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 1bjz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE XXXXXXXXXX XXXNLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 R N 0.339 120.815 120.500 -0.040 0.000 2.093 3 R HA 0.377 4.717 4.340 -0.001 0.000 0.224 3 R C -0.057 176.183 176.300 -0.100 0.000 1.101 3 R CA 0.956 57.022 56.100 -0.056 0.000 0.979 3 R CB -0.245 30.023 30.300 -0.052 0.000 0.877 3 R HN 0.573 nan 8.270 nan 0.000 0.441 4 L N 2.462 123.596 121.223 -0.149 0.000 2.337 4 L HA 0.356 4.696 4.340 -0.001 0.000 0.269 4 L C -1.313 175.382 176.870 -0.291 0.000 1.018 4 L CA -0.543 54.097 54.840 -0.334 0.000 0.876 4 L CB 1.025 42.744 42.059 -0.567 0.000 1.236 4 L HN 0.374 nan 8.230 nan 0.000 0.436 5 N N 0.647 119.266 118.700 -0.136 0.000 2.859 5 N HA 0.310 5.050 4.740 -0.001 0.000 0.250 5 N C 0.185 175.708 175.510 0.023 0.000 1.341 5 N CA -1.085 51.982 53.050 0.029 0.000 0.881 5 N CB 1.597 40.109 38.487 0.042 0.000 1.516 5 N HN 0.145 nan 8.380 nan 0.000 0.503 6 R N 0.771 121.308 120.500 0.061 0.000 2.162 6 R HA -0.323 4.016 4.340 -0.001 0.000 0.245 6 R C 1.788 178.090 176.300 0.003 0.000 1.129 6 R CA 2.679 58.798 56.100 0.031 0.000 0.940 6 R CB -0.379 29.937 30.300 0.027 0.000 0.875 6 R HN 0.830 nan 8.270 nan 0.000 0.437 7 E N -0.242 119.960 120.200 0.003 0.000 2.037 7 E HA -0.278 4.072 4.350 -0.001 0.000 0.214 7 E C 1.802 178.394 176.600 -0.013 0.000 1.041 7 E CA 2.465 58.862 56.400 -0.005 0.000 0.872 7 E CB -0.286 29.414 29.700 -0.000 0.000 0.785 7 E HN 0.345 nan 8.360 nan 0.000 0.476 8 S N -0.134 115.555 115.700 -0.017 0.000 2.368 8 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 8 S C 2.115 176.698 174.600 -0.028 0.000 1.030 8 S CA 1.163 59.349 58.200 -0.023 0.000 0.999 8 S CB -0.240 62.941 63.200 -0.031 0.000 0.844 8 S HN 0.246 nan 8.310 nan 0.000 0.459 9 V N 2.089 121.982 119.914 -0.034 0.000 2.324 9 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 9 V C 2.018 178.095 176.094 -0.028 0.000 1.060 9 V CA 1.684 63.966 62.300 -0.030 0.000 1.042 9 V CB -0.666 31.145 31.823 -0.019 0.000 0.650 9 V HN 0.463 nan 8.190 nan 0.000 0.450 10 I N -0.443 120.108 120.570 -0.032 0.000 2.286 10 I HA -0.153 4.017 4.170 -0.001 0.000 0.245 10 I C 2.309 178.392 176.117 -0.057 0.000 1.104 10 I CA 1.270 62.540 61.300 -0.050 0.000 1.397 10 I CB -0.475 37.492 38.000 -0.054 0.000 1.072 10 I HN 0.279 nan 8.210 nan 0.000 0.417 11 D N 1.355 121.733 120.400 -0.036 0.000 2.106 11 D HA -0.196 4.444 4.640 -0.001 0.000 0.191 11 D C 2.252 178.544 176.300 -0.013 0.000 0.997 11 D CA 1.813 55.802 54.000 -0.018 0.000 0.834 11 D CB -0.208 40.592 40.800 -0.001 0.000 0.956 11 D HN 0.327 nan 8.370 nan 0.000 0.448 12 A N 0.767 123.579 122.820 -0.014 0.000 1.933 12 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 12 A C 2.287 179.862 177.584 -0.015 0.000 1.175 12 A CA 2.337 54.369 52.037 -0.009 0.000 0.628 12 A CB -0.666 18.328 19.000 -0.011 0.000 0.814 12 A HN 0.252 nan 8.150 nan 0.000 0.444 13 A N -0.257 122.544 122.820 -0.033 0.000 1.873 13 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 13 A C 2.167 179.710 177.584 -0.067 0.000 1.186 13 A CA 1.405 53.416 52.037 -0.044 0.000 0.616 13 A CB -0.579 18.389 19.000 -0.053 0.000 0.823 13 A HN 0.461 nan 8.150 nan 0.000 0.442 14 L N -0.839 120.313 121.223 -0.118 0.000 2.046 14 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 14 L C 2.685 179.548 176.870 -0.013 0.000 1.077 14 L CA 1.892 56.604 54.840 -0.214 0.000 0.747 14 L CB -0.507 41.299 42.059 -0.422 0.000 0.896 14 L HN 0.612 nan 8.230 nan 0.000 0.432 15 E N 0.413 120.633 120.200 0.034 0.000 2.077 15 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 15 E C 2.212 178.843 176.600 0.051 0.000 0.989 15 E CA 1.151 57.596 56.400 0.074 0.000 0.800 15 E CB -0.008 29.724 29.700 0.053 0.000 0.746 15 E HN 0.270 nan 8.360 nan 0.000 0.452 16 L N 0.821 122.058 121.223 0.023 0.000 2.093 16 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 16 L C 2.246 179.130 176.870 0.023 0.000 1.085 16 L CA 1.230 56.081 54.840 0.018 0.000 0.755 16 L CB -0.621 41.442 42.059 0.007 0.000 0.904 16 L HN 0.295 nan 8.230 nan 0.000 0.435 17 L N 0.128 121.362 121.223 0.019 0.000 2.013 17 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 17 L C 2.215 179.120 176.870 0.059 0.000 1.073 17 L CA 1.889 56.745 54.840 0.026 0.000 0.753 17 L CB -1.146 40.915 42.059 0.003 0.000 0.890 17 L HN 0.377 nan 8.230 nan 0.000 0.432 18 N N -0.099 118.658 118.700 0.095 0.000 2.223 18 N HA -0.172 4.568 4.740 -0.001 0.000 0.185 18 N C 1.749 177.287 175.510 0.048 0.000 1.016 18 N CA 1.524 54.629 53.050 0.091 0.000 0.863 18 N CB -0.104 38.452 38.487 0.114 0.000 0.983 18 N HN 0.594 nan 8.380 nan 0.000 0.429 19 E N -0.750 119.474 120.200 0.039 0.000 2.107 19 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 19 E C 1.053 177.663 176.600 0.017 0.000 0.982 19 E CA 1.443 57.857 56.400 0.024 0.000 0.809 19 E CB 0.124 29.836 29.700 0.021 0.000 0.756 19 E HN 0.458 nan 8.360 nan 0.000 0.459 20 T N -2.681 111.883 114.554 0.018 0.000 3.111 20 T HA 0.444 4.794 4.350 -0.001 0.000 0.284 20 T C 0.664 175.371 174.700 0.012 0.000 0.983 20 T CA -0.078 62.029 62.100 0.012 0.000 0.900 20 T CB 0.878 69.752 68.868 0.010 0.000 1.132 20 T HN 0.283 nan 8.240 nan 0.000 0.531 21 G N 1.674 110.484 108.800 0.017 0.000 2.860 21 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.553 21 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.553 21 G C 0.459 175.366 174.900 0.013 0.000 1.439 21 G CA -0.201 44.909 45.100 0.016 0.000 0.879 21 G HN 0.496 nan 8.290 nan 0.000 0.545 22 I N -0.424 120.153 120.570 0.011 0.000 2.493 22 I HA -0.068 4.102 4.170 -0.001 0.000 0.254 22 I C 1.878 177.998 176.117 0.005 0.000 1.160 22 I CA 1.960 63.264 61.300 0.007 0.000 1.445 22 I CB -0.108 37.897 38.000 0.008 0.000 1.086 22 I HN 0.568 nan 8.210 nan 0.000 0.433 23 D N 0.433 120.836 120.400 0.005 0.000 2.162 23 D HA -0.027 4.613 4.640 -0.001 0.000 0.205 23 D C 2.004 178.308 176.300 0.005 0.000 0.964 23 D CA 1.312 55.315 54.000 0.005 0.000 0.847 23 D CB -0.172 40.630 40.800 0.003 0.000 0.988 23 D HN 0.447 nan 8.370 nan 0.000 0.480 24 G N 0.648 109.451 108.800 0.005 0.000 2.598 24 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.215 24 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.215 24 G C 0.736 175.640 174.900 0.007 0.000 1.131 24 G CA -0.180 44.923 45.100 0.006 0.000 0.785 24 G HN 0.142 nan 8.290 nan 0.000 0.539 25 L N 3.217 124.445 121.223 0.007 0.000 2.485 25 L HA 0.388 4.728 4.340 -0.001 0.000 0.279 25 L C 0.436 177.311 176.870 0.008 0.000 1.124 25 L CA 0.121 54.964 54.840 0.006 0.000 0.888 25 L CB 0.352 42.412 42.059 0.002 0.000 1.217 25 L HN 0.097 nan 8.230 nan 0.000 0.464 26 T N -0.967 113.594 114.554 0.012 0.000 2.908 26 T HA 0.350 4.700 4.350 -0.001 0.000 0.290 26 T C 1.162 175.875 174.700 0.022 0.000 1.034 26 T CA -0.091 62.019 62.100 0.017 0.000 1.010 26 T CB 1.415 70.293 68.868 0.017 0.000 1.068 26 T HN 0.557 nan 8.240 nan 0.000 0.481 27 T N -0.576 113.997 114.554 0.032 0.000 2.915 27 T HA -0.125 4.225 4.350 -0.001 0.000 0.269 27 T C 1.835 176.562 174.700 0.044 0.000 1.071 27 T CA 0.822 62.948 62.100 0.043 0.000 1.132 27 T CB -0.289 68.619 68.868 0.066 0.000 0.878 27 T HN 0.691 nan 8.240 nan 0.000 0.479 28 R N 1.540 122.062 120.500 0.038 0.000 2.070 28 R HA -0.034 4.306 4.340 -0.001 0.000 0.232 28 R C 2.604 178.919 176.300 0.025 0.000 1.138 28 R CA 1.674 57.793 56.100 0.032 0.000 0.936 28 R CB -0.268 30.047 30.300 0.025 0.000 0.839 28 R HN 0.396 nan 8.270 nan 0.000 0.429 29 K N 0.095 120.507 120.400 0.020 0.000 2.211 29 K HA -0.130 4.190 4.320 -0.001 0.000 0.203 29 K C 2.036 178.646 176.600 0.015 0.000 1.050 29 K CA 0.950 57.246 56.287 0.015 0.000 0.945 29 K CB -0.063 32.444 32.500 0.012 0.000 0.732 29 K HN 0.166 nan 8.250 nan 0.000 0.451 30 L N 0.960 122.193 121.223 0.018 0.000 2.046 30 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 30 L C 2.143 179.024 176.870 0.017 0.000 1.077 30 L CA 2.016 56.864 54.840 0.015 0.000 0.747 30 L CB -0.775 41.294 42.059 0.016 0.000 0.896 30 L HN 0.166 nan 8.230 nan 0.000 0.432 31 A N -0.874 121.963 122.820 0.028 0.000 1.865 31 A HA -0.297 4.022 4.320 -0.001 0.000 0.217 31 A C 2.187 179.782 177.584 0.019 0.000 1.191 31 A CA 2.075 54.130 52.037 0.031 0.000 0.623 31 A CB -0.712 18.314 19.000 0.044 0.000 0.826 31 A HN 0.673 nan 8.150 nan 0.000 0.444 32 Q N -0.801 119.009 119.800 0.017 0.000 2.096 32 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 32 Q C 2.226 178.230 176.000 0.007 0.000 0.982 32 Q CA 1.764 57.574 55.803 0.011 0.000 0.850 32 Q CB -0.211 28.533 28.738 0.011 0.000 0.901 32 Q HN 0.725 nan 8.270 nan 0.000 0.422 33 K N 0.913 121.318 120.400 0.007 0.000 2.057 33 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 33 K C 1.917 178.518 176.600 0.001 0.000 1.049 33 K CA 0.939 57.229 56.287 0.004 0.000 0.931 33 K CB -0.008 32.495 32.500 0.005 0.000 0.714 33 K HN 0.160 nan 8.250 nan 0.000 0.440 34 L N -0.450 120.772 121.223 -0.001 0.000 2.291 34 L HA 0.009 4.349 4.340 -0.001 0.000 0.214 34 L C 1.059 177.924 176.870 -0.009 0.000 1.120 34 L CA 0.776 55.610 54.840 -0.009 0.000 0.799 34 L CB -0.139 41.910 42.059 -0.016 0.000 0.925 34 L HN 0.597 nan 8.230 nan 0.000 0.446 35 G N 1.227 110.025 108.800 -0.002 0.000 2.204 35 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 35 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 35 G C -0.040 174.859 174.900 -0.001 0.000 1.062 35 G CA 0.394 45.493 45.100 -0.002 0.000 0.798 35 G HN 0.450 nan 8.290 nan 0.000 0.496 36 I N -4.813 115.760 120.570 0.005 0.000 3.264 36 I HA 0.869 5.039 4.170 -0.001 0.000 0.315 36 I C -0.168 175.963 176.117 0.023 0.000 1.154 36 I CA -1.672 59.634 61.300 0.010 0.000 0.962 36 I CB 1.506 39.512 38.000 0.010 0.000 1.265 36 I HN -0.129 nan 8.210 nan 0.000 0.463 37 E N 1.807 122.024 120.200 0.029 0.000 2.366 37 E HA 0.113 4.462 4.350 -0.001 0.000 0.266 37 E C 0.335 176.971 176.600 0.061 0.000 1.051 37 E CA -0.070 56.352 56.400 0.036 0.000 0.884 37 E CB 1.287 31.004 29.700 0.030 0.000 1.006 37 E HN 0.671 nan 8.360 nan 0.000 0.417 38 Q N 1.576 121.411 119.800 0.058 0.000 2.112 38 Q HA -0.175 4.165 4.340 -0.001 0.000 0.206 38 Q C -0.769 175.311 176.000 0.134 0.000 0.987 38 Q CA 1.728 57.582 55.803 0.084 0.000 0.858 38 Q CB -0.788 27.986 28.738 0.060 0.000 0.905 38 Q HN 0.386 nan 8.270 nan 0.000 0.420 39 P HA -0.083 nan 4.420 nan 0.000 0.221 39 P C 0.979 178.423 177.300 0.240 0.000 1.150 39 P CA 1.260 64.450 63.100 0.151 0.000 0.800 39 P CB 0.025 31.766 31.700 0.069 0.000 0.787 40 T N -0.181 114.478 114.554 0.175 0.000 2.777 40 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 40 T C 1.647 176.544 174.700 0.328 0.000 1.040 40 T CA 0.907 63.121 62.100 0.191 0.000 1.141 40 T CB -0.867 68.060 68.868 0.098 0.000 0.868 40 T HN 0.001 nan 8.240 nan 0.000 0.444 41 L N 0.504 121.879 121.223 0.254 0.000 1.994 41 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 41 L C 2.161 179.220 176.870 0.315 0.000 1.071 41 L CA 1.708 56.699 54.840 0.252 0.000 0.745 41 L CB -1.055 41.096 42.059 0.153 0.000 0.892 41 L HN 0.314 nan 8.230 nan 0.000 0.431 42 Y N -1.244 119.160 120.300 0.173 0.000 2.173 42 Y HA -0.385 4.164 4.550 -0.001 0.000 0.282 42 Y C 2.298 178.290 175.900 0.153 0.000 1.192 42 Y CA 2.289 60.469 58.100 0.133 0.000 1.176 42 Y CB -0.798 37.722 38.460 0.100 0.000 0.969 42 Y HN 0.446 nan 8.280 nan 0.000 0.519 43 W N 0.495 121.845 121.300 0.083 0.000 2.342 43 W HA -0.250 4.411 4.660 0.001 0.000 0.297 43 W C 2.401 178.766 176.519 -0.256 0.000 1.213 43 W CA 2.572 59.863 57.345 -0.090 0.000 1.251 43 W CB -0.381 29.044 29.460 -0.059 0.000 1.136 43 W HN 0.211 nan 8.180 nan 0.000 0.526 44 H N -2.082 117.119 119.070 0.218 0.000 2.465 44 H HA 0.162 4.718 4.556 -0.000 0.000 0.289 44 H C -0.228 175.056 175.328 -0.073 0.000 1.022 44 H CA 1.152 57.254 56.048 0.090 0.000 1.340 44 H CB 0.046 29.926 29.762 0.198 0.000 1.437 44 H HN -0.194 nan 8.280 nan 0.000 0.539 45 V N 2.648 122.575 119.914 0.023 0.000 2.462 45 V HA 0.090 4.209 4.120 -0.001 0.000 0.288 45 V C 0.623 176.611 176.094 -0.177 0.000 1.020 45 V CA -0.749 61.515 62.300 -0.060 0.000 0.857 45 V CB 2.275 34.104 31.823 0.011 0.000 1.013 45 V HN 0.070 nan 8.190 nan 0.000 0.431 46 K N 3.058 123.280 120.400 -0.296 0.000 2.147 46 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 46 K C 0.586 177.118 176.600 -0.113 0.000 1.049 46 K CA 1.362 57.394 56.287 -0.425 0.000 0.936 46 K CB -0.058 32.230 32.500 -0.353 0.000 0.722 46 K HN 0.973 nan 8.250 nan 0.000 0.446 47 N N -2.471 116.201 118.700 -0.047 0.000 3.356 47 N HA 0.035 4.774 4.740 -0.001 0.000 0.246 47 N C 0.076 175.589 175.510 0.005 0.000 1.480 47 N CA -0.685 52.376 53.050 0.018 0.000 0.877 47 N CB 0.729 39.233 38.487 0.029 0.000 1.431 47 N HN -0.260 nan 8.380 nan 0.000 0.500 48 K N -0.423 119.986 120.400 0.015 0.000 2.057 48 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 48 K C 1.826 178.421 176.600 -0.007 0.000 1.049 48 K CA 1.410 57.700 56.287 0.005 0.000 0.931 48 K CB -0.097 32.409 32.500 0.010 0.000 0.714 48 K HN 0.460 nan 8.250 nan 0.000 0.440 49 R N 0.824 121.319 120.500 -0.008 0.000 2.096 49 R HA -0.121 4.219 4.340 -0.001 0.000 0.240 49 R C 1.955 178.239 176.300 -0.026 0.000 1.139 49 R CA 2.021 58.111 56.100 -0.016 0.000 0.952 49 R CB -0.918 29.374 30.300 -0.014 0.000 0.854 49 R HN 0.306 nan 8.270 nan 0.000 0.436 50 A N 0.455 123.256 122.820 -0.032 0.000 1.908 50 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 50 A C 2.100 179.661 177.584 -0.039 0.000 1.181 50 A CA 1.607 53.618 52.037 -0.044 0.000 0.627 50 A CB -0.800 18.162 19.000 -0.063 0.000 0.818 50 A HN 0.386 nan 8.150 nan 0.000 0.445 51 L N -0.184 121.020 121.223 -0.031 0.000 1.994 51 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 51 L C 2.367 179.217 176.870 -0.033 0.000 1.071 51 L CA 1.801 56.624 54.840 -0.028 0.000 0.745 51 L CB -0.602 41.446 42.059 -0.018 0.000 0.892 51 L HN 0.418 nan 8.230 nan 0.000 0.431 52 L N -0.637 120.569 121.223 -0.028 0.000 2.042 52 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 52 L C 2.341 179.191 176.870 -0.033 0.000 1.076 52 L CA 1.475 56.298 54.840 -0.029 0.000 0.749 52 L CB -0.957 41.089 42.059 -0.022 0.000 0.893 52 L HN 0.327 nan 8.230 nan 0.000 0.432 53 D N 0.240 120.618 120.400 -0.036 0.000 2.133 53 D HA -0.207 4.433 4.640 -0.001 0.000 0.195 53 D C 2.186 178.463 176.300 -0.039 0.000 0.997 53 D CA 1.725 55.700 54.000 -0.041 0.000 0.840 53 D CB -0.024 40.750 40.800 -0.043 0.000 0.947 53 D HN 0.371 nan 8.370 nan 0.000 0.452 54 A N 0.506 123.302 122.820 -0.040 0.000 1.968 54 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 54 A C 2.424 179.979 177.584 -0.047 0.000 1.169 54 A CA 0.628 52.640 52.037 -0.041 0.000 0.638 54 A CB -0.543 18.433 19.000 -0.040 0.000 0.812 54 A HN 0.183 nan 8.150 nan 0.000 0.446 55 L N -0.939 120.251 121.223 -0.055 0.000 2.072 55 L HA -0.147 4.192 4.340 -0.001 0.000 0.205 55 L C 3.119 179.958 176.870 -0.052 0.000 1.079 55 L CA 0.952 55.743 54.840 -0.081 0.000 0.752 55 L CB -0.689 41.312 42.059 -0.096 0.000 0.906 55 L HN 0.447 nan 8.230 nan 0.000 0.436 56 A N 0.596 123.407 122.820 -0.015 0.000 1.851 56 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 56 A C 2.335 179.957 177.584 0.063 0.000 1.195 56 A CA 2.360 54.420 52.037 0.039 0.000 0.622 56 A CB -1.078 17.936 19.000 0.022 0.000 0.831 56 A HN 0.308 nan 8.150 nan 0.000 0.444 57 V N -1.852 118.077 119.914 0.025 0.000 2.407 57 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 57 V C 2.211 178.320 176.094 0.025 0.000 1.055 57 V CA 2.762 65.080 62.300 0.030 0.000 1.049 57 V CB -0.979 30.842 31.823 -0.004 0.000 0.662 57 V HN 0.519 nan 8.190 nan 0.000 0.455 58 E N 0.903 121.097 120.200 -0.009 0.000 2.106 58 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 58 E C 1.915 178.498 176.600 -0.029 0.000 0.984 58 E CA 1.775 58.154 56.400 -0.036 0.000 0.806 58 E CB -0.528 29.129 29.700 -0.072 0.000 0.750 58 E HN 0.704 nan 8.360 nan 0.000 0.458 59 I N -0.020 120.549 120.570 -0.002 0.000 2.208 59 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 59 I C 1.818 178.032 176.117 0.162 0.000 1.097 59 I CA 0.604 61.958 61.300 0.090 0.000 1.363 59 I CB -0.165 37.903 38.000 0.114 0.000 1.051 59 I HN 0.219 nan 8.210 nan 0.000 0.413 60 L N 0.329 121.651 121.223 0.166 0.000 2.023 60 L HA -0.109 4.231 4.340 -0.001 0.000 0.205 60 L C 2.853 179.839 176.870 0.193 0.000 1.073 60 L CA 2.160 57.143 54.840 0.237 0.000 0.745 60 L CB -1.921 40.298 42.059 0.267 0.000 0.900 60 L HN 0.211 nan 8.230 nan 0.000 0.435 61 A N -0.216 122.665 122.820 0.101 0.000 1.883 61 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 61 A C 2.521 180.117 177.584 0.019 0.000 1.186 61 A CA 1.988 54.056 52.037 0.051 0.000 0.624 61 A CB -0.628 18.381 19.000 0.015 0.000 0.822 61 A HN 0.360 nan 8.150 nan 0.000 0.444 62 R N -2.361 118.110 120.500 -0.049 0.000 2.148 62 R HA -0.119 4.221 4.340 -0.001 0.000 0.227 62 R C 1.083 177.226 176.300 -0.262 0.000 1.103 62 R CA 1.508 57.481 56.100 -0.211 0.000 0.983 62 R CB -0.057 30.022 30.300 -0.367 0.000 0.874 62 R HN 0.673 nan 8.270 nan 0.000 0.451 63 H N -3.200 115.960 119.070 0.151 0.000 3.622 63 H HA 0.074 4.629 4.556 -0.001 0.000 0.259 63 H C -0.146 175.304 175.328 0.204 0.000 1.145 63 H CA -0.132 56.005 56.048 0.148 0.000 1.178 63 H CB 0.329 30.169 29.762 0.129 0.000 1.542 63 H HN 0.109 nan 8.280 nan 0.000 0.586 64 H N 2.875 122.068 119.070 0.206 0.000 2.638 64 H HA 0.097 4.653 4.556 -0.001 0.000 0.232 64 H C 0.195 175.614 175.328 0.152 0.000 1.756 64 H CA -0.760 55.401 56.048 0.189 0.000 1.234 64 H CB -0.598 29.284 29.762 0.199 0.000 1.616 64 H HN 0.317 nan 8.280 nan 0.000 0.510 65 D N -0.420 120.115 120.400 0.225 0.000 2.271 65 D HA -0.244 4.395 4.640 -0.001 0.000 0.207 65 D C 0.469 176.778 176.300 0.016 0.000 0.983 65 D CA 0.892 54.952 54.000 0.100 0.000 0.878 65 D CB -0.414 40.461 40.800 0.125 0.000 0.920 65 D HN 0.373 nan 8.370 nan 0.000 0.479 66 Y N 0.781 121.084 120.300 0.005 0.000 2.813 66 Y HA 0.299 4.848 4.550 -0.001 0.000 0.378 66 Y C 1.110 176.878 175.900 -0.219 0.000 1.023 66 Y CA -1.090 56.996 58.100 -0.023 0.000 1.567 66 Y CB 0.045 38.551 38.460 0.075 0.000 1.492 66 Y HN 0.020 nan 8.280 nan 0.000 0.533 67 S N -0.590 114.889 115.700 -0.368 0.000 2.395 67 S HA 0.104 4.574 4.470 -0.001 0.000 0.225 67 S C 0.371 174.964 174.600 -0.012 0.000 1.027 67 S CA 0.486 58.427 58.200 -0.431 0.000 0.965 67 S CB 0.223 63.186 63.200 -0.395 0.000 0.812 67 S HN 0.319 nan 8.310 nan 0.000 0.482 68 L N 2.494 123.677 121.223 -0.067 0.000 2.354 68 L HA 0.550 4.889 4.340 -0.001 0.000 0.269 68 L C -2.459 174.292 176.870 -0.199 0.000 1.005 68 L CA -2.780 51.999 54.840 -0.100 0.000 0.819 68 L CB 2.005 43.967 42.059 -0.163 0.000 1.311 68 L HN -0.012 nan 8.230 nan 0.000 0.423 69 P HA 0.145 nan 4.420 nan 0.000 0.272 69 P C -1.180 175.950 177.300 -0.284 0.000 1.240 69 P CA -0.409 62.397 63.100 -0.490 0.000 0.791 69 P CB 0.970 31.784 31.700 -1.476 0.000 0.978 70 A N 1.131 123.893 122.820 -0.096 0.000 2.292 70 A HA 0.593 4.912 4.320 -0.001 0.000 0.319 70 A C 0.328 177.929 177.584 0.027 0.000 1.206 70 A CA -0.666 51.354 52.037 -0.028 0.000 0.835 70 A CB 0.288 19.328 19.000 0.067 0.000 1.164 70 A HN 0.627 nan 8.150 nan 0.000 0.505 71 A N 1.491 124.327 122.820 0.026 0.000 2.566 71 A HA 0.454 4.773 4.320 -0.001 0.000 0.245 71 A C 1.464 179.108 177.584 0.101 0.000 1.056 71 A CA 0.937 53.018 52.037 0.073 0.000 0.757 71 A CB -0.759 18.268 19.000 0.045 0.000 0.979 71 A HN 2.763 nan 8.150 nan 0.000 0.508 72 G N 1.260 110.145 108.800 0.142 0.000 2.142 72 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.225 72 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.225 72 G C -0.125 174.869 174.900 0.157 0.000 1.015 72 G CA 0.441 45.617 45.100 0.128 0.000 0.716 72 G HN 1.194 nan 8.290 nan 0.000 0.508 73 E N 0.527 120.871 120.200 0.240 0.000 2.212 73 E HA 0.657 5.006 4.350 -0.001 0.000 0.268 73 E C 0.787 177.615 176.600 0.379 0.000 0.902 73 E CA -0.157 56.402 56.400 0.265 0.000 0.779 73 E CB 1.176 31.037 29.700 0.268 0.000 1.172 73 E HN 0.455 nan 8.360 nan 0.000 0.409 74 S N 3.796 119.649 115.700 0.256 0.000 2.585 74 S HA 0.028 4.498 4.470 -0.001 0.000 0.273 74 S C 1.307 176.147 174.600 0.399 0.000 1.339 74 S CA -0.610 57.716 58.200 0.211 0.000 1.028 74 S CB 0.294 63.489 63.200 -0.008 0.000 0.906 74 S HN 0.836 nan 8.310 nan 0.000 0.528 75 W N 1.582 123.135 121.300 0.422 0.000 2.392 75 W HA -0.144 4.516 4.660 -0.001 0.000 0.279 75 W C 0.982 177.775 176.519 0.457 0.000 1.225 75 W CA 0.948 58.663 57.345 0.617 0.000 1.233 75 W CB -1.085 28.644 29.460 0.449 0.000 1.122 75 W HN 0.649 nan 8.180 nan 0.000 0.561 76 Q N 1.741 121.253 119.800 -0.480 0.000 2.016 76 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 76 Q C 2.606 178.542 176.000 -0.106 0.000 0.978 76 Q CA 2.928 58.420 55.803 -0.518 0.000 0.833 76 Q CB -0.881 27.424 28.738 -0.723 0.000 0.895 76 Q HN 0.103 nan 8.270 nan 0.000 0.427 77 S N 0.300 115.969 115.700 -0.052 0.000 2.383 77 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 77 S C 1.501 176.124 174.600 0.040 0.000 1.030 77 S CA 1.175 59.371 58.200 -0.007 0.000 1.002 77 S CB -0.406 62.814 63.200 0.034 0.000 0.829 77 S HN 0.378 nan 8.310 nan 0.000 0.467 78 F N 2.659 122.660 119.950 0.084 0.000 2.051 78 F HA -0.069 4.458 4.527 -0.001 0.000 0.296 78 F C 1.842 177.697 175.800 0.092 0.000 1.122 78 F CA 1.298 59.351 58.000 0.089 0.000 1.201 78 F CB -0.778 38.297 39.000 0.124 0.000 0.978 78 F HN 0.074 nan 8.300 nan 0.000 0.472 79 L N 0.050 121.189 121.223 -0.140 0.000 2.081 79 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 79 L C 2.780 179.561 176.870 -0.148 0.000 1.080 79 L CA 1.801 56.528 54.840 -0.189 0.000 0.754 79 L CB -0.838 41.347 42.059 0.210 0.000 0.893 79 L HN 0.199 nan 8.230 nan 0.000 0.433 80 R N 0.341 120.781 120.500 -0.100 0.000 2.070 80 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 80 R C 2.217 178.448 176.300 -0.114 0.000 1.138 80 R CA 1.771 57.820 56.100 -0.086 0.000 0.936 80 R CB -0.113 30.129 30.300 -0.097 0.000 0.839 80 R HN 0.383 nan 8.270 nan 0.000 0.429 81 N N 0.883 119.432 118.700 -0.252 0.000 2.166 81 N HA -0.213 4.526 4.740 -0.001 0.000 0.186 81 N C 1.440 176.781 175.510 -0.281 0.000 1.019 81 N CA 1.173 53.985 53.050 -0.397 0.000 0.856 81 N CB -0.682 37.244 38.487 -0.934 0.000 0.993 81 N HN 0.417 nan 8.380 nan 0.000 0.426 82 N N 0.874 119.387 118.700 -0.311 0.000 2.188 82 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 82 N C 1.519 177.104 175.510 0.124 0.000 1.018 82 N CA 1.157 54.147 53.050 -0.101 0.000 0.858 82 N CB 0.095 38.211 38.487 -0.620 0.000 0.989 82 N HN 0.158 nan 8.380 nan 0.000 0.426 83 A N 1.221 124.095 122.820 0.091 0.000 1.898 83 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 83 A C 2.303 180.077 177.584 0.317 0.000 1.181 83 A CA 0.927 53.137 52.037 0.289 0.000 0.620 83 A CB -0.398 18.829 19.000 0.378 0.000 0.819 83 A HN 0.322 nan 8.150 nan 0.000 0.442 84 M N -1.056 118.694 119.600 0.251 0.000 2.117 84 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 84 M C 2.529 178.874 176.300 0.076 0.000 1.065 84 M CA 1.719 57.124 55.300 0.175 0.000 1.114 84 M CB -0.363 32.321 32.600 0.141 0.000 1.361 84 M HN 0.473 nan 8.290 nan 0.000 0.408 85 S N 0.111 115.905 115.700 0.156 0.000 2.382 85 S HA -0.144 4.326 4.470 -0.001 0.000 0.228 85 S C 1.706 176.348 174.600 0.070 0.000 1.027 85 S CA 1.059 59.401 58.200 0.237 0.000 0.991 85 S CB -0.302 63.204 63.200 0.510 0.000 0.823 85 S HN 0.431 nan 8.310 nan 0.000 0.469 86 F N 2.799 122.551 119.950 -0.330 0.000 2.113 86 F HA 0.073 4.599 4.527 -0.001 0.000 0.297 86 F C 2.351 177.932 175.800 -0.364 0.000 1.103 86 F CA 1.734 59.352 58.000 -0.636 0.000 1.248 86 F CB -0.791 37.937 39.000 -0.452 0.000 0.999 86 F HN 0.155 nan 8.300 nan 0.000 0.475 87 R N 0.296 120.592 120.500 -0.339 0.000 2.070 87 R HA -0.144 4.195 4.340 -0.001 0.000 0.233 87 R C 2.469 178.540 176.300 -0.381 0.000 1.137 87 R CA 1.700 57.491 56.100 -0.515 0.000 0.945 87 R CB -0.288 29.605 30.300 -0.678 0.000 0.845 87 R HN 0.221 nan 8.270 nan 0.000 0.430 88 R N -0.014 120.339 120.500 -0.245 0.000 2.091 88 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 88 R C 2.378 178.576 176.300 -0.171 0.000 1.136 88 R CA 1.420 57.411 56.100 -0.182 0.000 0.959 88 R CB -0.400 29.841 30.300 -0.099 0.000 0.856 88 R HN 0.307 nan 8.270 nan 0.000 0.437 89 A N 1.351 124.097 122.820 -0.122 0.000 1.877 89 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 89 A C 2.185 179.722 177.584 -0.079 0.000 1.186 89 A CA 1.179 53.203 52.037 -0.022 0.000 0.620 89 A CB -0.563 18.469 19.000 0.052 0.000 0.822 89 A HN 0.183 nan 8.150 nan 0.000 0.443 90 L N -0.731 120.334 121.223 -0.263 0.000 2.201 90 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 90 L C 2.196 178.953 176.870 -0.188 0.000 1.105 90 L CA 0.695 55.369 54.840 -0.278 0.000 0.775 90 L CB -0.368 41.358 42.059 -0.554 0.000 0.913 90 L HN 0.361 nan 8.230 nan 0.000 0.440 91 L N -0.925 120.167 121.223 -0.219 0.000 2.492 91 L HA -0.059 4.281 4.340 -0.001 0.000 0.223 91 L C 2.507 179.259 176.870 -0.197 0.000 1.132 91 L CA 0.010 54.733 54.840 -0.194 0.000 0.850 91 L CB -0.248 41.683 42.059 -0.214 0.000 0.966 91 L HN 0.157 nan 8.230 nan 0.000 0.454 92 R N 0.033 120.392 120.500 -0.235 0.000 2.120 92 R HA -0.089 4.251 4.340 -0.001 0.000 0.234 92 R C -0.444 175.489 176.300 -0.611 0.000 1.123 92 R CA 1.230 57.064 56.100 -0.443 0.000 0.975 92 R CB -0.104 29.867 30.300 -0.547 0.000 0.866 92 R HN 0.137 nan 8.270 nan 0.000 0.446 93 Y N -0.528 119.749 120.300 -0.038 0.000 2.446 93 Y HA 0.406 4.956 4.550 -0.001 0.000 0.345 93 Y C -0.030 175.850 175.900 -0.033 0.000 0.984 93 Y CA -1.409 56.681 58.100 -0.018 0.000 1.058 93 Y CB 1.118 39.586 38.460 0.013 0.000 1.220 93 Y HN -0.169 nan 8.280 nan 0.000 0.455 94 R N 2.824 123.398 120.500 0.123 0.000 2.502 94 R HA -0.065 4.274 4.340 -0.001 0.000 0.292 94 R C -0.379 175.956 176.300 0.059 0.000 0.998 94 R CA 0.947 57.081 56.100 0.056 0.000 1.056 94 R CB -0.109 30.221 30.300 0.049 0.000 0.939 94 R HN 0.927 nan 8.270 nan 0.000 0.411 95 D N 2.179 122.593 120.400 0.023 0.000 3.076 95 D HA -0.180 4.460 4.640 -0.001 0.000 0.218 95 D C 1.024 177.338 176.300 0.024 0.000 1.156 95 D CA 1.167 55.177 54.000 0.016 0.000 0.921 95 D CB -1.111 39.701 40.800 0.019 0.000 1.113 95 D HN 0.896 nan 8.370 nan 0.000 0.418 96 G N 0.910 109.732 108.800 0.036 0.000 2.505 96 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.220 96 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.220 96 G C 1.770 176.676 174.900 0.010 0.000 1.145 96 G CA 2.185 47.313 45.100 0.048 0.000 0.761 96 G HN 0.581 nan 8.290 nan 0.000 0.571 97 A N 0.585 123.374 122.820 -0.051 0.000 1.902 97 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 97 A C 2.319 179.924 177.584 0.034 0.000 1.181 97 A CA 2.030 54.029 52.037 -0.064 0.000 0.623 97 A CB -0.372 18.554 19.000 -0.124 0.000 0.818 97 A HN 0.396 nan 8.150 nan 0.000 0.443 98 K N -0.445 119.966 120.400 0.019 0.000 2.148 98 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 98 K C 1.825 178.449 176.600 0.040 0.000 1.050 98 K CA 1.277 57.581 56.287 0.028 0.000 0.942 98 K CB -0.270 32.238 32.500 0.013 0.000 0.724 98 K HN 0.335 nan 8.250 nan 0.000 0.446 99 V N 0.506 120.448 119.914 0.046 0.000 2.343 99 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 99 V C 2.190 178.321 176.094 0.062 0.000 1.051 99 V CA 2.096 64.420 62.300 0.040 0.000 1.036 99 V CB -0.625 31.218 31.823 0.034 0.000 0.654 99 V HN 0.380 nan 8.190 nan 0.000 0.451 100 H N -0.043 119.037 119.070 0.018 0.000 2.293 100 H HA -0.123 4.432 4.556 -0.001 0.000 0.300 100 H C 2.210 177.570 175.328 0.054 0.000 1.082 100 H CA 1.993 58.072 56.048 0.053 0.000 1.308 100 H CB -0.272 29.541 29.762 0.085 0.000 1.375 100 H HN 0.234 nan 8.280 nan 0.000 0.495 101 L N -0.135 121.150 121.223 0.103 0.000 2.051 101 L HA -0.181 4.159 4.340 -0.001 0.000 0.214 101 L C 2.264 179.111 176.870 -0.038 0.000 1.076 101 L CA 1.748 56.614 54.840 0.043 0.000 0.758 101 L CB -0.805 41.295 42.059 0.068 0.000 0.890 101 L HN 0.626 nan 8.230 nan 0.000 0.433 102 G N -1.490 107.292 108.800 -0.029 0.000 2.848 102 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.208 102 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.208 102 G C 0.558 175.424 174.900 -0.056 0.000 1.152 102 G CA 0.598 45.678 45.100 -0.033 0.000 0.789 102 G HN 0.450 nan 8.290 nan 0.000 0.531 103 T N -1.417 113.076 114.554 -0.102 0.000 2.824 103 T HA 0.568 4.917 4.350 -0.001 0.000 0.280 103 T C 0.104 174.730 174.700 -0.123 0.000 0.995 103 T CA -1.053 60.983 62.100 -0.106 0.000 1.009 103 T CB 1.700 70.501 68.868 -0.111 0.000 0.955 103 T HN 0.365 nan 8.240 nan 0.000 0.452 104 R N 2.726 123.176 120.500 -0.083 0.000 2.347 104 R HA 0.364 4.703 4.340 -0.001 0.000 0.304 104 R C -2.241 173.989 176.300 -0.117 0.000 1.072 104 R CA -1.587 54.472 56.100 -0.068 0.000 0.980 104 R CB -0.557 29.726 30.300 -0.028 0.000 0.986 104 R HN 0.447 nan 8.270 nan 0.000 0.448 105 P HA -0.132 nan 4.420 nan 0.000 0.257 105 P C -0.764 176.262 177.300 -0.457 0.000 1.162 105 P CA 0.357 63.290 63.100 -0.279 0.000 0.762 105 P CB 0.502 32.051 31.700 -0.251 0.000 0.753 106 D N 1.676 121.861 120.400 -0.358 0.000 2.344 106 D HA 0.016 4.656 4.640 -0.001 0.000 0.244 106 D C 1.281 177.310 176.300 -0.452 0.000 1.134 106 D CA -0.278 53.543 54.000 -0.299 0.000 0.930 106 D CB 0.670 41.381 40.800 -0.148 0.000 1.175 106 D HN 0.340 nan 8.370 nan 0.000 0.437 107 E N 0.536 120.592 120.200 -0.241 0.000 2.265 107 E HA -0.180 4.170 4.350 -0.001 0.000 0.196 107 E C 1.294 177.881 176.600 -0.023 0.000 0.996 107 E CA 0.897 57.263 56.400 -0.058 0.000 0.832 107 E CB 0.244 30.006 29.700 0.104 0.000 0.756 107 E HN 0.364 nan 8.360 nan 0.000 0.491 108 K N 0.013 120.377 120.400 -0.060 0.000 2.057 108 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 108 K C 2.202 178.791 176.600 -0.017 0.000 1.049 108 K CA 1.350 57.624 56.287 -0.021 0.000 0.931 108 K CB -0.047 32.440 32.500 -0.021 0.000 0.714 108 K HN 0.197 nan 8.250 nan 0.000 0.440 109 Q N -0.434 119.318 119.800 -0.080 0.000 2.119 109 Q HA -0.164 4.176 4.340 -0.001 0.000 0.201 109 Q C 1.906 177.924 176.000 0.030 0.000 0.972 109 Q CA 1.321 57.092 55.803 -0.054 0.000 0.847 109 Q CB -0.131 28.529 28.738 -0.129 0.000 0.903 109 Q HN 0.315 nan 8.270 nan 0.000 0.433 110 Y N 1.410 121.723 120.300 0.022 0.000 2.097 110 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 110 Y C 1.877 177.783 175.900 0.011 0.000 1.152 110 Y CA 1.303 59.412 58.100 0.016 0.000 1.136 110 Y CB -0.682 37.785 38.460 0.010 0.000 0.975 110 Y HN 0.148 nan 8.280 nan 0.000 0.498 111 D N -1.269 119.237 120.400 0.176 0.000 2.218 111 D HA -0.120 4.519 4.640 -0.001 0.000 0.204 111 D C 2.091 178.429 176.300 0.063 0.000 0.976 111 D CA 1.680 55.735 54.000 0.091 0.000 0.853 111 D CB -0.277 40.558 40.800 0.059 0.000 0.939 111 D HN 0.261 nan 8.370 nan 0.000 0.481 112 T N -0.301 114.292 114.554 0.064 0.000 2.701 112 T HA -0.104 4.245 4.350 -0.001 0.000 0.263 112 T C 2.190 176.930 174.700 0.066 0.000 1.040 112 T CA 0.927 63.054 62.100 0.045 0.000 1.147 112 T CB -0.406 68.486 68.868 0.040 0.000 0.865 112 T HN -0.029 nan 8.240 nan 0.000 0.426 113 V N 1.570 121.542 119.914 0.097 0.000 2.332 113 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 113 V C 2.558 178.698 176.094 0.076 0.000 1.055 113 V CA 2.013 64.374 62.300 0.101 0.000 1.038 113 V CB -0.719 31.184 31.823 0.133 0.000 0.651 113 V HN 0.431 nan 8.190 nan 0.000 0.450 114 E N 0.903 121.145 120.200 0.070 0.000 2.033 114 E HA -0.224 4.126 4.350 -0.001 0.000 0.199 114 E C 2.194 178.812 176.600 0.031 0.000 1.011 114 E CA 2.504 58.928 56.400 0.040 0.000 0.815 114 E CB -0.714 29.006 29.700 0.033 0.000 0.755 114 E HN 0.606 nan 8.360 nan 0.000 0.451 115 T N 0.896 115.463 114.554 0.022 0.000 2.607 115 T HA -0.251 4.098 4.350 -0.001 0.000 0.267 115 T C 1.884 176.585 174.700 0.002 0.000 1.049 115 T CA 1.904 64.003 62.100 -0.001 0.000 1.162 115 T CB -0.502 68.344 68.868 -0.037 0.000 0.863 115 T HN 0.317 nan 8.240 nan 0.000 0.424 116 Q N 0.200 119.996 119.800 -0.007 0.000 2.112 116 Q HA -0.124 4.216 4.340 -0.001 0.000 0.206 116 Q C 2.342 178.411 176.000 0.115 0.000 0.987 116 Q CA 1.213 57.026 55.803 0.017 0.000 0.858 116 Q CB -0.405 28.433 28.738 0.166 0.000 0.905 116 Q HN 0.286 nan 8.270 nan 0.000 0.420 117 L N 0.699 121.967 121.223 0.075 0.000 2.141 117 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 117 L C 2.282 179.177 176.870 0.043 0.000 1.094 117 L CA 1.629 56.495 54.840 0.043 0.000 0.763 117 L CB -0.366 41.703 42.059 0.016 0.000 0.908 117 L HN 0.050 nan 8.230 nan 0.000 0.437 118 R N -1.732 118.801 120.500 0.054 0.000 2.092 118 R HA -0.205 4.134 4.340 -0.001 0.000 0.231 118 R C 2.314 178.658 176.300 0.074 0.000 1.119 118 R CA 1.531 57.657 56.100 0.045 0.000 0.970 118 R CB -0.433 29.890 30.300 0.039 0.000 0.864 118 R HN 0.367 nan 8.270 nan 0.000 0.440 119 F N 1.069 120.986 119.950 -0.055 0.000 2.069 119 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 119 F C 2.106 177.918 175.800 0.020 0.000 1.113 119 F CA 1.606 59.575 58.000 -0.052 0.000 1.214 119 F CB -0.121 38.780 39.000 -0.165 0.000 0.978 119 F HN -0.037 nan 8.300 nan 0.000 0.474 120 M N 0.319 119.973 119.600 0.091 0.000 2.117 120 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 120 M C 2.398 178.729 176.300 0.051 0.000 1.065 120 M CA 2.224 57.536 55.300 0.019 0.000 1.114 120 M CB -2.150 30.383 32.600 -0.111 0.000 1.361 120 M HN 0.382 nan 8.290 nan 0.000 0.408 121 T N -1.582 112.975 114.554 0.005 0.000 2.788 121 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 121 T C 1.605 176.271 174.700 -0.057 0.000 1.044 121 T CA 1.372 63.465 62.100 -0.012 0.000 1.139 121 T CB -0.527 68.326 68.868 -0.024 0.000 0.867 121 T HN 0.473 nan 8.240 nan 0.000 0.454 122 E N 1.291 121.440 120.200 -0.085 0.000 2.333 122 E HA -0.026 4.324 4.350 -0.001 0.000 0.198 122 E C 1.409 177.916 176.600 -0.155 0.000 1.007 122 E CA 0.474 56.805 56.400 -0.115 0.000 0.845 122 E CB -0.156 29.472 29.700 -0.121 0.000 0.766 122 E HN 0.601 nan 8.360 nan 0.000 0.507 123 N N -0.164 118.432 118.700 -0.174 0.000 2.295 123 N HA 0.026 4.766 4.740 -0.001 0.000 0.221 123 N C 0.497 175.834 175.510 -0.288 0.000 1.129 123 N CA 0.472 53.418 53.050 -0.175 0.000 0.836 123 N CB 1.230 39.656 38.487 -0.102 0.000 1.040 123 N HN 0.191 nan 8.380 nan 0.000 0.494 124 G N 0.802 109.460 108.800 -0.237 0.000 2.143 124 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.249 124 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.249 124 G C -0.243 174.425 174.900 -0.385 0.000 0.981 124 G CA -0.320 44.605 45.100 -0.293 0.000 0.665 124 G HN 0.236 nan 8.290 nan 0.000 0.528 125 F N 2.476 122.287 119.950 -0.232 0.000 2.410 125 F HA 0.579 5.106 4.527 -0.000 0.000 0.349 125 F C 1.316 176.996 175.800 -0.201 0.000 1.117 125 F CA -0.325 57.519 58.000 -0.259 0.000 1.104 125 F CB 1.519 40.310 39.000 -0.347 0.000 1.122 125 F HN 0.274 nan 8.300 nan 0.000 0.483 126 S N 3.652 119.359 115.700 0.012 0.000 2.584 126 S HA 0.167 4.637 4.470 -0.001 0.000 0.270 126 S C 1.298 175.848 174.600 -0.082 0.000 1.346 126 S CA -0.740 57.428 58.200 -0.054 0.000 1.018 126 S CB 0.621 63.771 63.200 -0.082 0.000 0.899 126 S HN 0.702 nan 8.310 nan 0.000 0.542 127 L N 0.845 122.010 121.223 -0.097 0.000 2.043 127 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 127 L C 3.068 179.825 176.870 -0.189 0.000 1.075 127 L CA 1.983 56.755 54.840 -0.113 0.000 0.752 127 L CB -0.568 41.437 42.059 -0.089 0.000 0.891 127 L HN 0.840 nan 8.230 nan 0.000 0.432 128 R N 0.417 120.765 120.500 -0.252 0.000 2.075 128 R HA -0.197 4.143 4.340 -0.001 0.000 0.230 128 R C 1.895 177.780 176.300 -0.692 0.000 1.140 128 R CA 2.334 58.145 56.100 -0.482 0.000 0.928 128 R CB -0.298 29.723 30.300 -0.465 0.000 0.834 128 R HN 0.264 nan 8.270 nan 0.000 0.429 129 D N -0.516 119.605 120.400 -0.467 0.000 2.144 129 D HA -0.095 4.545 4.640 -0.001 0.000 0.199 129 D C 1.729 177.805 176.300 -0.373 0.000 0.984 129 D CA 1.502 55.301 54.000 -0.334 0.000 0.834 129 D CB -0.572 40.172 40.800 -0.093 0.000 0.955 129 D HN 0.566 nan 8.370 nan 0.000 0.465 130 G N 0.472 109.063 108.800 -0.348 0.000 2.418 130 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 130 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 130 G C 1.571 176.265 174.900 -0.343 0.000 1.158 130 G CA 0.425 45.239 45.100 -0.477 0.000 0.771 130 G HN 0.241 nan 8.290 nan 0.000 0.545 131 L N -0.695 120.397 121.223 -0.219 0.000 2.056 131 L HA 0.088 4.427 4.340 -0.001 0.000 0.207 131 L C 2.570 179.434 176.870 -0.010 0.000 1.078 131 L CA 1.235 56.018 54.840 -0.095 0.000 0.749 131 L CB -0.518 41.510 42.059 -0.052 0.000 0.901 131 L HN 0.210 nan 8.230 nan 0.000 0.433 132 Y N 0.012 120.189 120.300 -0.205 0.000 2.128 132 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 132 Y C 2.628 178.358 175.900 -0.282 0.000 1.154 132 Y CA 0.808 58.794 58.100 -0.190 0.000 1.149 132 Y CB -1.526 36.849 38.460 -0.142 0.000 0.976 132 Y HN 0.316 nan 8.280 nan 0.000 0.505 133 A N 0.359 122.938 122.820 -0.401 0.000 1.865 133 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 133 A C 2.422 179.833 177.584 -0.288 0.000 1.191 133 A CA 1.872 53.380 52.037 -0.881 0.000 0.623 133 A CB -1.154 16.936 19.000 -1.516 0.000 0.826 133 A HN 0.418 nan 8.150 nan 0.000 0.444 134 I N -0.091 120.352 120.570 -0.211 0.000 2.208 134 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 134 I C 2.659 178.752 176.117 -0.041 0.000 1.097 134 I CA 1.668 62.932 61.300 -0.060 0.000 1.363 134 I CB -0.344 37.641 38.000 -0.025 0.000 1.051 134 I HN 0.269 nan 8.210 nan 0.000 0.413 135 S N 0.612 116.253 115.700 -0.100 0.000 2.371 135 S HA -0.076 4.394 4.470 -0.001 0.000 0.224 135 S C 2.272 176.666 174.600 -0.343 0.000 1.029 135 S CA 1.141 59.179 58.200 -0.269 0.000 0.978 135 S CB -0.287 62.712 63.200 -0.335 0.000 0.833 135 S HN 0.534 nan 8.310 nan 0.000 0.466 136 A N 1.309 124.068 122.820 -0.102 0.000 1.908 136 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 136 A C 2.327 180.050 177.584 0.231 0.000 1.181 136 A CA 1.630 53.724 52.037 0.094 0.000 0.627 136 A CB -0.961 18.212 19.000 0.289 0.000 0.818 136 A HN 0.342 nan 8.150 nan 0.000 0.445 137 V N -0.477 119.587 119.914 0.251 0.000 2.295 137 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 137 V C 2.788 179.085 176.094 0.338 0.000 1.049 137 V CA 2.319 64.805 62.300 0.310 0.000 1.024 137 V CB -0.817 31.157 31.823 0.252 0.000 0.648 137 V HN 0.551 nan 8.190 nan 0.000 0.447 138 S N -1.504 114.332 115.700 0.228 0.000 2.368 138 S HA -0.189 4.281 4.470 -0.001 0.000 0.224 138 S C 1.808 176.675 174.600 0.444 0.000 1.029 138 S CA 1.444 59.817 58.200 0.288 0.000 0.988 138 S CB -0.417 62.873 63.200 0.150 0.000 0.838 138 S HN 0.714 nan 8.310 nan 0.000 0.462 139 H N -1.054 118.162 119.070 0.244 0.000 2.319 139 H HA -0.127 4.429 4.556 -0.001 0.000 0.299 139 H C 2.080 177.551 175.328 0.239 0.000 1.092 139 H CA 1.611 57.788 56.048 0.216 0.000 1.302 139 H CB -0.199 29.670 29.762 0.179 0.000 1.373 139 H HN 0.417 nan 8.280 nan 0.000 0.497 140 F N 1.710 121.832 119.950 0.287 0.000 2.146 140 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 140 F C 2.287 178.239 175.800 0.253 0.000 1.096 140 F CA 1.456 59.588 58.000 0.220 0.000 1.275 140 F CB -0.493 38.614 39.000 0.179 0.000 1.008 140 F HN -0.085 nan 8.300 nan 0.000 0.480 141 T N 1.238 115.919 114.554 0.211 0.000 2.777 141 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 141 T C 1.919 176.538 174.700 -0.135 0.000 1.040 141 T CA 1.531 63.677 62.100 0.078 0.000 1.141 141 T CB -0.586 68.491 68.868 0.349 0.000 0.868 141 T HN 0.230 nan 8.240 nan 0.000 0.444 142 L N 1.162 122.399 121.223 0.023 0.000 2.056 142 L HA 0.110 4.449 4.340 -0.001 0.000 0.207 142 L C 2.620 179.430 176.870 -0.100 0.000 1.078 142 L CA 1.729 56.535 54.840 -0.055 0.000 0.749 142 L CB -0.993 41.137 42.059 0.120 0.000 0.901 142 L HN 0.317 nan 8.230 nan 0.000 0.433 143 G N -1.358 107.402 108.800 -0.067 0.000 2.418 143 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 143 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 143 G C 1.615 176.415 174.900 -0.166 0.000 1.158 143 G CA 0.761 45.810 45.100 -0.085 0.000 0.771 143 G HN 0.577 nan 8.290 nan 0.000 0.545 144 A N 0.161 122.809 122.820 -0.287 0.000 1.858 144 A HA 0.050 4.370 4.320 -0.001 0.000 0.216 144 A C 2.617 180.044 177.584 -0.263 0.000 1.190 144 A CA 1.916 53.768 52.037 -0.308 0.000 0.617 144 A CB -0.787 17.956 19.000 -0.430 0.000 0.827 144 A HN 0.258 nan 8.150 nan 0.000 0.443 145 V N 0.043 119.773 119.914 -0.307 0.000 2.343 145 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 145 V C 2.587 178.567 176.094 -0.189 0.000 1.051 145 V CA 1.942 64.072 62.300 -0.285 0.000 1.036 145 V CB -0.741 30.863 31.823 -0.365 0.000 0.654 145 V HN 0.558 nan 8.190 nan 0.000 0.451 146 L N -0.557 120.572 121.223 -0.157 0.000 1.989 146 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 146 L C 2.777 179.599 176.870 -0.080 0.000 1.071 146 L CA 1.671 56.453 54.840 -0.096 0.000 0.749 146 L CB -0.626 41.392 42.059 -0.068 0.000 0.890 146 L HN 0.348 nan 8.230 nan 0.000 0.431 147 E N -0.300 119.832 120.200 -0.115 0.000 2.085 147 E HA -0.319 4.031 4.350 -0.001 0.000 0.194 147 E C 2.108 178.624 176.600 -0.141 0.000 0.994 147 E CA 1.542 57.846 56.400 -0.161 0.000 0.801 147 E CB -0.116 29.467 29.700 -0.195 0.000 0.743 147 E HN 0.525 nan 8.360 nan 0.000 0.453 148 Q N 0.305 120.033 119.800 -0.121 0.000 2.119 148 Q HA -0.164 4.175 4.340 -0.001 0.000 0.201 148 Q C 2.017 177.996 176.000 -0.035 0.000 0.972 148 Q CA 1.155 56.907 55.803 -0.085 0.000 0.847 148 Q CB 0.129 28.792 28.738 -0.126 0.000 0.903 148 Q HN 0.299 nan 8.270 nan 0.000 0.433 149 Q N -0.538 119.235 119.800 -0.045 0.000 2.311 149 Q HA -0.133 4.207 4.340 -0.001 0.000 0.203 149 Q C 1.274 177.288 176.000 0.023 0.000 0.954 149 Q CA 0.809 56.597 55.803 -0.024 0.000 0.885 149 Q CB 0.317 29.026 28.738 -0.048 0.000 0.963 149 Q HN 0.228 nan 8.270 nan 0.000 0.471 150 E N -0.826 119.426 120.200 0.086 0.000 2.318 150 E HA -0.006 4.344 4.350 -0.001 0.000 0.193 150 E C -0.258 176.448 176.600 0.177 0.000 0.998 150 E CA 0.486 56.972 56.400 0.143 0.000 0.859 150 E CB 0.404 30.232 29.700 0.212 0.000 0.812 150 E HN 0.264 nan 8.360 nan 0.000 0.492 166 L N 1.685 122.909 121.223 0.001 0.000 2.543 166 L HA 0.660 5.000 4.340 -0.001 0.000 0.265 166 L C -2.659 174.212 176.870 0.002 0.000 0.945 166 L CA -1.142 53.699 54.840 0.002 0.000 0.869 166 L CB 1.818 43.878 42.059 0.002 0.000 1.294 166 L HN 0.399 nan 8.230 nan 0.000 0.405 167 P HA 0.253 nan 4.420 nan 0.000 0.264 167 P C -2.148 175.152 177.300 0.000 0.000 1.193 167 P CA -0.759 62.342 63.100 0.001 0.000 0.763 167 P CB 0.333 32.034 31.700 0.002 0.000 0.810 168 P HA -0.222 nan 4.420 nan 0.000 0.212 168 P C 1.410 178.709 177.300 -0.002 0.000 1.174 168 P CA 1.429 64.528 63.100 -0.001 0.000 0.934 168 P CB -0.156 31.543 31.700 -0.001 0.000 0.791 169 L N -1.981 119.241 121.223 -0.002 0.000 2.043 169 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 169 L C 2.453 179.320 176.870 -0.004 0.000 1.075 169 L CA 1.096 55.934 54.840 -0.004 0.000 0.752 169 L CB -1.042 41.014 42.059 -0.004 0.000 0.891 169 L HN 0.006 nan 8.230 nan 0.000 0.432 170 L N 0.014 121.235 121.223 -0.003 0.000 2.191 170 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 170 L C 2.683 179.552 176.870 -0.002 0.000 1.103 170 L CA 1.499 56.338 54.840 -0.002 0.000 0.769 170 L CB -0.652 41.407 42.059 0.001 0.000 0.908 170 L HN 0.146 nan 8.230 nan 0.000 0.438 171 R N -0.832 119.667 120.500 -0.002 0.000 2.105 171 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 171 R C 1.920 178.218 176.300 -0.003 0.000 1.135 171 R CA 1.468 57.567 56.100 -0.002 0.000 0.967 171 R CB 0.012 30.311 30.300 -0.002 0.000 0.861 171 R HN 0.416 nan 8.270 nan 0.000 0.442 172 E N 0.206 120.403 120.200 -0.005 0.000 2.021 172 E HA -0.079 4.271 4.350 -0.001 0.000 0.189 172 E C 1.998 178.593 176.600 -0.009 0.000 0.980 172 E CA 1.074 57.470 56.400 -0.007 0.000 0.803 172 E CB -0.435 29.261 29.700 -0.008 0.000 0.766 172 E HN 0.405 nan 8.360 nan 0.000 0.449 173 A N 1.898 124.712 122.820 -0.010 0.000 1.873 173 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 173 A C 2.319 179.897 177.584 -0.010 0.000 1.193 173 A CA 1.743 53.772 52.037 -0.013 0.000 0.629 173 A CB -0.930 18.063 19.000 -0.013 0.000 0.826 173 A HN 0.236 nan 8.150 nan 0.000 0.447 174 L N -0.078 121.142 121.223 -0.005 0.000 2.043 174 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 174 L C 2.494 179.363 176.870 -0.002 0.000 1.075 174 L CA 2.446 57.285 54.840 -0.001 0.000 0.752 174 L CB -0.649 41.411 42.059 0.003 0.000 0.891 174 L HN 0.532 nan 8.230 nan 0.000 0.432 175 Q N -0.889 118.909 119.800 -0.004 0.000 2.364 175 Q HA -0.144 4.196 4.340 -0.001 0.000 0.209 175 Q C 2.101 178.098 176.000 -0.005 0.000 0.977 175 Q CA 1.418 57.219 55.803 -0.004 0.000 0.885 175 Q CB -0.101 28.634 28.738 -0.004 0.000 0.941 175 Q HN 0.633 nan 8.270 nan 0.000 0.464 176 I N -0.668 119.897 120.570 -0.008 0.000 2.852 176 I HA -0.147 4.023 4.170 -0.001 0.000 0.264 176 I C 2.045 178.157 176.117 -0.008 0.000 1.179 176 I CA 0.539 61.833 61.300 -0.010 0.000 1.480 176 I CB 0.002 37.991 38.000 -0.018 0.000 1.111 176 I HN 0.236 nan 8.210 nan 0.000 0.441 177 M N 0.223 119.819 119.600 -0.007 0.000 2.193 177 M HA -0.109 4.370 4.480 -0.001 0.000 0.265 177 M C 1.313 177.612 176.300 -0.002 0.000 1.071 177 M CA 1.499 56.796 55.300 -0.005 0.000 1.140 177 M CB -0.315 32.282 32.600 -0.005 0.000 1.369 177 M HN 0.053 nan 8.290 nan 0.000 0.423 178 D N 0.217 120.617 120.400 -0.000 0.000 2.350 178 D HA -0.073 4.567 4.640 -0.001 0.000 0.216 178 D C 1.997 178.296 176.300 -0.002 0.000 0.968 178 D CA 1.170 55.171 54.000 0.001 0.000 0.894 178 D CB -0.026 40.776 40.800 0.002 0.000 0.909 178 D HN 0.353 nan 8.370 nan 0.000 0.520 179 S N -0.967 114.732 115.700 -0.003 0.000 2.412 179 S HA -0.012 4.458 4.470 -0.001 0.000 0.223 179 S C 0.892 175.490 174.600 -0.004 0.000 1.048 179 S CA -0.092 58.106 58.200 -0.003 0.000 0.954 179 S CB 0.238 63.436 63.200 -0.003 0.000 0.840 179 S HN 0.075 nan 8.310 nan 0.000 0.503 180 D N 1.653 122.051 120.400 -0.002 0.000 2.437 180 D HA 0.257 4.897 4.640 -0.001 0.000 0.259 180 D C -0.042 176.254 176.300 -0.006 0.000 1.118 180 D CA -0.350 53.649 54.000 -0.002 0.000 1.017 180 D CB 1.022 41.826 40.800 0.006 0.000 1.120 180 D HN 0.197 nan 8.370 nan 0.000 0.541 181 D N 0.654 121.048 120.400 -0.010 0.000 2.358 181 D HA 0.156 4.796 4.640 -0.001 0.000 0.224 181 D C 1.000 177.285 176.300 -0.025 0.000 1.123 181 D CA 0.282 54.269 54.000 -0.021 0.000 0.833 181 D CB 0.101 40.880 40.800 -0.034 0.000 0.946 181 D HN 0.646 nan 8.370 nan 0.000 0.505 182 G N 1.372 110.168 108.800 -0.006 0.000 2.175 182 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.244 182 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.244 182 G C 0.758 175.688 174.900 0.049 0.000 0.982 182 G CA 0.376 45.480 45.100 0.006 0.000 0.641 182 G HN 0.451 nan 8.290 nan 0.000 0.527 183 E N 0.050 120.279 120.200 0.049 0.000 2.047 183 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 183 E C 2.336 179.043 176.600 0.178 0.000 0.987 183 E CA 1.378 57.845 56.400 0.112 0.000 0.799 183 E CB -0.156 29.582 29.700 0.064 0.000 0.752 183 E HN 0.698 nan 8.360 nan 0.000 0.449 184 Q N 0.083 119.949 119.800 0.110 0.000 2.014 184 Q HA -0.240 4.100 4.340 -0.001 0.000 0.207 184 Q C 2.270 178.351 176.000 0.135 0.000 0.993 184 Q CA 1.766 57.632 55.803 0.105 0.000 0.850 184 Q CB -0.311 28.463 28.738 0.060 0.000 0.916 184 Q HN 0.361 nan 8.270 nan 0.000 0.417 185 A N 0.537 123.427 122.820 0.117 0.000 1.917 185 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 185 A C 1.869 179.600 177.584 0.244 0.000 1.182 185 A CA 1.589 53.704 52.037 0.129 0.000 0.633 185 A CB -0.868 18.184 19.000 0.088 0.000 0.819 185 A HN 0.508 nan 8.150 nan 0.000 0.448 186 F N 0.527 120.549 119.950 0.120 0.000 2.084 186 F HA -0.108 4.419 4.527 -0.000 0.000 0.296 186 F C 1.881 177.833 175.800 0.253 0.000 1.111 186 F CA 1.753 59.861 58.000 0.180 0.000 1.224 186 F CB -0.440 38.569 39.000 0.014 0.000 0.991 186 F HN 0.133 nan 8.300 nan 0.000 0.471 187 L N -0.320 120.900 121.223 -0.005 0.000 2.042 187 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 187 L C 2.576 179.375 176.870 -0.119 0.000 1.076 187 L CA 1.959 56.712 54.840 -0.146 0.000 0.749 187 L CB -1.084 40.999 42.059 0.040 0.000 0.893 187 L HN 0.308 nan 8.230 nan 0.000 0.432 188 H N -0.296 118.725 119.070 -0.082 0.000 2.321 188 H HA -0.121 4.434 4.556 -0.001 0.000 0.300 188 H C 2.165 177.408 175.328 -0.142 0.000 1.087 188 H CA 1.719 57.716 56.048 -0.084 0.000 1.319 188 H CB -0.151 29.591 29.762 -0.033 0.000 1.379 188 H HN 0.242 nan 8.280 nan 0.000 0.501 189 G N 0.416 109.251 108.800 0.060 0.000 2.422 189 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 189 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 189 G C 1.653 176.261 174.900 -0.486 0.000 1.146 189 G CA 0.863 45.856 45.100 -0.178 0.000 0.769 189 G HN 0.392 nan 8.290 nan 0.000 0.547 190 L N 0.642 121.620 121.223 -0.409 0.000 2.012 190 L HA -0.019 4.321 4.340 -0.001 0.000 0.210 190 L C 2.624 179.294 176.870 -0.333 0.000 1.073 190 L CA 1.910 56.494 54.840 -0.426 0.000 0.748 190 L CB -0.466 41.262 42.059 -0.551 0.000 0.891 190 L HN 0.097 nan 8.230 nan 0.000 0.431 191 E N -0.447 119.572 120.200 -0.302 0.000 2.110 191 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 191 E C 2.268 178.701 176.600 -0.280 0.000 0.988 191 E CA 1.436 57.674 56.400 -0.269 0.000 0.804 191 E CB -0.355 29.174 29.700 -0.284 0.000 0.745 191 E HN 0.524 nan 8.360 nan 0.000 0.458 192 S N 0.978 116.490 115.700 -0.314 0.000 2.402 192 S HA -0.116 4.354 4.470 -0.001 0.000 0.229 192 S C 1.891 176.291 174.600 -0.332 0.000 1.021 192 S CA 0.514 58.548 58.200 -0.277 0.000 0.974 192 S CB -0.151 62.914 63.200 -0.225 0.000 0.800 192 S HN 0.105 nan 8.310 nan 0.000 0.484 193 L N 2.055 123.019 121.223 -0.431 0.000 2.005 193 L HA 0.051 4.391 4.340 -0.001 0.000 0.207 193 L C 1.967 178.380 176.870 -0.761 0.000 1.072 193 L CA 1.557 56.044 54.840 -0.589 0.000 0.744 193 L CB -0.684 41.050 42.059 -0.541 0.000 0.895 193 L HN 0.253 nan 8.230 nan 0.000 0.433 194 I N -0.727 119.600 120.570 -0.405 0.000 2.151 194 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 194 I C 2.631 178.738 176.117 -0.017 0.000 1.080 194 I CA 1.492 62.730 61.300 -0.103 0.000 1.339 194 I CB -0.358 37.624 38.000 -0.030 0.000 1.039 194 I HN 0.284 nan 8.210 nan 0.000 0.409 195 R N 1.621 122.054 120.500 -0.112 0.000 2.120 195 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 195 R C 2.108 178.406 176.300 -0.003 0.000 1.123 195 R CA 1.670 57.749 56.100 -0.035 0.000 0.975 195 R CB -1.147 29.100 30.300 -0.088 0.000 0.866 195 R HN 0.379 nan 8.270 nan 0.000 0.446 196 G N -0.823 107.888 108.800 -0.148 0.000 2.422 196 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.218 196 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.218 196 G C 0.953 175.911 174.900 0.098 0.000 1.146 196 G CA 0.624 45.662 45.100 -0.104 0.000 0.769 196 G HN 0.301 nan 8.290 nan 0.000 0.547 197 F N 1.159 121.233 119.950 0.208 0.000 2.206 197 F HA 0.133 4.660 4.527 -0.001 0.000 0.298 197 F C 2.582 178.599 175.800 0.363 0.000 1.090 197 F CA 0.481 58.639 58.000 0.265 0.000 1.323 197 F CB -0.811 38.349 39.000 0.266 0.000 1.028 197 F HN 0.224 nan 8.300 nan 0.000 0.492 198 E N 0.370 120.964 120.200 0.656 0.000 2.033 198 E HA -0.184 4.166 4.350 -0.001 0.000 0.199 198 E C 2.290 179.056 176.600 0.277 0.000 1.011 198 E CA 1.867 58.587 56.400 0.533 0.000 0.815 198 E CB -0.506 29.401 29.700 0.346 0.000 0.755 198 E HN 0.168 nan 8.360 nan 0.000 0.451 199 V N 1.167 121.196 119.914 0.191 0.000 2.867 199 V HA -0.244 3.876 4.120 -0.001 0.000 0.260 199 V C 2.246 178.407 176.094 0.111 0.000 1.099 199 V CA 1.739 64.108 62.300 0.116 0.000 1.122 199 V CB -0.481 31.388 31.823 0.077 0.000 0.708 199 V HN 0.209 nan 8.190 nan 0.000 0.490 200 Q N 0.009 119.906 119.800 0.163 0.000 2.089 200 Q HA -0.065 4.274 4.340 -0.001 0.000 0.195 200 Q C 1.943 177.985 176.000 0.070 0.000 0.963 200 Q CA 1.420 57.306 55.803 0.139 0.000 0.834 200 Q CB -0.359 28.513 28.738 0.222 0.000 0.906 200 Q HN 0.491 nan 8.270 nan 0.000 0.452 201 L N 0.084 121.335 121.223 0.048 0.000 1.994 201 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 201 L C 1.938 178.742 176.870 -0.109 0.000 1.071 201 L CA 2.439 57.173 54.840 -0.177 0.000 0.745 201 L CB -0.991 40.816 42.059 -0.420 0.000 0.892 201 L HN 0.263 nan 8.230 nan 0.000 0.431 202 T N -0.165 114.377 114.554 -0.019 0.000 2.977 202 T HA -0.066 4.284 4.350 -0.001 0.000 0.271 202 T C 1.819 176.515 174.700 -0.006 0.000 1.105 202 T CA 0.876 62.973 62.100 -0.006 0.000 1.116 202 T CB -0.448 68.440 68.868 0.034 0.000 0.878 202 T HN 0.514 nan 8.240 nan 0.000 0.509 203 A N 0.936 123.758 122.820 0.002 0.000 1.897 203 A HA 0.247 4.567 4.320 -0.001 0.000 0.215 203 A C 1.418 178.996 177.584 -0.011 0.000 1.181 203 A CA 0.878 52.919 52.037 0.006 0.000 0.620 203 A CB -0.384 18.630 19.000 0.024 0.000 0.821 203 A HN 0.497 nan 8.150 nan 0.000 0.443 204 L N -3.426 117.780 121.223 -0.028 0.000 6.079 204 L HA -0.299 4.040 4.340 -0.001 0.000 0.053 204 L C 0.776 177.634 176.870 -0.020 0.000 2.483 204 L CA 1.311 56.130 54.840 -0.035 0.000 1.581 204 L CB -1.133 40.903 42.059 -0.038 0.000 2.843 204 L HN 0.348 nan 8.230 nan 0.000 1.020 205 L N 1.152 122.365 121.223 -0.017 0.000 2.978 205 L HA 0.236 4.575 4.340 -0.001 0.000 0.239 205 L C 0.302 177.170 176.870 -0.004 0.000 1.293 205 L CA 0.033 54.867 54.840 -0.010 0.000 1.085 205 L CB 0.038 42.089 42.059 -0.012 0.000 1.432 205 L HN 0.366 nan 8.230 nan 0.000 0.512 206 Q N 0.269 120.068 119.800 -0.001 0.000 2.241 206 Q HA 0.425 4.765 4.340 -0.001 0.000 0.262 206 Q C -0.396 175.610 176.000 0.009 0.000 1.014 206 Q CA -1.002 54.803 55.803 0.003 0.000 0.885 206 Q CB 2.821 31.561 28.738 0.003 0.000 1.311 206 Q HN 0.074 nan 8.270 nan 0.000 0.461 207 I N 2.368 122.943 120.570 0.009 0.000 2.260 207 I HA 0.126 4.295 4.170 -0.001 0.000 0.297 207 I C 0.205 176.330 176.117 0.014 0.000 1.143 207 I CA 0.152 61.459 61.300 0.012 0.000 1.271 207 I CB -0.470 37.536 38.000 0.010 0.000 1.461 207 I HN 0.337 nan 8.210 nan 0.000 0.530 208 V N 0.000 119.925 119.914 0.019 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 208 V CA 0.000 62.313 62.300 0.022 0.000 1.235 208 V CB 0.000 31.840 31.823 0.029 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556