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 3ab2_1_H DATA FIRST_RESID 2 DATA SEQUENCE EEAVLTGVAT DKSEAKVTVL GISDKPGEAA KVFRALADAE INIDMVLQNV DATA SEQUENCE SSVEDGTTDI TFTCPRSDGR RAMEILKKLQ VXXNWTNVLY DDQVGKVSLV DATA SEQUENCE GAGMKSHPGV TAEFMEALRD VNVNIELIST SEIRISVLIR EDDLDAAARA DATA SEQUENCE LHEQFQL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.626 176.600 0.043 0.000 1.382 2 E CA 0.000 56.383 56.400 -0.027 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 3 E N 0.852 121.097 120.200 0.075 0.000 2.070 3 E HA 0.716 5.066 4.350 -0.000 0.000 0.282 3 E C 0.358 177.028 176.600 0.117 0.000 1.104 3 E CA 0.092 56.577 56.400 0.142 0.000 0.876 3 E CB 0.180 29.932 29.700 0.088 0.000 1.055 3 E HN 1.485 nan 8.360 nan 0.000 0.401 4 A N 1.955 124.864 122.820 0.148 0.000 2.280 4 A HA 0.664 4.983 4.320 -0.000 0.000 0.268 4 A C 0.293 177.883 177.584 0.010 0.000 1.111 4 A CA 0.038 52.106 52.037 0.051 0.000 0.814 4 A CB 1.219 20.223 19.000 0.007 0.000 1.093 4 A HN 1.377 nan 8.150 nan 0.000 0.498 5 V N 1.156 121.057 119.914 -0.021 0.000 2.444 5 V HA 0.547 4.667 4.120 -0.000 0.000 0.294 5 V C -1.657 174.400 176.094 -0.063 0.000 1.022 5 V CA -0.664 61.619 62.300 -0.029 0.000 0.850 5 V CB 1.227 33.039 31.823 -0.018 0.000 0.992 5 V HN 0.645 nan 8.190 nan 0.000 0.426 6 L N 6.258 127.439 121.223 -0.070 0.000 2.319 6 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 6 L C 1.137 177.961 176.870 -0.075 0.000 1.005 6 L CA 0.215 54.991 54.840 -0.107 0.000 0.828 6 L CB 1.258 43.224 42.059 -0.156 0.000 1.227 6 L HN 0.852 nan 8.230 nan 0.000 0.415 7 T N -1.424 113.086 114.554 -0.073 0.000 3.014 7 T HA 0.574 4.924 4.350 -0.000 0.000 0.250 7 T C 0.658 175.321 174.700 -0.063 0.000 1.060 7 T CA 0.364 62.431 62.100 -0.055 0.000 1.040 7 T CB 0.685 69.529 68.868 -0.041 0.000 0.971 7 T HN 0.702 nan 8.240 nan 0.000 0.497 8 G N 0.135 108.888 108.800 -0.079 0.000 2.387 8 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 8 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 8 G C -1.967 172.890 174.900 -0.072 0.000 1.509 8 G CA -0.628 44.420 45.100 -0.087 0.000 0.806 8 G HN 0.243 nan 8.290 nan 0.000 0.546 9 V N -0.023 119.848 119.914 -0.071 0.000 2.547 9 V HA 0.863 4.983 4.120 -0.000 0.000 0.299 9 V C 0.455 176.605 176.094 0.094 0.000 1.040 9 V CA -0.110 62.213 62.300 0.038 0.000 0.913 9 V CB 1.429 33.313 31.823 0.102 0.000 0.992 9 V HN 1.694 nan 8.190 nan 0.000 0.449 10 A N 2.620 125.496 122.820 0.093 0.000 2.381 10 A HA 0.812 5.132 4.320 -0.000 0.000 0.299 10 A C -0.156 177.471 177.584 0.073 0.000 1.049 10 A CA -0.441 51.641 52.037 0.075 0.000 0.715 10 A CB 1.626 20.654 19.000 0.046 0.000 1.222 10 A HN 0.915 nan 8.150 nan 0.000 0.428 11 T N -0.750 113.841 114.554 0.061 0.000 2.945 11 T HA 0.771 5.121 4.350 -0.000 0.000 0.286 11 T C -1.017 173.702 174.700 0.032 0.000 1.025 11 T CA -0.565 61.563 62.100 0.046 0.000 1.039 11 T CB 1.937 70.825 68.868 0.033 0.000 1.068 11 T HN 0.587 nan 8.240 nan 0.000 0.497 12 D N 0.687 121.102 120.400 0.025 0.000 2.861 12 D HA 0.182 4.822 4.640 -0.000 0.000 0.216 12 D C -0.704 175.602 176.300 0.010 0.000 1.323 12 D CA -0.599 53.412 54.000 0.018 0.000 0.917 12 D CB 1.592 42.404 40.800 0.020 0.000 1.582 12 D HN 0.840 nan 8.370 nan 0.000 0.576 13 K N 1.074 121.477 120.400 0.005 0.000 3.010 13 K HA 0.268 4.588 4.320 -0.000 0.000 0.211 13 K C 0.541 177.139 176.600 -0.004 0.000 1.146 13 K CA -0.487 55.798 56.287 -0.004 0.000 1.070 13 K CB 0.365 32.861 32.500 -0.007 0.000 0.908 13 K HN 0.111 nan 8.250 nan 0.000 0.463 14 S N -0.381 115.320 115.700 0.002 0.000 2.539 14 S HA 0.045 4.515 4.470 -0.000 0.000 0.221 14 S C -0.019 174.587 174.600 0.010 0.000 0.987 14 S CA -0.595 57.610 58.200 0.008 0.000 0.929 14 S CB -0.271 62.938 63.200 0.015 0.000 0.832 14 S HN 0.529 nan 8.310 nan 0.000 0.492 15 E N 0.524 120.725 120.200 0.002 0.000 2.320 15 E HA 0.800 5.150 4.350 -0.000 0.000 0.264 15 E C -0.978 175.601 176.600 -0.034 0.000 0.923 15 E CA -1.491 54.910 56.400 0.003 0.000 0.796 15 E CB 1.809 31.520 29.700 0.018 0.000 1.262 15 E HN 0.172 nan 8.360 nan 0.000 0.428 16 A N 1.494 124.292 122.820 -0.038 0.000 2.320 16 A HA 0.505 4.825 4.320 -0.000 0.000 0.334 16 A C -0.595 176.907 177.584 -0.136 0.000 1.147 16 A CA -0.915 51.048 52.037 -0.123 0.000 0.820 16 A CB 0.758 19.700 19.000 -0.097 0.000 1.218 16 A HN 0.655 nan 8.150 nan 0.000 0.482 17 K N 0.843 121.123 120.400 -0.199 0.000 2.182 17 K HA 0.712 5.032 4.320 -0.000 0.000 0.262 17 K C -1.328 175.110 176.600 -0.270 0.000 0.957 17 K CA -0.568 55.581 56.287 -0.229 0.000 0.842 17 K CB 1.778 34.184 32.500 -0.158 0.000 1.099 17 K HN 0.238 nan 8.250 nan 0.000 0.438 18 V N 2.268 121.883 119.914 -0.498 0.000 2.628 18 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 18 V C -0.697 175.187 176.094 -0.351 0.000 1.045 18 V CA -0.632 61.415 62.300 -0.422 0.000 0.905 18 V CB 2.186 33.638 31.823 -0.617 0.000 0.997 18 V HN 0.978 nan 8.190 nan 0.000 0.436 19 T N 3.184 117.652 114.554 -0.144 0.000 2.881 19 T HA 0.463 4.813 4.350 -0.000 0.000 0.291 19 T C -0.621 174.037 174.700 -0.071 0.000 0.990 19 T CA -0.387 61.663 62.100 -0.083 0.000 0.976 19 T CB 1.577 70.411 68.868 -0.057 0.000 0.970 19 T HN 0.325 nan 8.240 nan 0.000 0.438 20 V N 5.278 125.120 119.914 -0.121 0.000 2.348 20 V HA 0.371 4.491 4.120 -0.000 0.000 0.270 20 V C 0.041 176.029 176.094 -0.177 0.000 1.037 20 V CA -0.705 61.453 62.300 -0.236 0.000 0.872 20 V CB 0.474 31.944 31.823 -0.588 0.000 1.002 20 V HN 0.717 nan 8.190 nan 0.000 0.464 21 L N 4.344 125.526 121.223 -0.068 0.000 2.292 21 L HA 0.665 5.005 4.340 -0.000 0.000 0.284 21 L C 1.123 178.011 176.870 0.031 0.000 1.065 21 L CA -0.179 54.653 54.840 -0.015 0.000 0.806 21 L CB 1.174 43.246 42.059 0.021 0.000 1.175 21 L HN 0.901 nan 8.230 nan 0.000 0.431 22 G N 3.452 112.265 108.800 0.022 0.000 2.291 22 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.271 22 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.271 22 G C -0.504 174.473 174.900 0.127 0.000 1.099 22 G CA 0.144 45.286 45.100 0.071 0.000 0.919 22 G HN 0.655 nan 8.290 nan 0.000 0.496 23 I N -1.276 119.325 120.570 0.051 0.000 2.428 23 I HA 0.813 4.983 4.170 -0.000 0.000 0.296 23 I C 0.430 176.609 176.117 0.103 0.000 0.985 23 I CA -0.968 60.407 61.300 0.125 0.000 1.260 23 I CB 1.667 39.585 38.000 -0.136 0.000 1.389 23 I HN 0.111 nan 8.210 nan 0.000 0.484 24 S N 3.908 119.693 115.700 0.142 0.000 2.533 24 S HA 0.020 4.490 4.470 -0.000 0.000 0.282 24 S C 0.036 174.676 174.600 0.067 0.000 1.304 24 S CA -0.114 58.141 58.200 0.092 0.000 1.063 24 S CB -0.050 63.204 63.200 0.090 0.000 0.881 24 S HN 0.743 nan 8.310 nan 0.000 0.493 25 D N 2.958 123.386 120.400 0.048 0.000 2.545 25 D HA 0.366 5.006 4.640 -0.000 0.000 0.227 25 D C 0.091 176.414 176.300 0.038 0.000 1.150 25 D CA 0.178 54.201 54.000 0.038 0.000 1.046 25 D CB -0.637 40.180 40.800 0.029 0.000 1.098 25 D HN 0.625 nan 8.370 nan 0.000 0.502 26 K N 2.111 122.537 120.400 0.045 0.000 2.527 26 K HA 0.599 4.919 4.320 -0.000 0.000 0.260 26 K C -2.963 173.663 176.600 0.044 0.000 0.937 26 K CA -1.505 54.806 56.287 0.041 0.000 0.826 26 K CB 0.375 32.901 32.500 0.042 0.000 1.359 26 K HN 0.063 nan 8.250 nan 0.000 0.434 27 P HA 0.330 nan 4.420 nan 0.000 0.265 27 P C 1.032 178.358 177.300 0.044 0.000 1.193 27 P CA 1.839 64.961 63.100 0.037 0.000 0.765 27 P CB 0.953 32.669 31.700 0.028 0.000 0.823 28 G N 2.179 111.010 108.800 0.052 0.000 2.238 28 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 28 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 28 G C 1.079 176.026 174.900 0.079 0.000 0.996 28 G CA -0.208 44.927 45.100 0.059 0.000 0.632 28 G HN 0.483 nan 8.290 nan 0.000 0.503 29 E N 0.715 120.968 120.200 0.088 0.000 2.107 29 E HA 0.132 4.482 4.350 -0.000 0.000 0.191 29 E C 2.864 179.520 176.600 0.094 0.000 0.982 29 E CA 1.308 57.778 56.400 0.117 0.000 0.809 29 E CB -0.532 29.242 29.700 0.124 0.000 0.756 29 E HN 0.782 nan 8.360 nan 0.000 0.459 30 A N 1.886 124.761 122.820 0.092 0.000 1.908 30 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 30 A C 2.468 180.169 177.584 0.196 0.000 1.181 30 A CA 2.258 54.382 52.037 0.145 0.000 0.627 30 A CB -0.697 18.435 19.000 0.220 0.000 0.818 30 A HN 0.268 nan 8.150 nan 0.000 0.445 31 A N -0.208 122.708 122.820 0.160 0.000 1.917 31 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 31 A C 2.104 179.752 177.584 0.106 0.000 1.182 31 A CA 2.042 54.165 52.037 0.144 0.000 0.633 31 A CB -0.491 18.564 19.000 0.092 0.000 0.819 31 A HN 0.587 nan 8.150 nan 0.000 0.448 32 K N -0.549 119.907 120.400 0.092 0.000 2.057 32 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 32 K C 1.885 178.525 176.600 0.066 0.000 1.049 32 K CA 1.410 57.759 56.287 0.103 0.000 0.931 32 K CB -0.383 32.220 32.500 0.172 0.000 0.714 32 K HN 0.341 nan 8.250 nan 0.000 0.440 33 V N 0.677 120.549 119.914 -0.071 0.000 2.237 33 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 33 V C 1.969 177.797 176.094 -0.443 0.000 1.046 33 V CA 1.838 63.913 62.300 -0.376 0.000 1.007 33 V CB -0.519 30.778 31.823 -0.876 0.000 0.638 33 V HN 0.156 nan 8.190 nan 0.000 0.445 34 F N -0.103 119.780 119.950 -0.112 0.000 2.416 34 F HA 0.085 4.612 4.527 -0.000 0.000 0.296 34 F C 2.433 178.181 175.800 -0.088 0.000 1.099 34 F CA 0.862 58.770 58.000 -0.154 0.000 1.427 34 F CB -0.536 38.373 39.000 -0.151 0.000 1.079 34 F HN 0.008 nan 8.300 nan 0.000 0.536 35 R N 1.527 122.089 120.500 0.103 0.000 2.081 35 R HA -0.064 4.275 4.340 -0.000 0.000 0.235 35 R C 2.143 178.464 176.300 0.034 0.000 1.131 35 R CA 1.596 57.732 56.100 0.061 0.000 0.960 35 R CB -1.100 29.233 30.300 0.055 0.000 0.856 35 R HN 0.181 nan 8.270 nan 0.000 0.436 36 A N 0.515 123.347 122.820 0.020 0.000 1.883 36 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 36 A C 2.296 179.883 177.584 0.006 0.000 1.186 36 A CA 1.729 53.777 52.037 0.017 0.000 0.624 36 A CB -0.658 18.363 19.000 0.034 0.000 0.822 36 A HN 0.360 nan 8.150 nan 0.000 0.444 37 L N -1.059 120.149 121.223 -0.024 0.000 2.156 37 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 37 L C 3.033 179.910 176.870 0.011 0.000 1.095 37 L CA 0.808 55.635 54.840 -0.021 0.000 0.770 37 L CB -0.525 41.467 42.059 -0.111 0.000 0.914 37 L HN 0.420 nan 8.230 nan 0.000 0.439 38 A N 0.039 122.872 122.820 0.022 0.000 1.898 38 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 38 A C 1.922 179.518 177.584 0.021 0.000 1.181 38 A CA 1.853 53.905 52.037 0.025 0.000 0.620 38 A CB -0.492 18.526 19.000 0.030 0.000 0.819 38 A HN 0.313 nan 8.150 nan 0.000 0.442 39 D N 0.171 120.583 120.400 0.020 0.000 2.182 39 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 39 D C 1.692 178.003 176.300 0.017 0.000 0.986 39 D CA 1.476 55.487 54.000 0.017 0.000 0.847 39 D CB -0.263 40.547 40.800 0.017 0.000 0.942 39 D HN 0.429 nan 8.370 nan 0.000 0.467 40 A N 0.952 123.784 122.820 0.020 0.000 2.327 40 A HA 0.044 4.364 4.320 -0.000 0.000 0.228 40 A C 0.247 177.846 177.584 0.025 0.000 1.275 40 A CA 0.142 52.192 52.037 0.022 0.000 0.875 40 A CB -0.953 18.062 19.000 0.026 0.000 0.925 40 A HN 0.313 nan 8.150 nan 0.000 0.493 41 E N -0.241 119.973 120.200 0.023 0.000 2.103 41 E HA -0.225 4.125 4.350 -0.000 0.000 0.186 41 E C -0.768 175.852 176.600 0.033 0.000 1.392 41 E CA 0.579 56.994 56.400 0.024 0.000 0.691 41 E CB -2.025 27.687 29.700 0.020 0.000 1.068 41 E HN 0.657 nan 8.360 nan 0.000 0.328 42 I N 1.743 122.337 120.570 0.040 0.000 2.291 42 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 42 I C 0.826 176.979 176.117 0.060 0.000 1.050 42 I CA -0.525 60.812 61.300 0.061 0.000 1.245 42 I CB 0.804 38.854 38.000 0.083 0.000 1.405 42 I HN 0.270 nan 8.210 nan 0.000 0.478 43 N N 7.648 126.384 118.700 0.060 0.000 2.405 43 N HA 0.162 4.902 4.740 -0.000 0.000 0.260 43 N C -0.507 175.053 175.510 0.082 0.000 1.152 43 N CA -0.484 52.598 53.050 0.053 0.000 0.948 43 N CB 0.769 39.280 38.487 0.041 0.000 1.111 43 N HN 0.487 nan 8.380 nan 0.000 0.485 44 I N 1.124 121.742 120.570 0.081 0.000 2.783 44 I HA 0.454 4.624 4.170 -0.000 0.000 0.312 44 I C 0.541 176.714 176.117 0.094 0.000 0.988 44 I CA -0.405 60.979 61.300 0.139 0.000 1.182 44 I CB 1.268 39.358 38.000 0.151 0.000 1.368 44 I HN 0.376 nan 8.210 nan 0.000 0.511 45 D N 2.152 122.627 120.400 0.124 0.000 3.013 45 D HA 0.291 4.931 4.640 -0.000 0.000 0.235 45 D C 0.312 176.655 176.300 0.072 0.000 1.540 45 D CA 0.411 54.455 54.000 0.074 0.000 1.303 45 D CB 0.229 41.068 40.800 0.065 0.000 0.980 45 D HN 0.537 nan 8.370 nan 0.000 0.250 46 M N 1.063 120.719 119.600 0.094 0.000 2.238 46 M HA 0.331 4.811 4.480 -0.000 0.000 0.347 46 M C -0.684 175.702 176.300 0.144 0.000 1.173 46 M CA -0.164 55.186 55.300 0.084 0.000 1.147 46 M CB 1.717 34.357 32.600 0.067 0.000 1.547 46 M HN -0.057 nan 8.290 nan 0.000 0.455 47 V N 4.191 124.163 119.914 0.096 0.000 2.789 47 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 47 V C -0.862 175.286 176.094 0.091 0.000 1.073 47 V CA -0.849 61.538 62.300 0.144 0.000 0.921 47 V CB 2.523 34.380 31.823 0.058 0.000 1.009 47 V HN 0.637 nan 8.190 nan 0.000 0.426 48 L N 4.240 125.532 121.223 0.115 0.000 2.516 48 L HA 0.589 4.929 4.340 -0.000 0.000 0.267 48 L C -1.145 175.766 176.870 0.067 0.000 0.957 48 L CA -0.038 54.841 54.840 0.065 0.000 0.860 48 L CB 1.834 43.919 42.059 0.044 0.000 1.265 48 L HN 0.986 nan 8.230 nan 0.000 0.403 49 Q N 4.095 123.924 119.800 0.047 0.000 2.263 49 Q HA 0.371 4.711 4.340 -0.000 0.000 0.266 49 Q C -1.565 174.448 176.000 0.021 0.000 1.002 49 Q CA -0.499 55.326 55.803 0.038 0.000 0.790 49 Q CB 2.351 31.119 28.738 0.050 0.000 1.272 49 Q HN 0.721 nan 8.270 nan 0.000 0.435 50 N N 1.080 119.788 118.700 0.015 0.000 2.491 50 N HA 0.365 5.105 4.740 -0.000 0.000 0.279 50 N C -0.448 175.069 175.510 0.010 0.000 1.236 50 N CA -0.268 52.788 53.050 0.010 0.000 0.982 50 N CB 1.413 39.904 38.487 0.008 0.000 1.194 50 N HN 0.485 nan 8.380 nan 0.000 0.582 51 V N 0.005 119.925 119.914 0.009 0.000 2.788 51 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 51 V C 0.644 176.745 176.094 0.011 0.000 1.069 51 V CA -0.793 61.513 62.300 0.010 0.000 1.173 51 V CB -0.425 31.403 31.823 0.008 0.000 0.925 51 V HN 0.664 nan 8.190 nan 0.000 0.492 52 S N 3.441 119.148 115.700 0.013 0.000 2.576 52 S HA 0.405 4.874 4.470 -0.000 0.000 0.276 52 S C 0.415 175.024 174.600 0.014 0.000 1.339 52 S CA -0.030 58.179 58.200 0.014 0.000 1.039 52 S CB 0.885 64.096 63.200 0.018 0.000 0.902 52 S HN 1.945 nan 8.310 nan 0.000 0.516 53 S N 1.691 117.400 115.700 0.015 0.000 2.585 53 S HA 0.185 4.655 4.470 -0.000 0.000 0.273 53 S C 1.030 175.639 174.600 0.015 0.000 1.339 53 S CA -0.643 57.565 58.200 0.014 0.000 1.028 53 S CB 0.644 63.853 63.200 0.015 0.000 0.906 53 S HN 0.654 nan 8.310 nan 0.000 0.528 54 V N 2.381 122.303 119.914 0.013 0.000 2.488 54 V HA 0.041 4.161 4.120 -0.000 0.000 0.246 54 V C 3.171 179.273 176.094 0.014 0.000 1.046 54 V CA 2.203 64.510 62.300 0.013 0.000 1.053 54 V CB -1.889 29.940 31.823 0.011 0.000 0.679 54 V HN 1.020 nan 8.190 nan 0.000 0.458 55 E N 0.383 120.591 120.200 0.014 0.000 2.015 55 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 55 E C 1.836 178.446 176.600 0.016 0.000 0.991 55 E CA 1.684 58.092 56.400 0.014 0.000 0.802 55 E CB -0.601 29.107 29.700 0.013 0.000 0.759 55 E HN 0.708 nan 8.360 nan 0.000 0.447 56 D N -0.928 119.483 120.400 0.019 0.000 2.249 56 D HA 0.117 4.757 4.640 -0.000 0.000 0.205 56 D C 1.462 177.777 176.300 0.026 0.000 0.962 56 D CA 1.204 55.218 54.000 0.023 0.000 0.860 56 D CB 0.239 41.055 40.800 0.026 0.000 0.955 56 D HN 0.654 nan 8.370 nan 0.000 0.505 57 G N 1.696 110.510 108.800 0.024 0.000 2.179 57 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 57 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 57 G C 0.497 175.416 174.900 0.031 0.000 1.010 57 G CA 1.032 46.147 45.100 0.025 0.000 0.736 57 G HN 0.551 nan 8.290 nan 0.000 0.513 58 T N -3.567 111.006 114.554 0.031 0.000 2.916 58 T HA 0.828 5.178 4.350 -0.000 0.000 0.292 58 T C -0.371 174.343 174.700 0.024 0.000 1.064 58 T CA 0.244 62.366 62.100 0.036 0.000 1.011 58 T CB 3.110 72.007 68.868 0.048 0.000 1.152 58 T HN 0.793 nan 8.240 nan 0.000 0.510 59 T N -0.224 114.340 114.554 0.016 0.000 2.812 59 T HA 0.558 4.908 4.350 -0.000 0.000 0.294 59 T C -1.939 172.749 174.700 -0.020 0.000 1.159 59 T CA -0.660 61.441 62.100 0.003 0.000 1.008 59 T CB 1.618 70.489 68.868 0.005 0.000 1.289 59 T HN 0.737 nan 8.240 nan 0.000 0.514 60 D N 1.720 122.106 120.400 -0.022 0.000 2.256 60 D HA 0.505 5.144 4.640 -0.000 0.000 0.246 60 D C -0.457 175.821 176.300 -0.037 0.000 1.042 60 D CA -0.201 53.773 54.000 -0.043 0.000 0.841 60 D CB 1.543 42.329 40.800 -0.025 0.000 1.223 60 D HN 0.425 nan 8.370 nan 0.000 0.470 61 I N 1.273 121.802 120.570 -0.068 0.000 2.378 61 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 61 I C 0.043 176.183 176.117 0.039 0.000 0.992 61 I CA -0.350 60.947 61.300 -0.004 0.000 1.154 61 I CB 1.732 39.703 38.000 -0.048 0.000 1.315 61 I HN 0.031 nan 8.210 nan 0.000 0.448 62 T N 6.707 121.317 114.554 0.094 0.000 2.829 62 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 62 T C -0.674 174.153 174.700 0.212 0.000 0.999 62 T CA -0.403 61.742 62.100 0.076 0.000 0.983 62 T CB 1.147 70.021 68.868 0.010 0.000 0.968 62 T HN 0.422 nan 8.240 nan 0.000 0.446 63 F N -0.161 119.817 119.950 0.046 0.000 2.626 63 F HA 0.835 5.362 4.527 -0.000 0.000 0.311 63 F C -0.063 175.775 175.800 0.063 0.000 1.088 63 F CA -1.165 56.886 58.000 0.084 0.000 0.949 63 F CB 1.081 40.184 39.000 0.171 0.000 1.322 63 F HN 0.543 nan 8.300 nan 0.000 0.461 64 T N -0.391 114.262 114.554 0.165 0.000 2.952 64 T HA 0.802 5.152 4.350 -0.000 0.000 0.286 64 T C -0.469 174.360 174.700 0.215 0.000 1.024 64 T CA -0.325 61.812 62.100 0.063 0.000 1.029 64 T CB 1.343 70.239 68.868 0.046 0.000 1.094 64 T HN 1.747 nan 8.240 nan 0.000 0.515 65 C N -0.835 118.545 119.300 0.133 0.000 3.292 65 C HA 0.741 5.200 4.460 -0.000 0.000 0.338 65 C C -3.206 171.846 174.990 0.105 0.000 1.323 65 C CA -1.937 57.183 59.018 0.170 0.000 1.232 65 C CB 0.431 28.336 27.740 0.276 0.000 1.517 65 C HN 0.728 nan 8.230 nan 0.000 0.470 66 P HA 0.178 nan 4.420 nan 0.000 0.265 66 P C 0.863 178.211 177.300 0.080 0.000 1.187 66 P CA 0.373 63.516 63.100 0.071 0.000 0.766 66 P CB 0.450 32.189 31.700 0.065 0.000 0.820 67 R N 1.652 122.188 120.500 0.060 0.000 2.113 67 R HA -0.194 4.146 4.340 -0.000 0.000 0.244 67 R C 2.230 178.589 176.300 0.099 0.000 1.142 67 R CA 2.113 58.257 56.100 0.073 0.000 0.953 67 R CB -1.118 29.206 30.300 0.039 0.000 0.860 67 R HN 0.527 nan 8.270 nan 0.000 0.438 68 S N 0.995 116.738 115.700 0.072 0.000 2.381 68 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 68 S C 1.270 175.913 174.600 0.072 0.000 1.052 68 S CA 2.025 60.264 58.200 0.064 0.000 1.068 68 S CB -0.217 63.013 63.200 0.050 0.000 0.918 68 S HN 0.304 nan 8.310 nan 0.000 0.448 69 D N -0.153 120.298 120.400 0.084 0.000 2.340 69 D HA 0.161 4.801 4.640 -0.000 0.000 0.220 69 D C 1.837 178.196 176.300 0.099 0.000 1.039 69 D CA 0.706 54.757 54.000 0.085 0.000 0.866 69 D CB -0.506 40.352 40.800 0.096 0.000 0.913 69 D HN 0.551 nan 8.370 nan 0.000 0.523 70 G N 1.293 110.178 108.800 0.142 0.000 2.402 70 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 70 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 70 G C 1.743 176.562 174.900 -0.134 0.000 1.162 70 G CA 0.389 45.610 45.100 0.203 0.000 0.777 70 G HN 0.205 nan 8.290 nan 0.000 0.539 71 R N 0.156 120.573 120.500 -0.138 0.000 2.073 71 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 71 R C 2.568 178.763 176.300 -0.174 0.000 1.134 71 R CA 1.507 57.441 56.100 -0.277 0.000 0.952 71 R CB -0.313 29.924 30.300 -0.105 0.000 0.850 71 R HN 0.310 nan 8.270 nan 0.000 0.433 72 R N -0.370 120.091 120.500 -0.065 0.000 2.115 72 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 72 R C 1.997 178.293 176.300 -0.006 0.000 1.111 72 R CA 1.309 57.394 56.100 -0.025 0.000 0.976 72 R CB -0.196 30.109 30.300 0.008 0.000 0.870 72 R HN 0.340 nan 8.270 nan 0.000 0.445 73 A N 0.556 123.386 122.820 0.016 0.000 1.898 73 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 73 A C 2.088 179.697 177.584 0.042 0.000 1.181 73 A CA 1.141 53.232 52.037 0.090 0.000 0.620 73 A CB -0.324 18.807 19.000 0.218 0.000 0.819 73 A HN 0.237 nan 8.150 nan 0.000 0.442 74 M N -0.226 119.313 119.600 -0.101 0.000 2.117 74 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 74 M C 1.958 178.227 176.300 -0.052 0.000 1.065 74 M CA 1.629 56.849 55.300 -0.133 0.000 1.114 74 M CB -1.382 30.996 32.600 -0.370 0.000 1.361 74 M HN 0.550 nan 8.290 nan 0.000 0.408 75 E N 0.080 120.243 120.200 -0.061 0.000 2.051 75 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 75 E C 2.053 178.659 176.600 0.010 0.000 0.991 75 E CA 1.274 57.658 56.400 -0.026 0.000 0.799 75 E CB -0.174 29.508 29.700 -0.030 0.000 0.748 75 E HN 0.460 nan 8.360 nan 0.000 0.449 76 I N 0.580 121.166 120.570 0.026 0.000 2.179 76 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 76 I C 2.151 178.320 176.117 0.087 0.000 1.088 76 I CA 0.752 62.079 61.300 0.046 0.000 1.357 76 I CB -0.129 37.900 38.000 0.048 0.000 1.051 76 I HN 0.104 nan 8.210 nan 0.000 0.409 77 L N 0.382 121.684 121.223 0.131 0.000 2.056 77 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 77 L C 2.411 179.446 176.870 0.276 0.000 1.078 77 L CA 1.697 56.697 54.840 0.266 0.000 0.749 77 L CB -1.067 41.132 42.059 0.232 0.000 0.901 77 L HN 0.103 nan 8.230 nan 0.000 0.433 78 K N 0.167 120.656 120.400 0.148 0.000 2.044 78 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 78 K C 2.091 178.712 176.600 0.035 0.000 1.049 78 K CA 1.460 57.804 56.287 0.095 0.000 0.927 78 K CB -0.260 32.265 32.500 0.043 0.000 0.713 78 K HN 0.361 nan 8.250 nan 0.000 0.443 79 K N 0.580 120.989 120.400 0.015 0.000 2.063 79 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 79 K C 2.228 178.777 176.600 -0.085 0.000 1.048 79 K CA 1.151 57.422 56.287 -0.028 0.000 0.928 79 K CB -0.189 32.301 32.500 -0.017 0.000 0.713 79 K HN 0.077 nan 8.250 nan 0.000 0.442 80 L N 1.008 122.172 121.223 -0.099 0.000 2.275 80 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 80 L C 2.753 179.253 176.870 -0.616 0.000 1.119 80 L CA 0.737 55.407 54.840 -0.284 0.000 0.790 80 L CB -0.344 41.597 42.059 -0.197 0.000 0.919 80 L HN 0.292 nan 8.230 nan 0.000 0.443 81 Q N 0.365 119.908 119.800 -0.428 0.000 2.079 81 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 81 Q C 1.022 176.863 176.000 -0.265 0.000 0.974 81 Q CA 1.025 56.602 55.803 -0.378 0.000 0.840 81 Q CB 0.206 28.983 28.738 0.065 0.000 0.898 81 Q HN 0.287 nan 8.270 nan 0.000 0.430 86 W N 1.432 122.728 121.300 -0.007 0.000 2.594 86 W HA 0.519 5.179 4.660 -0.000 0.000 0.365 86 W C 1.274 177.792 176.519 -0.001 0.000 1.196 86 W CA -0.346 56.997 57.345 -0.003 0.000 1.258 86 W CB -0.782 28.675 29.460 -0.005 0.000 1.405 86 W HN -0.016 nan 8.180 nan 0.000 0.640 87 T N 0.842 115.549 114.554 0.255 0.000 2.698 87 T HA -0.110 4.240 4.350 -0.000 0.000 0.260 87 T C 0.474 175.255 174.700 0.135 0.000 1.044 87 T CA 1.132 63.317 62.100 0.141 0.000 1.149 87 T CB -0.057 68.871 68.868 0.100 0.000 0.864 87 T HN 0.397 nan 8.240 nan 0.000 0.419 88 N N -0.808 117.986 118.700 0.157 0.000 2.961 88 N HA 0.399 5.139 4.740 -0.000 0.000 0.245 88 N C -2.294 173.292 175.510 0.126 0.000 1.404 88 N CA -0.433 52.692 53.050 0.125 0.000 0.880 88 N CB 2.036 40.568 38.487 0.076 0.000 1.461 88 N HN -0.108 nan 8.380 nan 0.000 0.510 89 V N 2.312 122.292 119.914 0.109 0.000 2.531 89 V HA 0.529 4.649 4.120 -0.000 0.000 0.301 89 V C -0.685 175.445 176.094 0.060 0.000 1.034 89 V CA -0.642 61.705 62.300 0.079 0.000 0.865 89 V CB 1.370 33.260 31.823 0.111 0.000 0.995 89 V HN 0.453 nan 8.190 nan 0.000 0.424 90 L N 4.485 125.732 121.223 0.040 0.000 2.344 90 L HA 0.610 4.950 4.340 -0.000 0.000 0.272 90 L C -0.799 176.131 176.870 0.100 0.000 1.035 90 L CA -0.468 54.404 54.840 0.053 0.000 0.807 90 L CB 1.287 43.356 42.059 0.017 0.000 1.237 90 L HN 0.649 nan 8.230 nan 0.000 0.442 91 Y N 1.443 121.709 120.300 -0.056 0.000 2.373 91 Y HA 0.494 5.044 4.550 -0.000 0.000 0.336 91 Y C -1.236 174.628 175.900 -0.060 0.000 0.979 91 Y CA -1.400 56.657 58.100 -0.071 0.000 1.080 91 Y CB 1.604 40.037 38.460 -0.045 0.000 1.190 91 Y HN 0.599 nan 8.280 nan 0.000 0.446 92 D N 4.141 124.258 120.400 -0.473 0.000 2.462 92 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 92 D C -0.026 175.918 176.300 -0.593 0.000 1.122 92 D CA -0.143 53.608 54.000 -0.415 0.000 0.864 92 D CB 1.239 41.905 40.800 -0.225 0.000 1.098 92 D HN 0.689 nan 8.370 nan 0.000 0.541 93 D N 1.880 121.946 120.400 -0.555 0.000 2.277 93 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 93 D C 0.251 176.416 176.300 -0.226 0.000 0.962 93 D CA 0.964 54.697 54.000 -0.445 0.000 0.865 93 D CB 0.508 41.152 40.800 -0.261 0.000 0.939 93 D HN 0.486 nan 8.370 nan 0.000 0.510 94 Q N 0.228 119.921 119.800 -0.178 0.000 2.318 94 Q HA 0.212 4.552 4.340 -0.000 0.000 0.371 94 Q C -0.746 175.201 176.000 -0.088 0.000 0.896 94 Q CA -0.238 55.501 55.803 -0.106 0.000 1.134 94 Q CB 2.079 30.770 28.738 -0.078 0.000 1.329 94 Q HN -0.020 nan 8.270 nan 0.000 0.413 95 V N 0.307 120.161 119.914 -0.099 0.000 2.567 95 V HA 0.754 4.874 4.120 -0.000 0.000 0.289 95 V C 0.081 176.148 176.094 -0.045 0.000 1.049 95 V CA -0.080 62.177 62.300 -0.071 0.000 0.969 95 V CB 1.390 33.164 31.823 -0.083 0.000 0.995 95 V HN 0.453 nan 8.190 nan 0.000 0.471 96 G N 4.506 113.291 108.800 -0.025 0.000 2.454 96 G HA2 0.613 4.573 3.960 -0.000 0.000 0.329 96 G HA3 0.613 4.573 3.960 -0.000 0.000 0.329 96 G C -1.262 173.643 174.900 0.007 0.000 1.177 96 G CA -0.758 44.336 45.100 -0.009 0.000 0.951 96 G HN 0.835 nan 8.290 nan 0.000 0.485 97 K N 0.131 120.542 120.400 0.019 0.000 2.471 97 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 97 K C -1.729 174.905 176.600 0.056 0.000 0.938 97 K CA -0.662 55.647 56.287 0.036 0.000 0.796 97 K CB 2.462 34.978 32.500 0.027 0.000 1.161 97 K HN 0.395 nan 8.250 nan 0.000 0.425 98 V N 2.989 122.958 119.914 0.093 0.000 2.656 98 V HA 0.645 4.765 4.120 -0.000 0.000 0.307 98 V C -1.458 174.751 176.094 0.192 0.000 1.051 98 V CA -0.230 62.148 62.300 0.129 0.000 0.893 98 V CB 2.187 34.085 31.823 0.126 0.000 0.999 98 V HN 0.902 nan 8.190 nan 0.000 0.426 99 S N 6.121 121.923 115.700 0.169 0.000 2.536 99 S HA 0.647 5.117 4.470 -0.000 0.000 0.287 99 S C -1.121 173.576 174.600 0.162 0.000 1.101 99 S CA -0.470 57.814 58.200 0.139 0.000 0.950 99 S CB 1.700 64.930 63.200 0.049 0.000 1.056 99 S HN 0.803 nan 8.310 nan 0.000 0.481 100 L N 3.752 125.068 121.223 0.154 0.000 2.265 100 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 100 L C -1.115 175.721 176.870 -0.058 0.000 1.033 100 L CA -0.267 54.608 54.840 0.059 0.000 0.814 100 L CB 0.799 42.901 42.059 0.073 0.000 1.203 100 L HN 0.479 nan 8.230 nan 0.000 0.423 101 V N 5.845 125.722 119.914 -0.062 0.000 2.435 101 V HA 0.965 5.085 4.120 -0.000 0.000 0.290 101 V C 0.579 176.620 176.094 -0.089 0.000 1.030 101 V CA 0.355 62.614 62.300 -0.068 0.000 0.881 101 V CB 0.634 32.432 31.823 -0.041 0.000 0.983 101 V HN 1.009 nan 8.190 nan 0.000 0.445 102 G N 3.014 111.761 108.800 -0.088 0.000 2.529 102 G HA2 0.813 4.773 3.960 -0.000 0.000 0.238 102 G HA3 0.813 4.773 3.960 -0.000 0.000 0.238 102 G C -1.341 173.519 174.900 -0.067 0.000 1.207 102 G CA 0.150 45.200 45.100 -0.084 0.000 0.928 102 G HN 1.193 nan 8.290 nan 0.000 0.495 103 A N -2.301 120.483 122.820 -0.060 0.000 2.594 103 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 103 A C 0.639 178.204 177.584 -0.032 0.000 1.071 103 A CA 0.658 52.670 52.037 -0.042 0.000 0.685 103 A CB 1.000 19.983 19.000 -0.030 0.000 1.285 103 A HN 2.700 nan 8.150 nan 0.000 0.405 104 G N 0.148 108.936 108.800 -0.021 0.000 2.147 104 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 104 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 104 G C 0.736 175.643 174.900 0.011 0.000 1.005 104 G CA 0.806 45.906 45.100 -0.000 0.000 0.713 104 G HN 0.798 nan 8.290 nan 0.000 0.515 105 M N -0.582 119.008 119.600 -0.017 0.000 2.394 105 M HA 0.063 4.543 4.480 -0.000 0.000 0.264 105 M C 2.425 178.735 176.300 0.017 0.000 1.073 105 M CA 1.715 57.004 55.300 -0.018 0.000 1.111 105 M CB -0.161 32.395 32.600 -0.073 0.000 1.401 105 M HN 0.324 nan 8.290 nan 0.000 0.448 106 K N 0.767 121.172 120.400 0.008 0.000 2.097 106 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 106 K C 1.824 178.443 176.600 0.032 0.000 1.049 106 K CA 1.829 58.123 56.287 0.012 0.000 0.933 106 K CB 0.015 32.515 32.500 -0.000 0.000 0.717 106 K HN 0.358 nan 8.250 nan 0.000 0.442 107 S N -0.769 114.957 115.700 0.042 0.000 2.593 107 S HA -0.046 4.424 4.470 -0.000 0.000 0.217 107 S C 0.500 175.142 174.600 0.069 0.000 0.966 107 S CA -0.095 58.128 58.200 0.039 0.000 0.914 107 S CB 0.039 63.254 63.200 0.024 0.000 0.776 107 S HN 0.274 nan 8.310 nan 0.000 0.523 108 H N 1.941 121.015 119.070 0.005 0.000 2.541 108 H HA 0.416 4.972 4.556 -0.000 0.000 0.246 108 H C -2.668 172.676 175.328 0.027 0.000 1.341 108 H CA -2.354 53.706 56.048 0.020 0.000 1.469 108 H CB 1.418 31.195 29.762 0.026 0.000 1.472 108 H HN 0.060 nan 8.280 nan 0.000 0.503 109 P HA -0.046 nan 4.420 nan 0.000 0.220 109 P C 1.705 179.133 177.300 0.213 0.000 1.148 109 P CA 1.205 64.402 63.100 0.161 0.000 0.803 109 P CB 0.148 31.904 31.700 0.093 0.000 0.782 110 G N 0.191 109.215 108.800 0.374 0.000 2.503 110 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 110 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 110 G C 1.604 176.626 174.900 0.203 0.000 1.131 110 G CA 0.844 46.140 45.100 0.327 0.000 0.756 110 G HN 0.178 nan 8.290 nan 0.000 0.572 111 V N 0.859 120.817 119.914 0.074 0.000 2.255 111 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 111 V C 3.163 179.385 176.094 0.213 0.000 1.051 111 V CA 2.477 64.830 62.300 0.088 0.000 1.018 111 V CB -1.009 30.727 31.823 -0.145 0.000 0.641 111 V HN 0.420 nan 8.190 nan 0.000 0.445 112 T N 0.282 114.905 114.554 0.115 0.000 2.708 112 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 112 T C 2.073 176.883 174.700 0.183 0.000 1.037 112 T CA 1.590 63.750 62.100 0.100 0.000 1.146 112 T CB -0.501 68.382 68.868 0.024 0.000 0.865 112 T HN 0.573 nan 8.240 nan 0.000 0.435 113 A N 1.749 124.664 122.820 0.157 0.000 1.892 113 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 113 A C 2.206 179.888 177.584 0.163 0.000 1.188 113 A CA 1.856 53.977 52.037 0.141 0.000 0.631 113 A CB -0.628 18.441 19.000 0.114 0.000 0.822 113 A HN 0.583 nan 8.150 nan 0.000 0.447 114 E N -1.772 118.547 120.200 0.199 0.000 2.152 114 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 114 E C 1.708 178.418 176.600 0.183 0.000 0.983 114 E CA 0.816 57.286 56.400 0.116 0.000 0.818 114 E CB -0.212 29.494 29.700 0.009 0.000 0.758 114 E HN 0.711 nan 8.360 nan 0.000 0.467 115 F N 1.254 121.377 119.950 0.288 0.000 2.069 115 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 115 F C 2.190 178.063 175.800 0.121 0.000 1.113 115 F CA 1.334 59.499 58.000 0.275 0.000 1.214 115 F CB 0.057 39.177 39.000 0.199 0.000 0.978 115 F HN -0.028 nan 8.300 nan 0.000 0.474 116 M N 0.152 119.986 119.600 0.390 0.000 2.213 116 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 116 M C 1.957 178.312 176.300 0.093 0.000 1.062 116 M CA 1.495 56.935 55.300 0.234 0.000 1.105 116 M CB -1.465 31.243 32.600 0.181 0.000 1.385 116 M HN 0.281 nan 8.290 nan 0.000 0.417 117 E N 0.308 120.546 120.200 0.063 0.000 2.107 117 E HA -0.050 4.299 4.350 -0.000 0.000 0.191 117 E C 2.175 178.747 176.600 -0.046 0.000 0.982 117 E CA 1.032 57.435 56.400 0.004 0.000 0.809 117 E CB -0.109 29.588 29.700 -0.004 0.000 0.756 117 E HN 0.497 nan 8.360 nan 0.000 0.459 118 A N 1.018 123.785 122.820 -0.089 0.000 1.865 118 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 118 A C 2.060 179.572 177.584 -0.120 0.000 1.191 118 A CA 1.327 53.277 52.037 -0.145 0.000 0.623 118 A CB -0.505 18.362 19.000 -0.222 0.000 0.826 118 A HN 0.115 nan 8.150 nan 0.000 0.444 119 L N -0.493 120.656 121.223 -0.124 0.000 2.156 119 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 119 L C 2.518 179.365 176.870 -0.038 0.000 1.095 119 L CA 1.824 56.612 54.840 -0.086 0.000 0.770 119 L CB -0.768 41.248 42.059 -0.071 0.000 0.914 119 L HN 0.504 nan 8.230 nan 0.000 0.439 120 R N 0.094 120.581 120.500 -0.020 0.000 2.073 120 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 120 R C 1.372 177.659 176.300 -0.021 0.000 1.134 120 R CA 1.851 57.945 56.100 -0.010 0.000 0.952 120 R CB -0.241 30.060 30.300 0.002 0.000 0.850 120 R HN 0.305 nan 8.270 nan 0.000 0.433 121 D N 0.403 120.783 120.400 -0.033 0.000 2.378 121 D HA -0.072 4.568 4.640 -0.000 0.000 0.222 121 D C 1.153 177.431 176.300 -0.036 0.000 0.980 121 D CA 0.925 54.904 54.000 -0.035 0.000 0.907 121 D CB 0.447 41.221 40.800 -0.045 0.000 0.899 121 D HN 0.313 nan 8.370 nan 0.000 0.527 122 V N -2.011 117.879 119.914 -0.039 0.000 3.006 122 V HA 0.289 4.409 4.120 -0.000 0.000 0.357 122 V C 0.437 176.514 176.094 -0.028 0.000 1.377 122 V CA -0.579 61.699 62.300 -0.036 0.000 1.198 122 V CB -0.296 31.500 31.823 -0.044 0.000 1.216 122 V HN -0.112 nan 8.190 nan 0.000 0.520 123 N N 0.366 119.053 118.700 -0.022 0.000 2.710 123 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 123 N C -0.332 175.171 175.510 -0.013 0.000 1.059 123 N CA 1.144 54.185 53.050 -0.015 0.000 0.720 123 N CB -1.327 37.152 38.487 -0.014 0.000 0.983 123 N HN 0.612 nan 8.380 nan 0.000 0.544 124 V N 1.256 121.161 119.914 -0.015 0.000 2.383 124 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 124 V C 0.713 176.809 176.094 0.003 0.000 1.036 124 V CA -0.864 61.430 62.300 -0.010 0.000 0.889 124 V CB 1.380 33.192 31.823 -0.017 0.000 0.985 124 V HN 0.404 nan 8.190 nan 0.000 0.459 125 N N 4.243 122.946 118.700 0.006 0.000 2.488 125 N HA 0.353 5.093 4.740 -0.000 0.000 0.274 125 N C -0.636 174.890 175.510 0.026 0.000 1.111 125 N CA -0.235 52.824 53.050 0.015 0.000 0.974 125 N CB 0.665 39.157 38.487 0.008 0.000 1.089 125 N HN 0.608 nan 8.380 nan 0.000 0.465 126 I N 2.960 123.554 120.570 0.041 0.000 2.312 126 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 126 I C 0.996 177.136 176.117 0.038 0.000 1.031 126 I CA -0.092 61.242 61.300 0.058 0.000 1.293 126 I CB 1.232 39.287 38.000 0.092 0.000 1.403 126 I HN 0.683 nan 8.210 nan 0.000 0.484 127 E N 5.519 125.736 120.200 0.029 0.000 2.276 127 E HA 0.242 4.592 4.350 -0.000 0.000 0.193 127 E C -0.088 176.519 176.600 0.011 0.000 0.983 127 E CA 0.396 56.804 56.400 0.013 0.000 0.861 127 E CB 0.903 30.604 29.700 0.001 0.000 0.817 127 E HN 0.468 nan 8.360 nan 0.000 0.485 128 L N 0.860 122.093 121.223 0.017 0.000 2.505 128 L HA 0.468 4.808 4.340 -0.000 0.000 0.259 128 L C -1.877 175.001 176.870 0.013 0.000 0.952 128 L CA -0.573 54.273 54.840 0.010 0.000 0.840 128 L CB 1.904 43.964 42.059 0.003 0.000 1.358 128 L HN -0.118 nan 8.230 nan 0.000 0.409 129 I N 2.668 123.237 120.570 -0.001 0.000 2.608 129 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 129 I C -0.700 175.395 176.117 -0.036 0.000 1.049 129 I CA -0.603 60.683 61.300 -0.025 0.000 1.063 129 I CB 2.157 40.139 38.000 -0.030 0.000 1.248 129 I HN 0.504 nan 8.210 nan 0.000 0.424 130 S N 3.536 119.199 115.700 -0.060 0.000 2.680 130 S HA 0.558 5.028 4.470 -0.000 0.000 0.262 130 S C -0.615 173.932 174.600 -0.088 0.000 1.138 130 S CA -0.438 57.729 58.200 -0.056 0.000 1.072 130 S CB 0.934 64.115 63.200 -0.032 0.000 1.097 130 S HN 0.832 nan 8.310 nan 0.000 0.468 131 T N 0.952 115.450 114.554 -0.093 0.000 2.888 131 T HA 0.944 5.294 4.350 -0.000 0.000 0.288 131 T C -0.100 174.549 174.700 -0.085 0.000 1.063 131 T CA -0.189 61.840 62.100 -0.118 0.000 1.010 131 T CB 1.664 70.440 68.868 -0.154 0.000 1.214 131 T HN 1.198 nan 8.240 nan 0.000 0.533 132 S N -0.716 114.931 115.700 -0.089 0.000 2.757 132 S HA 0.398 4.868 4.470 -0.000 0.000 0.285 132 S C 0.535 175.095 174.600 -0.068 0.000 1.196 132 S CA -0.831 57.330 58.200 -0.066 0.000 0.856 132 S CB 0.773 63.940 63.200 -0.055 0.000 1.212 132 S HN 0.727 nan 8.310 nan 0.000 0.516 133 E N 0.441 120.610 120.200 -0.051 0.000 2.204 133 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 133 E C 1.497 178.062 176.600 -0.057 0.000 0.990 133 E CA 1.769 58.141 56.400 -0.046 0.000 0.821 133 E CB -0.453 29.228 29.700 -0.032 0.000 0.750 133 E HN 0.697 nan 8.360 nan 0.000 0.477 134 I N -2.587 117.947 120.570 -0.060 0.000 4.018 134 I HA 0.295 4.465 4.170 -0.000 0.000 0.337 134 I C 0.568 176.639 176.117 -0.077 0.000 1.327 134 I CA -0.329 60.934 61.300 -0.062 0.000 1.100 134 I CB 0.587 38.559 38.000 -0.047 0.000 1.025 134 I HN -0.197 nan 8.210 nan 0.000 0.396 135 R N 1.720 122.165 120.500 -0.093 0.000 2.561 135 R HA 0.538 4.878 4.340 -0.000 0.000 0.266 135 R C -1.953 174.250 176.300 -0.160 0.000 1.091 135 R CA -0.643 55.393 56.100 -0.107 0.000 0.927 135 R CB 2.348 32.602 30.300 -0.077 0.000 1.240 135 R HN 0.058 nan 8.270 nan 0.000 0.449 136 I N 2.778 123.213 120.570 -0.226 0.000 2.382 136 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 136 I C -0.449 175.462 176.117 -0.343 0.000 1.007 136 I CA -0.512 60.544 61.300 -0.406 0.000 1.142 136 I CB 1.334 38.860 38.000 -0.790 0.000 1.289 136 I HN 0.475 nan 8.210 nan 0.000 0.453 137 S N 5.353 120.913 115.700 -0.233 0.000 2.500 137 S HA 0.842 5.311 4.470 -0.000 0.000 0.301 137 S C -0.268 174.292 174.600 -0.068 0.000 1.092 137 S CA -0.613 57.532 58.200 -0.093 0.000 1.030 137 S CB 2.591 65.763 63.200 -0.045 0.000 1.031 137 S HN 0.464 nan 8.310 nan 0.000 0.483 138 V N 1.357 121.295 119.914 0.040 0.000 2.925 138 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 138 V C -1.194 174.942 176.094 0.070 0.000 1.104 138 V CA -1.049 61.292 62.300 0.068 0.000 0.954 138 V CB 1.449 33.373 31.823 0.169 0.000 1.022 138 V HN 0.744 nan 8.190 nan 0.000 0.427 139 L N 4.854 126.102 121.223 0.042 0.000 2.307 139 L HA 0.755 5.095 4.340 -0.000 0.000 0.282 139 L C -0.095 176.792 176.870 0.028 0.000 1.051 139 L CA -0.515 54.341 54.840 0.026 0.000 0.804 139 L CB 1.465 43.525 42.059 0.002 0.000 1.197 139 L HN 0.873 nan 8.230 nan 0.000 0.431 140 I N -1.069 119.513 120.570 0.020 0.000 3.354 140 I HA 0.593 4.763 4.170 -0.000 0.000 0.316 140 I C -0.562 175.551 176.117 -0.006 0.000 1.182 140 I CA -1.404 59.903 61.300 0.013 0.000 0.942 140 I CB 1.667 39.681 38.000 0.024 0.000 1.299 140 I HN 0.307 nan 8.210 nan 0.000 0.473 141 R N 2.046 122.540 120.500 -0.011 0.000 2.522 141 R HA 0.041 4.381 4.340 -0.000 0.000 0.284 141 R C 1.044 177.333 176.300 -0.019 0.000 1.032 141 R CA 0.332 56.419 56.100 -0.020 0.000 1.049 141 R CB -0.162 30.127 30.300 -0.019 0.000 0.956 141 R HN 0.861 nan 8.270 nan 0.000 0.422 142 E N 1.797 121.981 120.200 -0.027 0.000 2.147 142 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 142 E C 0.125 176.713 176.600 -0.020 0.000 1.005 142 E CA 1.786 58.172 56.400 -0.024 0.000 0.810 142 E CB 0.219 29.900 29.700 -0.031 0.000 0.736 142 E HN 0.511 nan 8.360 nan 0.000 0.460 143 D N 0.348 120.735 120.400 -0.021 0.000 2.348 143 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 143 D C 0.682 176.970 176.300 -0.019 0.000 0.970 143 D CA 0.608 54.596 54.000 -0.020 0.000 0.889 143 D CB -0.052 40.736 40.800 -0.019 0.000 0.912 143 D HN 0.219 nan 8.370 nan 0.000 0.524 144 D N -0.180 120.210 120.400 -0.017 0.000 2.339 144 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 144 D C 1.906 178.196 176.300 -0.018 0.000 1.050 144 D CA -0.157 53.833 54.000 -0.017 0.000 0.856 144 D CB 0.489 41.282 40.800 -0.013 0.000 0.922 144 D HN 0.114 nan 8.370 nan 0.000 0.518 145 L N 1.219 122.433 121.223 -0.015 0.000 1.976 145 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 145 L C 1.889 178.746 176.870 -0.023 0.000 1.071 145 L CA 1.879 56.712 54.840 -0.011 0.000 0.746 145 L CB -0.541 41.513 42.059 -0.008 0.000 0.890 145 L HN -0.109 nan 8.230 nan 0.000 0.432 146 D N -1.028 119.353 120.400 -0.032 0.000 2.116 146 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 146 D C 2.108 178.373 176.300 -0.058 0.000 0.998 146 D CA 1.552 55.522 54.000 -0.050 0.000 0.836 146 D CB -0.049 40.722 40.800 -0.048 0.000 0.951 146 D HN 0.410 nan 8.370 nan 0.000 0.449 147 A N 0.414 123.207 122.820 -0.046 0.000 1.908 147 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 147 A C 2.386 179.938 177.584 -0.053 0.000 1.181 147 A CA 2.379 54.387 52.037 -0.048 0.000 0.627 147 A CB -1.182 17.795 19.000 -0.039 0.000 0.818 147 A HN 0.353 nan 8.150 nan 0.000 0.445 148 A N -0.141 122.651 122.820 -0.048 0.000 1.883 148 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 148 A C 2.545 180.096 177.584 -0.054 0.000 1.186 148 A CA 2.363 54.364 52.037 -0.061 0.000 0.624 148 A CB -1.129 17.848 19.000 -0.039 0.000 0.822 148 A HN 1.091 nan 8.150 nan 0.000 0.444 149 A N -0.474 122.329 122.820 -0.029 0.000 1.858 149 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 149 A C 2.255 179.827 177.584 -0.019 0.000 1.190 149 A CA 1.600 53.642 52.037 0.008 0.000 0.617 149 A CB -0.547 18.423 19.000 -0.050 0.000 0.827 149 A HN 0.523 nan 8.150 nan 0.000 0.443 150 R N -0.680 119.751 120.500 -0.115 0.000 2.103 150 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 150 R C 2.463 178.754 176.300 -0.016 0.000 1.142 150 R CA 1.351 57.388 56.100 -0.104 0.000 0.960 150 R CB -0.480 29.763 30.300 -0.096 0.000 0.858 150 R HN 0.544 nan 8.270 nan 0.000 0.439 151 A N 0.879 123.677 122.820 -0.037 0.000 1.902 151 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 151 A C 2.151 179.706 177.584 -0.049 0.000 1.181 151 A CA 1.161 53.163 52.037 -0.057 0.000 0.623 151 A CB -0.432 18.513 19.000 -0.091 0.000 0.818 151 A HN 0.191 nan 8.150 nan 0.000 0.443 152 L N -1.680 119.539 121.223 -0.007 0.000 2.109 152 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 152 L C 2.585 179.566 176.870 0.185 0.000 1.086 152 L CA 1.163 56.049 54.840 0.077 0.000 0.760 152 L CB -0.746 41.347 42.059 0.056 0.000 0.910 152 L HN 0.498 nan 8.230 nan 0.000 0.437 153 H N -0.579 118.510 119.070 0.032 0.000 2.352 153 H HA -0.218 4.338 4.556 -0.000 0.000 0.299 153 H C 2.208 177.544 175.328 0.014 0.000 1.097 153 H CA 1.790 57.861 56.048 0.038 0.000 1.311 153 H CB 0.307 30.077 29.762 0.014 0.000 1.377 153 H HN 0.286 nan 8.280 nan 0.000 0.504 154 E N 1.212 121.472 120.200 0.099 0.000 2.072 154 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 154 E C 2.297 178.853 176.600 -0.072 0.000 0.985 154 E CA 1.253 57.657 56.400 0.007 0.000 0.801 154 E CB -0.063 29.624 29.700 -0.021 0.000 0.750 154 E HN 0.222 nan 8.360 nan 0.000 0.452 155 Q N -0.849 118.856 119.800 -0.158 0.000 2.167 155 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 155 Q C 1.028 176.692 176.000 -0.560 0.000 0.970 155 Q CA 1.607 57.159 55.803 -0.417 0.000 0.855 155 Q CB -0.168 28.192 28.738 -0.630 0.000 0.911 155 Q HN 0.440 nan 8.270 nan 0.000 0.438 156 F N -0.496 119.432 119.950 -0.036 0.000 2.706 156 F HA 0.264 4.791 4.527 -0.000 0.000 0.313 156 F C 0.238 176.010 175.800 -0.046 0.000 1.096 156 F CA -0.372 57.603 58.000 -0.042 0.000 1.219 156 F CB 0.705 39.676 39.000 -0.048 0.000 1.051 156 F HN -0.115 nan 8.300 nan 0.000 0.568 157 Q N -0.025 119.824 119.800 0.082 0.000 2.494 157 Q HA -0.222 4.118 4.340 -0.000 0.000 0.272 157 Q C -0.317 175.691 176.000 0.012 0.000 1.145 157 Q CA 1.155 56.984 55.803 0.043 0.000 0.943 157 Q CB -2.534 26.226 28.738 0.036 0.000 1.338 157 Q HN 0.492 nan 8.270 nan 0.000 0.492 158 L N 0.000 121.202 121.223 -0.035 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 158 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502