.000 0.000 0.365 291 F C 0.455 176.339 175.800 0.140 0.000 1.102 291 F CA 0.248 58.346 58.000 0.163 0.000 1.271 291 F CB 0.617 39.770 39.000 0.254 0.000 1.120 291 F HN 0.642 nan 8.300 nan 0.000 0.579 292 D N 6.330 126.441 120.400 -0.481 0.000 2.460 292 D HA 0.192 4.832 4.640 -0.000 0.000 0.268 292 D C -0.774 175.202 176.300 -0.540 0.000 1.153 292 D CA -0.471 53.381 54.000 -0.246 0.000 0.929 292 D CB 0.767 41.670 40.800 0.171 0.000 1.015 292 D HN 0.700 nan 8.370 nan 0.000 0.502 293 A N 4.419 126.994 122.820 -0.409 0.000 2.770 293 A HA 0.184 4.504 4.320 -0.000 0.000 0.292 293 A C 1.194 178.844 177.584 0.111 0.000 1.604 293 A CA 0.516 52.573 52.037 0.034 0.000 1.271 293 A CB -0.549 18.660 19.000 0.348 0.000 1.075 293 A HN 0.771 nan 8.150 nan 0.000 0.573 294 K N -0.425 120.051 120.400 0.128 0.000 3.299 294 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 294 K C -0.070 176.536 176.600 0.011 0.000 1.048 294 K CA 0.510 56.864 56.287 0.110 0.000 0.907 294 K CB -1.533 31.025 32.500 0.096 0.000 1.836 294 K HN 1.398 nan 8.250 nan 0.000 0.694 295 A N 1.568 124.369 122.820 -0.031 0.000 2.644 295 A HA 0.679 4.999 4.320 -0.000 0.000 0.343 295 A C 1.043 178.560 177.584 -0.111 0.000 1.324 295 A CA 0.346 52.371 52.037 -0.020 0.000 0.846 295 A CB 0.591 19.661 19.000 0.118 0.000 1.128 295 A HN 1.315 nan 8.150 nan 0.000 0.484 296 G N 1.572 110.300 108.800 -0.120 0.000 2.132 296 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.228 296 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.228 296 G C 0.003 174.779 174.900 -0.208 0.000 1.000 296 G CA 0.191 45.198 45.100 -0.154 0.000 0.693 296 G HN 1.665 nan 8.290 nan 0.000 0.515 297 I N -2.501 117.923 120.570 -0.243 0.000 2.525 297 I HA 0.903 5.073 4.170 -0.000 0.000 0.301 297 I C -0.352 175.513 176.117 -0.420 0.000 0.992 297 I CA -1.477 59.581 61.300 -0.403 0.000 1.162 297 I CB 1.694 39.383 38.000 -0.519 0.000 1.332 297 I HN 0.157 nan 8.210 nan 0.000 0.458 298 Q N 4.013 123.537 119.800 -0.460 0.000 2.386 298 Q HA 0.515 4.854 4.340 -0.000 0.000 0.274 298 Q C -2.147 173.696 176.000 -0.262 0.000 1.011 298 Q CA -0.629 54.995 55.803 -0.297 0.000 0.867 298 Q CB 3.576 32.215 28.738 -0.164 0.000 1.409 298 Q HN 0.822 nan 8.270 nan 0.000 0.395 299 L N 1.356 122.497 121.223 -0.137 0.000 2.319 299 L HA 0.694 5.034 4.340 -0.000 0.000 0.267 299 L C -0.757 176.128 176.870 0.025 0.000 1.011 299 L CA -0.344 54.480 54.840 -0.025 0.000 0.818 299 L CB 2.139 44.236 42.059 0.064 0.000 1.316 299 L HN 0.832 nan 8.230 nan 0.000 0.432 300 S N 1.612 117.354 115.700 0.070 0.000 2.397 300 S HA 0.218 4.687 4.470 -0.000 0.000 0.190 300 S C 0.050 174.723 174.600 0.122 0.000 1.100 300 S CA -0.374 57.888 58.200 0.104 0.000 1.150 300 S CB 1.345 64.615 63.200 0.117 0.000 1.302 300 S HN 0.814 nan 8.310 nan 0.000 0.417 301 K N 1.574 122.021 120.400 0.078 0.000 4.606 301 K HA -0.325 3.995 4.320 -0.000 0.000 0.363 301 K C 0.898 177.534 176.600 0.060 0.000 0.635 301 K CA 2.862 59.187 56.287 0.063 0.000 1.549 301 K CB -1.651 30.883 32.500 0.056 0.000 1.342 301 K HN 1.365 nan 8.250 nan 0.000 0.548 302 T N -2.865 111.745 114.554 0.094 0.000 3.781 302 T HA 0.258 4.608 4.350 -0.000 0.000 0.313 302 T C -0.728 174.079 174.700 0.178 0.000 0.881 302 T CA -0.258 61.898 62.100 0.093 0.000 0.935 302 T CB -0.329 68.591 68.868 0.085 0.000 1.187 302 T HN 0.199 nan 8.240 nan 0.000 0.663 303 F N 1.450 121.399 119.950 -0.002 0.000 2.493 303 F HA 0.783 5.310 4.527 -0.000 0.000 0.329 303 F C -0.977 174.821 175.800 -0.004 0.000 1.126 303 F CA -0.603 57.397 58.000 0.000 0.000 0.937 303 F CB 1.860 40.860 39.000 0.001 0.000 1.146 303 F HN 0.081 nan 8.300 nan 0.000 0.442 304 V N 5.093 124.783 119.914 -0.374 0.000 3.232 304 V HA 0.506 4.626 4.120 -0.000 0.000 0.303 304 V C -1.609 174.284 176.094 -0.335 0.000 1.311 304 V CA -0.905 61.243 62.300 -0.252 0.000 1.061 304 V CB 2.774 34.531 31.823 -0.111 0.000 1.085 304 V HN 0.728 nan 8.190 nan 0.000 0.447 305 K N 2.351 122.621 120.400 -0.216 0.000 2.443 305 K HA 0.818 5.138 4.320 -0.000 0.000 0.252 305 K C -1.459 175.084 176.600 -0.095 0.000 0.933 305 K CA -0.494 55.687 56.287 -0.175 0.000 0.792 305 K CB 2.170 34.561 32.500 -0.182 0.000 1.185 305 K HN 0.719 nan 8.250 nan 0.000 0.425 306 V N 0.307 120.206 119.914 -0.024 0.000 2.919 306 V HA 0.776 4.896 4.120 -0.000 0.000 0.316 306 V C -1.070 174.982 176.094 -0.070 0.000 1.077 306 V CA -0.832 61.516 62.300 0.080 0.000 0.977 306 V CB 1.704 33.757 31.823 0.383 0.000 1.039 306 V HN 0.568 nan 8.190 nan 0.000 0.441 307 V N 2.046 121.840 119.914 -0.200 0.000 2.569 307 V HA 0.778 4.897 4.120 -0.000 0.000 0.301 307 V C -0.443 175.429 176.094 -0.370 0.000 1.044 307 V CA 0.282 62.383 62.300 -0.332 0.000 0.874 307 V CB 2.059 33.619 31.823 -0.438 0.000 1.002 307 V HN 1.170 nan 8.190 nan 0.000 0.424 308 S N 6.380 121.903 115.700 -0.295 0.000 2.594 308 S HA 0.656 5.126 4.470 -0.000 0.000 0.296 308 S C -1.469 173.028 174.600 -0.172 0.000 1.124 308 S CA -0.512 57.587 58.200 -0.169 0.000 1.011 308 S CB 1.087 64.302 63.200 0.026 0.000 1.016 308 S HN 0.722 nan 8.310 nan 0.000 0.485 309 W N 3.588 124.815 121.300 -0.122 0.000 2.438 309 W HA 0.594 5.254 4.660 -0.000 0.000 0.324 309 W C 0.111 176.615 176.519 -0.026 0.000 1.119 309 W CA -1.092 56.228 57.345 -0.042 0.000 1.221 309 W CB -0.325 29.078 29.460 -0.096 0.000 1.253 309 W HN 0.581 nan 8.180 nan 0.000 0.555 310 Y N 0.525 120.907 120.300 0.138 0.000 3.407 310 Y HA 0.189 4.739 4.550 -0.000 0.000 0.384 310 Y C 1.164 177.164 175.900 0.166 0.000 0.918 310 Y CA -0.130 58.045 58.100 0.126 0.000 1.557 310 Y CB -0.626 37.921 38.460 0.145 0.000 1.414 310 Y HN 0.383 nan 8.280 nan 0.000 0.595 311 D N -1.595 119.057 120.400 0.420 0.000 4.436 311 D HA -0.079 4.560 4.640 -0.000 0.000 0.102 311 D C 0.494 176.969 176.300 0.291 0.000 0.437 311 D CA 0.549 54.736 54.000 0.311 0.000 0.589 311 D CB -1.321 39.704 40.800 0.374 0.000 1.642 311 D HN 0.506 nan 8.370 nan 0.000 0.147 312 N N 1.252 120.109 118.700 0.261 0.000 1.524 312 N HA -0.400 4.340 4.740 -0.000 0.000 0.117 312 N C 1.308 176.968 175.510 0.250 0.000 0.436 312 N CA 2.636 55.840 53.050 0.257 0.000 0.787 312 N CB -0.912 37.592 38.487 0.028 0.000 0.665 312 N HN 0.528 nan 8.380 nan 0.000 1.384 313 E N 0.474 120.792 120.200 0.197 0.000 2.019 313 E HA -0.171 4.179 4.350 -0.000 0.000 0.208 313 E C 1.573 178.408 176.600 0.392 0.000 1.030 313 E CA 1.942 58.498 56.400 0.260 0.000 0.856 313 E CB -0.366 29.481 29.700 0.245 0.000 0.781 313 E HN 0.703 nan 8.360 nan 0.000 0.471 314 F N -0.370 119.690 119.950 0.183 0.000 2.735 314 F HA 0.566 5.092 4.527 -0.000 0.000 0.308 314 F C 1.084 176.928 175.800 0.073 0.000 1.112 314 F CA -0.345 57.698 58.000 0.072 0.000 1.235 314 F CB -0.468 38.472 39.000 -0.099 0.000 1.027 314 F HN -0.019 nan 8.300 nan 0.000 0.528 315 G N 1.053 110.058 108.800 0.341 0.000 2.414 315 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.215 315 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.215 315 G C 1.460 176.438 174.900 0.131 0.000 1.188 315 G CA 1.089 46.283 45.100 0.156 0.000 0.783 315 G HN 0.447 nan 8.290 nan 0.000 0.537 316 Y N 2.240 122.616 120.300 0.127 0.000 2.102 316 Y HA -0.272 4.277 4.550 -0.000 0.000 0.280 316 Y C 3.179 179.119 175.900 0.068 0.000 1.178 316 Y CA 2.032 60.198 58.100 0.109 0.000 1.146 316 Y CB -0.405 38.145 38.460 0.149 0.000 0.968 316 Y HN 0.242 nan 8.280 nan 0.000 0.504 317 S N -0.133 115.680 115.700 0.188 0.000 2.380 317 S HA -0.392 4.078 4.470 -0.000 0.000 0.229 317 S C 1.866 176.395 174.600 -0.118 0.000 1.050 317 S CA 1.770 60.010 58.200 0.067 0.000 1.100 317 S CB -0.662 62.639 63.200 0.169 0.000 0.984 317 S HN 0.498 nan 8.310 nan 0.000 0.434 318 Q N 1.101 120.783 119.800 -0.195 0.000 2.197 318 Q HA -0.083 4.257 4.340 -0.000 0.000 0.207 318 Q C 2.148 178.035 176.000 -0.189 0.000 0.984 318 Q CA 1.383 57.053 55.803 -0.222 0.000 0.869 318 Q CB -0.143 28.432 28.738 -0.272 0.000 0.906 318 Q HN 0.334 nan 8.270 nan 0.000 0.426 319 R N -0.669 119.705 120.500 -0.211 0.000 2.070 319 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 319 R C 2.301 178.456 176.300 -0.242 0.000 1.147 319 R CA 1.580 57.559 56.100 -0.201 0.000 0.924 319 R CB -1.564 28.588 30.300 -0.248 0.000 0.827 319 R HN 0.292 nan 8.270 nan 0.000 0.431 320 V N 2.250 121.938 119.914 -0.377 0.000 2.257 320 V HA -0.328 3.792 4.120 -0.000 0.000 0.257 320 V C 2.550 178.554 176.094 -0.150 0.000 1.077 320 V CA 2.027 64.182 62.300 -0.242 0.000 1.063 320 V CB -0.833 30.897 31.823 -0.155 0.000 0.664 320 V HN 0.155 nan 8.190 nan 0.000 0.450 321 I N 1.136 121.621 120.570 -0.142 0.000 2.151 321 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 321 I C 2.432 178.486 176.117 -0.105 0.000 1.080 321 I CA 2.126 63.357 61.300 -0.116 0.000 1.339 321 I CB -1.418 36.511 38.000 -0.118 0.000 1.039 321 I HN 0.535 nan 8.210 nan 0.000 0.409 322 D N 0.206 120.552 120.400 -0.091 0.000 2.120 322 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 322 D C 2.206 178.477 176.300 -0.049 0.000 0.972 322 D CA 0.612 54.592 54.000 -0.033 0.000 0.837 322 D CB -0.423 40.402 40.800 0.043 0.000 0.989 322 D HN 0.205 nan 8.370 nan 0.000 0.469 323 L N 1.994 123.160 121.223 -0.096 0.000 1.956 323 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 323 L C 2.160 178.937 176.870 -0.156 0.000 1.073 323 L CA 1.514 56.254 54.840 -0.166 0.000 0.762 323 L CB -1.320 40.636 42.059 -0.173 0.000 0.889 323 L HN -0.012 nan 8.230 nan 0.000 0.433 324 L N 0.018 121.158 121.223 -0.137 0.000 2.082 324 L HA -0.319 4.020 4.340 -0.000 0.000 0.223 324 L C 2.552 179.312 176.870 -0.183 0.000 1.086 324 L CA 2.489 57.243 54.840 -0.145 0.000 0.793 324 L CB -1.164 40.818 42.059 -0.128 0.000 0.896 324 L HN 0.528 nan 8.230 nan 0.000 0.441 325 K N -2.116 118.200 120.400 -0.141 0.000 1.979 325 K HA -0.164 4.156 4.320 -0.000 0.000 0.213 325 K C 1.910 178.444 176.600 -0.110 0.000 1.036 325 K CA 0.867 57.069 56.287 -0.142 0.000 0.954 325 K CB -0.748 31.696 32.500 -0.094 0.000 0.743 325 K HN 0.325 nan 8.250 nan 0.000 0.443 326 H N 1.251 120.241 119.070 -0.134 0.000 2.211 326 H HA -0.339 4.216 4.556 -0.000 0.000 0.256 326 H C 2.021 177.292 175.328 -0.096 0.000 1.157 326 H CA 2.845 58.827 56.048 -0.110 0.000 1.270 326 H CB -0.385 29.282 29.762 -0.158 0.000 1.531 326 H HN 0.214 nan 8.280 nan 0.000 0.580 327 M N -0.021 119.542 119.600 -0.062 0.000 2.147 327 M HA -0.318 4.162 4.480 -0.000 0.000 0.253 327 M C 2.644 178.962 176.300 0.029 0.000 1.075 327 M CA 2.523 57.808 55.300 -0.025 0.000 1.085 327 M CB -0.351 32.190 32.600 -0.098 0.000 1.305 327 M HN 0.306 nan 8.290 nan 0.000 0.409 328 Q N 0.197 119.928 119.800 -0.114 0.000 2.002 328 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 328 Q C 1.977 177.932 176.000 -0.075 0.000 0.988 328 Q CA 1.778 57.505 55.803 -0.126 0.000 0.843 328 Q CB -0.358 28.219 28.738 -0.268 0.000 0.908 328 Q HN 0.323 nan 8.270 nan 0.000 0.420 329 K N -0.082 120.241 120.400 -0.129 0.000 1.969 329 K HA -0.192 4.128 4.320 -0.000 0.000 0.223 329 K C 1.917 178.466 176.600 -0.085 0.000 1.048 329 K CA 1.971 58.190 56.287 -0.114 0.000 0.983 329 K CB -0.597 31.823 32.500 -0.132 0.000 0.738 329 K HN 0.131 nan 8.250 nan 0.000 0.446 330 V N 2.507 122.350 119.914 -0.117 0.000 2.232 330 V HA -0.387 3.733 4.120 -0.000 0.000 0.254 330 V C 2.188 178.287 176.094 0.009 0.000 1.058 330 V CA 2.578 64.851 62.300 -0.044 0.000 1.048 330 V CB -0.851 30.977 31.823 0.008 0.000 0.668 330 V HN 0.489 nan 8.190 nan 0.000 0.462 331 D N -0.144 120.302 120.400 0.077 0.000 2.228 331 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 331 D C 1.022 177.374 176.300 0.085 0.000 0.988 331 D CA 1.350 55.418 54.000 0.115 0.000 0.864 331 D CB 0.011 40.956 40.800 0.242 0.000 0.928 331 D HN 0.480 nan 8.370 nan 0.000 0.469 332 S N -0.612 115.126 115.700 0.064 0.000 2.449 332 S HA 0.629 5.098 4.470 -0.000 0.000 0.310 332 S C -0.259 174.348 174.600 0.013 0.000 1.096 332 S CA -0.715 57.514 58.200 0.048 0.000 1.095 332 S CB 2.281 65.519 63.200 0.063 0.000 1.007 332 S HN 0.265 nan 8.310 nan 0.000 0.474 333 A N 0.000 122.826 122.820 0.011 0.000 2.254 333 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 333 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 333 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486