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 3cc7_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 32.607 32.500 0.179 0.000 1.064 5 P HA 0.323 nan 4.420 nan 0.000 0.275 5 P C 0.332 177.695 177.300 0.105 0.000 1.228 5 P CA -0.443 62.696 63.100 0.066 0.000 0.786 5 P CB 0.740 32.455 31.700 0.026 0.000 0.927 6 A N 1.586 124.462 122.820 0.093 0.000 2.121 6 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 6 A C 2.011 179.639 177.584 0.073 0.000 1.154 6 A CA 1.424 53.535 52.037 0.122 0.000 0.679 6 A CB -1.281 17.771 19.000 0.087 0.000 0.795 6 A HN 0.625 nan 8.150 nan 0.000 0.458 7 S N -0.309 115.403 115.700 0.020 0.000 2.440 7 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 7 S C 1.731 176.276 174.600 -0.093 0.000 1.010 7 S CA 1.640 59.826 58.200 -0.024 0.000 0.972 7 S CB -0.609 62.575 63.200 -0.027 0.000 0.774 7 S HN 0.572 nan 8.310 nan 0.000 0.501 8 M N -0.726 118.774 119.600 -0.167 0.000 2.506 8 M HA 0.181 4.661 4.480 -0.000 0.000 0.260 8 M C 0.723 176.589 176.300 -0.722 0.000 1.104 8 M CA 1.033 56.046 55.300 -0.478 0.000 1.112 8 M CB -0.026 32.164 32.600 -0.683 0.000 1.401 8 M HN 0.405 nan 8.290 nan 0.000 0.473 9 Y N -1.479 118.820 120.300 -0.002 0.000 2.540 9 Y HA 0.192 4.742 4.550 -0.000 0.000 0.257 9 Y C 2.019 177.923 175.900 0.007 0.000 1.090 9 Y CA -0.585 57.516 58.100 0.002 0.000 1.242 9 Y CB 0.047 38.513 38.460 0.011 0.000 1.325 9 Y HN 0.093 nan 8.280 nan 0.000 0.544 10 R N 0.413 120.982 120.500 0.116 0.000 2.120 10 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 10 R C -0.468 175.862 176.300 0.051 0.000 1.123 10 R CA 1.289 57.436 56.100 0.078 0.000 0.975 10 R CB -0.456 29.875 30.300 0.051 0.000 0.866 10 R HN 0.062 nan 8.270 nan 0.000 0.446 11 D N 1.170 121.589 120.400 0.032 0.000 2.312 11 D HA 0.219 4.859 4.640 -0.000 0.000 0.248 11 D C -0.069 176.249 176.300 0.030 0.000 1.086 11 D CA -0.341 53.671 54.000 0.021 0.000 0.948 11 D CB 1.400 42.201 40.800 0.001 0.000 1.162 11 D HN 0.091 nan 8.370 nan 0.000 0.446 12 I N 1.743 122.329 120.570 0.026 0.000 2.276 12 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 12 I C 0.007 176.135 176.117 0.019 0.000 1.109 12 I CA -0.098 61.221 61.300 0.031 0.000 1.229 12 I CB 0.112 38.131 38.000 0.031 0.000 1.452 12 I HN 0.267 nan 8.210 nan 0.000 0.497 13 D N 3.820 124.229 120.400 0.015 0.000 2.636 13 D HA 0.219 4.859 4.640 -0.000 0.000 0.270 13 D C -0.115 176.184 176.300 -0.002 0.000 1.430 13 D CA -0.346 53.655 54.000 0.002 0.000 0.796 13 D CB 0.420 41.212 40.800 -0.012 0.000 1.117 13 D HN 0.218 nan 8.370 nan 0.000 0.480 14 K N 0.102 120.508 120.400 0.010 0.000 2.509 14 K HA 0.566 4.886 4.320 -0.000 0.000 0.266 14 K C -2.810 173.808 176.600 0.029 0.000 0.987 14 K CA -1.837 54.452 56.287 0.003 0.000 0.868 14 K CB 1.738 34.227 32.500 -0.019 0.000 1.421 14 K HN -0.166 nan 8.250 nan 0.000 0.444 15 P HA 0.077 nan 4.420 nan 0.000 0.272 15 P C -1.189 176.176 177.300 0.108 0.000 1.240 15 P CA -0.442 62.697 63.100 0.066 0.000 0.791 15 P CB 0.404 32.148 31.700 0.073 0.000 0.978 16 A N 1.520 124.407 122.820 0.111 0.000 2.492 16 A HA 0.120 4.440 4.320 -0.000 0.000 0.254 16 A C -0.873 176.842 177.584 0.219 0.000 1.091 16 A CA 0.323 52.441 52.037 0.135 0.000 0.768 16 A CB -0.921 18.133 19.000 0.090 0.000 1.028 16 A HN 0.532 nan 8.150 nan 0.000 0.498 17 Y N 3.473 123.813 120.300 0.066 0.000 2.805 17 Y HA 0.384 4.934 4.550 -0.000 0.000 0.339 17 Y C 1.148 177.097 175.900 0.082 0.000 1.012 17 Y CA -0.128 58.021 58.100 0.083 0.000 1.262 17 Y CB 1.009 39.519 38.460 0.083 0.000 1.100 17 Y HN 0.746 nan 8.280 nan 0.000 0.559 18 T N -1.039 113.490 114.554 -0.040 0.000 2.969 18 T HA 0.228 4.578 4.350 -0.000 0.000 0.258 18 T C 0.467 175.110 174.700 -0.094 0.000 0.962 18 T CA -0.315 61.748 62.100 -0.061 0.000 0.903 18 T CB 0.066 68.940 68.868 0.010 0.000 1.177 18 T HN 0.208 nan 8.240 nan 0.000 0.511 19 R N 2.940 123.401 120.500 -0.065 0.000 2.637 19 R HA 0.211 4.551 4.340 -0.000 0.000 0.331 19 R C 0.968 177.215 176.300 -0.089 0.000 1.166 19 R CA -0.049 56.044 56.100 -0.012 0.000 0.993 19 R CB -0.525 29.906 30.300 0.218 0.000 1.012 19 R HN 0.532 nan 8.270 nan 0.000 0.461 20 R N 1.628 122.055 120.500 -0.120 0.000 2.293 20 R HA -0.112 4.228 4.340 -0.000 0.000 0.219 20 R C 1.291 177.488 176.300 -0.173 0.000 1.091 20 R CA 0.979 57.003 56.100 -0.126 0.000 1.004 20 R CB 0.221 30.467 30.300 -0.090 0.000 0.865 20 R HN 0.590 nan 8.270 nan 0.000 0.469 21 E N -0.205 119.808 120.200 -0.311 0.000 2.482 21 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 21 E C 0.467 176.720 176.600 -0.578 0.000 1.047 21 E CA 0.987 57.097 56.400 -0.483 0.000 0.869 21 E CB 0.044 29.347 29.700 -0.661 0.000 0.836 21 E HN 0.542 nan 8.360 nan 0.000 0.520 22 Y N 0.212 120.483 120.300 -0.049 0.000 2.563 22 Y HA 0.405 4.955 4.550 -0.000 0.000 0.250 22 Y C 0.771 176.651 175.900 -0.033 0.000 1.126 22 Y CA -0.544 57.536 58.100 -0.034 0.000 1.231 22 Y CB 1.037 39.482 38.460 -0.026 0.000 1.288 22 Y HN -0.141 nan 8.280 nan 0.000 0.537 23 I N 1.048 121.634 120.570 0.027 0.000 2.465 23 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 23 I C -0.278 175.839 176.117 0.000 0.000 1.014 23 I CA -0.731 60.571 61.300 0.003 0.000 1.093 23 I CB 2.132 40.037 38.000 -0.158 0.000 1.267 23 I HN -0.053 nan 8.210 nan 0.000 0.431 24 T N 0.581 115.158 114.554 0.039 0.000 2.916 24 T HA 0.687 5.037 4.350 -0.000 0.000 0.292 24 T C 0.495 175.217 174.700 0.038 0.000 1.055 24 T CA -0.203 61.912 62.100 0.026 0.000 1.009 24 T CB 1.838 70.722 68.868 0.027 0.000 1.118 24 T HN 1.145 nan 8.240 nan 0.000 0.497 25 G N 1.291 110.105 108.800 0.024 0.000 2.212 25 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.255 25 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.255 25 G C -0.065 174.848 174.900 0.020 0.000 1.062 25 G CA -0.024 45.092 45.100 0.027 0.000 0.815 25 G HN 1.007 nan 8.290 nan 0.000 0.497 26 I N 1.077 121.650 120.570 0.005 0.000 2.352 26 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 26 I C -1.356 174.751 176.117 -0.017 0.000 1.036 26 I CA -1.983 59.310 61.300 -0.012 0.000 1.336 26 I CB 0.786 38.768 38.000 -0.029 0.000 1.407 26 I HN -0.066 nan 8.210 nan 0.000 0.497 27 P HA 0.091 nan 4.420 nan 0.000 0.267 27 P C 0.311 177.604 177.300 -0.012 0.000 1.200 27 P CA -0.185 62.911 63.100 -0.007 0.000 0.772 27 P CB 0.502 32.201 31.700 -0.001 0.000 0.855 28 G N 1.082 109.902 108.800 0.035 0.000 2.636 28 G HA2 0.245 4.205 3.960 -0.000 0.000 0.246 28 G HA3 0.245 4.205 3.960 -0.000 0.000 0.246 28 G C -0.162 174.811 174.900 0.121 0.000 1.216 28 G CA -0.325 44.807 45.100 0.054 0.000 0.854 28 G HN 0.507 nan 8.290 nan 0.000 0.572 29 S N -0.600 115.181 115.700 0.135 0.000 2.505 29 S HA 0.156 4.626 4.470 -0.000 0.000 0.276 29 S C 1.361 176.088 174.600 0.210 0.000 1.274 29 S CA -0.532 57.829 58.200 0.268 0.000 1.053 29 S CB 0.628 63.925 63.200 0.163 0.000 0.919 29 S HN 0.536 nan 8.310 nan 0.000 0.490 30 K N 3.726 124.235 120.400 0.182 0.000 2.504 30 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 30 K C 0.095 176.671 176.600 -0.039 0.000 1.036 30 K CA 0.448 56.709 56.287 -0.043 0.000 0.984 30 K CB -0.137 32.204 32.500 -0.264 0.000 0.788 30 K HN 0.656 nan 8.250 nan 0.000 0.488 31 I N 1.687 122.251 120.570 -0.010 0.000 2.578 31 I HA -0.090 4.080 4.170 -0.000 0.000 0.286 31 I C 1.507 177.606 176.117 -0.031 0.000 1.126 31 I CA -0.413 60.848 61.300 -0.066 0.000 1.380 31 I CB 1.017 38.932 38.000 -0.141 0.000 1.408 31 I HN 0.125 nan 8.210 nan 0.000 0.532 32 A N 6.533 129.331 122.820 -0.037 0.000 1.845 32 A HA -0.131 4.188 4.320 -0.000 0.000 0.215 32 A C 0.696 178.294 177.584 0.023 0.000 1.195 32 A CA 1.466 53.503 52.037 -0.001 0.000 0.616 32 A CB -0.135 18.863 19.000 -0.004 0.000 0.832 32 A HN 0.815 nan 8.150 nan 0.000 0.443 33 Q N -4.142 115.654 119.800 -0.008 0.000 2.435 33 Q HA 0.605 4.945 4.340 -0.000 0.000 0.282 33 Q C -0.549 175.434 176.000 -0.028 0.000 1.020 33 Q CA -0.513 55.322 55.803 0.053 0.000 0.820 33 Q CB 1.070 29.852 28.738 0.073 0.000 1.436 33 Q HN 0.364 nan 8.270 nan 0.000 0.395 34 H N -0.366 118.708 119.070 0.007 0.000 2.486 34 H HA 0.231 4.787 4.556 -0.000 0.000 0.287 34 H C -0.358 175.017 175.328 0.079 0.000 1.010 34 H CA 0.411 56.455 56.048 -0.008 0.000 1.324 34 H CB 0.781 30.492 29.762 -0.084 0.000 1.446 34 H HN 0.175 nan 8.280 nan 0.000 0.537 35 K N 1.434 121.958 120.400 0.205 0.000 2.248 35 K HA 0.345 4.665 4.320 -0.000 0.000 0.281 35 K C -0.521 176.147 176.600 0.113 0.000 1.054 35 K CA 0.104 56.485 56.287 0.158 0.000 0.903 35 K CB 1.467 34.046 32.500 0.133 0.000 1.077 35 K HN 0.189 nan 8.250 nan 0.000 0.474 36 M N 0.013 119.681 119.600 0.114 0.000 2.727 36 M HA 0.469 4.949 4.480 -0.000 0.000 0.300 36 M C 0.783 177.067 176.300 -0.028 0.000 1.246 36 M CA -0.219 55.130 55.300 0.082 0.000 0.835 36 M CB 2.142 34.837 32.600 0.159 0.000 1.755 36 M HN 0.827 nan 8.290 nan 0.000 0.473 37 G N 1.060 109.745 108.800 -0.191 0.000 2.531 37 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.274 37 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.274 37 G C -0.470 174.215 174.900 -0.358 0.000 1.159 37 G CA -0.380 44.294 45.100 -0.710 0.000 0.969 37 G HN 0.682 nan 8.290 nan 0.000 0.554 38 R N 1.633 121.951 120.500 -0.303 0.000 2.565 38 R HA 0.270 4.610 4.340 -0.000 0.000 0.286 38 R C 1.597 177.879 176.300 -0.029 0.000 1.256 38 R CA 0.277 56.312 56.100 -0.108 0.000 1.238 38 R CB 0.432 30.709 30.300 -0.038 0.000 1.153 38 R HN 0.672 nan 8.270 nan 0.000 0.553 39 K N 0.735 121.122 120.400 -0.022 0.000 2.439 39 K HA -0.141 4.179 4.320 -0.000 0.000 0.197 39 K C 1.002 177.611 176.600 0.014 0.000 1.041 39 K CA 0.952 57.245 56.287 0.011 0.000 0.970 39 K CB 0.253 32.767 32.500 0.024 0.000 0.773 39 K HN 0.430 nan 8.250 nan 0.000 0.479 40 Q N 1.219 121.022 119.800 0.006 0.000 2.187 40 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 40 Q C 0.594 176.596 176.000 0.004 0.000 0.957 40 Q CA 0.685 56.490 55.803 0.004 0.000 0.857 40 Q CB 0.146 28.882 28.738 -0.002 0.000 0.929 40 Q HN 0.242 nan 8.270 nan 0.000 0.453 41 K N 1.198 121.608 120.400 0.015 0.000 2.168 41 K HA 0.039 4.359 4.320 -0.000 0.000 0.258 41 K C -0.729 175.888 176.600 0.030 0.000 1.010 41 K CA -0.410 55.886 56.287 0.016 0.000 0.929 41 K CB 0.747 33.270 32.500 0.038 0.000 0.998 41 K HN -0.131 nan 8.250 nan 0.000 0.479 42 D N 0.960 121.360 120.400 -0.000 0.000 2.312 42 D HA 0.149 4.789 4.640 -0.000 0.000 0.248 42 D C 0.610 176.909 176.300 -0.001 0.000 1.086 42 D CA -0.132 53.856 54.000 -0.018 0.000 0.948 42 D CB 1.626 42.404 40.800 -0.037 0.000 1.162 42 D HN 0.628 nan 8.370 nan 0.000 0.446 43 A N 0.984 123.716 122.820 -0.146 0.000 1.968 43 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 43 A C 1.354 178.864 177.584 -0.124 0.000 1.169 43 A CA 1.088 52.876 52.037 -0.414 0.000 0.638 43 A CB -0.145 18.302 19.000 -0.923 0.000 0.812 43 A HN 0.491 nan 8.150 nan 0.000 0.446 44 D N 0.268 120.633 120.400 -0.058 0.000 2.371 44 D HA -0.070 4.570 4.640 -0.000 0.000 0.221 44 D C 0.115 176.421 176.300 0.010 0.000 0.986 44 D CA 0.709 54.714 54.000 0.008 0.000 0.899 44 D CB -0.186 40.612 40.800 -0.003 0.000 0.902 44 D HN 0.355 nan 8.370 nan 0.000 0.530 45 D N -0.396 119.981 120.400 -0.038 0.000 2.336 45 D HA -0.017 4.623 4.640 -0.000 0.000 0.229 45 D C -0.256 175.844 176.300 -0.332 0.000 1.061 45 D CA 0.355 54.241 54.000 -0.189 0.000 0.875 45 D CB -0.090 40.538 40.800 -0.287 0.000 0.904 45 D HN 0.295 nan 8.370 nan 0.000 0.525 46 Y N -0.850 119.470 120.300 0.034 0.000 2.409 46 Y HA 0.308 4.858 4.550 -0.000 0.000 0.343 46 Y C -1.509 174.448 175.900 0.095 0.000 0.973 46 Y CA -2.133 56.018 58.100 0.085 0.000 1.064 46 Y CB 1.985 40.540 38.460 0.157 0.000 1.207 46 Y HN -0.209 nan 8.280 nan 0.000 0.452 47 P HA -0.036 nan 4.420 nan 0.000 0.220 47 P C -0.509 176.889 177.300 0.165 0.000 1.152 47 P CA 0.886 64.078 63.100 0.153 0.000 0.812 47 P CB 0.475 32.240 31.700 0.109 0.000 0.792 48 V N 0.490 120.523 119.914 0.199 0.000 2.513 48 V HA 0.386 4.506 4.120 -0.000 0.000 0.299 48 V C -0.188 176.000 176.094 0.158 0.000 1.035 48 V CA -0.538 61.849 62.300 0.145 0.000 0.889 48 V CB 1.701 33.580 31.823 0.093 0.000 0.988 48 V HN -0.062 nan 8.190 nan 0.000 0.440 49 Q N 4.514 124.378 119.800 0.105 0.000 2.337 49 Q HA 0.600 4.940 4.340 -0.000 0.000 0.264 49 Q C -1.727 174.264 176.000 -0.016 0.000 1.007 49 Q CA -0.373 55.446 55.803 0.025 0.000 0.727 49 Q CB 1.508 30.332 28.738 0.144 0.000 1.256 49 Q HN 0.788 nan 8.270 nan 0.000 0.467 50 I N 2.081 122.621 120.570 -0.051 0.000 2.433 50 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 50 I C -0.348 175.907 176.117 0.230 0.000 1.001 50 I CA -0.652 60.695 61.300 0.079 0.000 1.119 50 I CB 2.197 40.240 38.000 0.072 0.000 1.289 50 I HN 0.472 nan 8.210 nan 0.000 0.438 51 S N 5.497 121.315 115.700 0.197 0.000 2.568 51 S HA 0.598 5.068 4.470 -0.000 0.000 0.302 51 S C -0.822 173.733 174.600 -0.074 0.000 1.082 51 S CA -0.583 57.672 58.200 0.092 0.000 1.009 51 S CB 2.227 65.435 63.200 0.014 0.000 1.069 51 S HN 0.406 nan 8.310 nan 0.000 0.500 52 L N 2.917 123.889 121.223 -0.418 0.000 2.265 52 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 52 L C -1.266 175.506 176.870 -0.164 0.000 1.033 52 L CA -0.102 54.486 54.840 -0.420 0.000 0.814 52 L CB 0.019 41.667 42.059 -0.686 0.000 1.203 52 L HN 0.583 nan 8.230 nan 0.000 0.423 53 I N 5.733 126.252 120.570 -0.084 0.000 2.339 53 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 53 I C -0.264 175.824 176.117 -0.049 0.000 0.994 53 I CA -0.922 60.346 61.300 -0.054 0.000 1.191 53 I CB 1.799 39.780 38.000 -0.030 0.000 1.343 53 I HN 0.226 nan 8.210 nan 0.000 0.458 54 V N 7.197 127.084 119.914 -0.046 0.000 2.479 54 V HA 0.014 4.134 4.120 -0.000 0.000 0.281 54 V C 1.221 177.293 176.094 -0.036 0.000 1.031 54 V CA 0.369 62.645 62.300 -0.039 0.000 1.038 54 V CB 0.853 32.654 31.823 -0.036 0.000 0.981 54 V HN 0.785 nan 8.190 nan 0.000 0.478 55 E N 3.525 123.700 120.200 -0.043 0.000 2.478 55 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 55 E C 0.085 176.668 176.600 -0.028 0.000 1.045 55 E CA 0.276 56.653 56.400 -0.038 0.000 0.868 55 E CB 0.502 30.171 29.700 -0.052 0.000 0.885 55 E HN 0.726 nan 8.360 nan 0.000 0.505 56 E N 0.329 120.515 120.200 -0.024 0.000 2.340 56 E HA 0.229 4.579 4.350 -0.000 0.000 0.273 56 E C -1.080 175.514 176.600 -0.008 0.000 0.891 56 E CA -0.443 55.948 56.400 -0.015 0.000 0.757 56 E CB 2.173 31.864 29.700 -0.015 0.000 1.231 56 E HN -0.168 nan 8.360 nan 0.000 0.439 57 T N 1.866 116.418 114.554 -0.003 0.000 2.834 57 T HA 0.327 4.677 4.350 -0.000 0.000 0.298 57 T C 0.036 174.741 174.700 0.008 0.000 0.966 57 T CA -0.223 61.879 62.100 0.003 0.000 1.141 57 T CB 0.122 68.993 68.868 0.006 0.000 0.905 57 T HN 0.346 nan 8.240 nan 0.000 0.535 58 V N 1.589 121.511 119.914 0.012 0.000 3.130 58 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 58 V C -1.582 174.530 176.094 0.031 0.000 1.413 58 V CA -1.284 61.029 62.300 0.021 0.000 1.053 58 V CB 2.268 34.102 31.823 0.018 0.000 1.075 58 V HN 0.633 nan 8.190 nan 0.000 0.465 59 Q N 1.097 120.923 119.800 0.044 0.000 2.339 59 Q HA 0.646 4.986 4.340 -0.000 0.000 0.268 59 Q C -1.604 174.428 176.000 0.055 0.000 1.027 59 Q CA -0.420 55.417 55.803 0.056 0.000 0.759 59 Q CB 2.255 31.041 28.738 0.081 0.000 1.244 59 Q HN 0.674 nan 8.270 nan 0.000 0.464 60 L N 3.481 124.726 121.223 0.037 0.000 2.262 60 L HA 0.475 4.815 4.340 -0.000 0.000 0.288 60 L C 0.309 177.202 176.870 0.039 0.000 1.035 60 L CA -0.686 54.173 54.840 0.032 0.000 0.820 60 L CB 0.665 42.726 42.059 0.004 0.000 1.204 60 L HN 0.341 nan 8.230 nan 0.000 0.424 61 R N 1.879 122.412 120.500 0.056 0.000 2.643 61 R HA 0.017 4.356 4.340 -0.000 0.000 0.270 61 R C 1.269 177.650 176.300 0.135 0.000 1.061 61 R CA -0.502 55.651 56.100 0.087 0.000 1.107 61 R CB 0.491 30.837 30.300 0.077 0.000 0.999 61 R HN 0.644 nan 8.270 nan 0.000 0.460 62 H N 1.775 120.814 119.070 -0.053 0.000 2.492 62 H HA -0.091 4.465 4.556 -0.000 0.000 0.296 62 H C 1.558 176.860 175.328 -0.043 0.000 1.095 62 H CA 1.624 57.641 56.048 -0.052 0.000 1.281 62 H CB -0.590 29.145 29.762 -0.046 0.000 1.374 62 H HN 0.790 nan 8.280 nan 0.000 0.545 63 G N 0.031 108.662 108.800 -0.282 0.000 2.408 63 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 63 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 63 G C 1.895 176.726 174.900 -0.114 0.000 1.150 63 G CA 0.781 45.705 45.100 -0.293 0.000 0.776 63 G HN 0.502 nan 8.290 nan 0.000 0.542 64 S N 0.114 115.789 115.700 -0.041 0.000 2.371 64 S HA 0.015 4.485 4.470 -0.000 0.000 0.224 64 S C 2.288 176.894 174.600 0.010 0.000 1.029 64 S CA 0.315 58.514 58.200 -0.003 0.000 0.978 64 S CB -0.159 63.055 63.200 0.023 0.000 0.833 64 S HN 0.123 nan 8.310 nan 0.000 0.466 65 L N 1.948 123.169 121.223 -0.004 0.000 1.990 65 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 65 L C 2.569 179.448 176.870 0.015 0.000 1.072 65 L CA 1.896 56.732 54.840 -0.007 0.000 0.755 65 L CB -1.553 40.459 42.059 -0.077 0.000 0.889 65 L HN 0.299 nan 8.230 nan 0.000 0.432 66 E N -0.180 119.994 120.200 -0.044 0.000 2.077 66 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 66 E C 2.133 178.718 176.600 -0.026 0.000 0.989 66 E CA 1.625 57.994 56.400 -0.052 0.000 0.800 66 E CB -0.201 29.442 29.700 -0.096 0.000 0.746 66 E HN 0.362 nan 8.360 nan 0.000 0.452 67 A N 0.195 122.999 122.820 -0.027 0.000 1.930 67 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 67 A C 2.421 180.002 177.584 -0.005 0.000 1.175 67 A CA 2.294 54.319 52.037 -0.020 0.000 0.627 67 A CB -0.901 18.085 19.000 -0.022 0.000 0.815 67 A HN 0.446 nan 8.150 nan 0.000 0.443 68 S N -0.719 115.002 115.700 0.036 0.000 2.395 68 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 68 S C 2.094 176.679 174.600 -0.024 0.000 1.027 68 S CA 0.921 59.145 58.200 0.040 0.000 0.965 68 S CB -0.446 62.843 63.200 0.149 0.000 0.812 68 S HN 0.554 nan 8.310 nan 0.000 0.482 69 R N 0.498 121.055 120.500 0.094 0.000 2.073 69 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 69 R C 2.327 178.588 176.300 -0.066 0.000 1.134 69 R CA 1.499 57.608 56.100 0.016 0.000 0.952 69 R CB -0.713 29.700 30.300 0.189 0.000 0.850 69 R HN 0.477 nan 8.270 nan 0.000 0.433 70 L N 1.126 122.331 121.223 -0.031 0.000 2.017 70 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 70 L C 2.444 179.283 176.870 -0.052 0.000 1.073 70 L CA 2.455 57.274 54.840 -0.035 0.000 0.745 70 L CB -0.763 41.279 42.059 -0.029 0.000 0.894 70 L HN 0.304 nan 8.230 nan 0.000 0.432 71 S N -1.060 114.603 115.700 -0.062 0.000 2.447 71 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 71 S C 1.929 176.472 174.600 -0.094 0.000 1.006 71 S CA 0.788 58.945 58.200 -0.071 0.000 0.957 71 S CB -0.572 62.582 63.200 -0.076 0.000 0.773 71 S HN 0.489 nan 8.310 nan 0.000 0.507 72 A N 2.494 125.232 122.820 -0.137 0.000 1.850 72 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 72 A C 2.220 179.727 177.584 -0.129 0.000 1.208 72 A CA 0.997 52.934 52.037 -0.166 0.000 0.609 72 A CB -1.063 17.767 19.000 -0.284 0.000 0.860 72 A HN 0.632 nan 8.150 nan 0.000 0.448 73 N N -0.450 118.181 118.700 -0.115 0.000 2.166 73 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 73 N C 2.020 177.495 175.510 -0.058 0.000 1.019 73 N CA 1.070 54.079 53.050 -0.068 0.000 0.856 73 N CB -0.170 38.323 38.487 0.009 0.000 0.993 73 N HN 0.456 nan 8.380 nan 0.000 0.426 74 R N -0.327 120.149 120.500 -0.041 0.000 2.120 74 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 74 R C 2.034 178.303 176.300 -0.052 0.000 1.123 74 R CA 1.397 57.476 56.100 -0.034 0.000 0.975 74 R CB -0.268 30.017 30.300 -0.024 0.000 0.866 74 R HN 0.390 nan 8.270 nan 0.000 0.446 75 H N 0.118 119.099 119.070 -0.148 0.000 2.395 75 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 75 H C 1.938 177.125 175.328 -0.235 0.000 1.070 75 H CA 1.494 57.438 56.048 -0.173 0.000 1.356 75 H CB -0.054 29.603 29.762 -0.175 0.000 1.401 75 H HN 0.106 nan 8.280 nan 0.000 0.524 76 L N -0.187 120.864 121.223 -0.288 0.000 2.046 76 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 76 L C 2.364 178.989 176.870 -0.408 0.000 1.077 76 L CA 1.219 55.753 54.840 -0.509 0.000 0.747 76 L CB -0.372 41.192 42.059 -0.825 0.000 0.896 76 L HN 0.355 nan 8.230 nan 0.000 0.432 77 I N -0.029 120.413 120.570 -0.212 0.000 2.286 77 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 77 I C 2.722 178.753 176.117 -0.143 0.000 1.115 77 I CA 1.349 62.603 61.300 -0.078 0.000 1.392 77 I CB -0.244 37.750 38.000 -0.010 0.000 1.065 77 I HN 0.287 nan 8.210 nan 0.000 0.418 78 K N 0.662 120.927 120.400 -0.224 0.000 2.062 78 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 78 K C 1.869 178.277 176.600 -0.321 0.000 1.051 78 K CA 1.208 57.350 56.287 -0.242 0.000 0.941 78 K CB 0.186 32.533 32.500 -0.255 0.000 0.719 78 K HN 0.173 nan 8.250 nan 0.000 0.440 79 E N 0.269 120.171 120.200 -0.496 0.000 2.250 79 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 79 E C 1.581 177.925 176.600 -0.426 0.000 0.986 79 E CA 0.622 56.665 56.400 -0.595 0.000 0.849 79 E CB 0.401 29.474 29.700 -1.045 0.000 0.797 79 E HN 0.362 nan 8.360 nan 0.000 0.482 80 L N -0.416 120.629 121.223 -0.297 0.000 2.766 80 L HA 0.337 4.677 4.340 -0.000 0.000 0.242 80 L C 0.701 177.558 176.870 -0.021 0.000 1.136 80 L CA 0.011 54.779 54.840 -0.121 0.000 0.933 80 L CB 0.244 42.272 42.059 -0.051 0.000 1.241 80 L HN 0.016 nan 8.230 nan 0.000 0.522 81 G N 1.052 109.819 108.800 -0.055 0.000 2.733 81 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 81 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 81 G C 0.285 175.210 174.900 0.042 0.000 1.373 81 G CA -0.337 44.756 45.100 -0.012 0.000 0.838 81 G HN 0.347 nan 8.290 nan 0.000 0.588 82 E N 0.373 120.588 120.200 0.025 0.000 2.396 82 E HA -0.091 4.259 4.350 -0.000 0.000 0.200 82 E C 1.221 177.847 176.600 0.045 0.000 1.023 82 E CA 1.512 57.935 56.400 0.038 0.000 0.857 82 E CB 0.085 29.794 29.700 0.015 0.000 0.775 82 E HN 0.637 nan 8.360 nan 0.000 0.525 83 E N -0.197 120.029 120.200 0.043 0.000 3.729 83 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 83 E C -0.005 176.617 176.600 0.036 0.000 1.005 83 E CA -0.451 55.959 56.400 0.016 0.000 1.356 83 E CB 1.218 30.921 29.700 0.004 0.000 1.138 83 E HN 0.103 nan 8.360 nan 0.000 0.450 84 G N 0.579 109.449 108.800 0.116 0.000 2.699 84 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.246 84 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.246 84 G C -0.044 174.946 174.900 0.149 0.000 1.219 84 G CA -0.294 44.916 45.100 0.182 0.000 0.866 84 G HN 0.104 nan 8.290 nan 0.000 0.572 85 D N -0.160 120.363 120.400 0.206 0.000 2.713 85 D HA 0.321 4.961 4.640 -0.000 0.000 0.229 85 D C -0.425 176.114 176.300 0.397 0.000 1.136 85 D CA -0.188 53.959 54.000 0.246 0.000 1.010 85 D CB -0.601 40.326 40.800 0.213 0.000 1.084 85 D HN 0.371 nan 8.370 nan 0.000 0.495 86 Y N -1.523 118.857 120.300 0.134 0.000 2.689 86 Y HA 0.612 5.162 4.550 -0.000 0.000 0.333 86 Y C -1.597 174.255 175.900 -0.080 0.000 1.190 86 Y CA -1.443 56.604 58.100 -0.089 0.000 1.063 86 Y CB 1.136 39.543 38.460 -0.088 0.000 1.294 86 Y HN -0.038 nan 8.280 nan 0.000 0.466 87 K N 2.247 122.587 120.400 -0.100 0.000 2.606 87 K HA 0.470 4.790 4.320 -0.000 0.000 0.259 87 K C -2.149 174.594 176.600 0.240 0.000 1.001 87 K CA -0.727 55.541 56.287 -0.032 0.000 0.881 87 K CB 1.864 34.353 32.500 -0.018 0.000 1.288 87 K HN 0.991 nan 8.250 nan 0.000 0.452 88 M N 2.104 121.872 119.600 0.281 0.000 2.537 88 M HA 0.475 4.955 4.480 -0.000 0.000 0.324 88 M C -1.275 175.197 176.300 0.286 0.000 1.187 88 M CA -0.074 55.394 55.300 0.280 0.000 0.993 88 M CB 2.472 35.228 32.600 0.259 0.000 1.666 88 M HN 0.788 nan 8.290 nan 0.000 0.461 89 T N 3.861 118.605 114.554 0.317 0.000 2.921 89 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 89 T C -1.529 173.350 174.700 0.298 0.000 1.013 89 T CA -0.594 61.685 62.100 0.298 0.000 0.990 89 T CB 1.560 70.607 68.868 0.297 0.000 1.023 89 T HN 0.588 nan 8.240 nan 0.000 0.447 90 L N 4.725 126.070 121.223 0.204 0.000 2.283 90 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 90 L C 1.497 178.394 176.870 0.045 0.000 1.033 90 L CA -0.420 54.391 54.840 -0.049 0.000 0.848 90 L CB 0.337 42.274 42.059 -0.203 0.000 1.226 90 L HN 0.610 nan 8.230 nan 0.000 0.429 91 R N 1.822 122.330 120.500 0.013 0.000 2.236 91 R HA 0.105 4.445 4.340 -0.000 0.000 0.208 91 R C -0.084 176.313 176.300 0.163 0.000 1.036 91 R CA 0.177 56.351 56.100 0.123 0.000 1.001 91 R CB -0.288 30.075 30.300 0.104 0.000 0.896 91 R HN 0.351 nan 8.270 nan 0.000 0.464 92 K N 1.303 121.712 120.400 0.014 0.000 2.118 92 K HA 0.325 4.645 4.320 -0.000 0.000 0.267 92 K C -0.809 175.793 176.600 0.004 0.000 0.991 92 K CA -0.495 55.831 56.287 0.065 0.000 0.916 92 K CB 0.769 33.243 32.500 -0.043 0.000 1.041 92 K HN -0.117 nan 8.250 nan 0.000 0.455 93 F N 2.153 122.075 119.950 -0.048 0.000 2.551 93 F HA 0.284 4.811 4.527 -0.000 0.000 0.316 93 F C -1.764 173.840 175.800 -0.327 0.000 1.089 93 F CA -2.303 55.585 58.000 -0.187 0.000 0.915 93 F CB 1.946 40.693 39.000 -0.422 0.000 1.186 93 F HN 0.304 nan 8.300 nan 0.000 0.456 94 P HA 0.079 nan 4.420 nan 0.000 0.249 94 P C 0.125 177.349 177.300 -0.125 0.000 1.737 94 P CA 0.251 63.300 63.100 -0.084 0.000 1.128 94 P CB -0.039 31.637 31.700 -0.039 0.000 1.942 95 H N 0.259 119.373 119.070 0.074 0.000 2.448 95 H HA -0.001 4.555 4.556 -0.000 0.000 0.292 95 H C 0.969 176.308 175.328 0.019 0.000 1.035 95 H CA 0.657 56.728 56.048 0.038 0.000 1.349 95 H CB 0.069 29.852 29.762 0.034 0.000 1.425 95 H HN 0.365 nan 8.280 nan 0.000 0.539 96 Q N 1.885 121.772 119.800 0.145 0.000 2.289 96 Q HA 0.146 4.486 4.340 -0.000 0.000 0.273 96 Q C -0.854 175.195 176.000 0.080 0.000 1.029 96 Q CA -0.066 55.808 55.803 0.119 0.000 0.896 96 Q CB 0.590 29.396 28.738 0.115 0.000 1.182 96 Q HN -0.048 nan 8.270 nan 0.000 0.385 97 V N 6.562 126.552 119.914 0.127 0.000 2.432 97 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 97 V C 0.033 176.256 176.094 0.216 0.000 1.043 97 V CA -0.525 61.852 62.300 0.128 0.000 0.925 97 V CB 0.776 32.649 31.823 0.083 0.000 0.985 97 V HN 0.716 nan 8.190 nan 0.000 0.466 98 L N 6.020 127.271 121.223 0.047 0.000 2.322 98 L HA 0.663 5.003 4.340 -0.000 0.000 0.279 98 L C 0.280 177.156 176.870 0.012 0.000 1.036 98 L CA -0.611 54.223 54.840 -0.009 0.000 0.807 98 L CB 1.284 43.147 42.059 -0.325 0.000 1.226 98 L HN 0.597 nan 8.230 nan 0.000 0.433 99 R N 1.213 121.744 120.500 0.051 0.000 2.875 99 R HA 0.696 5.036 4.340 -0.000 0.000 0.251 99 R C -1.016 175.343 176.300 0.098 0.000 1.123 99 R CA -0.922 55.176 56.100 -0.004 0.000 1.064 99 R CB 2.050 32.214 30.300 -0.227 0.000 1.205 99 R HN 0.562 nan 8.270 nan 0.000 0.503 100 E N 0.804 121.022 120.200 0.030 0.000 2.343 100 E HA 0.082 4.432 4.350 -0.000 0.000 0.286 100 E C -1.559 175.040 176.600 -0.003 0.000 0.915 100 E CA -0.552 55.881 56.400 0.054 0.000 0.784 100 E CB 1.372 31.140 29.700 0.115 0.000 1.251 100 E HN 0.438 nan 8.360 nan 0.000 0.407 101 N N 4.430 123.116 118.700 -0.024 0.000 2.968 101 N HA 0.062 4.802 4.740 -0.000 0.000 0.271 101 N C -0.780 174.731 175.510 0.002 0.000 1.174 101 N CA -0.054 52.984 53.050 -0.019 0.000 1.096 101 N CB 0.152 38.620 38.487 -0.033 0.000 1.403 101 N HN 0.400 nan 8.380 nan 0.000 0.522 115 G N 1.533 110.339 108.800 0.010 0.000 3.009 115 G HA2 0.185 4.145 3.960 -0.000 0.000 0.193 115 G HA3 0.185 4.145 3.960 -0.000 0.000 0.193 115 G C 0.372 175.276 174.900 0.007 0.000 1.636 115 G CA -0.295 44.809 45.100 0.006 0.000 0.832 115 G HN 0.378 nan 8.290 nan 0.000 0.795 116 M N 1.357 120.960 119.600 0.006 0.000 2.563 116 M HA 0.302 4.782 4.480 -0.000 0.000 0.231 116 M C 1.027 177.337 176.300 0.016 0.000 1.136 116 M CA -0.145 55.159 55.300 0.008 0.000 1.026 116 M CB -0.599 32.003 32.600 0.003 0.000 1.597 116 M HN 0.300 nan 8.290 nan 0.000 0.495 117 R N 1.077 121.587 120.500 0.017 0.000 2.298 117 R HA 0.385 4.725 4.340 -0.000 0.000 0.310 117 R C 0.414 176.733 176.300 0.032 0.000 1.068 117 R CA 0.651 56.764 56.100 0.021 0.000 0.957 117 R CB 0.393 30.703 30.300 0.017 0.000 1.003 117 R HN 0.295 nan 8.270 nan 0.000 0.454 118 A N 3.154 125.998 122.820 0.040 0.000 2.687 118 A HA -0.248 4.072 4.320 -0.000 0.000 0.299 118 A C 1.066 178.699 177.584 0.082 0.000 1.497 118 A CA 0.994 53.066 52.037 0.059 0.000 0.751 118 A CB -1.844 17.185 19.000 0.047 0.000 1.048 118 A HN 1.012 nan 8.150 nan 0.000 0.464 119 A N -0.916 121.949 122.820 0.076 0.000 2.239 119 A HA 0.356 4.676 4.320 -0.000 0.000 0.209 119 A C 0.558 178.189 177.584 0.079 0.000 1.171 119 A CA 0.632 52.705 52.037 0.060 0.000 0.768 119 A CB -0.357 18.659 19.000 0.027 0.000 0.790 119 A HN 1.585 nan 8.150 nan 0.000 0.478 120 F N 1.701 121.645 119.950 -0.010 0.000 2.546 120 F HA 0.374 4.901 4.527 -0.000 0.000 0.388 120 F C 1.232 177.031 175.800 -0.002 0.000 1.051 120 F CA -0.120 57.870 58.000 -0.017 0.000 1.130 120 F CB -0.001 38.991 39.000 -0.013 0.000 1.044 120 F HN 0.182 nan 8.300 nan 0.000 0.553 121 G N 5.880 114.480 108.800 -0.333 0.000 2.664 121 G HA2 0.189 4.149 3.960 -0.000 0.000 0.242 121 G HA3 0.189 4.149 3.960 -0.000 0.000 0.242 121 G C -0.831 174.014 174.900 -0.091 0.000 1.225 121 G CA -0.824 44.167 45.100 -0.181 0.000 0.849 121 G HN 0.824 nan 8.290 nan 0.000 0.581 122 K N -0.624 119.778 120.400 0.004 0.000 2.098 122 K HA 0.518 4.838 4.320 -0.000 0.000 0.258 122 K C -0.691 175.940 176.600 0.051 0.000 0.973 122 K CA -0.983 55.343 56.287 0.064 0.000 0.898 122 K CB 1.475 34.015 32.500 0.067 0.000 1.057 122 K HN 0.116 nan 8.250 nan 0.000 0.447 123 I N 2.913 123.536 120.570 0.089 0.000 2.587 123 I HA -0.129 4.041 4.170 -0.000 0.000 0.284 123 I C 0.946 177.082 176.117 0.032 0.000 1.134 123 I CA 0.234 61.581 61.300 0.078 0.000 1.410 123 I CB 1.014 39.075 38.000 0.101 0.000 1.392 123 I HN 0.695 nan 8.210 nan 0.000 0.545 124 V N 3.139 123.051 119.914 -0.002 0.000 3.612 124 V HA 0.792 4.912 4.120 -0.000 0.000 0.268 124 V C 0.706 176.754 176.094 -0.077 0.000 1.365 124 V CA 0.729 63.013 62.300 -0.027 0.000 1.044 124 V CB -0.102 31.710 31.823 -0.020 0.000 0.820 124 V HN 0.827 nan 8.190 nan 0.000 0.444 125 G N 0.310 109.029 108.800 -0.136 0.000 2.341 125 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 125 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 125 G C -0.780 173.954 174.900 -0.277 0.000 1.274 125 G CA 0.268 45.226 45.100 -0.236 0.000 0.853 125 G HN 0.814 nan 8.290 nan 0.000 0.493 126 T N -2.730 111.568 114.554 -0.428 0.000 2.883 126 T HA 0.969 5.319 4.350 -0.000 0.000 0.296 126 T C -0.362 174.234 174.700 -0.174 0.000 1.117 126 T CA 0.036 61.972 62.100 -0.272 0.000 1.006 126 T CB 1.816 70.516 68.868 -0.280 0.000 1.191 126 T HN 2.350 nan 8.240 nan 0.000 0.508 127 A N 0.224 123.005 122.820 -0.065 0.000 2.606 127 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 127 A C -0.843 176.753 177.584 0.020 0.000 1.082 127 A CA -0.729 51.306 52.037 -0.004 0.000 0.685 127 A CB 1.150 20.159 19.000 0.015 0.000 1.284 127 A HN 1.668 nan 8.150 nan 0.000 0.408 128 A N 1.072 123.907 122.820 0.024 0.000 2.292 128 A HA 0.699 5.019 4.320 -0.000 0.000 0.319 128 A C -0.020 177.591 177.584 0.045 0.000 1.206 128 A CA -0.556 51.501 52.037 0.034 0.000 0.835 128 A CB 0.430 19.431 19.000 0.002 0.000 1.164 128 A HN 0.704 nan 8.150 nan 0.000 0.505 129 R N 1.706 122.248 120.500 0.070 0.000 2.202 129 R HA 0.459 4.799 4.340 -0.000 0.000 0.334 129 R C -1.218 175.109 176.300 0.044 0.000 1.036 129 R CA -0.191 55.945 56.100 0.059 0.000 0.878 129 R CB 1.120 31.462 30.300 0.070 0.000 1.067 129 R HN 0.463 nan 8.270 nan 0.000 0.457 130 V N 4.324 124.252 119.914 0.024 0.000 2.487 130 V HA 0.181 4.301 4.120 -0.000 0.000 0.298 130 V C -0.081 176.018 176.094 0.008 0.000 1.028 130 V CA -1.016 61.289 62.300 0.009 0.000 0.860 130 V CB 1.760 33.573 31.823 -0.017 0.000 0.991 130 V HN 0.614 nan 8.190 nan 0.000 0.427 131 Q N 2.427 122.232 119.800 0.009 0.000 2.306 131 Q HA 0.586 4.926 4.340 -0.000 0.000 0.241 131 Q C 0.377 176.376 176.000 -0.002 0.000 0.948 131 Q CA -0.325 55.482 55.803 0.007 0.000 0.886 131 Q CB 1.629 30.373 28.738 0.010 0.000 1.227 131 Q HN 0.892 nan 8.270 nan 0.000 0.457 132 A N 0.375 123.193 122.820 -0.003 0.000 2.531 132 A HA 0.402 4.722 4.320 -0.000 0.000 0.236 132 A C 1.206 178.785 177.584 -0.008 0.000 1.062 132 A CA 0.927 52.959 52.037 -0.009 0.000 0.760 132 A CB -0.462 18.533 19.000 -0.008 0.000 0.995 132 A HN 0.995 nan 8.150 nan 0.000 0.501 133 G N 1.122 109.915 108.800 -0.013 0.000 2.217 133 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 133 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 133 G C 0.145 175.039 174.900 -0.009 0.000 0.990 133 G CA 0.459 45.553 45.100 -0.009 0.000 0.627 133 G HN 0.872 nan 8.290 nan 0.000 0.522 134 E N 0.672 120.865 120.200 -0.012 0.000 2.374 134 E HA 0.381 4.731 4.350 -0.000 0.000 0.260 134 E C 0.200 176.783 176.600 -0.029 0.000 1.101 134 E CA -0.184 56.209 56.400 -0.013 0.000 0.907 134 E CB 0.383 30.077 29.700 -0.010 0.000 1.014 134 E HN 0.520 nan 8.360 nan 0.000 0.427 135 Q N 1.817 121.602 119.800 -0.025 0.000 2.322 135 Q HA 0.119 4.459 4.340 -0.000 0.000 0.256 135 Q C 0.296 176.246 176.000 -0.083 0.000 0.960 135 Q CA -0.265 55.512 55.803 -0.043 0.000 0.934 135 Q CB 1.317 30.049 28.738 -0.010 0.000 1.200 135 Q HN 0.400 nan 8.270 nan 0.000 0.435 136 L N 2.727 123.859 121.223 -0.151 0.000 2.145 136 L HA 0.272 4.612 4.340 -0.000 0.000 0.201 136 L C -0.455 176.140 176.870 -0.458 0.000 1.075 136 L CA 1.542 56.195 54.840 -0.312 0.000 0.773 136 L CB 0.465 42.308 42.059 -0.360 0.000 0.936 136 L HN 0.479 nan 8.230 nan 0.000 0.451 137 F N -1.006 118.833 119.950 -0.186 0.000 2.546 137 F HA 0.547 5.074 4.527 -0.000 0.000 0.320 137 F C -0.221 175.491 175.800 -0.146 0.000 1.076 137 F CA -0.739 57.157 58.000 -0.173 0.000 0.928 137 F CB 2.058 40.858 39.000 -0.332 0.000 1.189 137 F HN -0.401 nan 8.300 nan 0.000 0.465 138 T N 2.145 116.836 114.554 0.230 0.000 3.143 138 T HA 0.648 4.998 4.350 -0.000 0.000 0.312 138 T C -0.856 173.820 174.700 -0.040 0.000 0.986 138 T CA -0.616 61.527 62.100 0.071 0.000 1.024 138 T CB 1.299 70.144 68.868 -0.038 0.000 1.030 138 T HN 0.719 nan 8.240 nan 0.000 0.448 139 A N 3.008 125.794 122.820 -0.057 0.000 2.311 139 A HA 0.920 5.240 4.320 -0.000 0.000 0.334 139 A C -1.601 175.638 177.584 -0.574 0.000 1.139 139 A CA -0.681 51.234 52.037 -0.203 0.000 0.830 139 A CB 0.884 19.788 19.000 -0.159 0.000 1.234 139 A HN 0.808 nan 8.150 nan 0.000 0.483 140 Y N -0.228 120.001 120.300 -0.119 0.000 2.346 140 Y HA 0.518 5.068 4.550 -0.000 0.000 0.332 140 Y C 0.339 175.904 175.900 -0.558 0.000 0.985 140 Y CA -0.632 57.293 58.100 -0.291 0.000 1.112 140 Y CB 1.932 40.170 38.460 -0.369 0.000 1.170 140 Y HN 1.027 nan 8.280 nan 0.000 0.447 141 C N 0.440 119.670 119.300 -0.116 0.000 3.340 141 C HA 0.631 5.091 4.460 -0.000 0.000 0.333 141 C C -1.123 174.036 174.990 0.281 0.000 1.464 141 C CA -1.113 57.929 59.018 0.040 0.000 1.337 141 C CB 1.599 29.350 27.740 0.018 0.000 1.740 141 C HN 0.784 nan 8.230 nan 0.000 0.450 142 N N 0.674 119.539 118.700 0.276 0.000 2.508 142 N HA 0.326 5.066 4.740 -0.000 0.000 0.285 142 N C 1.347 176.926 175.510 0.115 0.000 1.144 142 N CA -0.353 52.822 53.050 0.208 0.000 0.978 142 N CB 1.757 40.350 38.487 0.177 0.000 1.180 142 N HN 0.663 nan 8.380 nan 0.000 0.484 143 V N 1.709 121.674 119.914 0.086 0.000 2.428 143 V HA -0.302 3.818 4.120 -0.000 0.000 0.255 143 V C 1.855 177.963 176.094 0.023 0.000 1.080 143 V CA 1.844 64.172 62.300 0.048 0.000 1.083 143 V CB -0.698 31.148 31.823 0.039 0.000 0.665 143 V HN 0.672 nan 8.190 nan 0.000 0.461 144 E N 0.185 120.405 120.200 0.032 0.000 2.072 144 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 144 E C 1.280 177.875 176.600 -0.009 0.000 0.985 144 E CA 1.256 57.664 56.400 0.013 0.000 0.801 144 E CB -0.217 29.505 29.700 0.037 0.000 0.750 144 E HN 0.606 nan 8.360 nan 0.000 0.452 145 D N 0.337 120.761 120.400 0.041 0.000 2.352 145 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 145 D C 1.041 177.328 176.300 -0.022 0.000 1.148 145 D CA 0.163 54.201 54.000 0.063 0.000 0.844 145 D CB 0.406 41.277 40.800 0.119 0.000 0.933 145 D HN 0.145 nan 8.370 nan 0.000 0.507 146 A N 0.721 123.504 122.820 -0.061 0.000 1.897 146 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 146 A C 1.958 179.471 177.584 -0.119 0.000 1.181 146 A CA 0.818 52.809 52.037 -0.076 0.000 0.620 146 A CB 0.055 19.028 19.000 -0.045 0.000 0.821 146 A HN -0.022 nan 8.150 nan 0.000 0.443 147 E N -0.176 119.919 120.200 -0.175 0.000 2.418 147 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 147 E C 1.507 178.002 176.600 -0.175 0.000 1.026 147 E CA 0.630 56.917 56.400 -0.187 0.000 0.862 147 E CB -0.359 29.211 29.700 -0.216 0.000 0.799 147 E HN 0.692 nan 8.360 nan 0.000 0.518 148 H N -0.154 118.866 119.070 -0.082 0.000 2.355 148 H HA 0.026 4.582 4.556 -0.000 0.000 0.303 148 H C 2.193 177.434 175.328 -0.146 0.000 1.061 148 H CA 0.853 56.857 56.048 -0.075 0.000 1.368 148 H CB -0.427 29.263 29.762 -0.121 0.000 1.412 148 H HN 0.023 nan 8.280 nan 0.000 0.523 149 V N 1.449 121.282 119.914 -0.135 0.000 2.515 149 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 149 V C 1.959 177.750 176.094 -0.505 0.000 1.058 149 V CA 1.618 63.673 62.300 -0.407 0.000 1.064 149 V CB -0.238 31.308 31.823 -0.463 0.000 0.675 149 V HN 0.271 nan 8.190 nan 0.000 0.461 150 K N -0.291 119.951 120.400 -0.263 0.000 2.097 150 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 150 K C 2.111 178.640 176.600 -0.118 0.000 1.050 150 K CA 1.699 57.900 56.287 -0.143 0.000 0.938 150 K CB -0.101 32.362 32.500 -0.061 0.000 0.718 150 K HN 0.465 nan 8.250 nan 0.000 0.442 151 E N 0.991 121.108 120.200 -0.138 0.000 2.152 151 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 151 E C 1.690 178.098 176.600 -0.320 0.000 0.983 151 E CA 1.135 57.415 56.400 -0.200 0.000 0.818 151 E CB -0.047 29.558 29.700 -0.157 0.000 0.758 151 E HN 0.267 nan 8.360 nan 0.000 0.467 152 A N -0.026 122.632 122.820 -0.271 0.000 1.902 152 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 152 A C 2.190 179.688 177.584 -0.144 0.000 1.181 152 A CA 1.239 53.122 52.037 -0.255 0.000 0.623 152 A CB -0.963 17.887 19.000 -0.251 0.000 0.818 152 A HN 0.429 nan 8.150 nan 0.000 0.443 153 F N -0.783 119.026 119.950 -0.234 0.000 2.234 153 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 153 F C 2.643 178.255 175.800 -0.313 0.000 1.087 153 F CA 0.994 58.871 58.000 -0.204 0.000 1.340 153 F CB -0.064 38.892 39.000 -0.074 0.000 1.031 153 F HN 0.226 nan 8.300 nan 0.000 0.500 154 R N 1.130 121.484 120.500 -0.243 0.000 2.081 154 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 154 R C 2.197 177.969 176.300 -0.880 0.000 1.131 154 R CA 1.248 56.864 56.100 -0.805 0.000 0.960 154 R CB -0.132 29.910 30.300 -0.430 0.000 0.856 154 R HN 0.214 nan 8.270 nan 0.000 0.436 155 R N -0.279 119.942 120.500 -0.466 0.000 2.092 155 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 155 R C 2.300 178.447 176.300 -0.255 0.000 1.119 155 R CA 1.154 57.050 56.100 -0.340 0.000 0.970 155 R CB -0.212 29.918 30.300 -0.284 0.000 0.864 155 R HN 0.232 nan 8.270 nan 0.000 0.440 156 A N 1.252 123.943 122.820 -0.214 0.000 1.930 156 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 156 A C 1.906 179.498 177.584 0.014 0.000 1.175 156 A CA 1.229 53.200 52.037 -0.111 0.000 0.627 156 A CB -0.625 18.272 19.000 -0.171 0.000 0.815 156 A HN 0.559 nan 8.150 nan 0.000 0.443 157 Y N -0.681 119.622 120.300 0.005 0.000 2.583 157 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 157 Y C 1.339 177.242 175.900 0.005 0.000 1.157 157 Y CA 0.219 58.325 58.100 0.010 0.000 1.315 157 Y CB -0.954 37.508 38.460 0.002 0.000 1.021 157 Y HN 0.226 nan 8.280 nan 0.000 0.536 158 N N 0.979 119.758 118.700 0.133 0.000 2.412 158 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 158 N C 0.626 176.179 175.510 0.072 0.000 1.101 158 N CA 0.435 53.559 53.050 0.123 0.000 0.881 158 N CB 0.096 38.578 38.487 -0.009 0.000 0.969 158 N HN 0.535 nan 8.380 nan 0.000 0.459 159 K N 0.598 121.035 120.400 0.062 0.000 2.414 159 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 159 K C 0.267 176.905 176.600 0.063 0.000 1.026 159 K CA 0.042 56.357 56.287 0.046 0.000 1.108 159 K CB 0.804 33.316 32.500 0.019 0.000 0.855 159 K HN 0.190 nan 8.250 nan 0.000 0.517 160 I N -4.040 116.582 120.570 0.086 0.000 2.785 160 I HA 0.325 4.495 4.170 -0.000 0.000 0.302 160 I C 0.997 177.150 176.117 0.061 0.000 1.069 160 I CA -0.937 60.406 61.300 0.073 0.000 1.045 160 I CB 1.928 39.977 38.000 0.082 0.000 1.236 160 I HN -0.271 nan 8.210 nan 0.000 0.429 161 T N 1.821 116.402 114.554 0.044 0.000 2.635 161 T HA -0.032 4.317 4.350 -0.000 0.000 0.267 161 T C -1.166 173.545 174.700 0.018 0.000 1.040 161 T CA 1.693 63.812 62.100 0.032 0.000 1.156 161 T CB -1.307 67.579 68.868 0.031 0.000 0.863 161 T HN 0.651 nan 8.240 nan 0.000 0.430 162 P HA 0.403 nan 4.420 nan 0.000 0.278 162 P C -0.765 176.511 177.300 -0.040 0.000 1.266 162 P CA -0.295 62.796 63.100 -0.014 0.000 0.807 162 P CB 0.907 32.598 31.700 -0.016 0.000 1.094 163 S N -0.498 115.157 115.700 -0.077 0.000 2.601 163 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 163 S C 0.092 174.597 174.600 -0.159 0.000 1.305 163 S CA -0.266 57.840 58.200 -0.157 0.000 1.022 163 S CB 0.042 63.154 63.200 -0.146 0.000 0.940 163 S HN 0.521 nan 8.310 nan 0.000 0.525 164 C N 1.329 120.472 119.300 -0.262 0.000 3.044 164 C HA 0.664 5.124 4.460 -0.000 0.000 0.315 164 C C -0.029 174.863 174.990 -0.163 0.000 1.320 164 C CA -1.103 57.817 59.018 -0.164 0.000 1.582 164 C CB 1.441 29.138 27.740 -0.072 0.000 2.039 164 C HN 0.813 nan 8.230 nan 0.000 0.466 165 R N 0.475 120.933 120.500 -0.070 0.000 2.711 165 R HA 0.695 5.035 4.340 -0.000 0.000 0.284 165 R C -1.317 175.001 176.300 0.029 0.000 0.968 165 R CA -0.489 55.595 56.100 -0.026 0.000 0.924 165 R CB 1.377 31.666 30.300 -0.018 0.000 1.162 165 R HN 0.608 nan 8.270 nan 0.000 0.465 166 I N 2.738 123.358 120.570 0.082 0.000 2.388 166 I HA 0.205 4.375 4.170 -0.000 0.000 0.281 166 I C -0.129 176.054 176.117 0.109 0.000 1.046 166 I CA -0.339 61.053 61.300 0.153 0.000 1.187 166 I CB 0.982 39.120 38.000 0.230 0.000 1.351 166 I HN 0.283 nan 8.210 nan 0.000 0.472 167 K N 5.955 126.408 120.400 0.088 0.000 2.234 167 K HA 0.398 4.718 4.320 -0.000 0.000 0.277 167 K C -0.715 175.929 176.600 0.074 0.000 1.038 167 K CA -0.535 55.791 56.287 0.065 0.000 0.888 167 K CB 1.494 34.018 32.500 0.041 0.000 1.091 167 K HN 0.281 nan 8.250 nan 0.000 0.467 168 V N 5.170 125.121 119.914 0.061 0.000 2.381 168 V HA -0.016 4.104 4.120 -0.000 0.000 0.257 168 V C 1.135 177.260 176.094 0.051 0.000 1.057 168 V CA 0.186 62.519 62.300 0.054 0.000 1.013 168 V CB 0.564 32.413 31.823 0.042 0.000 1.069 168 V HN 0.904 nan 8.190 nan 0.000 0.484 169 E N 3.969 124.203 120.200 0.055 0.000 2.028 169 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 169 E C 0.792 177.432 176.600 0.067 0.000 0.984 169 E CA 1.193 57.628 56.400 0.059 0.000 0.800 169 E CB 0.219 29.957 29.700 0.063 0.000 0.758 169 E HN 0.607 nan 8.360 nan 0.000 0.448 170 R N -1.132 119.415 120.500 0.078 0.000 2.467 170 R HA 0.604 4.944 4.340 -0.000 0.000 0.299 170 R C -1.118 175.230 176.300 0.080 0.000 1.120 170 R CA -0.005 56.146 56.100 0.085 0.000 0.940 170 R CB 1.863 32.233 30.300 0.116 0.000 1.161 170 R HN 0.129 nan 8.270 nan 0.000 0.506 171 G N 1.989 110.826 108.800 0.062 0.000 2.213 171 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.249 171 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.249 171 G C -0.349 174.575 174.900 0.040 0.000 2.618 171 G CA -0.660 44.473 45.100 0.054 0.000 0.788 171 G HN 0.563 nan 8.290 nan 0.000 0.498 172 E N 0.678 120.900 120.200 0.036 0.000 2.370 172 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 172 E C -0.132 176.482 176.600 0.023 0.000 1.057 172 E CA -0.100 56.317 56.400 0.028 0.000 1.011 172 E CB 0.761 30.477 29.700 0.027 0.000 1.132 172 E HN 0.429 nan 8.360 nan 0.000 0.450 173 E N 1.666 121.881 120.200 0.024 0.000 2.026 173 E HA 0.232 4.582 4.350 -0.000 0.000 0.253 173 E C -0.886 175.721 176.600 0.012 0.000 1.056 173 E CA -0.126 56.285 56.400 0.019 0.000 0.927 173 E CB 0.311 30.025 29.700 0.023 0.000 1.172 173 E HN 0.066 nan 8.360 nan 0.000 0.445 174 L N 0.000 121.229 121.223 0.010 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.005 0.000 0.813 174 L CB 0.000 42.063 42.059 0.007 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502