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 1yjw_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 0.000 176.659 176.600 0.099 0.000 0.988 4 K CA 0.000 56.342 56.287 0.091 0.000 0.838 4 K CB 0.000 32.587 32.500 0.144 0.000 1.064 5 P HA 0.182 nan 4.420 nan 0.000 0.272 5 P C -0.060 177.311 177.300 0.118 0.000 1.223 5 P CA -0.292 62.850 63.100 0.070 0.000 0.784 5 P CB 0.630 32.349 31.700 0.032 0.000 0.923 6 A N 1.134 124.012 122.820 0.096 0.000 2.066 6 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 6 A C 2.027 179.665 177.584 0.091 0.000 1.157 6 A CA 1.317 53.431 52.037 0.128 0.000 0.670 6 A CB -1.347 17.702 19.000 0.082 0.000 0.804 6 A HN 0.618 nan 8.150 nan 0.000 0.453 7 S N 0.022 115.741 115.700 0.032 0.000 2.440 7 S HA -0.220 4.250 4.470 -0.000 0.000 0.240 7 S C 1.762 176.311 174.600 -0.085 0.000 1.014 7 S CA 1.771 59.961 58.200 -0.016 0.000 0.980 7 S CB -0.683 62.503 63.200 -0.023 0.000 0.775 7 S HN 0.579 nan 8.310 nan 0.000 0.499 8 M N -0.662 118.847 119.600 -0.150 0.000 2.419 8 M HA 0.142 4.622 4.480 -0.000 0.000 0.264 8 M C 0.799 176.658 176.300 -0.734 0.000 1.082 8 M CA 1.102 56.110 55.300 -0.486 0.000 1.119 8 M CB -0.126 32.060 32.600 -0.690 0.000 1.398 8 M HN 0.406 nan 8.290 nan 0.000 0.453 9 Y N -1.225 119.074 120.300 -0.002 0.000 2.540 9 Y HA 0.220 4.770 4.550 -0.000 0.000 0.257 9 Y C 1.999 177.902 175.900 0.005 0.000 1.090 9 Y CA -0.597 57.504 58.100 0.001 0.000 1.242 9 Y CB -0.101 38.366 38.460 0.012 0.000 1.325 9 Y HN 0.101 nan 8.280 nan 0.000 0.544 10 R N 0.437 121.007 120.500 0.117 0.000 2.193 10 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 10 R C -0.761 175.568 176.300 0.048 0.000 1.110 10 R CA 1.180 57.326 56.100 0.076 0.000 0.988 10 R CB -0.509 29.820 30.300 0.047 0.000 0.871 10 R HN 0.117 nan 8.270 nan 0.000 0.458 11 D N 1.519 121.937 120.400 0.030 0.000 2.255 11 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 11 D C 0.379 176.696 176.300 0.029 0.000 1.078 11 D CA -0.276 53.734 54.000 0.017 0.000 0.896 11 D CB 1.529 42.326 40.800 -0.004 0.000 1.194 11 D HN 0.132 nan 8.370 nan 0.000 0.429 12 I N 2.121 122.706 120.570 0.026 0.000 3.595 12 I HA -0.036 4.134 4.170 -0.000 0.000 0.336 12 I C 1.135 177.266 176.117 0.023 0.000 1.402 12 I CA -0.121 61.198 61.300 0.033 0.000 1.223 12 I CB -0.143 37.876 38.000 0.033 0.000 1.455 12 I HN 0.265 nan 8.210 nan 0.000 0.456 13 D N 1.121 121.529 120.400 0.014 0.000 2.301 13 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 13 D C 0.720 177.023 176.300 0.005 0.000 0.979 13 D CA 0.286 54.289 54.000 0.005 0.000 0.874 13 D CB 0.280 41.075 40.800 -0.008 0.000 0.968 13 D HN 0.221 nan 8.370 nan 0.000 0.510 14 K N 1.200 121.604 120.400 0.006 0.000 2.138 14 K HA 0.338 4.658 4.320 -0.000 0.000 0.251 14 K C -2.257 174.360 176.600 0.027 0.000 1.015 14 K CA -1.436 54.852 56.287 0.001 0.000 0.917 14 K CB 0.132 32.621 32.500 -0.019 0.000 1.021 14 K HN -0.008 nan 8.250 nan 0.000 0.485 15 P HA -0.015 nan 4.420 nan 0.000 0.270 15 P C -1.101 176.262 177.300 0.106 0.000 1.223 15 P CA -0.121 63.016 63.100 0.061 0.000 0.785 15 P CB 0.439 32.177 31.700 0.063 0.000 0.923 16 A N 1.917 124.804 122.820 0.112 0.000 2.492 16 A HA 0.134 4.454 4.320 -0.000 0.000 0.254 16 A C -0.897 176.823 177.584 0.226 0.000 1.091 16 A CA 0.416 52.535 52.037 0.137 0.000 0.768 16 A CB -0.891 18.165 19.000 0.094 0.000 1.028 16 A HN 0.526 nan 8.150 nan 0.000 0.498 17 Y N 3.331 123.672 120.300 0.068 0.000 2.646 17 Y HA 0.405 4.955 4.550 -0.000 0.000 0.334 17 Y C 1.047 176.998 175.900 0.086 0.000 1.004 17 Y CA -0.127 58.024 58.100 0.084 0.000 1.301 17 Y CB 1.240 39.751 38.460 0.085 0.000 1.093 17 Y HN 0.758 nan 8.280 nan 0.000 0.530 18 T N -0.530 113.989 114.554 -0.059 0.000 3.029 18 T HA 0.231 4.581 4.350 -0.000 0.000 0.256 18 T C 0.358 174.997 174.700 -0.102 0.000 0.914 18 T CA -0.332 61.721 62.100 -0.079 0.000 0.880 18 T CB 0.052 68.923 68.868 0.004 0.000 1.246 18 T HN 0.236 nan 8.240 nan 0.000 0.523 19 R N 3.008 123.474 120.500 -0.057 0.000 2.586 19 R HA 0.201 4.541 4.340 -0.000 0.000 0.346 19 R C 0.951 177.210 176.300 -0.068 0.000 1.044 19 R CA -0.037 56.064 56.100 0.001 0.000 1.004 19 R CB -0.445 29.996 30.300 0.236 0.000 0.968 19 R HN 0.540 nan 8.270 nan 0.000 0.438 20 R N 1.785 122.218 120.500 -0.112 0.000 2.316 20 R HA -0.087 4.253 4.340 -0.000 0.000 0.202 20 R C 1.161 177.363 176.300 -0.164 0.000 1.029 20 R CA 0.734 56.764 56.100 -0.118 0.000 1.018 20 R CB 0.252 30.499 30.300 -0.089 0.000 0.888 20 R HN 0.589 nan 8.270 nan 0.000 0.471 21 E N -0.084 119.933 120.200 -0.305 0.000 2.482 21 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 21 E C 0.421 176.673 176.600 -0.581 0.000 1.047 21 E CA 0.986 57.091 56.400 -0.492 0.000 0.869 21 E CB 0.013 29.293 29.700 -0.699 0.000 0.836 21 E HN 0.543 nan 8.360 nan 0.000 0.520 22 Y N 0.055 120.332 120.300 -0.039 0.000 2.563 22 Y HA 0.411 4.961 4.550 -0.000 0.000 0.250 22 Y C 0.766 176.657 175.900 -0.015 0.000 1.126 22 Y CA -0.519 57.569 58.100 -0.021 0.000 1.231 22 Y CB 1.084 39.538 38.460 -0.009 0.000 1.288 22 Y HN -0.144 nan 8.280 nan 0.000 0.537 23 I N 1.243 121.845 120.570 0.053 0.000 2.465 23 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 23 I C -0.228 175.894 176.117 0.009 0.000 1.014 23 I CA -0.675 60.637 61.300 0.019 0.000 1.093 23 I CB 2.099 40.014 38.000 -0.141 0.000 1.267 23 I HN -0.012 nan 8.210 nan 0.000 0.431 24 T N 0.895 115.475 114.554 0.045 0.000 2.916 24 T HA 0.669 5.019 4.350 -0.000 0.000 0.292 24 T C 0.532 175.255 174.700 0.038 0.000 1.055 24 T CA -0.150 61.967 62.100 0.028 0.000 1.009 24 T CB 1.842 70.729 68.868 0.032 0.000 1.118 24 T HN 1.085 nan 8.240 nan 0.000 0.497 25 G N 1.386 110.200 108.800 0.024 0.000 2.225 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.264 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.264 25 G C -0.037 174.875 174.900 0.021 0.000 1.060 25 G CA 0.072 45.187 45.100 0.026 0.000 0.833 25 G HN 1.008 nan 8.290 nan 0.000 0.498 26 I N 0.831 121.403 120.570 0.004 0.000 2.416 26 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 26 I C -1.397 174.708 176.117 -0.021 0.000 1.051 26 I CA -2.030 59.263 61.300 -0.013 0.000 1.375 26 I CB 0.825 38.806 38.000 -0.031 0.000 1.407 26 I HN -0.060 nan 8.210 nan 0.000 0.516 27 P HA 0.120 nan 4.420 nan 0.000 0.269 27 P C 0.207 177.482 177.300 -0.041 0.000 1.209 27 P CA -0.235 62.853 63.100 -0.019 0.000 0.776 27 P CB 0.540 32.234 31.700 -0.009 0.000 0.876 28 G N 1.228 110.033 108.800 0.008 0.000 2.544 28 G HA2 0.248 4.208 3.960 -0.000 0.000 0.242 28 G HA3 0.248 4.208 3.960 -0.000 0.000 0.242 28 G C -0.019 174.909 174.900 0.047 0.000 1.247 28 G CA -0.298 44.814 45.100 0.019 0.000 0.840 28 G HN 0.520 nan 8.290 nan 0.000 0.578 29 S N 0.105 115.834 115.700 0.049 0.000 2.531 29 S HA 0.122 4.592 4.470 -0.000 0.000 0.279 29 S C 1.291 176.041 174.600 0.251 0.000 1.305 29 S CA -0.392 57.902 58.200 0.157 0.000 1.058 29 S CB 0.645 63.897 63.200 0.087 0.000 0.899 29 S HN 0.556 nan 8.310 nan 0.000 0.493 30 K N 3.682 124.317 120.400 0.392 0.000 2.459 30 K HA 0.183 4.503 4.320 -0.000 0.000 0.193 30 K C 0.070 176.679 176.600 0.015 0.000 1.030 30 K CA 0.229 56.563 56.287 0.077 0.000 1.026 30 K CB -0.124 32.297 32.500 -0.131 0.000 0.809 30 K HN 0.666 nan 8.250 nan 0.000 0.504 31 I N 1.389 121.974 120.570 0.025 0.000 2.587 31 I HA -0.107 4.063 4.170 -0.000 0.000 0.284 31 I C 1.470 177.573 176.117 -0.024 0.000 1.134 31 I CA -0.300 60.963 61.300 -0.061 0.000 1.410 31 I CB 1.149 39.040 38.000 -0.182 0.000 1.392 31 I HN 0.114 nan 8.210 nan 0.000 0.545 32 A N 6.191 128.993 122.820 -0.031 0.000 1.872 32 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 32 A C 0.612 178.213 177.584 0.028 0.000 1.187 32 A CA 1.234 53.275 52.037 0.005 0.000 0.614 32 A CB -0.061 18.941 19.000 0.003 0.000 0.826 32 A HN 0.829 nan 8.150 nan 0.000 0.442 33 Q N -3.575 116.225 119.800 -0.000 0.000 2.438 33 Q HA 0.532 4.872 4.340 -0.000 0.000 0.272 33 Q C -0.694 175.304 176.000 -0.004 0.000 0.994 33 Q CA -0.519 55.321 55.803 0.062 0.000 0.887 33 Q CB 0.950 29.734 28.738 0.077 0.000 1.432 33 Q HN 0.339 nan 8.270 nan 0.000 0.392 34 H N 0.102 119.179 119.070 0.011 0.000 2.525 34 H HA 0.241 4.797 4.556 -0.000 0.000 0.275 34 H C -0.450 174.933 175.328 0.093 0.000 0.984 34 H CA 0.530 56.575 56.048 -0.006 0.000 1.264 34 H CB 0.723 30.434 29.762 -0.085 0.000 1.432 34 H HN 0.243 nan 8.280 nan 0.000 0.549 35 K N 1.031 121.558 120.400 0.212 0.000 2.307 35 K HA 0.476 4.796 4.320 -0.000 0.000 0.263 35 K C -0.899 175.780 176.600 0.132 0.000 0.973 35 K CA -0.283 56.110 56.287 0.176 0.000 0.846 35 K CB 2.258 34.851 32.500 0.154 0.000 1.100 35 K HN 0.006 nan 8.250 nan 0.000 0.438 36 M N 0.727 120.412 119.600 0.142 0.000 2.690 36 M HA 0.523 5.003 4.480 -0.000 0.000 0.302 36 M C 0.581 176.914 176.300 0.056 0.000 1.234 36 M CA -0.331 55.039 55.300 0.116 0.000 0.853 36 M CB 2.202 34.903 32.600 0.167 0.000 1.748 36 M HN 0.867 nan 8.290 nan 0.000 0.469 37 G N 1.157 109.914 108.800 -0.073 0.000 2.603 37 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.245 37 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.245 37 G C -0.608 174.145 174.900 -0.246 0.000 1.195 37 G CA -0.617 44.233 45.100 -0.416 0.000 0.953 37 G HN 0.677 nan 8.290 nan 0.000 0.566 38 R N 1.638 122.007 120.500 -0.218 0.000 2.937 38 R HA 0.295 4.635 4.340 -0.000 0.000 0.264 38 R C 1.266 177.547 176.300 -0.031 0.000 1.334 38 R CA 0.217 56.263 56.100 -0.091 0.000 1.516 38 R CB 0.453 30.723 30.300 -0.050 0.000 1.187 38 R HN 0.680 nan 8.270 nan 0.000 0.609 39 K N 0.226 120.615 120.400 -0.019 0.000 2.664 39 K HA -0.141 4.179 4.320 -0.000 0.000 0.193 39 K C 0.731 177.338 176.600 0.011 0.000 1.028 39 K CA 1.039 57.331 56.287 0.008 0.000 1.005 39 K CB 0.224 32.740 32.500 0.027 0.000 0.815 39 K HN 0.426 nan 8.250 nan 0.000 0.496 40 Q N 0.551 120.356 119.800 0.009 0.000 2.392 40 Q HA 0.095 4.435 4.340 -0.000 0.000 0.219 40 Q C 0.262 176.274 176.000 0.019 0.000 0.895 40 Q CA 0.144 55.954 55.803 0.011 0.000 0.929 40 Q CB 0.507 29.248 28.738 0.005 0.000 1.077 40 Q HN 0.255 nan 8.270 nan 0.000 0.532 41 K N 0.983 121.407 120.400 0.040 0.000 2.090 41 K HA 0.091 4.411 4.320 -0.000 0.000 0.250 41 K C -0.753 175.886 176.600 0.066 0.000 1.004 41 K CA -0.402 55.930 56.287 0.074 0.000 0.919 41 K CB 0.832 33.428 32.500 0.160 0.000 1.045 41 K HN -0.146 nan 8.250 nan 0.000 0.471 42 D N 0.603 121.046 120.400 0.072 0.000 2.268 42 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 42 D C 0.463 176.759 176.300 -0.007 0.000 1.008 42 D CA -0.272 53.731 54.000 0.004 0.000 0.939 42 D CB 1.752 42.551 40.800 -0.002 0.000 1.170 42 D HN 0.633 nan 8.370 nan 0.000 0.468 43 A N 0.958 123.624 122.820 -0.256 0.000 2.067 43 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 43 A C 1.321 178.854 177.584 -0.085 0.000 1.158 43 A CA 1.156 52.839 52.037 -0.590 0.000 0.661 43 A CB -0.165 18.225 19.000 -1.017 0.000 0.801 43 A HN 0.463 nan 8.150 nan 0.000 0.452 44 D N 0.633 121.029 120.400 -0.006 0.000 2.224 44 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 44 D C 0.477 176.831 176.300 0.090 0.000 0.965 44 D CA 0.974 55.007 54.000 0.056 0.000 0.852 44 D CB -0.384 40.432 40.800 0.027 0.000 0.947 44 D HN 0.396 nan 8.370 nan 0.000 0.494 45 D N -0.202 120.263 120.400 0.109 0.000 2.378 45 D HA -0.072 4.568 4.640 -0.000 0.000 0.227 45 D C -0.022 176.217 176.300 -0.101 0.000 1.012 45 D CA 0.506 54.504 54.000 -0.004 0.000 0.905 45 D CB -0.022 40.732 40.800 -0.076 0.000 0.895 45 D HN 0.297 nan 8.370 nan 0.000 0.532 46 Y N -0.618 119.711 120.300 0.048 0.000 2.377 46 Y HA 0.274 4.824 4.550 -0.000 0.000 0.339 46 Y C -1.465 174.499 175.900 0.105 0.000 1.011 46 Y CA -2.481 55.678 58.100 0.097 0.000 1.093 46 Y CB 1.494 40.058 38.460 0.174 0.000 1.201 46 Y HN -0.243 nan 8.280 nan 0.000 0.455 47 P HA -0.081 nan 4.420 nan 0.000 0.215 47 P C -0.395 177.000 177.300 0.158 0.000 1.157 47 P CA 1.064 64.248 63.100 0.141 0.000 0.859 47 P CB 0.384 32.139 31.700 0.093 0.000 0.786 48 V N 0.676 120.702 119.914 0.186 0.000 2.472 48 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 48 V C -0.043 176.144 176.094 0.155 0.000 1.037 48 V CA -0.408 61.975 62.300 0.140 0.000 0.908 48 V CB 1.353 33.233 31.823 0.095 0.000 0.985 48 V HN 0.012 nan 8.190 nan 0.000 0.454 49 Q N 4.730 124.586 119.800 0.093 0.000 2.294 49 Q HA 0.589 4.929 4.340 -0.000 0.000 0.264 49 Q C -1.793 174.181 176.000 -0.043 0.000 0.992 49 Q CA -0.402 55.401 55.803 0.001 0.000 0.747 49 Q CB 1.769 30.575 28.738 0.113 0.000 1.262 49 Q HN 0.781 nan 8.270 nan 0.000 0.452 50 I N 2.011 122.527 120.570 -0.091 0.000 2.436 50 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 50 I C -0.345 175.896 176.117 0.207 0.000 1.010 50 I CA -0.594 60.731 61.300 0.042 0.000 1.098 50 I CB 2.265 40.280 38.000 0.025 0.000 1.266 50 I HN 0.438 nan 8.210 nan 0.000 0.434 51 S N 5.295 121.115 115.700 0.200 0.000 2.648 51 S HA 0.657 5.127 4.470 -0.000 0.000 0.305 51 S C -0.846 173.771 174.600 0.028 0.000 1.094 51 S CA -0.602 57.680 58.200 0.136 0.000 0.983 51 S CB 2.253 65.472 63.200 0.032 0.000 1.101 51 S HN 0.404 nan 8.310 nan 0.000 0.514 52 L N 2.249 123.305 121.223 -0.278 0.000 2.307 52 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 52 L C -1.359 175.445 176.870 -0.110 0.000 1.023 52 L CA -0.215 54.449 54.840 -0.294 0.000 0.810 52 L CB 0.446 42.163 42.059 -0.570 0.000 1.231 52 L HN 0.590 nan 8.230 nan 0.000 0.423 53 I N 5.505 126.051 120.570 -0.041 0.000 2.406 53 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 53 I C -0.523 175.578 176.117 -0.027 0.000 0.999 53 I CA -1.015 60.268 61.300 -0.028 0.000 1.124 53 I CB 1.940 39.936 38.000 -0.007 0.000 1.289 53 I HN 0.215 nan 8.210 nan 0.000 0.441 54 V N 6.711 126.606 119.914 -0.032 0.000 2.427 54 V HA 0.051 4.171 4.120 -0.000 0.000 0.268 54 V C 1.146 177.224 176.094 -0.027 0.000 1.046 54 V CA 0.085 62.367 62.300 -0.030 0.000 0.970 54 V CB 0.754 32.558 31.823 -0.031 0.000 1.001 54 V HN 0.780 nan 8.190 nan 0.000 0.476 55 E N 3.613 123.792 120.200 -0.035 0.000 2.502 55 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 55 E C -0.041 176.544 176.600 -0.025 0.000 1.062 55 E CA 0.286 56.667 56.400 -0.031 0.000 0.867 55 E CB 0.389 30.063 29.700 -0.044 0.000 0.888 55 E HN 0.742 nan 8.360 nan 0.000 0.510 56 E N 0.056 120.243 120.200 -0.022 0.000 2.335 56 E HA 0.175 4.525 4.350 -0.000 0.000 0.280 56 E C -1.231 175.364 176.600 -0.009 0.000 0.918 56 E CA -0.413 55.978 56.400 -0.015 0.000 0.765 56 E CB 2.014 31.703 29.700 -0.017 0.000 1.218 56 E HN -0.152 nan 8.360 nan 0.000 0.425 57 T N 2.048 116.600 114.554 -0.003 0.000 2.817 57 T HA 0.309 4.659 4.350 -0.000 0.000 0.295 57 T C 0.106 174.810 174.700 0.007 0.000 0.958 57 T CA -0.164 61.938 62.100 0.003 0.000 1.157 57 T CB -0.138 68.734 68.868 0.007 0.000 0.898 57 T HN 0.340 nan 8.240 nan 0.000 0.536 58 V N 1.375 121.296 119.914 0.010 0.000 3.203 58 V HA 0.614 4.734 4.120 -0.000 0.000 0.305 58 V C -1.489 174.621 176.094 0.027 0.000 1.361 58 V CA -1.373 60.938 62.300 0.018 0.000 1.066 58 V CB 2.211 34.042 31.823 0.013 0.000 1.085 58 V HN 0.624 nan 8.190 nan 0.000 0.456 59 Q N 1.206 121.030 119.800 0.040 0.000 2.333 59 Q HA 0.684 5.024 4.340 -0.000 0.000 0.265 59 Q C -1.531 174.498 176.000 0.048 0.000 0.989 59 Q CA -0.476 55.358 55.803 0.052 0.000 0.842 59 Q CB 2.378 31.165 28.738 0.081 0.000 1.262 59 Q HN 0.664 nan 8.270 nan 0.000 0.451 60 L N 3.162 124.403 121.223 0.030 0.000 2.298 60 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 60 L C 0.215 177.101 176.870 0.028 0.000 1.013 60 L CA -0.796 54.057 54.840 0.021 0.000 0.824 60 L CB 0.923 42.978 42.059 -0.008 0.000 1.221 60 L HN 0.363 nan 8.230 nan 0.000 0.418 61 R N 1.990 122.515 120.500 0.042 0.000 2.643 61 R HA 0.036 4.376 4.340 -0.000 0.000 0.270 61 R C 1.295 177.659 176.300 0.106 0.000 1.061 61 R CA -0.507 55.637 56.100 0.073 0.000 1.107 61 R CB 0.594 30.920 30.300 0.043 0.000 0.999 61 R HN 0.656 nan 8.270 nan 0.000 0.460 62 H N 2.076 121.105 119.070 -0.068 0.000 2.460 62 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 62 H C 1.590 176.883 175.328 -0.058 0.000 1.103 62 H CA 1.654 57.660 56.048 -0.070 0.000 1.292 62 H CB -0.630 29.095 29.762 -0.063 0.000 1.376 62 H HN 0.800 nan 8.280 nan 0.000 0.531 63 G N 0.247 108.835 108.800 -0.353 0.000 2.418 63 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 63 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 63 G C 1.912 176.732 174.900 -0.133 0.000 1.158 63 G CA 1.093 46.003 45.100 -0.318 0.000 0.771 63 G HN 0.519 nan 8.290 nan 0.000 0.545 64 S N 0.270 115.931 115.700 -0.065 0.000 2.371 64 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 64 S C 2.313 176.908 174.600 -0.008 0.000 1.029 64 S CA 0.412 58.599 58.200 -0.021 0.000 0.978 64 S CB -0.167 63.035 63.200 0.004 0.000 0.833 64 S HN 0.133 nan 8.310 nan 0.000 0.466 65 L N 1.744 122.952 121.223 -0.025 0.000 1.971 65 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 65 L C 2.610 179.477 176.870 -0.005 0.000 1.072 65 L CA 1.970 56.787 54.840 -0.037 0.000 0.758 65 L CB -1.753 40.243 42.059 -0.105 0.000 0.889 65 L HN 0.317 nan 8.230 nan 0.000 0.433 66 E N 0.237 120.406 120.200 -0.052 0.000 2.000 66 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 66 E C 2.149 178.737 176.600 -0.020 0.000 1.011 66 E CA 1.843 58.213 56.400 -0.050 0.000 0.836 66 E CB -0.457 29.192 29.700 -0.085 0.000 0.778 66 E HN 0.314 nan 8.360 nan 0.000 0.462 67 A N 0.117 122.916 122.820 -0.036 0.000 1.985 67 A HA -0.312 4.008 4.320 -0.000 0.000 0.223 67 A C 2.457 180.038 177.584 -0.006 0.000 1.189 67 A CA 3.413 55.436 52.037 -0.025 0.000 0.658 67 A CB -1.247 17.735 19.000 -0.030 0.000 0.820 67 A HN 0.498 nan 8.150 nan 0.000 0.464 68 S N -1.272 114.445 115.700 0.027 0.000 2.406 68 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 68 S C 2.079 176.686 174.600 0.012 0.000 1.030 68 S CA 0.844 59.069 58.200 0.042 0.000 0.958 68 S CB -0.416 62.857 63.200 0.122 0.000 0.811 68 S HN 0.588 nan 8.310 nan 0.000 0.489 69 R N 0.570 121.140 120.500 0.116 0.000 2.073 69 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 69 R C 2.322 178.589 176.300 -0.056 0.000 1.134 69 R CA 1.524 57.663 56.100 0.066 0.000 0.952 69 R CB -0.795 29.653 30.300 0.247 0.000 0.850 69 R HN 0.480 nan 8.270 nan 0.000 0.433 70 L N 1.152 122.363 121.223 -0.019 0.000 1.956 70 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 70 L C 2.440 179.284 176.870 -0.042 0.000 1.073 70 L CA 2.620 57.444 54.840 -0.027 0.000 0.762 70 L CB -0.900 41.146 42.059 -0.022 0.000 0.889 70 L HN 0.330 nan 8.230 nan 0.000 0.433 71 S N -1.013 114.658 115.700 -0.049 0.000 2.493 71 S HA -0.091 4.379 4.470 -0.000 0.000 0.243 71 S C 1.821 176.372 174.600 -0.083 0.000 0.991 71 S CA 0.887 59.052 58.200 -0.058 0.000 0.957 71 S CB -0.627 62.536 63.200 -0.061 0.000 0.756 71 S HN 0.537 nan 8.310 nan 0.000 0.521 72 A N 2.151 124.897 122.820 -0.123 0.000 1.901 72 A HA 0.149 4.469 4.320 -0.000 0.000 0.210 72 A C 2.194 179.708 177.584 -0.115 0.000 1.208 72 A CA 0.792 52.738 52.037 -0.152 0.000 0.644 72 A CB -0.881 17.955 19.000 -0.274 0.000 0.863 72 A HN 0.635 nan 8.150 nan 0.000 0.454 73 N N -0.291 118.343 118.700 -0.111 0.000 2.142 73 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 73 N C 2.025 177.520 175.510 -0.026 0.000 1.023 73 N CA 1.018 54.033 53.050 -0.058 0.000 0.852 73 N CB -0.209 38.280 38.487 0.003 0.000 0.998 73 N HN 0.425 nan 8.380 nan 0.000 0.424 74 R N -0.233 120.259 120.500 -0.014 0.000 2.170 74 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 74 R C 2.069 178.372 176.300 0.005 0.000 1.145 74 R CA 1.600 57.700 56.100 -0.001 0.000 0.984 74 R CB -0.310 29.989 30.300 -0.001 0.000 0.869 74 R HN 0.419 nan 8.270 nan 0.000 0.455 75 H N 0.357 119.360 119.070 -0.111 0.000 2.268 75 H HA -0.010 4.546 4.556 -0.000 0.000 0.304 75 H C 2.041 177.269 175.328 -0.168 0.000 1.064 75 H CA 1.938 57.908 56.048 -0.129 0.000 1.316 75 H CB -0.425 29.250 29.762 -0.145 0.000 1.386 75 H HN 0.065 nan 8.280 nan 0.000 0.496 76 L N 0.047 121.128 121.223 -0.235 0.000 2.034 76 L HA -0.268 4.072 4.340 -0.000 0.000 0.217 76 L C 2.607 179.321 176.870 -0.260 0.000 1.077 76 L CA 1.782 56.362 54.840 -0.432 0.000 0.769 76 L CB -0.701 40.909 42.059 -0.748 0.000 0.890 76 L HN 0.372 nan 8.230 nan 0.000 0.435 77 I N -0.106 120.413 120.570 -0.085 0.000 2.118 77 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 77 I C 2.778 178.841 176.117 -0.090 0.000 1.070 77 I CA 1.755 63.056 61.300 0.001 0.000 1.327 77 I CB -0.396 37.613 38.000 0.016 0.000 1.034 77 I HN 0.298 nan 8.210 nan 0.000 0.405 78 K N 0.755 121.062 120.400 -0.156 0.000 2.009 78 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 78 K C 2.030 178.470 176.600 -0.266 0.000 1.049 78 K CA 1.611 57.788 56.287 -0.183 0.000 0.929 78 K CB 0.038 32.433 32.500 -0.175 0.000 0.714 78 K HN 0.202 nan 8.250 nan 0.000 0.440 79 E N 0.240 120.163 120.200 -0.461 0.000 2.216 79 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 79 E C 1.277 177.585 176.600 -0.486 0.000 0.988 79 E CA 0.753 56.799 56.400 -0.589 0.000 0.834 79 E CB 0.301 29.378 29.700 -1.039 0.000 0.772 79 E HN 0.404 nan 8.360 nan 0.000 0.479 80 L N 0.043 121.076 121.223 -0.318 0.000 3.110 80 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 80 L C 0.626 177.492 176.870 -0.007 0.000 1.257 80 L CA -0.274 54.491 54.840 -0.125 0.000 1.038 80 L CB 0.107 42.164 42.059 -0.004 0.000 1.395 80 L HN -0.004 nan 8.230 nan 0.000 0.566 81 G N 1.005 109.776 108.800 -0.049 0.000 2.901 81 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.654 81 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.654 81 G C 0.435 175.349 174.900 0.024 0.000 1.550 81 G CA -0.136 44.954 45.100 -0.016 0.000 0.978 81 G HN 0.505 nan 8.290 nan 0.000 0.566 82 E N 0.433 120.638 120.200 0.007 0.000 2.401 82 E HA -0.043 4.307 4.350 -0.000 0.000 0.199 82 E C 1.397 177.993 176.600 -0.007 0.000 1.023 82 E CA 1.436 57.843 56.400 0.012 0.000 0.859 82 E CB 0.122 29.821 29.700 -0.002 0.000 0.780 82 E HN 0.699 nan 8.360 nan 0.000 0.523 83 E N 0.044 120.234 120.200 -0.017 0.000 2.921 83 E HA 0.145 4.495 4.350 -0.000 0.000 0.203 83 E C 0.300 176.862 176.600 -0.062 0.000 0.975 83 E CA -0.411 55.953 56.400 -0.060 0.000 1.225 83 E CB 1.165 30.840 29.700 -0.042 0.000 1.048 83 E HN 0.095 nan 8.360 nan 0.000 0.477 84 G N 1.323 110.122 108.800 -0.003 0.000 2.825 84 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.241 84 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.241 84 G C -0.153 174.759 174.900 0.020 0.000 1.239 84 G CA -0.134 45.007 45.100 0.068 0.000 0.859 84 G HN 0.105 nan 8.290 nan 0.000 0.598 85 D N 0.035 120.507 120.400 0.121 0.000 2.435 85 D HA 0.421 5.061 4.640 -0.000 0.000 0.230 85 D C -0.399 176.148 176.300 0.412 0.000 1.215 85 D CA -0.067 54.037 54.000 0.172 0.000 0.947 85 D CB -0.417 40.456 40.800 0.121 0.000 1.048 85 D HN 0.435 nan 8.370 nan 0.000 0.512 86 Y N -0.379 120.078 120.300 0.262 0.000 2.779 86 Y HA 0.471 5.021 4.550 -0.000 0.000 0.340 86 Y C -2.062 173.815 175.900 -0.039 0.000 1.252 86 Y CA -1.469 56.693 58.100 0.103 0.000 1.072 86 Y CB 0.763 39.245 38.460 0.037 0.000 1.343 86 Y HN 0.138 nan 8.280 nan 0.000 0.450 87 K N 2.373 122.869 120.400 0.160 0.000 2.587 87 K HA 0.551 4.871 4.320 -0.000 0.000 0.256 87 K C -2.090 174.713 176.600 0.339 0.000 0.974 87 K CA -0.787 55.587 56.287 0.144 0.000 0.855 87 K CB 2.198 34.669 32.500 -0.049 0.000 1.292 87 K HN 1.002 nan 8.250 nan 0.000 0.444 88 M N 1.965 121.777 119.600 0.353 0.000 2.644 88 M HA 0.503 4.983 4.480 -0.000 0.000 0.316 88 M C -1.343 175.144 176.300 0.312 0.000 1.200 88 M CA -0.069 55.408 55.300 0.294 0.000 0.944 88 M CB 2.603 35.334 32.600 0.218 0.000 1.691 88 M HN 0.798 nan 8.290 nan 0.000 0.471 89 T N 3.450 118.212 114.554 0.347 0.000 2.952 89 T HA 0.471 4.821 4.350 -0.000 0.000 0.305 89 T C -1.650 173.252 174.700 0.337 0.000 1.064 89 T CA -0.604 61.693 62.100 0.327 0.000 1.008 89 T CB 1.654 70.710 68.868 0.312 0.000 1.078 89 T HN 0.604 nan 8.240 nan 0.000 0.459 90 L N 4.383 125.739 121.223 0.223 0.000 2.272 90 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 90 L C 1.373 178.263 176.870 0.033 0.000 1.045 90 L CA -0.368 54.418 54.840 -0.090 0.000 0.842 90 L CB 0.362 42.275 42.059 -0.243 0.000 1.224 90 L HN 0.612 nan 8.230 nan 0.000 0.430 91 R N 1.954 122.453 120.500 -0.002 0.000 2.313 91 R HA 0.174 4.514 4.340 -0.000 0.000 0.199 91 R C -0.215 176.186 176.300 0.168 0.000 0.958 91 R CA -0.064 56.111 56.100 0.124 0.000 1.047 91 R CB -0.182 30.176 30.300 0.097 0.000 0.955 91 R HN 0.334 nan 8.270 nan 0.000 0.481 92 K N 1.156 121.578 120.400 0.038 0.000 2.156 92 K HA 0.417 4.737 4.320 -0.000 0.000 0.250 92 K C -0.962 175.658 176.600 0.033 0.000 0.955 92 K CA -0.783 55.557 56.287 0.089 0.000 0.855 92 K CB 1.182 33.657 32.500 -0.041 0.000 1.101 92 K HN -0.142 nan 8.250 nan 0.000 0.434 93 F N 1.926 121.829 119.950 -0.079 0.000 2.556 93 F HA 0.293 4.820 4.527 -0.000 0.000 0.314 93 F C -1.891 173.651 175.800 -0.430 0.000 1.106 93 F CA -2.286 55.574 58.000 -0.233 0.000 0.911 93 F CB 2.003 40.736 39.000 -0.445 0.000 1.190 93 F HN 0.253 nan 8.300 nan 0.000 0.448 94 P HA 0.090 nan 4.420 nan 0.000 0.268 94 P C -0.052 177.137 177.300 -0.184 0.000 1.485 94 P CA 0.244 63.261 63.100 -0.139 0.000 1.102 94 P CB 0.181 31.831 31.700 -0.084 0.000 1.501 95 H N 0.685 119.793 119.070 0.063 0.000 2.553 95 H HA 0.060 4.616 4.556 -0.000 0.000 0.276 95 H C 0.883 176.221 175.328 0.015 0.000 0.979 95 H CA 0.340 56.408 56.048 0.032 0.000 1.268 95 H CB 0.285 30.066 29.762 0.032 0.000 1.450 95 H HN 0.385 nan 8.280 nan 0.000 0.527 96 Q N 1.964 121.846 119.800 0.137 0.000 2.297 96 Q HA 0.197 4.537 4.340 -0.000 0.000 0.267 96 Q C -0.766 175.286 176.000 0.087 0.000 1.006 96 Q CA -0.132 55.743 55.803 0.121 0.000 0.896 96 Q CB 0.680 29.490 28.738 0.120 0.000 1.186 96 Q HN -0.048 nan 8.270 nan 0.000 0.392 97 V N 6.096 126.084 119.914 0.124 0.000 2.546 97 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 97 V C 0.081 176.306 176.094 0.219 0.000 1.050 97 V CA -0.548 61.824 62.300 0.120 0.000 0.981 97 V CB 0.865 32.723 31.823 0.059 0.000 0.990 97 V HN 0.715 nan 8.190 nan 0.000 0.474 98 L N 5.660 126.931 121.223 0.080 0.000 2.317 98 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 98 L C 0.295 177.207 176.870 0.069 0.000 1.024 98 L CA -0.615 54.256 54.840 0.051 0.000 0.810 98 L CB 1.378 43.303 42.059 -0.223 0.000 1.240 98 L HN 0.631 nan 8.230 nan 0.000 0.427 99 R N 1.508 122.067 120.500 0.098 0.000 2.810 99 R HA 0.730 5.070 4.340 -0.000 0.000 0.245 99 R C -0.942 175.426 176.300 0.112 0.000 1.168 99 R CA -0.942 55.171 56.100 0.021 0.000 1.096 99 R CB 1.753 31.922 30.300 -0.217 0.000 1.259 99 R HN 0.579 nan 8.270 nan 0.000 0.518 100 E N 0.514 120.732 120.200 0.030 0.000 2.397 100 E HA 0.055 4.405 4.350 -0.000 0.000 0.293 100 E C -1.513 175.087 176.600 0.001 0.000 0.930 100 E CA -0.422 56.007 56.400 0.049 0.000 0.793 100 E CB 1.212 30.980 29.700 0.114 0.000 1.259 100 E HN 0.490 nan 8.360 nan 0.000 0.406 101 N N 4.045 122.733 118.700 -0.020 0.000 3.243 101 N HA 0.039 4.779 4.740 -0.000 0.000 0.310 101 N C -0.399 175.114 175.510 0.006 0.000 1.313 101 N CA -0.075 52.967 53.050 -0.013 0.000 1.204 101 N CB 0.129 38.600 38.487 -0.027 0.000 1.483 101 N HN 0.386 nan 8.380 nan 0.000 0.553 115 G N 2.024 110.830 108.800 0.010 0.000 2.506 115 G HA2 0.144 4.104 3.960 -0.000 0.000 0.188 115 G HA3 0.144 4.104 3.960 -0.000 0.000 0.188 115 G C 0.748 175.652 174.900 0.006 0.000 1.780 115 G CA 0.026 45.130 45.100 0.006 0.000 0.727 115 G HN 0.389 nan 8.290 nan 0.000 0.784 116 M N 1.170 120.774 119.600 0.006 0.000 2.371 116 M HA 0.357 4.837 4.480 -0.000 0.000 0.246 116 M C 0.994 177.303 176.300 0.015 0.000 1.103 116 M CA -0.266 55.038 55.300 0.007 0.000 1.010 116 M CB -0.047 32.555 32.600 0.002 0.000 1.457 116 M HN 0.285 nan 8.290 nan 0.000 0.486 117 R N 1.154 121.664 120.500 0.016 0.000 2.543 117 R HA 0.382 4.722 4.340 -0.000 0.000 0.277 117 R C 0.384 176.702 176.300 0.031 0.000 1.074 117 R CA 0.761 56.874 56.100 0.020 0.000 1.076 117 R CB 0.482 30.791 30.300 0.016 0.000 0.993 117 R HN 0.254 nan 8.270 nan 0.000 0.459 118 A N 2.848 125.691 122.820 0.037 0.000 2.312 118 A HA -0.228 4.092 4.320 -0.000 0.000 0.286 118 A C 1.005 178.634 177.584 0.074 0.000 1.425 118 A CA 1.014 53.084 52.037 0.055 0.000 0.748 118 A CB -1.723 17.305 19.000 0.046 0.000 1.126 118 A HN 1.025 nan 8.150 nan 0.000 0.368 119 A N 0.120 122.986 122.820 0.077 0.000 2.169 119 A HA 0.400 4.720 4.320 -0.000 0.000 0.212 119 A C 0.620 178.256 177.584 0.088 0.000 1.153 119 A CA 0.478 52.553 52.037 0.063 0.000 0.756 119 A CB -0.114 18.905 19.000 0.032 0.000 0.813 119 A HN 1.532 nan 8.150 nan 0.000 0.471 120 F N 1.733 121.676 119.950 -0.012 0.000 2.593 120 F HA 0.334 4.861 4.527 -0.000 0.000 0.393 120 F C 1.294 177.092 175.800 -0.003 0.000 1.037 120 F CA 0.111 58.100 58.000 -0.019 0.000 1.195 120 F CB 0.116 39.108 39.000 -0.014 0.000 1.034 120 F HN 0.187 nan 8.300 nan 0.000 0.552 121 G N 5.636 114.236 108.800 -0.333 0.000 2.684 121 G HA2 0.237 4.197 3.960 -0.000 0.000 0.255 121 G HA3 0.237 4.197 3.960 -0.000 0.000 0.255 121 G C -0.853 174.012 174.900 -0.058 0.000 1.219 121 G CA -0.747 44.249 45.100 -0.173 0.000 0.901 121 G HN 0.840 nan 8.290 nan 0.000 0.548 122 K N -1.062 119.346 120.400 0.013 0.000 2.166 122 K HA 0.563 4.883 4.320 -0.000 0.000 0.245 122 K C -0.472 176.166 176.600 0.064 0.000 0.967 122 K CA -0.939 55.393 56.287 0.074 0.000 0.863 122 K CB 1.817 34.360 32.500 0.072 0.000 1.107 122 K HN 0.274 nan 8.250 nan 0.000 0.436 123 I N 3.123 123.751 120.570 0.098 0.000 2.587 123 I HA -0.088 4.082 4.170 -0.000 0.000 0.284 123 I C 1.016 177.161 176.117 0.047 0.000 1.134 123 I CA -0.145 61.209 61.300 0.089 0.000 1.410 123 I CB 1.015 39.079 38.000 0.106 0.000 1.392 123 I HN 0.676 nan 8.210 nan 0.000 0.545 124 V N 2.762 122.689 119.914 0.021 0.000 3.572 124 V HA 0.669 4.789 4.120 -0.000 0.000 0.260 124 V C 0.647 176.712 176.094 -0.048 0.000 1.324 124 V CA 0.677 62.974 62.300 -0.004 0.000 1.068 124 V CB 0.148 31.974 31.823 0.005 0.000 0.837 124 V HN 0.812 nan 8.190 nan 0.000 0.450 125 G N 0.296 109.040 108.800 -0.094 0.000 2.494 125 G HA2 0.584 4.544 3.960 -0.000 0.000 0.308 125 G HA3 0.584 4.544 3.960 -0.000 0.000 0.308 125 G C -0.803 173.981 174.900 -0.194 0.000 1.263 125 G CA 0.272 45.278 45.100 -0.157 0.000 0.840 125 G HN 0.924 nan 8.290 nan 0.000 0.479 126 T N -3.059 111.318 114.554 -0.295 0.000 2.883 126 T HA 0.947 5.297 4.350 -0.000 0.000 0.301 126 T C -0.400 174.216 174.700 -0.139 0.000 1.158 126 T CA 0.295 62.265 62.100 -0.217 0.000 1.007 126 T CB 1.712 70.413 68.868 -0.279 0.000 1.186 126 T HN 2.327 nan 8.240 nan 0.000 0.499 127 A N 0.525 123.312 122.820 -0.054 0.000 2.588 127 A HA 1.005 5.325 4.320 -0.000 0.000 0.290 127 A C -1.108 176.480 177.584 0.006 0.000 1.136 127 A CA -0.733 51.302 52.037 -0.003 0.000 0.681 127 A CB 1.076 20.089 19.000 0.022 0.000 1.282 127 A HN 1.894 nan 8.150 nan 0.000 0.421 128 A N 0.461 123.288 122.820 0.011 0.000 2.330 128 A HA 0.717 5.037 4.320 -0.000 0.000 0.313 128 A C -0.306 177.298 177.584 0.032 0.000 1.124 128 A CA -0.564 51.483 52.037 0.016 0.000 0.774 128 A CB 0.745 19.734 19.000 -0.018 0.000 1.198 128 A HN 0.699 nan 8.150 nan 0.000 0.465 129 R N 1.151 121.685 120.500 0.058 0.000 2.308 129 R HA 0.521 4.861 4.340 -0.000 0.000 0.305 129 R C -1.147 175.175 176.300 0.038 0.000 1.053 129 R CA -0.175 55.956 56.100 0.051 0.000 0.957 129 R CB 1.300 31.639 30.300 0.065 0.000 1.022 129 R HN 0.443 nan 8.270 nan 0.000 0.461 130 V N 4.202 124.129 119.914 0.021 0.000 2.525 130 V HA 0.156 4.276 4.120 -0.000 0.000 0.299 130 V C -0.404 175.694 176.094 0.008 0.000 1.034 130 V CA -1.035 61.269 62.300 0.007 0.000 0.863 130 V CB 1.830 33.643 31.823 -0.016 0.000 0.999 130 V HN 0.639 nan 8.190 nan 0.000 0.423 131 Q N 2.532 122.338 119.800 0.010 0.000 2.299 131 Q HA 0.585 4.925 4.340 -0.000 0.000 0.246 131 Q C 0.417 176.417 176.000 0.001 0.000 0.935 131 Q CA -0.261 55.547 55.803 0.008 0.000 0.887 131 Q CB 1.559 30.304 28.738 0.011 0.000 1.223 131 Q HN 0.907 nan 8.270 nan 0.000 0.439 132 A N 0.636 123.456 122.820 -0.001 0.000 2.531 132 A HA 0.395 4.715 4.320 -0.000 0.000 0.236 132 A C 1.208 178.789 177.584 -0.004 0.000 1.062 132 A CA 0.920 52.954 52.037 -0.006 0.000 0.760 132 A CB -0.442 18.554 19.000 -0.007 0.000 0.995 132 A HN 1.044 nan 8.150 nan 0.000 0.501 133 G N 1.150 109.945 108.800 -0.007 0.000 2.175 133 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 133 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 133 G C 0.068 174.967 174.900 -0.002 0.000 0.982 133 G CA 0.473 45.571 45.100 -0.003 0.000 0.641 133 G HN 0.874 nan 8.290 nan 0.000 0.527 134 E N 0.189 120.385 120.200 -0.007 0.000 2.314 134 E HA 0.433 4.783 4.350 -0.000 0.000 0.262 134 E C 0.138 176.724 176.600 -0.022 0.000 1.093 134 E CA -0.457 55.938 56.400 -0.008 0.000 0.908 134 E CB 0.524 30.220 29.700 -0.007 0.000 1.091 134 E HN 0.445 nan 8.360 nan 0.000 0.425 135 Q N 1.760 121.548 119.800 -0.020 0.000 2.377 135 Q HA 0.087 4.427 4.340 -0.000 0.000 0.249 135 Q C 0.362 176.310 176.000 -0.086 0.000 1.005 135 Q CA -0.257 55.523 55.803 -0.037 0.000 0.912 135 Q CB 1.101 29.837 28.738 -0.004 0.000 1.223 135 Q HN 0.386 nan 8.270 nan 0.000 0.459 136 L N 3.049 124.183 121.223 -0.149 0.000 2.068 136 L HA 0.199 4.539 4.340 -0.000 0.000 0.204 136 L C -0.346 176.230 176.870 -0.489 0.000 1.076 136 L CA 1.758 56.411 54.840 -0.311 0.000 0.753 136 L CB 0.274 42.143 42.059 -0.318 0.000 0.910 136 L HN 0.446 nan 8.230 nan 0.000 0.439 137 F N -1.346 118.474 119.950 -0.216 0.000 2.598 137 F HA 0.562 5.089 4.527 -0.000 0.000 0.327 137 F C -0.211 175.492 175.800 -0.161 0.000 1.057 137 F CA -0.749 57.116 58.000 -0.224 0.000 0.957 137 F CB 2.039 40.761 39.000 -0.463 0.000 1.278 137 F HN -0.410 nan 8.300 nan 0.000 0.484 138 T N 1.557 116.258 114.554 0.245 0.000 3.842 138 T HA 0.563 4.913 4.350 -0.000 0.000 0.336 138 T C -1.040 173.640 174.700 -0.032 0.000 0.900 138 T CA -0.634 61.512 62.100 0.076 0.000 1.022 138 T CB 0.987 69.850 68.868 -0.008 0.000 1.068 138 T HN 0.748 nan 8.240 nan 0.000 0.464 139 A N 2.854 125.652 122.820 -0.038 0.000 2.311 139 A HA 0.949 5.269 4.320 -0.000 0.000 0.334 139 A C -1.561 175.713 177.584 -0.517 0.000 1.139 139 A CA -0.672 51.277 52.037 -0.147 0.000 0.830 139 A CB 0.908 19.846 19.000 -0.104 0.000 1.234 139 A HN 0.732 nan 8.150 nan 0.000 0.483 140 Y N -0.522 119.720 120.300 -0.098 0.000 2.425 140 Y HA 0.562 5.112 4.550 -0.000 0.000 0.344 140 Y C 0.444 176.193 175.900 -0.252 0.000 0.969 140 Y CA -0.688 57.279 58.100 -0.221 0.000 1.052 140 Y CB 1.907 40.099 38.460 -0.448 0.000 1.215 140 Y HN 1.065 nan 8.280 nan 0.000 0.451 141 C N 0.103 119.515 119.300 0.186 0.000 3.336 141 C HA 0.612 5.072 4.460 -0.000 0.000 0.339 141 C C -1.405 173.827 174.990 0.404 0.000 1.468 141 C CA -1.151 58.086 59.018 0.364 0.000 1.287 141 C CB 1.582 29.413 27.740 0.152 0.000 1.682 141 C HN 0.790 nan 8.230 nan 0.000 0.451 142 N N 0.908 119.783 118.700 0.290 0.000 2.479 142 N HA 0.326 5.066 4.740 -0.000 0.000 0.285 142 N C 1.346 176.921 175.510 0.108 0.000 1.075 142 N CA -0.294 52.856 53.050 0.166 0.000 0.967 142 N CB 1.913 40.467 38.487 0.111 0.000 1.137 142 N HN 0.688 nan 8.380 nan 0.000 0.472 143 V N 2.028 121.988 119.914 0.078 0.000 2.481 143 V HA -0.329 3.791 4.120 -0.000 0.000 0.263 143 V C 1.783 177.894 176.094 0.029 0.000 1.108 143 V CA 1.825 64.153 62.300 0.047 0.000 1.113 143 V CB -0.743 31.101 31.823 0.035 0.000 0.684 143 V HN 0.677 nan 8.190 nan 0.000 0.467 144 E N 0.302 120.527 120.200 0.042 0.000 2.015 144 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 144 E C 1.629 178.247 176.600 0.031 0.000 0.991 144 E CA 1.298 57.718 56.400 0.033 0.000 0.802 144 E CB -0.289 29.444 29.700 0.055 0.000 0.759 144 E HN 0.625 nan 8.360 nan 0.000 0.447 145 D N 0.809 121.266 120.400 0.094 0.000 2.352 145 D HA 0.021 4.661 4.640 -0.000 0.000 0.232 145 D C 1.489 177.802 176.300 0.022 0.000 1.055 145 D CA 0.458 54.559 54.000 0.168 0.000 0.891 145 D CB 0.029 40.945 40.800 0.193 0.000 0.897 145 D HN 0.150 nan 8.370 nan 0.000 0.529 146 A N 1.296 124.099 122.820 -0.028 0.000 1.917 146 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 146 A C 2.039 179.550 177.584 -0.123 0.000 1.182 146 A CA 1.209 53.208 52.037 -0.065 0.000 0.633 146 A CB -0.170 18.806 19.000 -0.041 0.000 0.819 146 A HN 0.015 nan 8.150 nan 0.000 0.448 147 E N -0.461 119.631 120.200 -0.180 0.000 2.268 147 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 147 E C 1.720 178.182 176.600 -0.230 0.000 0.995 147 E CA 0.800 57.069 56.400 -0.218 0.000 0.836 147 E CB -0.417 29.128 29.700 -0.259 0.000 0.763 147 E HN 0.753 nan 8.360 nan 0.000 0.491 148 H N -0.149 118.866 119.070 -0.091 0.000 2.317 148 H HA 0.009 4.565 4.556 -0.000 0.000 0.304 148 H C 2.280 177.511 175.328 -0.163 0.000 1.067 148 H CA 0.973 56.971 56.048 -0.084 0.000 1.352 148 H CB -0.578 29.096 29.762 -0.146 0.000 1.398 148 H HN 0.009 nan 8.280 nan 0.000 0.510 149 V N 1.736 121.552 119.914 -0.163 0.000 2.469 149 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 149 V C 1.962 177.702 176.094 -0.589 0.000 1.064 149 V CA 1.792 63.811 62.300 -0.469 0.000 1.066 149 V CB -0.309 31.220 31.823 -0.490 0.000 0.667 149 V HN 0.314 nan 8.190 nan 0.000 0.461 150 K N -0.618 119.590 120.400 -0.319 0.000 2.211 150 K HA -0.167 4.153 4.320 -0.000 0.000 0.203 150 K C 2.056 178.554 176.600 -0.170 0.000 1.050 150 K CA 1.396 57.558 56.287 -0.208 0.000 0.945 150 K CB -0.030 32.405 32.500 -0.109 0.000 0.732 150 K HN 0.396 nan 8.250 nan 0.000 0.451 151 E N 0.819 120.916 120.200 -0.172 0.000 2.170 151 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 151 E C 1.680 178.088 176.600 -0.322 0.000 0.981 151 E CA 0.860 57.132 56.400 -0.214 0.000 0.830 151 E CB -0.004 29.607 29.700 -0.149 0.000 0.775 151 E HN 0.234 nan 8.360 nan 0.000 0.470 152 A N 0.022 122.690 122.820 -0.254 0.000 1.902 152 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 152 A C 2.153 179.672 177.584 -0.108 0.000 1.181 152 A CA 1.181 53.084 52.037 -0.224 0.000 0.623 152 A CB -0.936 17.928 19.000 -0.226 0.000 0.818 152 A HN 0.398 nan 8.150 nan 0.000 0.443 153 F N -1.092 118.697 119.950 -0.267 0.000 2.325 153 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 153 F C 2.613 178.141 175.800 -0.453 0.000 1.090 153 F CA 0.697 58.540 58.000 -0.261 0.000 1.392 153 F CB -0.042 38.883 39.000 -0.126 0.000 1.053 153 F HN 0.203 nan 8.300 nan 0.000 0.521 154 R N 1.130 121.425 120.500 -0.342 0.000 2.148 154 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 154 R C 2.039 177.850 176.300 -0.817 0.000 1.103 154 R CA 0.889 56.511 56.100 -0.797 0.000 0.983 154 R CB -0.030 30.031 30.300 -0.398 0.000 0.874 154 R HN 0.258 nan 8.270 nan 0.000 0.451 155 R N -0.665 119.567 120.500 -0.447 0.000 2.127 155 R HA 0.091 4.431 4.340 -0.000 0.000 0.217 155 R C 2.175 178.342 176.300 -0.222 0.000 1.074 155 R CA 0.813 56.728 56.100 -0.308 0.000 0.991 155 R CB -0.015 30.130 30.300 -0.258 0.000 0.895 155 R HN 0.135 nan 8.270 nan 0.000 0.450 156 A N 1.520 124.220 122.820 -0.200 0.000 1.898 156 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 156 A C 1.875 179.477 177.584 0.030 0.000 1.181 156 A CA 1.130 53.114 52.037 -0.088 0.000 0.620 156 A CB -0.623 18.298 19.000 -0.131 0.000 0.819 156 A HN 0.510 nan 8.150 nan 0.000 0.442 157 Y N -0.626 119.681 120.300 0.012 0.000 2.632 157 Y HA 0.144 4.694 4.550 -0.000 0.000 0.301 157 Y C 1.282 177.185 175.900 0.004 0.000 1.172 157 Y CA 0.116 58.222 58.100 0.010 0.000 1.328 157 Y CB -1.077 37.385 38.460 0.004 0.000 1.016 157 Y HN 0.220 nan 8.280 nan 0.000 0.529 158 N N 0.980 119.829 118.700 0.248 0.000 2.412 158 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 158 N C 0.563 176.130 175.510 0.096 0.000 1.101 158 N CA 0.400 53.563 53.050 0.189 0.000 0.881 158 N CB 0.112 38.642 38.487 0.072 0.000 0.969 158 N HN 0.538 nan 8.380 nan 0.000 0.459 159 K N 0.505 120.953 120.400 0.081 0.000 2.438 159 K HA 0.269 4.589 4.320 -0.000 0.000 0.205 159 K C 0.199 176.833 176.600 0.056 0.000 1.033 159 K CA 0.032 56.350 56.287 0.051 0.000 1.089 159 K CB 0.932 33.448 32.500 0.026 0.000 0.857 159 K HN 0.177 nan 8.250 nan 0.000 0.522 160 I N -3.788 116.828 120.570 0.076 0.000 2.730 160 I HA 0.326 4.496 4.170 -0.000 0.000 0.298 160 I C 0.911 177.055 176.117 0.046 0.000 1.089 160 I CA -0.902 60.433 61.300 0.058 0.000 1.041 160 I CB 2.015 40.053 38.000 0.062 0.000 1.235 160 I HN -0.253 nan 8.210 nan 0.000 0.423 161 T N 1.898 116.471 114.554 0.031 0.000 2.665 161 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 161 T C -1.156 173.546 174.700 0.003 0.000 1.035 161 T CA 1.595 63.707 62.100 0.020 0.000 1.151 161 T CB -1.465 67.416 68.868 0.021 0.000 0.862 161 T HN 0.649 nan 8.240 nan 0.000 0.438 162 P HA 0.359 nan 4.420 nan 0.000 0.276 162 P C -0.721 176.543 177.300 -0.061 0.000 1.261 162 P CA -0.229 62.855 63.100 -0.027 0.000 0.800 162 P CB 0.770 32.456 31.700 -0.023 0.000 1.066 163 S N -0.493 115.151 115.700 -0.093 0.000 2.610 163 S HA 0.444 4.914 4.470 -0.000 0.000 0.273 163 S C 0.078 174.578 174.600 -0.167 0.000 1.274 163 S CA -0.335 57.761 58.200 -0.175 0.000 1.023 163 S CB 0.223 63.335 63.200 -0.147 0.000 0.962 163 S HN 0.519 nan 8.310 nan 0.000 0.523 164 C N 1.214 120.353 119.300 -0.268 0.000 3.044 164 C HA 0.667 5.127 4.460 -0.000 0.000 0.315 164 C C -0.222 174.708 174.990 -0.101 0.000 1.320 164 C CA -1.098 57.838 59.018 -0.136 0.000 1.582 164 C CB 1.484 29.209 27.740 -0.025 0.000 2.039 164 C HN 0.835 nan 8.230 nan 0.000 0.466 165 R N 0.756 121.249 120.500 -0.012 0.000 2.534 165 R HA 0.638 4.978 4.340 -0.000 0.000 0.301 165 R C -1.298 175.053 176.300 0.085 0.000 0.961 165 R CA -0.334 55.781 56.100 0.026 0.000 0.871 165 R CB 1.247 31.555 30.300 0.014 0.000 1.170 165 R HN 0.592 nan 8.270 nan 0.000 0.446 166 I N 3.287 123.940 120.570 0.138 0.000 2.291 166 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 166 I C 0.000 176.197 176.117 0.133 0.000 1.050 166 I CA -0.186 61.231 61.300 0.195 0.000 1.245 166 I CB 0.767 38.916 38.000 0.249 0.000 1.405 166 I HN 0.348 nan 8.210 nan 0.000 0.478 167 K N 6.644 127.114 120.400 0.117 0.000 2.358 167 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 167 K C -1.100 175.548 176.600 0.081 0.000 0.956 167 K CA -0.577 55.758 56.287 0.080 0.000 0.834 167 K CB 1.785 34.318 32.500 0.055 0.000 1.102 167 K HN 0.300 nan 8.250 nan 0.000 0.431 168 V N 5.241 125.192 119.914 0.062 0.000 2.488 168 V HA 0.044 4.164 4.120 -0.000 0.000 0.277 168 V C 0.888 177.011 176.094 0.047 0.000 1.046 168 V CA -0.119 62.211 62.300 0.050 0.000 0.986 168 V CB 1.127 32.972 31.823 0.037 0.000 0.989 168 V HN 0.873 nan 8.190 nan 0.000 0.475 169 E N 4.984 125.213 120.200 0.049 0.000 2.046 169 E HA 0.065 4.415 4.350 -0.000 0.000 0.199 169 E C 0.624 177.261 176.600 0.060 0.000 0.948 169 E CA 0.224 56.658 56.400 0.056 0.000 0.876 169 E CB 0.058 29.796 29.700 0.064 0.000 0.901 169 E HN 0.694 nan 8.360 nan 0.000 0.479 170 R N 0.741 121.287 120.500 0.076 0.000 2.308 170 R HA 0.613 4.953 4.340 -0.000 0.000 0.325 170 R C 0.048 176.392 176.300 0.073 0.000 1.161 170 R CA -0.050 56.098 56.100 0.080 0.000 1.022 170 R CB 0.219 30.583 30.300 0.106 0.000 1.091 170 R HN 0.235 nan 8.270 nan 0.000 0.497 171 G N 2.714 111.547 108.800 0.055 0.000 2.312 171 G HA2 0.044 4.004 3.960 -0.000 0.000 0.279 171 G HA3 0.044 4.004 3.960 -0.000 0.000 0.279 171 G C -0.389 174.532 174.900 0.035 0.000 2.698 171 G CA -0.819 44.309 45.100 0.048 0.000 0.764 171 G HN 0.695 nan 8.290 nan 0.000 0.465 172 E N 0.396 120.615 120.200 0.031 0.000 2.651 172 E HA 0.221 4.571 4.350 -0.000 0.000 0.208 172 E C 0.017 176.629 176.600 0.020 0.000 0.997 172 E CA -0.381 56.033 56.400 0.024 0.000 1.020 172 E CB 0.610 30.324 29.700 0.023 0.000 1.052 172 E HN 0.394 nan 8.360 nan 0.000 0.465 173 E N 1.855 122.068 120.200 0.022 0.000 2.110 173 E HA 0.237 4.586 4.350 -0.000 0.000 0.300 173 E C -0.548 176.059 176.600 0.012 0.000 1.278 173 E CA -0.044 56.367 56.400 0.017 0.000 1.365 173 E CB 0.262 29.975 29.700 0.021 0.000 1.283 173 E HN 0.334 nan 8.360 nan 0.000 0.490 174 L N 0.000 121.229 121.223 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 54.843 54.840 0.004 0.000 0.813 174 L CB 0.000 42.062 42.059 0.006 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502