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 1yj9_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.663 176.600 0.105 0.000 0.988 4 K CA 0.000 56.348 56.287 0.101 0.000 0.838 4 K CB 0.000 32.591 32.500 0.152 0.000 1.064 5 P HA 0.221 nan 4.420 nan 0.000 0.274 5 P C -0.121 177.237 177.300 0.097 0.000 1.237 5 P CA -0.354 62.782 63.100 0.061 0.000 0.793 5 P CB 0.685 32.396 31.700 0.018 0.000 0.977 6 A N 1.040 123.909 122.820 0.082 0.000 2.067 6 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 6 A C 2.026 179.639 177.584 0.048 0.000 1.156 6 A CA 1.327 53.428 52.037 0.106 0.000 0.683 6 A CB -1.317 17.729 19.000 0.077 0.000 0.808 6 A HN 0.613 nan 8.150 nan 0.000 0.455 7 S N 0.042 115.742 115.700 -0.000 0.000 2.419 7 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 7 S C 1.787 176.312 174.600 -0.126 0.000 1.019 7 S CA 1.757 59.930 58.200 -0.045 0.000 0.982 7 S CB -0.662 62.512 63.200 -0.043 0.000 0.789 7 S HN 0.560 nan 8.310 nan 0.000 0.490 8 M N -0.578 118.890 119.600 -0.220 0.000 2.492 8 M HA 0.142 4.622 4.480 -0.000 0.000 0.262 8 M C 0.649 176.429 176.300 -0.867 0.000 1.090 8 M CA 1.102 56.059 55.300 -0.571 0.000 1.110 8 M CB -0.119 32.012 32.600 -0.781 0.000 1.407 8 M HN 0.411 nan 8.290 nan 0.000 0.470 9 Y N -1.449 118.849 120.300 -0.002 0.000 2.666 9 Y HA 0.219 4.769 4.550 -0.000 0.000 0.260 9 Y C 1.865 177.769 175.900 0.006 0.000 1.089 9 Y CA -0.599 57.502 58.100 0.001 0.000 1.246 9 Y CB 0.049 38.514 38.460 0.009 0.000 1.353 9 Y HN 0.113 nan 8.280 nan 0.000 0.558 10 R N 0.098 120.654 120.500 0.093 0.000 2.235 10 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 10 R C -0.669 175.657 176.300 0.042 0.000 1.059 10 R CA 0.832 56.972 56.100 0.067 0.000 0.997 10 R CB -0.168 30.158 30.300 0.042 0.000 0.884 10 R HN 0.087 nan 8.270 nan 0.000 0.462 11 D N 1.336 121.751 120.400 0.025 0.000 2.253 11 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 11 D C 0.223 176.539 176.300 0.027 0.000 1.049 11 D CA -0.392 53.617 54.000 0.016 0.000 0.929 11 D CB 1.702 42.499 40.800 -0.005 0.000 1.176 11 D HN 0.088 nan 8.370 nan 0.000 0.437 12 I N 1.680 122.264 120.570 0.023 0.000 3.282 12 I HA 0.008 4.178 4.170 -0.000 0.000 0.335 12 I C 0.417 176.547 176.117 0.020 0.000 1.325 12 I CA -0.149 61.168 61.300 0.029 0.000 1.156 12 I CB -0.189 37.830 38.000 0.031 0.000 1.644 12 I HN 0.231 nan 8.210 nan 0.000 0.493 13 D N 0.428 120.835 120.400 0.012 0.000 2.338 13 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 13 D C 0.758 177.060 176.300 0.003 0.000 0.997 13 D CA 0.262 54.264 54.000 0.004 0.000 0.880 13 D CB 0.205 41.001 40.800 -0.007 0.000 0.980 13 D HN 0.141 nan 8.370 nan 0.000 0.509 14 K N 0.864 121.266 120.400 0.003 0.000 2.180 14 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 14 K C -2.232 174.379 176.600 0.018 0.000 1.014 14 K CA -1.380 54.904 56.287 -0.005 0.000 0.913 14 K CB 0.089 32.575 32.500 -0.023 0.000 1.008 14 K HN 0.021 nan 8.250 nan 0.000 0.490 15 P HA 0.022 nan 4.420 nan 0.000 0.272 15 P C -1.258 176.096 177.300 0.090 0.000 1.240 15 P CA -0.280 62.850 63.100 0.050 0.000 0.791 15 P CB 0.514 32.245 31.700 0.051 0.000 0.978 16 A N 1.467 124.348 122.820 0.102 0.000 2.454 16 A HA 0.187 4.507 4.320 -0.000 0.000 0.260 16 A C -0.993 176.722 177.584 0.219 0.000 1.106 16 A CA 0.313 52.428 52.037 0.132 0.000 0.780 16 A CB -0.815 18.240 19.000 0.092 0.000 1.044 16 A HN 0.525 nan 8.150 nan 0.000 0.498 17 Y N 3.267 123.603 120.300 0.060 0.000 2.686 17 Y HA 0.404 4.954 4.550 -0.000 0.000 0.331 17 Y C 1.052 176.997 175.900 0.076 0.000 0.996 17 Y CA -0.150 57.994 58.100 0.075 0.000 1.293 17 Y CB 1.209 39.712 38.460 0.072 0.000 1.092 17 Y HN 0.757 nan 8.280 nan 0.000 0.524 18 T N -0.505 114.041 114.554 -0.012 0.000 2.993 18 T HA 0.235 4.585 4.350 -0.000 0.000 0.260 18 T C 0.371 175.023 174.700 -0.080 0.000 0.939 18 T CA -0.328 61.741 62.100 -0.051 0.000 0.886 18 T CB 0.054 68.928 68.868 0.010 0.000 1.209 18 T HN 0.227 nan 8.240 nan 0.000 0.518 19 R N 2.990 123.469 120.500 -0.035 0.000 2.586 19 R HA 0.215 4.555 4.340 -0.000 0.000 0.346 19 R C 1.057 177.323 176.300 -0.057 0.000 1.044 19 R CA -0.064 56.048 56.100 0.019 0.000 1.004 19 R CB -0.374 30.082 30.300 0.260 0.000 0.968 19 R HN 0.514 nan 8.270 nan 0.000 0.438 20 R N 1.834 122.271 120.500 -0.104 0.000 2.237 20 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 20 R C 1.221 177.425 176.300 -0.160 0.000 1.080 20 R CA 0.873 56.902 56.100 -0.118 0.000 0.995 20 R CB 0.240 30.485 30.300 -0.091 0.000 0.875 20 R HN 0.612 nan 8.270 nan 0.000 0.462 21 E N -0.101 119.932 120.200 -0.279 0.000 2.472 21 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 21 E C 0.350 176.596 176.600 -0.591 0.000 1.046 21 E CA 1.054 57.167 56.400 -0.477 0.000 0.871 21 E CB -0.023 29.280 29.700 -0.661 0.000 0.806 21 E HN 0.543 nan 8.360 nan 0.000 0.533 22 Y N 0.119 120.389 120.300 -0.050 0.000 2.563 22 Y HA 0.414 4.964 4.550 -0.000 0.000 0.250 22 Y C 0.686 176.566 175.900 -0.033 0.000 1.126 22 Y CA -0.510 57.571 58.100 -0.031 0.000 1.231 22 Y CB 0.967 39.419 38.460 -0.014 0.000 1.288 22 Y HN -0.130 nan 8.280 nan 0.000 0.537 23 I N 0.921 121.508 120.570 0.029 0.000 2.569 23 I HA 0.480 4.650 4.170 -0.000 0.000 0.296 23 I C -0.285 175.826 176.117 -0.010 0.000 1.028 23 I CA -0.799 60.494 61.300 -0.012 0.000 1.082 23 I CB 2.368 40.248 38.000 -0.201 0.000 1.264 23 I HN -0.017 nan 8.210 nan 0.000 0.429 24 T N 0.147 114.718 114.554 0.028 0.000 2.906 24 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 24 T C 0.433 175.150 174.700 0.028 0.000 1.075 24 T CA -0.129 61.982 62.100 0.017 0.000 1.005 24 T CB 1.847 70.730 68.868 0.024 0.000 1.136 24 T HN 1.153 nan 8.240 nan 0.000 0.498 25 G N 1.301 110.111 108.800 0.016 0.000 2.160 25 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 25 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 25 G C 0.007 174.914 174.900 0.012 0.000 1.022 25 G CA 0.018 45.130 45.100 0.020 0.000 0.741 25 G HN 1.039 nan 8.290 nan 0.000 0.508 26 I N 1.262 121.830 120.570 -0.003 0.000 2.471 26 I HA 0.256 4.425 4.170 -0.000 0.000 0.286 26 I C -1.404 174.701 176.117 -0.020 0.000 1.079 26 I CA -1.858 59.430 61.300 -0.020 0.000 1.398 26 I CB 0.652 38.630 38.000 -0.038 0.000 1.403 26 I HN -0.071 nan 8.210 nan 0.000 0.530 27 P HA 0.139 nan 4.420 nan 0.000 0.271 27 P C 0.173 177.472 177.300 -0.001 0.000 1.216 27 P CA -0.293 62.804 63.100 -0.005 0.000 0.776 27 P CB 0.595 32.297 31.700 0.003 0.000 0.881 28 G N 1.499 110.323 108.800 0.040 0.000 2.432 28 G HA2 0.203 4.163 3.960 -0.000 0.000 0.239 28 G HA3 0.203 4.163 3.960 -0.000 0.000 0.239 28 G C 0.169 175.149 174.900 0.134 0.000 1.291 28 G CA -0.261 44.876 45.100 0.061 0.000 0.863 28 G HN 0.532 nan 8.290 nan 0.000 0.560 29 S N 0.994 116.779 115.700 0.141 0.000 2.544 29 S HA 0.029 4.499 4.470 -0.000 0.000 0.290 29 S C 1.502 176.242 174.600 0.233 0.000 1.276 29 S CA -0.154 58.215 58.200 0.281 0.000 1.075 29 S CB 0.393 63.698 63.200 0.175 0.000 0.849 29 S HN 0.588 nan 8.310 nan 0.000 0.494 30 K N 3.902 124.425 120.400 0.206 0.000 2.439 30 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 30 K C 0.250 176.835 176.600 -0.025 0.000 1.041 30 K CA 0.410 56.670 56.287 -0.044 0.000 0.970 30 K CB -0.198 32.119 32.500 -0.306 0.000 0.773 30 K HN 0.667 nan 8.250 nan 0.000 0.479 31 I N 1.791 122.372 120.570 0.018 0.000 2.664 31 I HA -0.135 4.035 4.170 -0.000 0.000 0.284 31 I C 1.492 177.625 176.117 0.028 0.000 1.154 31 I CA -0.311 60.983 61.300 -0.010 0.000 1.402 31 I CB 0.944 38.926 38.000 -0.030 0.000 1.395 31 I HN 0.158 nan 8.210 nan 0.000 0.545 32 A N 6.525 129.350 122.820 0.008 0.000 1.897 32 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 32 A C 0.752 178.372 177.584 0.059 0.000 1.181 32 A CA 1.193 53.249 52.037 0.031 0.000 0.620 32 A CB -0.044 18.967 19.000 0.018 0.000 0.821 32 A HN 0.850 nan 8.150 nan 0.000 0.443 33 Q N -4.003 115.828 119.800 0.052 0.000 2.545 33 Q HA 0.467 4.807 4.340 -0.000 0.000 0.273 33 Q C -0.700 175.336 176.000 0.060 0.000 0.975 33 Q CA -0.654 55.210 55.803 0.100 0.000 0.876 33 Q CB 0.548 29.336 28.738 0.083 0.000 1.472 33 Q HN 0.253 nan 8.270 nan 0.000 0.389 34 H N 0.608 119.673 119.070 -0.009 0.000 2.451 34 H HA 0.272 4.828 4.556 -0.000 0.000 0.294 34 H C -0.365 174.981 175.328 0.030 0.000 1.028 34 H CA 0.735 56.749 56.048 -0.057 0.000 1.349 34 H CB 0.763 30.449 29.762 -0.127 0.000 1.444 34 H HN 0.340 nan 8.280 nan 0.000 0.538 35 K N 1.062 121.572 120.400 0.183 0.000 2.265 35 K HA 0.418 4.738 4.320 -0.000 0.000 0.267 35 K C -0.760 175.913 176.600 0.123 0.000 0.994 35 K CA -0.206 56.173 56.287 0.153 0.000 0.860 35 K CB 2.123 34.708 32.500 0.142 0.000 1.099 35 K HN 0.042 nan 8.250 nan 0.000 0.448 36 M N 0.419 120.102 119.600 0.139 0.000 2.861 36 M HA 0.501 4.981 4.480 -0.000 0.000 0.294 36 M C 0.743 177.090 176.300 0.078 0.000 1.185 36 M CA -0.260 55.117 55.300 0.127 0.000 0.809 36 M CB 1.796 34.512 32.600 0.193 0.000 1.722 36 M HN 0.853 nan 8.290 nan 0.000 0.496 37 G N 0.805 109.586 108.800 -0.032 0.000 2.498 37 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.251 37 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.251 37 G C -0.627 174.106 174.900 -0.279 0.000 1.170 37 G CA -0.511 44.311 45.100 -0.463 0.000 0.944 37 G HN 0.677 nan 8.290 nan 0.000 0.567 38 R N 1.498 121.867 120.500 -0.220 0.000 2.471 38 R HA 0.269 4.609 4.340 -0.000 0.000 0.292 38 R C 0.327 176.614 176.300 -0.022 0.000 1.192 38 R CA -0.101 55.943 56.100 -0.094 0.000 1.257 38 R CB 0.508 30.773 30.300 -0.058 0.000 1.130 38 R HN 0.608 nan 8.270 nan 0.000 0.558 39 K N 2.007 122.401 120.400 -0.011 0.000 2.989 39 K HA -0.032 4.288 4.320 -0.000 0.000 0.264 39 K C 0.321 176.929 176.600 0.015 0.000 1.228 39 K CA 0.308 56.604 56.287 0.016 0.000 1.186 39 K CB 0.211 32.729 32.500 0.030 0.000 1.409 39 K HN 0.530 nan 8.250 nan 0.000 0.271 40 Q N -0.232 119.577 119.800 0.015 0.000 2.142 40 Q HA 0.082 4.422 4.340 -0.000 0.000 0.216 40 Q C 0.053 176.063 176.000 0.016 0.000 0.708 40 Q CA -0.198 55.612 55.803 0.011 0.000 0.879 40 Q CB 0.608 29.349 28.738 0.003 0.000 1.261 40 Q HN 0.332 nan 8.270 nan 0.000 0.452 41 K N 0.954 121.377 120.400 0.038 0.000 2.273 41 K HA 0.098 4.418 4.320 -0.000 0.000 0.240 41 K C -0.687 175.950 176.600 0.060 0.000 1.056 41 K CA 0.158 56.478 56.287 0.056 0.000 0.910 41 K CB 0.527 33.101 32.500 0.124 0.000 1.196 41 K HN -0.069 nan 8.250 nan 0.000 0.509 42 D N -0.739 119.703 120.400 0.069 0.000 2.477 42 D HA 0.204 4.844 4.640 -0.000 0.000 0.234 42 D C 0.047 176.345 176.300 -0.003 0.000 1.048 42 D CA -0.455 53.547 54.000 0.003 0.000 0.959 42 D CB 1.795 42.585 40.800 -0.018 0.000 1.408 42 D HN 0.574 nan 8.370 nan 0.000 0.496 43 A N 0.428 123.092 122.820 -0.260 0.000 2.172 43 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 43 A C 1.085 178.627 177.584 -0.069 0.000 1.154 43 A CA 1.231 52.928 52.037 -0.565 0.000 0.701 43 A CB -0.193 18.300 19.000 -0.846 0.000 0.789 43 A HN 0.464 nan 8.150 nan 0.000 0.465 44 D N -0.209 120.194 120.400 0.004 0.000 2.327 44 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 44 D C 0.218 176.551 176.300 0.055 0.000 0.989 44 D CA 0.602 54.631 54.000 0.049 0.000 0.873 44 D CB -0.403 40.408 40.800 0.019 0.000 0.955 44 D HN 0.327 nan 8.370 nan 0.000 0.515 45 D N -0.201 120.221 120.400 0.036 0.000 2.392 45 D HA -0.045 4.595 4.640 -0.000 0.000 0.228 45 D C -0.403 175.728 176.300 -0.281 0.000 1.003 45 D CA 0.640 54.568 54.000 -0.120 0.000 0.917 45 D CB -0.166 40.520 40.800 -0.190 0.000 0.890 45 D HN 0.299 nan 8.370 nan 0.000 0.532 46 Y N -1.390 118.932 120.300 0.037 0.000 2.425 46 Y HA 0.318 4.868 4.550 -0.000 0.000 0.344 46 Y C -1.666 174.290 175.900 0.093 0.000 0.969 46 Y CA -2.363 55.788 58.100 0.084 0.000 1.052 46 Y CB 2.027 40.579 38.460 0.154 0.000 1.215 46 Y HN -0.218 nan 8.280 nan 0.000 0.451 47 P HA -0.033 nan 4.420 nan 0.000 0.219 47 P C -0.457 176.939 177.300 0.159 0.000 1.154 47 P CA 0.884 64.070 63.100 0.143 0.000 0.826 47 P CB 0.503 32.260 31.700 0.095 0.000 0.795 48 V N 1.073 121.101 119.914 0.191 0.000 2.394 48 V HA 0.363 4.483 4.120 -0.000 0.000 0.282 48 V C -0.077 176.108 176.094 0.150 0.000 1.031 48 V CA -0.420 61.965 62.300 0.141 0.000 0.881 48 V CB 1.311 33.193 31.823 0.098 0.000 0.982 48 V HN -0.001 nan 8.190 nan 0.000 0.451 49 Q N 5.076 124.935 119.800 0.099 0.000 2.337 49 Q HA 0.568 4.908 4.340 -0.000 0.000 0.260 49 Q C -1.751 174.227 176.000 -0.037 0.000 0.982 49 Q CA -0.406 55.407 55.803 0.018 0.000 0.734 49 Q CB 1.734 30.554 28.738 0.137 0.000 1.272 49 Q HN 0.790 nan 8.270 nan 0.000 0.461 50 I N 2.103 122.625 120.570 -0.080 0.000 2.441 50 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 50 I C -0.311 175.908 176.117 0.170 0.000 0.994 50 I CA -0.571 60.746 61.300 0.028 0.000 1.144 50 I CB 2.196 40.196 38.000 0.000 0.000 1.314 50 I HN 0.482 nan 8.210 nan 0.000 0.445 51 S N 5.676 121.488 115.700 0.186 0.000 2.568 51 S HA 0.607 5.077 4.470 -0.000 0.000 0.302 51 S C -0.805 173.833 174.600 0.064 0.000 1.082 51 S CA -0.612 57.675 58.200 0.145 0.000 1.009 51 S CB 2.255 65.476 63.200 0.035 0.000 1.069 51 S HN 0.403 nan 8.310 nan 0.000 0.500 52 L N 2.742 123.835 121.223 -0.217 0.000 2.265 52 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 52 L C -1.292 175.526 176.870 -0.087 0.000 1.033 52 L CA -0.177 54.504 54.840 -0.265 0.000 0.814 52 L CB 0.158 41.847 42.059 -0.616 0.000 1.203 52 L HN 0.592 nan 8.230 nan 0.000 0.423 53 I N 5.669 126.222 120.570 -0.029 0.000 2.354 53 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 53 I C -0.270 175.837 176.117 -0.017 0.000 0.989 53 I CA -0.952 60.339 61.300 -0.016 0.000 1.188 53 I CB 1.761 39.760 38.000 -0.002 0.000 1.342 53 I HN 0.226 nan 8.210 nan 0.000 0.457 54 V N 6.870 126.775 119.914 -0.016 0.000 2.555 54 V HA 0.028 4.148 4.120 -0.000 0.000 0.286 54 V C 1.160 177.242 176.094 -0.020 0.000 1.044 54 V CA 0.304 62.593 62.300 -0.017 0.000 1.026 54 V CB 1.039 32.854 31.823 -0.012 0.000 0.981 54 V HN 0.804 nan 8.190 nan 0.000 0.480 55 E N 2.804 122.985 120.200 -0.031 0.000 2.400 55 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 55 E C -0.044 176.543 176.600 -0.022 0.000 1.012 55 E CA 0.312 56.695 56.400 -0.029 0.000 0.875 55 E CB 0.466 30.140 29.700 -0.044 0.000 0.859 55 E HN 0.775 nan 8.360 nan 0.000 0.498 56 E N 0.499 120.688 120.200 -0.019 0.000 2.266 56 E HA 0.268 4.618 4.350 -0.000 0.000 0.268 56 E C -1.035 175.563 176.600 -0.004 0.000 0.879 56 E CA -0.550 55.843 56.400 -0.012 0.000 0.762 56 E CB 1.871 31.562 29.700 -0.015 0.000 1.199 56 E HN -0.211 nan 8.360 nan 0.000 0.422 57 T N 1.970 116.525 114.554 0.000 0.000 2.784 57 T HA 0.295 4.645 4.350 -0.000 0.000 0.291 57 T C 0.200 174.906 174.700 0.011 0.000 0.942 57 T CA -0.260 61.845 62.100 0.007 0.000 1.161 57 T CB -0.085 68.789 68.868 0.010 0.000 0.885 57 T HN 0.395 nan 8.240 nan 0.000 0.534 58 V N 1.418 121.341 119.914 0.015 0.000 3.080 58 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 58 V C -1.554 174.559 176.094 0.032 0.000 1.389 58 V CA -1.289 61.024 62.300 0.022 0.000 1.049 58 V CB 2.134 33.968 31.823 0.019 0.000 1.078 58 V HN 0.623 nan 8.190 nan 0.000 0.468 59 Q N 0.748 120.573 119.800 0.043 0.000 2.337 59 Q HA 0.713 5.053 4.340 -0.000 0.000 0.270 59 Q C -1.698 174.336 176.000 0.056 0.000 1.043 59 Q CA -0.538 55.298 55.803 0.055 0.000 0.794 59 Q CB 2.661 31.446 28.738 0.078 0.000 1.281 59 Q HN 0.671 nan 8.270 nan 0.000 0.446 60 L N 2.799 124.048 121.223 0.043 0.000 2.319 60 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 60 L C 0.071 176.972 176.870 0.051 0.000 1.005 60 L CA -0.858 54.007 54.840 0.042 0.000 0.828 60 L CB 1.137 43.207 42.059 0.017 0.000 1.227 60 L HN 0.361 nan 8.230 nan 0.000 0.415 61 R N 2.220 122.764 120.500 0.074 0.000 2.570 61 R HA 0.003 4.343 4.340 -0.000 0.000 0.277 61 R C 1.267 177.670 176.300 0.173 0.000 1.039 61 R CA -0.393 55.775 56.100 0.114 0.000 1.065 61 R CB 0.531 30.898 30.300 0.112 0.000 0.964 61 R HN 0.659 nan 8.270 nan 0.000 0.428 62 H N 2.427 121.473 119.070 -0.041 0.000 2.496 62 H HA -0.122 4.434 4.556 -0.000 0.000 0.296 62 H C 1.538 176.846 175.328 -0.033 0.000 1.107 62 H CA 1.694 57.716 56.048 -0.043 0.000 1.263 62 H CB -0.584 29.157 29.762 -0.035 0.000 1.369 62 H HN 0.785 nan 8.280 nan 0.000 0.541 63 G N -0.316 108.353 108.800 -0.219 0.000 2.471 63 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 63 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 63 G C 1.689 176.531 174.900 -0.097 0.000 1.125 63 G CA 0.742 45.681 45.100 -0.268 0.000 0.775 63 G HN 0.524 nan 8.290 nan 0.000 0.548 64 S N 0.213 115.898 115.700 -0.025 0.000 2.387 64 S HA 0.100 4.570 4.470 -0.000 0.000 0.221 64 S C 2.223 176.833 174.600 0.016 0.000 1.041 64 S CA 0.012 58.215 58.200 0.006 0.000 0.959 64 S CB -0.088 63.132 63.200 0.032 0.000 0.843 64 S HN 0.112 nan 8.310 nan 0.000 0.488 65 L N 2.023 123.247 121.223 0.001 0.000 2.021 65 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 65 L C 2.568 179.441 176.870 0.004 0.000 1.074 65 L CA 1.923 56.752 54.840 -0.019 0.000 0.760 65 L CB -1.639 40.351 42.059 -0.115 0.000 0.889 65 L HN 0.330 nan 8.230 nan 0.000 0.433 66 E N 0.232 120.407 120.200 -0.043 0.000 2.006 66 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 66 E C 2.197 178.787 176.600 -0.017 0.000 0.993 66 E CA 1.593 57.967 56.400 -0.044 0.000 0.808 66 E CB -0.332 29.316 29.700 -0.087 0.000 0.764 66 E HN 0.292 nan 8.360 nan 0.000 0.449 67 A N 0.283 123.085 122.820 -0.030 0.000 1.997 67 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 67 A C 2.401 179.981 177.584 -0.008 0.000 1.172 67 A CA 2.993 55.017 52.037 -0.021 0.000 0.645 67 A CB -1.041 17.946 19.000 -0.023 0.000 0.813 67 A HN 0.485 nan 8.150 nan 0.000 0.454 68 S N -0.938 114.774 115.700 0.020 0.000 2.339 68 S HA -0.071 4.399 4.470 -0.000 0.000 0.213 68 S C 2.058 176.643 174.600 -0.024 0.000 1.033 68 S CA 0.780 58.983 58.200 0.005 0.000 0.950 68 S CB -0.642 62.594 63.200 0.061 0.000 0.893 68 S HN 0.553 nan 8.310 nan 0.000 0.492 69 R N 0.877 121.454 120.500 0.128 0.000 2.134 69 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 69 R C 2.239 178.547 176.300 0.015 0.000 1.143 69 R CA 1.891 58.075 56.100 0.140 0.000 0.957 69 R CB -1.064 29.433 30.300 0.328 0.000 0.867 69 R HN 0.492 nan 8.270 nan 0.000 0.441 70 L N 1.120 122.353 121.223 0.016 0.000 1.933 70 L HA -0.221 4.119 4.340 -0.000 0.000 0.220 70 L C 2.478 179.336 176.870 -0.019 0.000 1.078 70 L CA 2.804 57.644 54.840 0.001 0.000 0.773 70 L CB -1.250 40.804 42.059 -0.007 0.000 0.890 70 L HN 0.402 nan 8.230 nan 0.000 0.434 71 S N -0.751 114.928 115.700 -0.035 0.000 2.488 71 S HA -0.158 4.312 4.470 -0.000 0.000 0.246 71 S C 1.750 176.310 174.600 -0.066 0.000 0.992 71 S CA 1.162 59.334 58.200 -0.047 0.000 0.963 71 S CB -0.693 62.472 63.200 -0.058 0.000 0.754 71 S HN 0.620 nan 8.310 nan 0.000 0.519 72 A N 2.525 125.288 122.820 -0.095 0.000 1.881 72 A HA 0.108 4.428 4.320 -0.000 0.000 0.210 72 A C 2.206 179.755 177.584 -0.059 0.000 1.239 72 A CA 0.844 52.811 52.037 -0.116 0.000 0.629 72 A CB -0.977 17.879 19.000 -0.240 0.000 0.906 72 A HN 0.627 nan 8.150 nan 0.000 0.460 73 N N 0.027 118.702 118.700 -0.042 0.000 2.223 73 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 73 N C 1.873 177.385 175.510 0.004 0.000 1.016 73 N CA 1.162 54.209 53.050 -0.005 0.000 0.863 73 N CB -0.294 38.236 38.487 0.071 0.000 0.983 73 N HN 0.472 nan 8.380 nan 0.000 0.429 74 R N -0.602 119.904 120.500 0.011 0.000 2.120 74 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 74 R C 2.030 178.339 176.300 0.014 0.000 1.123 74 R CA 1.409 57.518 56.100 0.015 0.000 0.975 74 R CB -0.258 30.049 30.300 0.013 0.000 0.866 74 R HN 0.403 nan 8.270 nan 0.000 0.446 75 H N 0.085 119.099 119.070 -0.094 0.000 2.372 75 H HA 0.038 4.594 4.556 -0.000 0.000 0.301 75 H C 1.909 177.144 175.328 -0.155 0.000 1.065 75 H CA 1.374 57.355 56.048 -0.113 0.000 1.364 75 H CB -0.110 29.577 29.762 -0.125 0.000 1.406 75 H HN 0.086 nan 8.280 nan 0.000 0.521 76 L N -0.168 120.909 121.223 -0.244 0.000 2.079 76 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 76 L C 2.381 179.083 176.870 -0.279 0.000 1.081 76 L CA 1.260 55.825 54.840 -0.458 0.000 0.752 76 L CB -0.413 41.165 42.059 -0.803 0.000 0.896 76 L HN 0.356 nan 8.230 nan 0.000 0.433 77 I N 0.028 120.543 120.570 -0.092 0.000 2.113 77 I HA -0.340 3.830 4.170 -0.000 0.000 0.238 77 I C 2.619 178.684 176.117 -0.087 0.000 1.070 77 I CA 1.459 62.763 61.300 0.006 0.000 1.332 77 I CB -0.282 37.737 38.000 0.032 0.000 1.044 77 I HN 0.219 nan 8.210 nan 0.000 0.402 78 K N 0.353 120.672 120.400 -0.135 0.000 2.442 78 K HA -0.193 4.127 4.320 -0.000 0.000 0.199 78 K C 1.559 178.013 176.600 -0.243 0.000 1.044 78 K CA 1.260 57.455 56.287 -0.153 0.000 0.941 78 K CB 0.211 32.641 32.500 -0.117 0.000 0.759 78 K HN 0.311 nan 8.250 nan 0.000 0.472 79 E N -0.708 119.269 120.200 -0.372 0.000 2.421 79 E HA 0.081 4.431 4.350 -0.000 0.000 0.209 79 E C 0.976 177.333 176.600 -0.405 0.000 0.871 79 E CA 0.289 56.398 56.400 -0.485 0.000 1.064 79 E CB 0.663 29.878 29.700 -0.808 0.000 1.075 79 E HN 0.253 nan 8.360 nan 0.000 0.513 80 L N 0.306 121.375 121.223 -0.256 0.000 3.014 80 L HA 0.380 4.720 4.340 -0.000 0.000 0.263 80 L C 0.579 177.456 176.870 0.011 0.000 1.207 80 L CA -0.139 54.645 54.840 -0.094 0.000 1.017 80 L CB 0.419 42.498 42.059 0.034 0.000 1.360 80 L HN 0.010 nan 8.230 nan 0.000 0.560 81 G N 0.778 109.561 108.800 -0.028 0.000 2.801 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 81 G C 0.694 175.614 174.900 0.034 0.000 1.507 81 G CA -0.374 44.724 45.100 -0.004 0.000 0.980 81 G HN 0.284 nan 8.290 nan 0.000 0.589 82 E N 0.868 121.077 120.200 0.015 0.000 2.200 82 E HA -0.218 4.132 4.350 -0.000 0.000 0.211 82 E C 1.353 177.954 176.600 0.001 0.000 1.048 82 E CA 2.172 58.581 56.400 0.016 0.000 0.851 82 E CB 0.083 29.785 29.700 0.002 0.000 0.747 82 E HN 0.783 nan 8.360 nan 0.000 0.462 83 E N -0.126 120.065 120.200 -0.015 0.000 4.052 83 E HA 0.293 4.643 4.350 -0.000 0.000 0.219 83 E C 0.096 176.661 176.600 -0.059 0.000 1.166 83 E CA -0.305 56.059 56.400 -0.060 0.000 1.338 83 E CB 1.005 30.677 29.700 -0.046 0.000 1.212 83 E HN 0.078 nan 8.360 nan 0.000 0.432 84 G N 0.584 109.367 108.800 -0.028 0.000 2.683 84 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.260 84 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.260 84 G C -0.109 174.779 174.900 -0.020 0.000 1.238 84 G CA -0.304 44.825 45.100 0.047 0.000 0.934 84 G HN 0.186 nan 8.290 nan 0.000 0.534 85 D N -0.441 120.023 120.400 0.106 0.000 2.741 85 D HA 0.378 5.018 4.640 -0.000 0.000 0.233 85 D C -0.576 175.951 176.300 0.377 0.000 1.160 85 D CA -0.312 53.784 54.000 0.160 0.000 1.003 85 D CB -0.444 40.436 40.800 0.135 0.000 1.064 85 D HN 0.367 nan 8.370 nan 0.000 0.503 86 Y N -1.213 119.200 120.300 0.189 0.000 2.689 86 Y HA 0.595 5.145 4.550 -0.000 0.000 0.333 86 Y C -1.634 174.230 175.900 -0.059 0.000 1.190 86 Y CA -1.522 56.586 58.100 0.014 0.000 1.063 86 Y CB 1.067 39.513 38.460 -0.023 0.000 1.294 86 Y HN -0.023 nan 8.280 nan 0.000 0.466 87 K N 2.453 122.909 120.400 0.094 0.000 2.651 87 K HA 0.491 4.811 4.320 -0.000 0.000 0.259 87 K C -2.090 174.698 176.600 0.314 0.000 1.017 87 K CA -0.737 55.628 56.287 0.129 0.000 0.897 87 K CB 1.952 34.450 32.500 -0.003 0.000 1.262 87 K HN 0.994 nan 8.250 nan 0.000 0.460 88 M N 2.382 122.191 119.600 0.348 0.000 2.472 88 M HA 0.426 4.906 4.480 -0.000 0.000 0.331 88 M C -1.332 175.143 176.300 0.291 0.000 1.170 88 M CA -0.012 55.467 55.300 0.297 0.000 1.009 88 M CB 2.284 35.047 32.600 0.272 0.000 1.672 88 M HN 0.770 nan 8.290 nan 0.000 0.453 89 T N 4.787 119.516 114.554 0.291 0.000 2.937 89 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 89 T C -1.278 173.502 174.700 0.134 0.000 0.991 89 T CA -0.597 61.641 62.100 0.230 0.000 0.990 89 T CB 1.331 70.352 68.868 0.255 0.000 0.991 89 T HN 0.628 nan 8.240 nan 0.000 0.440 90 L N 5.125 126.342 121.223 -0.011 0.000 2.295 90 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 90 L C 1.490 178.237 176.870 -0.204 0.000 1.079 90 L CA -0.136 54.469 54.840 -0.390 0.000 0.830 90 L CB 0.151 41.828 42.059 -0.637 0.000 1.200 90 L HN 0.629 nan 8.230 nan 0.000 0.438 91 R N 2.106 122.508 120.500 -0.163 0.000 2.276 91 R HA 0.182 4.522 4.340 -0.000 0.000 0.196 91 R C -0.143 176.193 176.300 0.060 0.000 0.961 91 R CA -0.061 56.053 56.100 0.023 0.000 1.024 91 R CB -0.068 30.262 30.300 0.050 0.000 0.940 91 R HN 0.336 nan 8.270 nan 0.000 0.480 92 K N 1.392 121.729 120.400 -0.106 0.000 2.138 92 K HA 0.333 4.653 4.320 -0.000 0.000 0.263 92 K C -1.049 175.503 176.600 -0.080 0.000 0.965 92 K CA -0.657 55.623 56.287 -0.012 0.000 0.868 92 K CB 1.086 33.538 32.500 -0.080 0.000 1.083 92 K HN -0.111 nan 8.250 nan 0.000 0.443 93 F N 2.973 122.905 119.950 -0.029 0.000 2.495 93 F HA 0.293 4.820 4.527 -0.000 0.000 0.327 93 F C -1.645 173.946 175.800 -0.348 0.000 1.103 93 F CA -2.341 55.555 58.000 -0.174 0.000 0.949 93 F CB 1.705 40.457 39.000 -0.413 0.000 1.142 93 F HN 0.279 nan 8.300 nan 0.000 0.457 94 P HA 0.060 nan 4.420 nan 0.000 0.263 94 P C 0.021 177.246 177.300 -0.124 0.000 1.601 94 P CA 0.283 63.334 63.100 -0.081 0.000 1.161 94 P CB 0.081 31.764 31.700 -0.027 0.000 1.730 95 H N 0.598 119.714 119.070 0.076 0.000 2.486 95 H HA 0.027 4.583 4.556 -0.000 0.000 0.287 95 H C 0.917 176.256 175.328 0.019 0.000 1.010 95 H CA 0.523 56.595 56.048 0.039 0.000 1.324 95 H CB 0.097 29.881 29.762 0.038 0.000 1.446 95 H HN 0.365 nan 8.280 nan 0.000 0.537 96 Q N 2.187 122.077 119.800 0.151 0.000 2.262 96 Q HA 0.133 4.473 4.340 -0.000 0.000 0.272 96 Q C -0.702 175.347 176.000 0.083 0.000 1.076 96 Q CA -0.034 55.842 55.803 0.122 0.000 0.905 96 Q CB 0.328 29.135 28.738 0.116 0.000 1.182 96 Q HN -0.037 nan 8.270 nan 0.000 0.390 97 V N 6.075 126.057 119.914 0.114 0.000 2.686 97 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 97 V C 0.202 176.403 176.094 0.180 0.000 1.055 97 V CA -0.382 61.979 62.300 0.103 0.000 1.050 97 V CB 0.840 32.691 31.823 0.048 0.000 0.984 97 V HN 0.717 nan 8.190 nan 0.000 0.482 98 L N 5.488 126.732 121.223 0.035 0.000 2.341 98 L HA 0.636 4.976 4.340 -0.000 0.000 0.278 98 L C 0.166 177.029 176.870 -0.012 0.000 1.005 98 L CA -0.645 54.177 54.840 -0.030 0.000 0.818 98 L CB 1.698 43.561 42.059 -0.328 0.000 1.259 98 L HN 0.643 nan 8.230 nan 0.000 0.418 99 R N 1.518 122.032 120.500 0.024 0.000 2.719 99 R HA 0.740 5.080 4.340 -0.000 0.000 0.233 99 R C -0.858 175.491 176.300 0.081 0.000 1.257 99 R CA -0.905 55.186 56.100 -0.014 0.000 1.109 99 R CB 1.501 31.673 30.300 -0.213 0.000 1.447 99 R HN 0.578 nan 8.270 nan 0.000 0.537 100 E N 0.420 120.634 120.200 0.024 0.000 2.537 100 E HA 0.029 4.379 4.350 -0.000 0.000 0.301 100 E C -1.688 174.916 176.600 0.007 0.000 0.990 100 E CA -0.475 55.960 56.400 0.058 0.000 0.828 100 E CB 1.226 31.000 29.700 0.124 0.000 1.243 100 E HN 0.471 nan 8.360 nan 0.000 0.414 101 N N 4.038 122.733 118.700 -0.009 0.000 3.124 101 N HA 0.084 4.824 4.740 -0.000 0.000 0.284 101 N C -0.632 174.886 175.510 0.013 0.000 1.209 101 N CA -0.120 52.927 53.050 -0.004 0.000 1.149 101 N CB 0.188 38.665 38.487 -0.016 0.000 1.434 101 N HN 0.389 nan 8.380 nan 0.000 0.529 115 G N 1.206 110.013 108.800 0.012 0.000 2.861 115 G HA2 0.120 4.080 3.960 -0.000 0.000 0.140 115 G HA3 0.120 4.080 3.960 -0.000 0.000 0.140 115 G C 0.541 175.446 174.900 0.008 0.000 1.440 115 G CA 0.120 45.225 45.100 0.008 0.000 0.907 115 G HN 0.388 nan 8.290 nan 0.000 0.686 116 M N 0.974 120.579 119.600 0.009 0.000 2.300 116 M HA 0.403 4.883 4.480 -0.000 0.000 0.313 116 M C 0.754 177.065 176.300 0.018 0.000 0.988 116 M CA -0.316 54.990 55.300 0.010 0.000 1.012 116 M CB 0.466 33.069 32.600 0.005 0.000 1.586 116 M HN 0.280 nan 8.290 nan 0.000 0.562 117 R N 1.469 121.980 120.500 0.018 0.000 2.401 117 R HA 0.402 4.742 4.340 -0.000 0.000 0.299 117 R C 0.426 176.745 176.300 0.032 0.000 1.064 117 R CA 0.845 56.958 56.100 0.022 0.000 1.000 117 R CB 0.408 30.719 30.300 0.017 0.000 0.973 117 R HN 0.281 nan 8.270 nan 0.000 0.438 118 A N 3.131 125.974 122.820 0.039 0.000 2.466 118 A HA -0.231 4.089 4.320 -0.000 0.000 0.295 118 A C 0.947 178.578 177.584 0.078 0.000 1.465 118 A CA 0.979 53.050 52.037 0.057 0.000 0.744 118 A CB -1.753 17.274 19.000 0.046 0.000 1.098 118 A HN 1.018 nan 8.150 nan 0.000 0.402 119 A N -0.322 122.546 122.820 0.079 0.000 2.238 119 A HA 0.435 4.755 4.320 -0.000 0.000 0.208 119 A C 0.520 178.157 177.584 0.089 0.000 1.177 119 A CA 0.377 52.454 52.037 0.066 0.000 0.804 119 A CB -0.182 18.837 19.000 0.033 0.000 0.823 119 A HN 1.562 nan 8.150 nan 0.000 0.482 120 F N 1.875 121.820 119.950 -0.008 0.000 2.571 120 F HA 0.352 4.879 4.527 -0.000 0.000 0.390 120 F C 1.283 177.084 175.800 0.000 0.000 1.043 120 F CA -0.004 57.987 58.000 -0.015 0.000 1.164 120 F CB 0.037 39.031 39.000 -0.011 0.000 1.049 120 F HN 0.208 nan 8.300 nan 0.000 0.552 121 G N 5.732 114.336 108.800 -0.326 0.000 2.732 121 G HA2 0.171 4.131 3.960 -0.000 0.000 0.244 121 G HA3 0.171 4.131 3.960 -0.000 0.000 0.244 121 G C -0.823 174.042 174.900 -0.059 0.000 1.226 121 G CA -0.697 44.300 45.100 -0.172 0.000 0.860 121 G HN 0.852 nan 8.290 nan 0.000 0.583 122 K N -0.835 119.574 120.400 0.014 0.000 2.156 122 K HA 0.569 4.889 4.320 -0.000 0.000 0.250 122 K C -0.644 175.990 176.600 0.056 0.000 0.955 122 K CA -1.069 55.261 56.287 0.070 0.000 0.855 122 K CB 1.584 34.125 32.500 0.068 0.000 1.101 122 K HN 0.116 nan 8.250 nan 0.000 0.434 123 I N 3.093 123.715 120.570 0.086 0.000 2.662 123 I HA -0.133 4.037 4.170 -0.000 0.000 0.285 123 I C 0.919 177.050 176.117 0.022 0.000 1.161 123 I CA 0.250 61.591 61.300 0.067 0.000 1.415 123 I CB 1.022 39.067 38.000 0.076 0.000 1.385 123 I HN 0.717 nan 8.210 nan 0.000 0.552 124 V N 3.250 123.154 119.914 -0.016 0.000 3.539 124 V HA 0.808 4.928 4.120 -0.000 0.000 0.262 124 V C 0.639 176.674 176.094 -0.098 0.000 1.381 124 V CA 0.766 63.040 62.300 -0.043 0.000 1.060 124 V CB 0.072 31.868 31.823 -0.045 0.000 0.842 124 V HN 0.833 nan 8.190 nan 0.000 0.445 125 G N 0.399 109.104 108.800 -0.157 0.000 2.348 125 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 125 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 125 G C -0.755 173.968 174.900 -0.295 0.000 1.258 125 G CA 0.363 45.309 45.100 -0.257 0.000 0.868 125 G HN 0.962 nan 8.290 nan 0.000 0.488 126 T N -2.885 111.403 114.554 -0.443 0.000 2.843 126 T HA 0.965 5.315 4.350 -0.000 0.000 0.302 126 T C -0.438 174.143 174.700 -0.199 0.000 1.232 126 T CA 0.168 62.096 62.100 -0.287 0.000 1.009 126 T CB 1.664 70.364 68.868 -0.280 0.000 1.254 126 T HN 2.384 nan 8.240 nan 0.000 0.504 127 A N 0.296 123.072 122.820 -0.073 0.000 2.609 127 A HA 0.964 5.284 4.320 -0.000 0.000 0.291 127 A C -1.068 176.527 177.584 0.018 0.000 1.096 127 A CA -0.721 51.312 52.037 -0.007 0.000 0.684 127 A CB 1.134 20.146 19.000 0.020 0.000 1.282 127 A HN 1.816 nan 8.150 nan 0.000 0.412 128 A N 0.777 123.611 122.820 0.023 0.000 2.303 128 A HA 0.693 5.013 4.320 -0.000 0.000 0.320 128 A C -0.180 177.431 177.584 0.044 0.000 1.192 128 A CA -0.593 51.463 52.037 0.032 0.000 0.821 128 A CB 0.508 19.507 19.000 -0.002 0.000 1.188 128 A HN 0.692 nan 8.150 nan 0.000 0.492 129 R N 1.759 122.300 120.500 0.069 0.000 2.242 129 R HA 0.400 4.740 4.340 -0.000 0.000 0.334 129 R C -1.061 175.268 176.300 0.048 0.000 1.071 129 R CA -0.138 55.998 56.100 0.060 0.000 0.922 129 R CB 0.891 31.233 30.300 0.070 0.000 1.023 129 R HN 0.444 nan 8.270 nan 0.000 0.458 130 V N 4.574 124.506 119.914 0.030 0.000 2.384 130 V HA 0.126 4.246 4.120 -0.000 0.000 0.287 130 V C 0.031 176.135 176.094 0.017 0.000 1.020 130 V CA -0.906 61.405 62.300 0.018 0.000 0.850 130 V CB 1.612 33.434 31.823 -0.001 0.000 0.987 130 V HN 0.596 nan 8.190 nan 0.000 0.436 131 Q N 2.910 122.721 119.800 0.019 0.000 2.314 131 Q HA 0.490 4.830 4.340 -0.000 0.000 0.258 131 Q C 0.450 176.455 176.000 0.009 0.000 0.954 131 Q CA -0.156 55.656 55.803 0.016 0.000 0.890 131 Q CB 1.542 30.291 28.738 0.018 0.000 1.210 131 Q HN 0.887 nan 8.270 nan 0.000 0.410 132 A N 1.194 124.017 122.820 0.005 0.000 2.561 132 A HA 0.360 4.680 4.320 -0.000 0.000 0.234 132 A C 1.273 178.858 177.584 0.001 0.000 1.055 132 A CA 1.025 53.061 52.037 -0.000 0.000 0.756 132 A CB -0.337 18.661 19.000 -0.003 0.000 0.986 132 A HN 1.040 nan 8.150 nan 0.000 0.505 133 G N 0.887 109.686 108.800 -0.002 0.000 2.234 133 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 133 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 133 G C 0.156 175.058 174.900 0.004 0.000 0.997 133 G CA 0.437 45.538 45.100 0.002 0.000 0.623 133 G HN 0.888 nan 8.290 nan 0.000 0.514 134 E N 0.654 120.856 120.200 0.002 0.000 2.369 134 E HA 0.418 4.768 4.350 -0.000 0.000 0.255 134 E C 0.196 176.791 176.600 -0.008 0.000 1.172 134 E CA -0.200 56.202 56.400 0.003 0.000 0.932 134 E CB 0.292 29.995 29.700 0.004 0.000 1.040 134 E HN 0.566 nan 8.360 nan 0.000 0.454 135 Q N 1.384 121.179 119.800 -0.009 0.000 2.340 135 Q HA 0.162 4.502 4.340 -0.000 0.000 0.259 135 Q C 0.212 176.173 176.000 -0.065 0.000 0.964 135 Q CA -0.315 55.473 55.803 -0.024 0.000 0.900 135 Q CB 1.493 30.229 28.738 -0.003 0.000 1.228 135 Q HN 0.381 nan 8.270 nan 0.000 0.449 136 L N 2.267 123.430 121.223 -0.099 0.000 2.084 136 L HA 0.232 4.572 4.340 -0.000 0.000 0.202 136 L C -0.400 176.217 176.870 -0.421 0.000 1.074 136 L CA 1.678 56.372 54.840 -0.243 0.000 0.757 136 L CB 0.351 42.301 42.059 -0.180 0.000 0.918 136 L HN 0.513 nan 8.230 nan 0.000 0.444 137 F N -1.220 118.590 119.950 -0.234 0.000 2.561 137 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 137 F C -0.082 175.624 175.800 -0.156 0.000 1.065 137 F CA -0.693 57.173 58.000 -0.223 0.000 0.934 137 F CB 1.901 40.661 39.000 -0.398 0.000 1.215 137 F HN -0.416 nan 8.300 nan 0.000 0.471 138 T N 1.827 116.489 114.554 0.180 0.000 3.143 138 T HA 0.705 5.055 4.350 -0.000 0.000 0.312 138 T C -1.105 173.549 174.700 -0.076 0.000 0.986 138 T CA -0.659 61.453 62.100 0.021 0.000 1.024 138 T CB 1.315 70.127 68.868 -0.093 0.000 1.030 138 T HN 0.765 nan 8.240 nan 0.000 0.448 139 A N 3.066 125.812 122.820 -0.123 0.000 2.374 139 A HA 0.901 5.221 4.320 -0.000 0.000 0.317 139 A C -1.743 175.560 177.584 -0.468 0.000 1.094 139 A CA -0.748 51.183 52.037 -0.177 0.000 0.765 139 A CB 1.015 19.970 19.000 -0.075 0.000 1.268 139 A HN 0.755 nan 8.150 nan 0.000 0.438 140 Y N 0.191 120.404 120.300 -0.146 0.000 2.376 140 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 140 Y C 0.518 176.122 175.900 -0.494 0.000 0.965 140 Y CA -0.915 57.013 58.100 -0.288 0.000 1.078 140 Y CB 1.672 39.907 38.460 -0.375 0.000 1.193 140 Y HN 1.019 nan 8.280 nan 0.000 0.452 141 C N 0.349 119.656 119.300 0.012 0.000 3.340 141 C HA 0.618 5.078 4.460 -0.000 0.000 0.333 141 C C -1.189 174.046 174.990 0.408 0.000 1.464 141 C CA -1.153 58.006 59.018 0.235 0.000 1.337 141 C CB 1.645 29.451 27.740 0.109 0.000 1.740 141 C HN 0.806 nan 8.230 nan 0.000 0.450 142 N N 0.922 119.830 118.700 0.346 0.000 2.479 142 N HA 0.292 5.032 4.740 -0.000 0.000 0.285 142 N C 1.359 176.946 175.510 0.129 0.000 1.075 142 N CA -0.271 52.903 53.050 0.207 0.000 0.967 142 N CB 1.893 40.468 38.487 0.145 0.000 1.137 142 N HN 0.678 nan 8.380 nan 0.000 0.472 143 V N 1.827 121.797 119.914 0.093 0.000 2.481 143 V HA -0.279 3.841 4.120 -0.000 0.000 0.263 143 V C 1.713 177.832 176.094 0.043 0.000 1.108 143 V CA 1.790 64.124 62.300 0.057 0.000 1.113 143 V CB -0.540 31.308 31.823 0.043 0.000 0.684 143 V HN 0.691 nan 8.190 nan 0.000 0.467 144 E N -0.844 119.390 120.200 0.057 0.000 2.478 144 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 144 E C 1.120 177.771 176.600 0.085 0.000 1.045 144 E CA 0.412 56.844 56.400 0.053 0.000 0.868 144 E CB 0.067 29.801 29.700 0.057 0.000 0.885 144 E HN 0.653 nan 8.360 nan 0.000 0.505 145 D N -0.052 120.414 120.400 0.109 0.000 2.398 145 D HA 0.119 4.759 4.640 -0.000 0.000 0.210 145 D C 1.575 177.916 176.300 0.068 0.000 1.094 145 D CA 0.123 54.237 54.000 0.190 0.000 0.839 145 D CB 0.523 41.419 40.800 0.159 0.000 0.963 145 D HN 0.055 nan 8.370 nan 0.000 0.506 146 A N 1.650 124.466 122.820 -0.007 0.000 1.869 146 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 146 A C 1.903 179.404 177.584 -0.138 0.000 1.203 146 A CA 1.344 53.341 52.037 -0.067 0.000 0.638 146 A CB -0.328 18.645 19.000 -0.045 0.000 0.831 146 A HN 0.015 nan 8.150 nan 0.000 0.450 147 E N -0.216 119.863 120.200 -0.202 0.000 2.396 147 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 147 E C 1.606 178.022 176.600 -0.305 0.000 1.023 147 E CA 0.936 57.180 56.400 -0.262 0.000 0.857 147 E CB -0.447 29.077 29.700 -0.294 0.000 0.775 147 E HN 0.790 nan 8.360 nan 0.000 0.525 148 H N -0.722 118.291 119.070 -0.095 0.000 2.399 148 H HA 0.073 4.629 4.556 -0.000 0.000 0.300 148 H C 2.225 177.451 175.328 -0.169 0.000 1.048 148 H CA 0.656 56.651 56.048 -0.089 0.000 1.370 148 H CB -0.410 29.262 29.762 -0.151 0.000 1.428 148 H HN 0.007 nan 8.280 nan 0.000 0.534 149 V N 1.777 121.589 119.914 -0.170 0.000 2.490 149 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 149 V C 1.946 177.697 176.094 -0.572 0.000 1.061 149 V CA 1.727 63.754 62.300 -0.455 0.000 1.064 149 V CB -0.283 31.251 31.823 -0.481 0.000 0.670 149 V HN 0.283 nan 8.190 nan 0.000 0.461 150 K N -0.480 119.730 120.400 -0.317 0.000 2.283 150 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 150 K C 2.008 178.512 176.600 -0.161 0.000 1.048 150 K CA 1.429 57.593 56.287 -0.204 0.000 0.948 150 K CB 0.014 32.447 32.500 -0.113 0.000 0.742 150 K HN 0.472 nan 8.250 nan 0.000 0.458 151 E N 0.878 120.980 120.200 -0.162 0.000 2.190 151 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 151 E C 1.645 178.089 176.600 -0.260 0.000 0.978 151 E CA 0.841 57.132 56.400 -0.183 0.000 0.839 151 E CB 0.040 29.674 29.700 -0.111 0.000 0.787 151 E HN 0.215 nan 8.360 nan 0.000 0.473 152 A N -0.120 122.592 122.820 -0.179 0.000 2.015 152 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 152 A C 2.024 179.561 177.584 -0.079 0.000 1.163 152 A CA 0.895 52.840 52.037 -0.153 0.000 0.646 152 A CB -0.766 18.143 19.000 -0.151 0.000 0.806 152 A HN 0.412 nan 8.150 nan 0.000 0.448 153 F N -1.204 118.571 119.950 -0.291 0.000 2.270 153 F HA -0.008 4.519 4.527 -0.000 0.000 0.295 153 F C 2.537 178.039 175.800 -0.497 0.000 1.087 153 F CA 0.522 58.327 58.000 -0.325 0.000 1.365 153 F CB -0.041 38.848 39.000 -0.186 0.000 1.056 153 F HN 0.150 nan 8.300 nan 0.000 0.506 154 R N 1.142 121.430 120.500 -0.353 0.000 2.293 154 R HA -0.091 4.249 4.340 -0.000 0.000 0.219 154 R C 1.801 177.577 176.300 -0.874 0.000 1.091 154 R CA 0.772 56.356 56.100 -0.860 0.000 1.004 154 R CB -0.052 29.998 30.300 -0.416 0.000 0.865 154 R HN 0.301 nan 8.270 nan 0.000 0.469 155 R N -1.192 119.006 120.500 -0.504 0.000 2.175 155 R HA 0.144 4.484 4.340 -0.000 0.000 0.202 155 R C 2.100 178.231 176.300 -0.282 0.000 1.018 155 R CA 0.714 56.599 56.100 -0.359 0.000 1.029 155 R CB 0.105 30.231 30.300 -0.291 0.000 0.959 155 R HN 0.101 nan 8.270 nan 0.000 0.480 156 A N 1.427 124.075 122.820 -0.286 0.000 1.898 156 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 156 A C 1.842 179.377 177.584 -0.082 0.000 1.181 156 A CA 1.152 53.053 52.037 -0.228 0.000 0.620 156 A CB -0.634 18.105 19.000 -0.436 0.000 0.819 156 A HN 0.502 nan 8.150 nan 0.000 0.442 157 Y N -0.453 119.795 120.300 -0.087 0.000 2.632 157 Y HA 0.126 4.676 4.550 -0.000 0.000 0.301 157 Y C 1.245 177.125 175.900 -0.032 0.000 1.172 157 Y CA 0.113 58.184 58.100 -0.048 0.000 1.328 157 Y CB -1.145 37.287 38.460 -0.046 0.000 1.016 157 Y HN 0.242 nan 8.280 nan 0.000 0.529 158 N N 0.941 119.776 118.700 0.225 0.000 2.398 158 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 158 N C 0.382 175.942 175.510 0.082 0.000 1.122 158 N CA 0.346 53.501 53.050 0.175 0.000 0.866 158 N CB 0.128 38.644 38.487 0.048 0.000 0.970 158 N HN 0.526 nan 8.380 nan 0.000 0.462 159 K N 0.541 120.980 120.400 0.065 0.000 2.506 159 K HA 0.283 4.603 4.320 -0.000 0.000 0.204 159 K C -0.066 176.567 176.600 0.055 0.000 1.045 159 K CA 0.005 56.317 56.287 0.041 0.000 1.074 159 K CB 0.865 33.372 32.500 0.012 0.000 0.842 159 K HN 0.153 nan 8.250 nan 0.000 0.514 160 I N -3.961 116.653 120.570 0.074 0.000 2.730 160 I HA 0.348 4.518 4.170 -0.000 0.000 0.298 160 I C 0.914 177.060 176.117 0.049 0.000 1.089 160 I CA -0.919 60.420 61.300 0.066 0.000 1.041 160 I CB 2.048 40.098 38.000 0.083 0.000 1.235 160 I HN -0.239 nan 8.210 nan 0.000 0.423 161 T N 2.237 116.813 114.554 0.037 0.000 2.597 161 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 161 T C -1.160 173.543 174.700 0.005 0.000 1.053 161 T CA 1.688 63.802 62.100 0.023 0.000 1.165 161 T CB -1.516 67.367 68.868 0.024 0.000 0.863 161 T HN 0.657 nan 8.240 nan 0.000 0.427 162 P HA 0.275 nan 4.420 nan 0.000 0.274 162 P C -0.634 176.628 177.300 -0.064 0.000 1.260 162 P CA -0.066 63.019 63.100 -0.026 0.000 0.793 162 P CB 0.581 32.270 31.700 -0.018 0.000 1.048 163 S N -0.762 114.880 115.700 -0.097 0.000 2.654 163 S HA 0.528 4.998 4.470 -0.000 0.000 0.283 163 S C -0.037 174.461 174.600 -0.171 0.000 1.180 163 S CA -0.355 57.735 58.200 -0.183 0.000 1.021 163 S CB 0.470 63.578 63.200 -0.154 0.000 1.018 163 S HN 0.554 nan 8.310 nan 0.000 0.532 164 C N 0.851 119.991 119.300 -0.266 0.000 3.154 164 C HA 0.669 5.129 4.460 -0.000 0.000 0.312 164 C C -0.382 174.540 174.990 -0.113 0.000 1.349 164 C CA -1.159 57.775 59.018 -0.141 0.000 1.518 164 C CB 1.537 29.247 27.740 -0.051 0.000 1.934 164 C HN 0.863 nan 8.230 nan 0.000 0.462 165 R N 0.529 121.013 120.500 -0.025 0.000 2.637 165 R HA 0.695 5.035 4.340 -0.000 0.000 0.291 165 R C -1.258 175.084 176.300 0.070 0.000 0.963 165 R CA -0.392 55.716 56.100 0.013 0.000 0.901 165 R CB 1.267 31.573 30.300 0.009 0.000 1.160 165 R HN 0.585 nan 8.270 nan 0.000 0.457 166 I N 2.920 123.560 120.570 0.116 0.000 2.310 166 I HA 0.173 4.343 4.170 -0.000 0.000 0.287 166 I C -0.121 176.068 176.117 0.120 0.000 1.073 166 I CA -0.306 61.098 61.300 0.173 0.000 1.216 166 I CB 0.783 38.919 38.000 0.226 0.000 1.415 166 I HN 0.358 nan 8.210 nan 0.000 0.480 167 K N 6.368 126.829 120.400 0.102 0.000 2.240 167 K HA 0.438 4.758 4.320 -0.000 0.000 0.271 167 K C -0.847 175.797 176.600 0.074 0.000 1.018 167 K CA -0.522 55.808 56.287 0.072 0.000 0.874 167 K CB 1.450 33.980 32.500 0.050 0.000 1.098 167 K HN 0.272 nan 8.250 nan 0.000 0.458 168 V N 5.109 125.057 119.914 0.056 0.000 2.555 168 V HA 0.017 4.137 4.120 -0.000 0.000 0.286 168 V C 0.829 176.949 176.094 0.044 0.000 1.044 168 V CA 0.044 62.371 62.300 0.045 0.000 1.026 168 V CB 1.161 33.003 31.823 0.032 0.000 0.981 168 V HN 0.902 nan 8.190 nan 0.000 0.480 169 E N 4.447 124.675 120.200 0.046 0.000 2.275 169 E HA 0.150 4.500 4.350 -0.000 0.000 0.239 169 E C 0.538 177.173 176.600 0.059 0.000 0.897 169 E CA -0.059 56.373 56.400 0.053 0.000 1.044 169 E CB 0.088 29.823 29.700 0.059 0.000 1.416 169 E HN 0.687 nan 8.360 nan 0.000 0.513 170 R N 0.622 121.168 120.500 0.076 0.000 2.248 170 R HA 0.592 4.932 4.340 -0.000 0.000 0.337 170 R C 0.106 176.449 176.300 0.072 0.000 1.085 170 R CA 0.087 56.235 56.100 0.080 0.000 0.934 170 R CB 0.152 30.516 30.300 0.108 0.000 1.034 170 R HN 0.303 nan 8.270 nan 0.000 0.465 171 G N 2.939 111.773 108.800 0.055 0.000 1.873 171 G HA2 0.013 3.973 3.960 -0.000 0.000 0.199 171 G HA3 0.013 3.973 3.960 -0.000 0.000 0.199 171 G C -0.442 174.478 174.900 0.034 0.000 1.821 171 G CA -0.787 44.341 45.100 0.047 0.000 0.955 171 G HN 0.756 nan 8.290 nan 0.000 0.616 172 E N 0.496 120.714 120.200 0.031 0.000 2.812 172 E HA 0.259 4.609 4.350 -0.000 0.000 0.211 172 E C -0.091 176.521 176.600 0.020 0.000 0.986 172 E CA -0.425 55.989 56.400 0.024 0.000 1.119 172 E CB 0.603 30.317 29.700 0.023 0.000 1.046 172 E HN 0.392 nan 8.360 nan 0.000 0.474 173 E N 1.856 122.069 120.200 0.022 0.000 2.069 173 E HA 0.313 4.663 4.350 -0.000 0.000 0.254 173 E C -0.646 175.961 176.600 0.013 0.000 1.088 173 E CA -0.071 56.340 56.400 0.018 0.000 1.017 173 E CB 0.556 30.270 29.700 0.024 0.000 1.226 173 E HN 0.301 nan 8.360 nan 0.000 0.458 174 L N 0.000 121.228 121.223 0.009 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.842 54.840 0.003 0.000 0.813 174 L CB 0.000 42.062 42.059 0.004 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502