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 1kxz_1_B DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.088 176.117 -0.049 0.000 1.063 2 I CA 0.000 61.181 61.300 -0.198 0.000 1.566 2 I CB 0.000 37.650 38.000 -0.583 0.000 1.214 3 P HA 0.283 nan 4.420 nan 0.000 0.274 3 P C -0.061 177.329 177.300 0.151 0.000 1.237 3 P CA -0.105 63.028 63.100 0.055 0.000 0.793 3 P CB 1.012 32.726 31.700 0.023 0.000 0.977 4 D N 0.326 120.851 120.400 0.209 0.000 2.190 4 D HA -0.201 4.443 4.640 0.007 0.000 0.200 4 D C 1.110 177.561 176.300 0.252 0.000 0.992 4 D CA 1.692 55.868 54.000 0.294 0.000 0.854 4 D CB -0.404 40.477 40.800 0.136 0.000 0.936 4 D HN 0.484 nan 8.370 nan 0.000 0.462 5 D N 0.384 120.860 120.400 0.127 0.000 2.144 5 D HA -0.112 4.532 4.640 0.007 0.000 0.199 5 D C 1.149 177.485 176.300 0.060 0.000 0.984 5 D CA 0.830 54.879 54.000 0.081 0.000 0.834 5 D CB -0.083 40.743 40.800 0.044 0.000 0.955 5 D HN 0.344 nan 8.370 nan 0.000 0.465 6 E N -0.637 119.564 120.200 0.002 0.000 2.463 6 E HA 0.059 4.413 4.350 0.007 0.000 0.191 6 E C -0.391 176.142 176.600 -0.112 0.000 1.083 6 E CA -0.141 56.226 56.400 -0.055 0.000 0.872 6 E CB 0.098 29.753 29.700 -0.075 0.000 0.966 6 E HN 0.291 nan 8.360 nan 0.000 0.491 7 F N 0.622 120.625 119.950 0.089 0.000 2.421 7 F HA 0.329 4.860 4.527 0.006 0.000 0.337 7 F C 0.520 176.357 175.800 0.061 0.000 1.105 7 F CA -0.919 57.135 58.000 0.090 0.000 1.049 7 F CB 1.077 40.102 39.000 0.041 0.000 1.139 7 F HN -0.159 nan 8.300 nan 0.000 0.479 8 I N 4.741 125.465 120.570 0.257 0.000 2.347 8 I HA 0.090 4.264 4.170 0.007 0.000 0.294 8 I C -0.115 176.087 176.117 0.143 0.000 1.090 8 I CA -0.261 61.126 61.300 0.146 0.000 1.314 8 I CB 0.302 38.361 38.000 0.098 0.000 1.423 8 I HN 0.517 nan 8.210 nan 0.000 0.503 9 K N 4.738 125.202 120.400 0.106 0.000 2.155 9 K HA 0.373 4.697 4.320 0.007 0.000 0.237 9 K C -0.083 176.545 176.600 0.047 0.000 1.040 9 K CA -0.585 55.744 56.287 0.070 0.000 0.912 9 K CB 0.394 32.926 32.500 0.054 0.000 1.137 9 K HN 0.412 nan 8.250 nan 0.000 0.498 10 N N 0.356 119.074 118.700 0.030 0.000 2.503 10 N HA 0.214 4.957 4.740 0.007 0.000 0.287 10 N C -2.412 173.106 175.510 0.014 0.000 1.096 10 N CA -1.869 51.195 53.050 0.022 0.000 0.936 10 N CB 1.471 39.970 38.487 0.021 0.000 1.570 10 N HN 0.179 nan 8.380 nan 0.000 0.504 11 P HA -0.185 nan 4.420 nan 0.000 0.218 11 P C 0.770 178.073 177.300 0.006 0.000 1.150 11 P CA 1.468 64.573 63.100 0.009 0.000 0.841 11 P CB 0.226 31.932 31.700 0.009 0.000 0.784 12 S N -2.041 113.662 115.700 0.006 0.000 2.575 12 S HA 0.137 4.611 4.470 0.007 0.000 0.215 12 S C 0.685 175.286 174.600 0.001 0.000 0.966 12 S CA -0.345 57.857 58.200 0.003 0.000 0.911 12 S CB -0.397 62.806 63.200 0.005 0.000 0.780 12 S HN -0.084 nan 8.310 nan 0.000 0.514 13 V N 4.894 124.808 119.914 0.000 0.000 2.334 13 V HA 0.445 4.569 4.120 0.007 0.000 0.281 13 V C -2.232 173.853 176.094 -0.015 0.000 1.016 13 V CA -2.131 60.165 62.300 -0.006 0.000 0.832 13 V CB 1.250 33.071 31.823 -0.003 0.000 0.999 13 V HN 0.296 nan 8.190 nan 0.000 0.439 14 P HA 0.450 nan 4.420 nan 0.000 0.269 14 P C 0.232 177.500 177.300 -0.053 0.000 1.215 14 P CA 0.718 63.801 63.100 -0.029 0.000 0.780 14 P CB 1.285 32.970 31.700 -0.026 0.000 0.898 15 G N 1.703 110.465 108.800 -0.064 0.000 2.371 15 G HA2 0.064 4.028 3.960 0.007 0.000 0.663 15 G HA3 0.064 4.028 3.960 0.007 0.000 0.663 15 G C -3.324 171.510 174.900 -0.110 0.000 1.311 15 G CA -0.846 44.185 45.100 -0.114 0.000 0.985 15 G HN 0.524 nan 8.290 nan 0.000 0.566 16 P HA 0.450 nan 4.420 nan 0.000 0.276 16 P C 0.378 177.546 177.300 -0.220 0.000 1.261 16 P CA -0.150 62.734 63.100 -0.361 0.000 0.800 16 P CB 0.275 31.514 31.700 -0.770 0.000 1.066 17 T N -0.738 113.679 114.554 -0.228 0.000 2.901 17 T HA 0.438 4.792 4.350 0.007 0.000 0.301 17 T C 0.805 175.447 174.700 -0.095 0.000 1.012 17 T CA -0.537 61.486 62.100 -0.128 0.000 1.135 17 T CB 0.079 68.880 68.868 -0.111 0.000 0.936 17 T HN 0.588 nan 8.240 nan 0.000 0.539 21 V N 1.391 121.295 119.914 -0.017 0.000 2.346 21 V HA -0.108 4.015 4.120 0.007 0.000 0.244 21 V C 2.056 178.131 176.094 -0.031 0.000 1.037 21 V CA 1.981 64.266 62.300 -0.025 0.000 1.029 21 V CB -0.374 31.433 31.823 -0.025 0.000 0.663 21 V HN 0.146 nan 8.190 nan 0.000 0.454 22 R N -0.801 119.682 120.500 -0.028 0.000 2.127 22 R HA -0.210 4.134 4.340 0.007 0.000 0.238 22 R C 2.400 178.685 176.300 -0.025 0.000 1.134 22 R CA 1.674 57.757 56.100 -0.028 0.000 0.975 22 R CB -0.953 29.337 30.300 -0.017 0.000 0.865 22 R HN 0.545 nan 8.270 nan 0.000 0.447 23 C N 0.731 120.019 119.300 -0.020 0.000 2.413 23 C HA -0.126 4.338 4.460 0.007 0.000 0.277 23 C C 2.555 177.522 174.990 -0.039 0.000 1.228 23 C CA 0.806 59.811 59.018 -0.023 0.000 1.731 23 C CB -0.952 26.778 27.740 -0.017 0.000 2.042 23 C HN 0.463 nan 8.230 nan 0.000 0.468 24 L N 0.969 122.163 121.223 -0.047 0.000 2.046 24 L HA 0.135 4.479 4.340 0.007 0.000 0.208 24 L C 1.336 178.146 176.870 -0.100 0.000 1.077 24 L CA 1.515 56.311 54.840 -0.074 0.000 0.747 24 L CB -0.854 41.163 42.059 -0.070 0.000 0.896 24 L HN 0.339 nan 8.230 nan 0.000 0.432 28 L N 2.411 123.538 121.223 -0.160 0.000 2.072 28 L HA 0.148 4.492 4.340 0.007 0.000 0.205 28 L C 3.059 179.853 176.870 -0.126 0.000 1.079 28 L CA 1.930 56.634 54.840 -0.226 0.000 0.752 28 L CB -0.558 41.261 42.059 -0.400 0.000 0.906 28 L HN 0.581 nan 8.230 nan 0.000 0.436 29 A N 0.161 122.927 122.820 -0.090 0.000 1.969 29 A HA -0.180 4.144 4.320 0.007 0.000 0.218 29 A C 0.989 178.553 177.584 -0.032 0.000 1.169 29 A CA 0.924 52.932 52.037 -0.048 0.000 0.635 29 A CB -0.485 18.493 19.000 -0.037 0.000 0.810 29 A HN 0.657 nan 8.150 nan 0.000 0.445 30 E N -1.494 118.684 120.200 -0.038 0.000 2.197 30 E HA -0.179 4.175 4.350 0.007 0.000 0.184 30 E C -2.287 174.305 176.600 -0.012 0.000 1.439 30 E CA 0.307 56.692 56.400 -0.024 0.000 0.688 30 E CB -2.434 27.253 29.700 -0.021 0.000 1.090 30 E HN 0.438 nan 8.360 nan 0.000 0.341 31 P HA 0.173 nan 4.420 nan 0.000 0.266 31 P C 0.318 177.617 177.300 -0.001 0.000 1.193 31 P CA 0.755 63.852 63.100 -0.004 0.000 0.770 31 P CB 0.891 32.587 31.700 -0.006 0.000 0.836 32 G N 1.023 109.825 108.800 0.003 0.000 2.524 32 G HA2 0.297 4.260 3.960 0.007 0.000 0.310 32 G HA3 0.297 4.260 3.960 0.007 0.000 0.310 32 G C 0.184 175.087 174.900 0.005 0.000 1.279 32 G CA -0.715 44.388 45.100 0.004 0.000 0.974 32 G HN 0.237 nan 8.290 nan 0.000 0.484 33 K N 0.487 120.889 120.400 0.004 0.000 2.442 33 K HA -0.043 4.281 4.320 0.007 0.000 0.199 33 K C 1.324 177.927 176.600 0.006 0.000 1.044 33 K CA 0.855 57.144 56.287 0.003 0.000 0.941 33 K CB 0.227 32.727 32.500 0.001 0.000 0.759 33 K HN 0.325 nan 8.250 nan 0.000 0.472 34 N N 0.646 119.352 118.700 0.010 0.000 2.236 34 N HA -0.000 4.744 4.740 0.007 0.000 0.196 34 N C -0.689 174.834 175.510 0.022 0.000 1.114 34 N CA 0.250 53.309 53.050 0.015 0.000 0.859 34 N CB 0.506 39.001 38.487 0.014 0.000 0.982 34 N HN 0.101 nan 8.380 nan 0.000 0.493 35 D N 0.599 121.011 120.400 0.021 0.000 2.302 35 D HA 0.158 4.802 4.640 0.007 0.000 0.248 35 D C 0.055 176.379 176.300 0.040 0.000 1.094 35 D CA -0.007 54.011 54.000 0.029 0.000 0.897 35 D CB 2.212 43.026 40.800 0.023 0.000 1.200 35 D HN -0.250 nan 8.370 nan 0.000 0.429 36 V N 1.619 121.570 119.914 0.061 0.000 2.394 36 V HA 0.655 4.779 4.120 0.007 0.000 0.282 36 V C 0.283 176.439 176.094 0.103 0.000 1.031 36 V CA -0.527 61.835 62.300 0.103 0.000 0.881 36 V CB 1.263 33.171 31.823 0.142 0.000 0.982 36 V HN 0.687 nan 8.190 nan 0.000 0.451 37 A N 4.349 127.239 122.820 0.116 0.000 2.423 37 A HA 0.925 5.249 4.320 0.007 0.000 0.304 37 A C -1.082 176.596 177.584 0.157 0.000 1.104 37 A CA -0.697 51.398 52.037 0.097 0.000 0.757 37 A CB 2.204 21.234 19.000 0.050 0.000 1.313 37 A HN 0.934 nan 8.150 nan 0.000 0.423 38 V N 0.873 120.855 119.914 0.113 0.000 2.709 38 V HA 0.636 4.760 4.120 0.007 0.000 0.308 38 V C -1.827 174.307 176.094 0.067 0.000 1.062 38 V CA -0.488 61.889 62.300 0.128 0.000 0.901 38 V CB 1.956 33.833 31.823 0.091 0.000 1.003 38 V HN 0.958 nan 8.190 nan 0.000 0.425 39 D N 5.104 125.541 120.400 0.063 0.000 2.464 39 D HA 0.374 5.018 4.640 0.007 0.000 0.243 39 D C -0.615 175.701 176.300 0.026 0.000 1.104 39 D CA -0.103 53.915 54.000 0.030 0.000 0.883 39 D CB 1.519 42.330 40.800 0.018 0.000 1.050 39 D HN 0.362 nan 8.370 nan 0.000 0.524 40 V N 3.174 123.097 119.914 0.016 0.000 2.455 40 V HA 0.545 4.669 4.120 0.007 0.000 0.273 40 V C 1.314 177.409 176.094 0.002 0.000 1.045 40 V CA 0.145 62.451 62.300 0.011 0.000 0.976 40 V CB 0.832 32.658 31.823 0.005 0.000 0.993 40 V HN 0.860 nan 8.190 nan 0.000 0.475 41 G N 3.739 112.541 108.800 0.003 0.000 2.417 41 G HA2 -0.224 3.740 3.960 0.007 0.000 0.291 41 G HA3 -0.224 3.740 3.960 0.007 0.000 0.291 41 G C 0.596 175.489 174.900 -0.012 0.000 1.094 41 G CA 0.020 45.117 45.100 -0.004 0.000 1.146 41 G HN 1.432 nan 8.290 nan 0.000 0.519 42 C N -0.006 119.290 119.300 -0.007 0.000 2.466 42 C HA 0.473 4.937 4.460 0.007 0.000 0.283 42 C C 2.719 177.687 174.990 -0.037 0.000 1.472 42 C CA 0.370 59.378 59.018 -0.017 0.000 1.765 42 C CB -1.405 26.334 27.740 -0.001 0.000 1.724 42 C HN 2.443 nan 8.230 nan 0.000 0.560 43 G N 1.698 110.478 108.800 -0.033 0.000 2.661 43 G HA2 -0.382 3.582 3.960 0.007 0.000 0.327 43 G HA3 -0.382 3.582 3.960 0.007 0.000 0.327 43 G C 0.883 175.752 174.900 -0.051 0.000 1.320 43 G CA 1.521 46.594 45.100 -0.046 0.000 0.997 43 G HN 0.573 nan 8.290 nan 0.000 0.543 44 T N 1.415 115.913 114.554 -0.093 0.000 3.051 44 T HA 0.313 4.667 4.350 0.007 0.000 0.269 44 T C 2.091 176.744 174.700 -0.078 0.000 1.127 44 T CA 2.165 64.212 62.100 -0.090 0.000 1.107 44 T CB -0.392 68.380 68.868 -0.160 0.000 0.898 44 T HN 2.398 nan 8.240 nan 0.000 0.517 45 G N 0.166 108.902 108.800 -0.107 0.000 2.163 45 G HA2 -0.165 3.799 3.960 0.007 0.000 0.213 45 G HA3 -0.165 3.799 3.960 0.007 0.000 0.213 45 G C 1.040 175.893 174.900 -0.077 0.000 0.991 45 G CA 0.128 45.208 45.100 -0.034 0.000 0.653 45 G HN 0.612 nan 8.290 nan 0.000 0.518 46 G N 0.573 109.168 108.800 -0.341 0.000 2.586 46 G HA2 -0.151 3.813 3.960 0.007 0.000 0.218 46 G HA3 -0.151 3.813 3.960 0.007 0.000 0.218 46 G C 1.820 176.671 174.900 -0.081 0.000 1.216 46 G CA 2.599 47.461 45.100 -0.396 0.000 0.786 46 G HN 1.074 nan 8.290 nan 0.000 0.583 47 V N 0.847 120.713 119.914 -0.081 0.000 2.427 47 V HA -0.162 3.962 4.120 0.007 0.000 0.248 47 V C 3.156 179.247 176.094 -0.005 0.000 1.051 47 V CA 2.304 64.584 62.300 -0.033 0.000 1.048 47 V CB -0.977 30.823 31.823 -0.038 0.000 0.666 47 V HN 0.430 nan 8.190 nan 0.000 0.456 48 T N 0.545 115.098 114.554 -0.001 0.000 2.684 48 T HA -0.144 4.210 4.350 0.007 0.000 0.267 48 T C 1.952 176.670 174.700 0.030 0.000 1.036 48 T CA 1.269 63.378 62.100 0.014 0.000 1.148 48 T CB -0.263 68.616 68.868 0.019 0.000 0.863 48 T HN 0.136 nan 8.240 nan 0.000 0.436 49 L N 1.289 122.550 121.223 0.064 0.000 1.971 49 L HA -0.120 4.224 4.340 0.007 0.000 0.215 49 L C 2.737 179.629 176.870 0.035 0.000 1.072 49 L CA 1.932 56.818 54.840 0.076 0.000 0.758 49 L CB -1.127 41.027 42.059 0.158 0.000 0.889 49 L HN 0.273 nan 8.230 nan 0.000 0.433 50 E N -0.124 120.099 120.200 0.037 0.000 2.085 50 E HA -0.210 4.144 4.350 0.007 0.000 0.194 50 E C 2.356 178.958 176.600 0.003 0.000 0.994 50 E CA 0.979 57.387 56.400 0.014 0.000 0.801 50 E CB -0.345 29.363 29.700 0.014 0.000 0.743 50 E HN 0.473 nan 8.360 nan 0.000 0.453 51 L N 0.234 121.459 121.223 0.004 0.000 2.072 51 L HA -0.089 4.255 4.340 0.007 0.000 0.205 51 L C 2.510 179.378 176.870 -0.004 0.000 1.079 51 L CA 0.861 55.700 54.840 -0.001 0.000 0.752 51 L CB -0.515 41.544 42.059 0.000 0.000 0.906 51 L HN 0.060 nan 8.230 nan 0.000 0.436 52 A N 0.510 123.328 122.820 -0.002 0.000 1.903 52 A HA -0.237 4.087 4.320 0.007 0.000 0.219 52 A C 2.248 179.828 177.584 -0.007 0.000 1.191 52 A CA 2.084 54.116 52.037 -0.008 0.000 0.638 52 A CB -1.396 17.606 19.000 0.002 0.000 0.823 52 A HN 0.465 nan 8.150 nan 0.000 0.451 53 G N -1.716 107.083 108.800 -0.003 0.000 2.776 53 G HA2 0.030 3.994 3.960 0.007 0.000 0.209 53 G HA3 0.030 3.994 3.960 0.007 0.000 0.209 53 G C 1.425 176.322 174.900 -0.006 0.000 1.145 53 G CA 0.689 45.786 45.100 -0.004 0.000 0.791 53 G HN 0.621 nan 8.290 nan 0.000 0.530 54 R N -0.981 119.516 120.500 -0.006 0.000 2.517 54 R HA 0.245 4.589 4.340 0.007 0.000 0.265 54 R C 0.176 176.474 176.300 -0.004 0.000 0.921 54 R CA 0.126 56.223 56.100 -0.006 0.000 1.054 54 R CB 0.961 31.257 30.300 -0.007 0.000 1.340 54 R HN 0.300 nan 8.270 nan 0.000 0.551 55 V N -1.911 118.000 119.914 -0.005 0.000 3.103 55 V HA 0.442 4.566 4.120 0.007 0.000 0.318 55 V C 1.040 177.130 176.094 -0.008 0.000 1.114 55 V CA -1.063 61.236 62.300 -0.002 0.000 1.020 55 V CB 2.375 34.200 31.823 0.003 0.000 1.085 55 V HN -0.058 nan 8.190 nan 0.000 0.446 56 R N 0.336 120.835 120.500 -0.002 0.000 2.082 56 R HA 0.083 4.426 4.340 0.007 0.000 0.228 56 R C 0.926 177.208 176.300 -0.029 0.000 1.140 56 R CA 1.472 57.568 56.100 -0.007 0.000 0.920 56 R CB 0.039 30.344 30.300 0.008 0.000 0.828 56 R HN 0.790 nan 8.270 nan 0.000 0.430 57 R N -0.798 119.684 120.500 -0.030 0.000 2.750 57 R HA 0.444 4.788 4.340 0.007 0.000 0.281 57 R C -1.880 174.346 176.300 -0.123 0.000 0.972 57 R CA -0.703 55.328 56.100 -0.116 0.000 0.912 57 R CB 2.329 32.545 30.300 -0.141 0.000 1.187 57 R HN 0.034 nan 8.270 nan 0.000 0.464 58 V N 4.404 124.173 119.914 -0.241 0.000 2.525 58 V HA 0.414 4.538 4.120 0.007 0.000 0.299 58 V C -1.289 174.648 176.094 -0.262 0.000 1.034 58 V CA -0.770 61.445 62.300 -0.143 0.000 0.863 58 V CB 1.535 33.317 31.823 -0.067 0.000 0.999 58 V HN 0.652 nan 8.190 nan 0.000 0.423 59 Y N 2.940 123.243 120.300 0.006 0.000 2.385 59 Y HA 0.680 5.233 4.550 0.006 0.000 0.341 59 Y C 0.645 176.548 175.900 0.004 0.000 0.965 59 Y CA -0.406 57.698 58.100 0.006 0.000 1.180 59 Y CB 1.599 40.062 38.460 0.005 0.000 1.139 59 Y HN 0.723 nan 8.280 nan 0.000 0.502 60 A N 5.854 128.735 122.820 0.101 0.000 2.260 60 A HA 0.745 5.069 4.320 0.007 0.000 0.308 60 A C -0.536 177.090 177.584 0.070 0.000 1.254 60 A CA -0.472 51.604 52.037 0.066 0.000 0.874 60 A CB 0.023 19.042 19.000 0.032 0.000 1.153 60 A HN 0.796 nan 8.150 nan 0.000 0.527 61 I N 1.689 122.293 120.570 0.057 0.000 2.693 61 I HA 0.558 4.732 4.170 0.007 0.000 0.303 61 I C -0.793 175.339 176.117 0.026 0.000 1.025 61 I CA -0.538 60.788 61.300 0.044 0.000 1.086 61 I CB 2.322 40.346 38.000 0.040 0.000 1.268 61 I HN 0.579 nan 8.210 nan 0.000 0.440 62 D N 2.769 123.181 120.400 0.021 0.000 2.746 62 D HA 0.195 4.839 4.640 0.007 0.000 0.211 62 D C 0.254 176.561 176.300 0.012 0.000 1.242 62 D CA -0.537 53.471 54.000 0.012 0.000 0.790 62 D CB 1.748 42.554 40.800 0.009 0.000 1.744 62 D HN 0.436 nan 8.370 nan 0.000 0.520 63 R N 1.087 121.592 120.500 0.008 0.000 2.080 63 R HA -0.124 4.220 4.340 0.007 0.000 0.236 63 R C 0.921 177.226 176.300 0.008 0.000 1.137 63 R CA 0.776 56.881 56.100 0.008 0.000 0.943 63 R CB -0.322 29.981 30.300 0.006 0.000 0.846 63 R HN 0.287 nan 8.270 nan 0.000 0.431 64 N N 1.431 120.134 118.700 0.006 0.000 2.434 64 N HA -0.021 4.723 4.740 0.007 0.000 0.268 64 N C -2.032 173.483 175.510 0.008 0.000 1.256 64 N CA -1.351 51.702 53.050 0.006 0.000 0.914 64 N CB 1.199 39.688 38.487 0.004 0.000 1.088 64 N HN -0.148 nan 8.380 nan 0.000 0.478 65 P HA -0.099 nan 4.420 nan 0.000 0.217 65 P C 0.749 178.056 177.300 0.012 0.000 1.150 65 P CA 1.060 64.167 63.100 0.011 0.000 0.832 65 P CB 0.322 32.028 31.700 0.010 0.000 0.787 66 E N -0.120 120.086 120.200 0.010 0.000 2.110 66 E HA -0.158 4.196 4.350 0.007 0.000 0.193 66 E C 2.041 178.649 176.600 0.013 0.000 0.988 66 E CA 1.492 57.898 56.400 0.012 0.000 0.804 66 E CB -1.028 28.677 29.700 0.010 0.000 0.745 66 E HN 0.207 nan 8.360 nan 0.000 0.458 67 A N 1.234 124.060 122.820 0.010 0.000 1.873 67 A HA -0.142 4.181 4.320 0.007 0.000 0.215 67 A C 2.242 179.834 177.584 0.014 0.000 1.186 67 A CA 1.091 53.133 52.037 0.008 0.000 0.616 67 A CB -0.495 18.506 19.000 0.002 0.000 0.823 67 A HN 0.127 nan 8.150 nan 0.000 0.442 68 I N -0.366 120.214 120.570 0.016 0.000 2.361 68 I HA -0.151 4.023 4.170 0.007 0.000 0.251 68 I C 2.738 178.869 176.117 0.023 0.000 1.133 68 I CA 1.584 62.896 61.300 0.020 0.000 1.413 68 I CB -0.345 37.667 38.000 0.020 0.000 1.073 68 I HN 0.346 nan 8.210 nan 0.000 0.424 69 S N -0.624 115.089 115.700 0.021 0.000 2.345 69 S HA -0.189 4.285 4.470 0.007 0.000 0.220 69 S C 2.160 176.779 174.600 0.030 0.000 1.031 69 S CA 2.231 60.444 58.200 0.022 0.000 0.996 69 S CB -0.399 62.812 63.200 0.019 0.000 0.882 69 S HN 0.488 nan 8.310 nan 0.000 0.445 70 T N 1.240 115.813 114.554 0.033 0.000 2.746 70 T HA -0.063 4.291 4.350 0.007 0.000 0.267 70 T C 1.916 176.657 174.700 0.068 0.000 1.039 70 T CA 1.828 63.958 62.100 0.049 0.000 1.142 70 T CB -0.865 68.029 68.868 0.043 0.000 0.866 70 T HN 0.483 nan 8.240 nan 0.000 0.444 71 T N 1.398 115.984 114.554 0.054 0.000 2.788 71 T HA -0.050 4.304 4.350 0.007 0.000 0.268 71 T C 1.089 175.833 174.700 0.073 0.000 1.044 71 T CA 0.938 63.079 62.100 0.068 0.000 1.139 71 T CB -0.206 68.686 68.868 0.041 0.000 0.867 71 T HN 0.467 nan 8.240 nan 0.000 0.454 75 L N 2.162 123.474 121.223 0.149 0.000 2.017 75 L HA -0.095 4.249 4.340 0.007 0.000 0.208 75 L C 2.324 179.239 176.870 0.075 0.000 1.073 75 L CA 1.646 56.555 54.840 0.116 0.000 0.745 75 L CB -0.269 41.831 42.059 0.068 0.000 0.894 75 L HN 0.170 nan 8.230 nan 0.000 0.432 76 Q N -0.686 119.135 119.800 0.035 0.000 2.084 76 Q HA -0.169 4.175 4.340 0.007 0.000 0.202 76 Q C 2.329 178.292 176.000 -0.062 0.000 0.978 76 Q CA 1.062 56.861 55.803 -0.007 0.000 0.844 76 Q CB -0.086 28.646 28.738 -0.010 0.000 0.898 76 Q HN 0.300 nan 8.270 nan 0.000 0.426 77 R N 0.286 120.711 120.500 -0.125 0.000 2.139 77 R HA -0.108 4.236 4.340 0.007 0.000 0.243 77 R C 1.147 177.154 176.300 -0.489 0.000 1.145 77 R CA 1.279 57.180 56.100 -0.332 0.000 0.976 77 R CB -0.529 29.456 30.300 -0.525 0.000 0.866 77 R HN 0.508 nan 8.270 nan 0.000 0.449 78 H N -0.988 118.051 119.070 -0.052 0.000 2.505 78 H HA 0.217 4.778 4.556 0.007 0.000 0.286 78 H C 0.748 176.055 175.328 -0.035 0.000 1.072 78 H CA 0.342 56.355 56.048 -0.058 0.000 1.141 78 H CB 0.372 30.085 29.762 -0.082 0.000 1.550 78 H HN 0.313 nan 8.280 nan 0.000 0.547 79 G N 1.717 110.527 108.800 0.017 0.000 2.321 79 G HA2 -0.297 3.666 3.960 0.007 0.000 0.287 79 G HA3 -0.297 3.666 3.960 0.007 0.000 0.287 79 G C 0.178 175.093 174.900 0.024 0.000 1.018 79 G CA 0.596 45.702 45.100 0.011 0.000 0.855 79 G HN 0.308 nan 8.290 nan 0.000 0.507 80 L N -2.270 118.978 121.223 0.042 0.000 2.421 80 L HA 0.820 5.164 4.340 0.007 0.000 0.267 80 L C 1.787 178.669 176.870 0.020 0.000 1.036 80 L CA -0.129 54.729 54.840 0.030 0.000 0.829 80 L CB 1.431 43.517 42.059 0.043 0.000 1.437 80 L HN 0.758 nan 8.230 nan 0.000 0.488 81 G N -0.722 108.082 108.800 0.006 0.000 2.238 81 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 81 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 81 G C 0.466 175.354 174.900 -0.020 0.000 0.996 81 G CA 0.381 45.478 45.100 -0.004 0.000 0.632 81 G HN 0.686 nan 8.290 nan 0.000 0.503 82 D N 1.147 121.536 120.400 -0.018 0.000 2.144 82 D HA -0.042 4.602 4.640 0.007 0.000 0.199 82 D C 1.961 178.236 176.300 -0.041 0.000 0.984 82 D CA 1.538 55.524 54.000 -0.024 0.000 0.834 82 D CB -0.019 40.770 40.800 -0.017 0.000 0.955 82 D HN 0.598 nan 8.370 nan 0.000 0.465 83 N N 0.305 118.975 118.700 -0.050 0.000 2.320 83 N HA 0.014 4.758 4.740 0.007 0.000 0.237 83 N C -1.036 174.398 175.510 -0.126 0.000 1.129 83 N CA -0.023 52.978 53.050 -0.081 0.000 0.854 83 N CB 0.430 38.879 38.487 -0.064 0.000 1.083 83 N HN -0.057 nan 8.380 nan 0.000 0.504 84 V N 0.702 120.550 119.914 -0.111 0.000 2.443 84 V HA 0.305 4.428 4.120 0.007 0.000 0.293 84 V C -0.216 175.802 176.094 -0.127 0.000 1.021 84 V CA -0.615 61.609 62.300 -0.127 0.000 0.848 84 V CB 1.500 33.287 31.823 -0.059 0.000 0.998 84 V HN 0.117 nan 8.190 nan 0.000 0.424 85 T N 7.038 121.468 114.554 -0.207 0.000 2.794 85 T HA 0.498 4.852 4.350 0.007 0.000 0.304 85 T C 0.309 175.002 174.700 -0.013 0.000 0.973 85 T CA -0.085 61.945 62.100 -0.116 0.000 0.972 85 T CB 0.052 68.812 68.868 -0.179 0.000 0.952 85 T HN 0.319 nan 8.240 nan 0.000 0.509 89 G N 1.971 110.780 108.800 0.015 0.000 2.631 89 G HA2 -0.157 3.807 3.960 0.007 0.000 0.504 89 G HA3 -0.157 3.807 3.960 0.007 0.000 0.504 89 G C -0.717 174.189 174.900 0.010 0.000 1.306 89 G CA -0.247 44.861 45.100 0.012 0.000 0.897 89 G HN 0.623 nan 8.290 nan 0.000 0.520 90 D N 0.651 121.056 120.400 0.008 0.000 2.570 90 D HA 0.435 5.079 4.640 0.007 0.000 0.243 90 D C 1.643 177.946 176.300 0.005 0.000 1.171 90 D CA 1.553 55.556 54.000 0.006 0.000 0.879 90 D CB 0.800 41.603 40.800 0.004 0.000 1.143 90 D HN 1.187 nan 8.370 nan 0.000 0.511 91 A N 5.645 128.468 122.820 0.005 0.000 1.903 91 A HA -0.151 4.173 4.320 0.007 0.000 0.219 91 A C -0.415 177.169 177.584 -0.001 0.000 1.191 91 A CA 1.322 53.361 52.037 0.004 0.000 0.638 91 A CB -1.368 17.634 19.000 0.004 0.000 0.823 91 A HN 0.610 nan 8.150 nan 0.000 0.451 92 P HA -0.120 nan 4.420 nan 0.000 0.216 92 P C 1.207 178.502 177.300 -0.008 0.000 1.153 92 P CA 1.433 64.530 63.100 -0.005 0.000 0.848 92 P CB -0.072 31.628 31.700 -0.002 0.000 0.787 93 E N -0.242 119.955 120.200 -0.005 0.000 2.051 93 E HA -0.171 4.183 4.350 0.007 0.000 0.192 93 E C 2.132 178.726 176.600 -0.010 0.000 0.991 93 E CA 1.319 57.715 56.400 -0.006 0.000 0.799 93 E CB -0.686 29.014 29.700 -0.001 0.000 0.748 93 E HN 0.125 nan 8.360 nan 0.000 0.449 94 A N 1.412 124.228 122.820 -0.006 0.000 1.883 94 A HA -0.186 4.138 4.320 0.007 0.000 0.217 94 A C 2.234 179.799 177.584 -0.032 0.000 1.186 94 A CA 1.179 53.211 52.037 -0.008 0.000 0.624 94 A CB -0.788 18.217 19.000 0.007 0.000 0.822 94 A HN 0.155 nan 8.150 nan 0.000 0.444 95 L N -0.730 120.474 121.223 -0.033 0.000 2.127 95 L HA -0.275 4.069 4.340 0.007 0.000 0.211 95 L C 2.552 179.380 176.870 -0.070 0.000 1.089 95 L CA 1.242 56.050 54.840 -0.055 0.000 0.757 95 L CB -0.477 41.562 42.059 -0.034 0.000 0.899 95 L HN 0.530 nan 8.230 nan 0.000 0.434 96 C N -0.393 118.878 119.300 -0.048 0.000 2.432 96 C HA -0.114 4.350 4.460 0.007 0.000 0.280 96 C C 2.337 177.291 174.990 -0.060 0.000 1.353 96 C CA 0.481 59.471 59.018 -0.047 0.000 1.766 96 C CB -0.814 26.909 27.740 -0.028 0.000 1.924 96 C HN 0.417 nan 8.230 nan 0.000 0.509 97 K N 0.262 120.622 120.400 -0.065 0.000 2.487 97 K HA 0.224 4.548 4.320 0.007 0.000 0.192 97 K C 0.255 176.775 176.600 -0.133 0.000 1.027 97 K CA 0.427 56.673 56.287 -0.067 0.000 1.054 97 K CB 0.105 32.584 32.500 -0.036 0.000 0.824 97 K HN 0.520 nan 8.250 nan 0.000 0.510 98 I N 1.406 121.849 120.570 -0.212 0.000 2.577 98 I HA 0.224 4.398 4.170 0.007 0.000 0.305 98 I C -2.180 173.760 176.117 -0.295 0.000 0.986 98 I CA -2.800 58.244 61.300 -0.427 0.000 1.189 98 I CB 1.504 39.189 38.000 -0.525 0.000 1.355 98 I HN -0.196 nan 8.210 nan 0.000 0.476 99 P HA 0.137 nan 4.420 nan 0.000 0.289 99 P C -1.258 175.978 177.300 -0.106 0.000 1.299 99 P CA -0.460 62.562 63.100 -0.130 0.000 0.766 99 P CB 0.407 32.079 31.700 -0.047 0.000 1.226 100 D N -0.570 119.805 120.400 -0.041 0.000 2.382 100 D HA 0.221 4.864 4.640 0.007 0.000 0.240 100 D C 0.119 176.419 176.300 0.001 0.000 1.146 100 D CA 0.373 54.362 54.000 -0.019 0.000 0.897 100 D CB -0.012 40.789 40.800 0.001 0.000 1.197 100 D HN 0.159 nan 8.370 nan 0.000 0.432 101 I N -1.497 119.079 120.570 0.011 0.000 2.693 101 I HA 0.388 4.562 4.170 0.007 0.000 0.303 101 I C 0.550 176.691 176.117 0.040 0.000 1.025 101 I CA -0.765 60.555 61.300 0.034 0.000 1.086 101 I CB 1.923 39.940 38.000 0.029 0.000 1.268 101 I HN 0.098 nan 8.210 nan 0.000 0.440 102 D N 2.783 123.210 120.400 0.045 0.000 2.394 102 D HA 0.324 4.968 4.640 0.007 0.000 0.226 102 D C 0.301 176.621 176.300 0.033 0.000 0.990 102 D CA 1.213 55.237 54.000 0.040 0.000 0.902 102 D CB 1.058 41.880 40.800 0.037 0.000 1.038 102 D HN 0.372 nan 8.370 nan 0.000 0.499 103 I N 0.732 121.321 120.570 0.032 0.000 2.545 103 I HA 0.452 4.626 4.170 0.007 0.000 0.292 103 I C -0.879 175.249 176.117 0.018 0.000 1.040 103 I CA -0.820 60.491 61.300 0.018 0.000 1.068 103 I CB 2.424 40.433 38.000 0.015 0.000 1.251 103 I HN -0.206 nan 8.210 nan 0.000 0.424 104 A N 5.846 128.665 122.820 -0.002 0.000 2.353 104 A HA 0.775 5.099 4.320 0.007 0.000 0.299 104 A C -1.167 176.407 177.584 -0.016 0.000 1.089 104 A CA -0.498 51.536 52.037 -0.004 0.000 0.736 104 A CB 1.463 20.453 19.000 -0.017 0.000 1.195 104 A HN 0.409 nan 8.150 nan 0.000 0.447 105 V N 3.555 123.465 119.914 -0.007 0.000 2.378 105 V HA 0.389 4.513 4.120 0.007 0.000 0.288 105 V C -0.462 175.625 176.094 -0.012 0.000 1.016 105 V CA -0.428 61.864 62.300 -0.014 0.000 0.840 105 V CB 1.522 33.337 31.823 -0.013 0.000 0.994 105 V HN 0.645 nan 8.190 nan 0.000 0.431 106 V N 4.914 124.817 119.914 -0.018 0.000 2.334 106 V HA 0.556 4.680 4.120 0.007 0.000 0.281 106 V C 0.942 177.026 176.094 -0.015 0.000 1.016 106 V CA 0.371 62.662 62.300 -0.015 0.000 0.832 106 V CB 0.939 32.749 31.823 -0.021 0.000 0.999 106 V HN 0.891 nan 8.190 nan 0.000 0.439 107 G N 3.510 112.301 108.800 -0.015 0.000 2.729 107 G HA2 0.175 4.139 3.960 0.007 0.000 0.211 107 G HA3 0.175 4.139 3.960 0.007 0.000 0.211 107 G C 1.041 175.934 174.900 -0.013 0.000 1.182 107 G CA 0.383 45.473 45.100 -0.017 0.000 0.851 107 G HN 0.895 nan 8.290 nan 0.000 0.607 108 G N 1.520 110.313 108.800 -0.011 0.000 2.326 108 G HA2 0.263 4.227 3.960 0.007 0.000 0.286 108 G HA3 0.263 4.227 3.960 0.007 0.000 0.286 108 G C 1.381 176.278 174.900 -0.004 0.000 0.927 108 G CA 0.811 45.906 45.100 -0.007 0.000 1.553 108 G HN 0.612 nan 8.290 nan 0.000 0.415 109 S N 2.765 118.464 115.700 -0.002 0.000 2.372 109 S HA -0.121 4.353 4.470 0.007 0.000 0.227 109 S C 2.361 176.963 174.600 0.003 0.000 1.044 109 S CA 1.071 59.273 58.200 0.002 0.000 1.050 109 S CB -0.860 62.343 63.200 0.006 0.000 0.901 109 S HN 2.008 nan 8.310 nan 0.000 0.447 110 G N 1.598 110.399 108.800 0.003 0.000 2.402 110 G HA2 0.013 3.977 3.960 0.007 0.000 0.300 110 G HA3 0.013 3.977 3.960 0.007 0.000 0.300 110 G C 1.304 176.208 174.900 0.006 0.000 0.987 110 G CA 0.970 46.072 45.100 0.004 0.000 0.881 110 G HN 1.709 nan 8.290 nan 0.000 0.512 111 G N 0.432 109.237 108.800 0.008 0.000 4.861 111 G HA2 -0.439 3.525 3.960 0.007 0.000 0.226 111 G HA3 -0.439 3.525 3.960 0.007 0.000 0.226 111 G C 1.102 176.009 174.900 0.011 0.000 1.350 111 G CA 1.182 46.288 45.100 0.011 0.000 1.018 111 G HN 1.853 nan 8.290 nan 0.000 0.712 112 E N 2.342 122.547 120.200 0.008 0.000 2.401 112 E HA 0.142 4.496 4.350 0.007 0.000 0.203 112 E C 2.030 178.633 176.600 0.006 0.000 1.229 112 E CA 0.769 57.173 56.400 0.007 0.000 1.000 112 E CB -0.089 29.614 29.700 0.006 0.000 1.052 112 E HN 0.647 nan 8.360 nan 0.000 0.497 113 L N 1.067 122.293 121.223 0.006 0.000 2.012 113 L HA -0.289 4.055 4.340 0.007 0.000 0.210 113 L C 2.593 179.464 176.870 0.001 0.000 1.073 113 L CA 2.251 57.092 54.840 0.002 0.000 0.748 113 L CB -0.650 41.410 42.059 0.002 0.000 0.891 113 L HN 0.286 nan 8.230 nan 0.000 0.431 114 Q N -0.533 119.270 119.800 0.004 0.000 2.135 114 Q HA -0.299 4.045 4.340 0.007 0.000 0.204 114 Q C 2.168 178.173 176.000 0.009 0.000 0.981 114 Q CA 2.199 58.005 55.803 0.005 0.000 0.856 114 Q CB -0.184 28.558 28.738 0.008 0.000 0.902 114 Q HN 0.794 nan 8.270 nan 0.000 0.425 115 E N 0.090 120.295 120.200 0.008 0.000 2.046 115 E HA -0.154 4.200 4.350 0.007 0.000 0.190 115 E C 2.111 178.716 176.600 0.007 0.000 0.982 115 E CA 0.960 57.365 56.400 0.008 0.000 0.800 115 E CB -0.134 29.570 29.700 0.006 0.000 0.756 115 E HN 0.461 nan 8.360 nan 0.000 0.449 116 I N 1.141 121.714 120.570 0.005 0.000 2.208 116 I HA -0.311 3.863 4.170 0.007 0.000 0.245 116 I C 2.435 178.556 176.117 0.006 0.000 1.097 116 I CA 0.970 62.272 61.300 0.002 0.000 1.363 116 I CB -0.222 37.778 38.000 -0.001 0.000 1.051 116 I HN 0.244 nan 8.210 nan 0.000 0.413 117 L N -0.024 121.204 121.223 0.007 0.000 2.046 117 L HA -0.205 4.139 4.340 0.007 0.000 0.208 117 L C 2.796 179.696 176.870 0.049 0.000 1.077 117 L CA 1.374 56.224 54.840 0.017 0.000 0.747 117 L CB -0.639 41.425 42.059 0.008 0.000 0.896 117 L HN 0.208 nan 8.230 nan 0.000 0.432 118 R N 0.110 120.634 120.500 0.040 0.000 2.073 118 R HA -0.131 4.212 4.340 0.007 0.000 0.234 118 R C 2.290 178.613 176.300 0.037 0.000 1.134 118 R CA 1.382 57.508 56.100 0.044 0.000 0.952 118 R CB -0.361 29.954 30.300 0.024 0.000 0.850 118 R HN 0.339 nan 8.270 nan 0.000 0.433 119 I N 0.815 121.398 120.570 0.022 0.000 2.127 119 I HA -0.329 3.844 4.170 0.007 0.000 0.241 119 I C 2.398 178.527 176.117 0.020 0.000 1.075 119 I CA 1.550 62.857 61.300 0.012 0.000 1.334 119 I CB -0.389 37.611 38.000 0.001 0.000 1.040 119 I HN 0.156 nan 8.210 nan 0.000 0.405 120 I N 0.710 121.295 120.570 0.025 0.000 2.194 120 I HA -0.362 3.812 4.170 0.007 0.000 0.246 120 I C 2.699 178.863 176.117 0.079 0.000 1.093 120 I CA 1.510 62.830 61.300 0.033 0.000 1.355 120 I CB -0.537 37.473 38.000 0.017 0.000 1.046 120 I HN 0.275 nan 8.210 nan 0.000 0.413 121 K N 0.963 121.442 120.400 0.131 0.000 2.074 121 K HA -0.252 4.072 4.320 0.007 0.000 0.209 121 K C 1.493 178.155 176.600 0.104 0.000 1.048 121 K CA 2.097 58.512 56.287 0.214 0.000 0.926 121 K CB -0.117 32.516 32.500 0.221 0.000 0.713 121 K HN 0.300 nan 8.250 nan 0.000 0.444 122 D N 0.534 120.967 120.400 0.055 0.000 2.224 122 D HA -0.087 4.557 4.640 0.007 0.000 0.205 122 D C 1.037 177.348 176.300 0.019 0.000 0.965 122 D CA 1.074 55.088 54.000 0.023 0.000 0.852 122 D CB 0.148 40.954 40.800 0.009 0.000 0.947 122 D HN 0.361 nan 8.370 nan 0.000 0.494 123 K N -0.036 120.378 120.400 0.023 0.000 2.372 123 K HA 0.127 4.451 4.320 0.007 0.000 0.200 123 K C 0.244 176.860 176.600 0.026 0.000 1.022 123 K CA -0.453 55.840 56.287 0.009 0.000 1.125 123 K CB 0.860 33.352 32.500 -0.013 0.000 0.855 123 K HN -0.023 nan 8.250 nan 0.000 0.524 124 L N 2.909 124.165 121.223 0.056 0.000 2.385 124 L HA 0.078 4.422 4.340 0.007 0.000 0.281 124 L C -0.144 176.763 176.870 0.063 0.000 1.106 124 L CA 0.210 55.096 54.840 0.077 0.000 0.856 124 L CB 0.105 42.254 42.059 0.151 0.000 1.186 124 L HN -0.054 nan 8.230 nan 0.000 0.453 125 K N 5.664 126.093 120.400 0.048 0.000 2.440 125 K HA 0.110 4.434 4.320 0.007 0.000 0.270 125 K C -2.156 174.474 176.600 0.049 0.000 0.980 125 K CA -1.252 55.059 56.287 0.039 0.000 0.953 125 K CB -0.137 32.384 32.500 0.035 0.000 0.925 125 K HN 0.445 nan 8.250 nan 0.000 0.497 126 P HA -0.066 nan 4.420 nan 0.000 0.267 126 P C 0.292 177.621 177.300 0.049 0.000 1.200 126 P CA 0.750 63.874 63.100 0.040 0.000 0.772 126 P CB 0.461 32.176 31.700 0.024 0.000 0.855 127 G N 1.426 110.263 108.800 0.061 0.000 2.153 127 G HA2 -0.175 3.789 3.960 0.007 0.000 0.252 127 G HA3 -0.175 3.789 3.960 0.007 0.000 0.252 127 G C 0.643 175.583 174.900 0.067 0.000 0.994 127 G CA -0.106 45.031 45.100 0.062 0.000 0.698 127 G HN 0.891 nan 8.290 nan 0.000 0.521 128 G N -0.864 107.987 108.800 0.084 0.000 2.572 128 G HA2 0.618 4.581 3.960 0.007 0.000 0.261 128 G HA3 0.618 4.581 3.960 0.007 0.000 0.261 128 G C 0.001 174.938 174.900 0.062 0.000 1.197 128 G CA -0.586 44.556 45.100 0.070 0.000 0.870 128 G HN 0.554 nan 8.290 nan 0.000 0.548 129 R N -0.660 119.853 120.500 0.023 0.000 2.599 129 R HA 0.565 4.908 4.340 0.007 0.000 0.295 129 R C -0.568 175.701 176.300 -0.052 0.000 0.963 129 R CA -0.520 55.575 56.100 -0.009 0.000 0.883 129 R CB 2.292 32.595 30.300 0.005 0.000 1.171 129 R HN 0.386 nan 8.270 nan 0.000 0.450 130 I N 3.740 124.237 120.570 -0.121 0.000 2.509 130 I HA 0.504 4.678 4.170 0.007 0.000 0.293 130 I C -0.607 175.464 176.117 -0.076 0.000 1.020 130 I CA -0.838 60.377 61.300 -0.142 0.000 1.088 130 I CB 1.851 39.671 38.000 -0.300 0.000 1.267 130 I HN 0.442 nan 8.210 nan 0.000 0.430 131 I N 6.095 126.640 120.570 -0.042 0.000 2.534 131 I HA 0.320 4.494 4.170 0.007 0.000 0.286 131 I C -0.842 175.267 176.117 -0.013 0.000 1.094 131 I CA -0.690 60.612 61.300 0.004 0.000 1.055 131 I CB 2.204 40.203 38.000 -0.002 0.000 1.225 131 I HN 0.136 nan 8.210 nan 0.000 0.435 132 V N 4.404 124.314 119.914 -0.006 0.000 2.370 132 V HA 0.364 4.487 4.120 0.007 0.000 0.283 132 V C 0.235 176.330 176.094 0.002 0.000 1.023 132 V CA -0.471 61.820 62.300 -0.014 0.000 0.857 132 V CB 1.593 33.399 31.823 -0.027 0.000 0.985 132 V HN 0.694 nan 8.190 nan 0.000 0.443 133 T N 4.876 119.427 114.554 -0.004 0.000 2.728 133 T HA 0.588 4.942 4.350 0.007 0.000 0.296 133 T C 0.217 174.917 174.700 -0.001 0.000 0.940 133 T CA -0.115 61.984 62.100 -0.003 0.000 1.013 133 T CB 0.979 69.839 68.868 -0.014 0.000 0.912 133 T HN 0.890 nan 8.240 nan 0.000 0.484 134 A N 3.916 126.740 122.820 0.006 0.000 2.303 134 A HA 0.650 4.974 4.320 0.007 0.000 0.320 134 A C 0.669 178.258 177.584 0.009 0.000 1.192 134 A CA -0.628 51.415 52.037 0.009 0.000 0.821 134 A CB 0.322 19.331 19.000 0.016 0.000 1.188 134 A HN 0.719 nan 8.150 nan 0.000 0.492 135 I N 1.780 122.354 120.570 0.006 0.000 3.172 135 I HA 0.126 4.300 4.170 0.007 0.000 0.278 135 I C 0.661 176.784 176.117 0.010 0.000 1.174 135 I CA 0.944 62.247 61.300 0.005 0.000 1.445 135 I CB -0.629 37.370 38.000 -0.001 0.000 1.175 135 I HN 0.525 nan 8.210 nan 0.000 0.447 136 L N 1.041 122.272 121.223 0.014 0.000 2.350 136 L HA 0.141 4.485 4.340 0.007 0.000 0.275 136 L C 1.434 178.321 176.870 0.029 0.000 1.099 136 L CA -0.396 54.455 54.840 0.018 0.000 0.808 136 L CB 1.410 43.480 42.059 0.018 0.000 1.149 136 L HN 0.048 nan 8.230 nan 0.000 0.442 137 L N 2.198 123.438 121.223 0.027 0.000 2.081 137 L HA -0.204 4.140 4.340 0.007 0.000 0.212 137 L C 2.067 178.975 176.870 0.064 0.000 1.080 137 L CA 1.947 56.809 54.840 0.037 0.000 0.754 137 L CB -0.368 41.703 42.059 0.019 0.000 0.893 137 L HN 0.641 nan 8.230 nan 0.000 0.433 138 E N -0.597 119.638 120.200 0.058 0.000 2.072 138 E HA -0.141 4.213 4.350 0.007 0.000 0.191 138 E C 2.100 178.771 176.600 0.118 0.000 0.985 138 E CA 1.812 58.266 56.400 0.090 0.000 0.801 138 E CB -0.666 29.070 29.700 0.059 0.000 0.750 138 E HN 0.518 nan 8.360 nan 0.000 0.452 139 T N 0.948 115.544 114.554 0.071 0.000 2.788 139 T HA -0.135 4.219 4.350 0.007 0.000 0.268 139 T C 1.591 176.321 174.700 0.051 0.000 1.044 139 T CA 1.337 63.467 62.100 0.051 0.000 1.139 139 T CB -0.148 68.737 68.868 0.028 0.000 0.867 139 T HN 0.105 nan 8.240 nan 0.000 0.454 140 K N 0.393 120.833 120.400 0.067 0.000 2.009 140 K HA -0.091 4.233 4.320 0.007 0.000 0.210 140 K C 1.968 178.615 176.600 0.079 0.000 1.049 140 K CA 1.541 57.865 56.287 0.061 0.000 0.929 140 K CB -0.394 32.150 32.500 0.073 0.000 0.714 140 K HN 0.255 nan 8.250 nan 0.000 0.440 141 F N 2.261 122.207 119.950 -0.007 0.000 2.060 141 F HA -0.213 4.316 4.527 0.003 0.000 0.295 141 F C 2.472 178.269 175.800 -0.006 0.000 1.120 141 F CA 1.880 59.876 58.000 -0.007 0.000 1.205 141 F CB -0.351 38.646 39.000 -0.005 0.000 0.986 141 F HN 0.014 nan 8.300 nan 0.000 0.470 142 E N 1.400 121.621 120.200 0.035 0.000 2.097 142 E HA -0.116 4.237 4.350 0.007 0.000 0.196 142 E C 1.108 177.628 176.600 -0.134 0.000 1.000 142 E CA 1.061 57.426 56.400 -0.058 0.000 0.804 142 E CB -0.704 29.029 29.700 0.055 0.000 0.740 142 E HN 0.438 nan 8.360 nan 0.000 0.454 146 C N 2.140 121.368 119.300 -0.120 0.000 2.388 146 C HA -0.109 4.355 4.460 0.007 0.000 0.277 146 C C 2.551 177.553 174.990 0.020 0.000 1.210 146 C CA 1.213 60.209 59.018 -0.038 0.000 1.743 146 C CB -1.249 26.478 27.740 -0.023 0.000 2.047 146 C HN 0.456 nan 8.230 nan 0.000 0.458 147 L N 0.244 121.471 121.223 0.007 0.000 2.043 147 L HA -0.229 4.115 4.340 0.007 0.000 0.212 147 L C 2.846 179.824 176.870 0.180 0.000 1.075 147 L CA 1.808 56.708 54.840 0.100 0.000 0.752 147 L CB -0.753 41.267 42.059 -0.064 0.000 0.891 147 L HN 0.412 nan 8.230 nan 0.000 0.432 148 R N 0.122 120.647 120.500 0.042 0.000 2.092 148 R HA -0.153 4.191 4.340 0.007 0.000 0.231 148 R C 1.761 178.070 176.300 0.015 0.000 1.119 148 R CA 1.650 57.764 56.100 0.024 0.000 0.970 148 R CB -0.028 30.250 30.300 -0.038 0.000 0.864 148 R HN 0.296 nan 8.270 nan 0.000 0.440 149 D N 0.399 120.801 120.400 0.003 0.000 2.219 149 D HA -0.101 4.543 4.640 0.007 0.000 0.205 149 D C 1.245 177.539 176.300 -0.009 0.000 0.970 149 D CA 0.915 54.910 54.000 -0.008 0.000 0.851 149 D CB 0.088 40.880 40.800 -0.012 0.000 0.943 149 D HN 0.291 nan 8.370 nan 0.000 0.488 150 L N -0.506 120.735 121.223 0.031 0.000 2.627 150 L HA 0.253 4.597 4.340 0.007 0.000 0.232 150 L C 1.232 177.964 176.870 -0.229 0.000 1.150 150 L CA 0.038 54.862 54.840 -0.028 0.000 0.917 150 L CB -0.249 41.895 42.059 0.142 0.000 1.104 150 L HN 0.070 nan 8.230 nan 0.000 0.445 151 G N -0.119 108.600 108.800 -0.136 0.000 2.160 151 G HA2 -0.309 3.655 3.960 0.007 0.000 0.251 151 G HA3 -0.309 3.655 3.960 0.007 0.000 0.251 151 G C 0.059 174.832 174.900 -0.212 0.000 1.008 151 G CA -0.165 44.824 45.100 -0.184 0.000 0.724 151 G HN 0.253 nan 8.290 nan 0.000 0.514 152 F N 0.408 120.336 119.950 -0.037 0.000 2.378 152 F HA 0.430 4.962 4.527 0.008 0.000 0.325 152 F C 0.762 176.533 175.800 -0.049 0.000 1.097 152 F CA -0.730 57.248 58.000 -0.037 0.000 1.079 152 F CB 0.934 39.911 39.000 -0.038 0.000 1.240 152 F HN -0.069 nan 8.300 nan 0.000 0.519 153 D N 1.978 122.490 120.400 0.187 0.000 2.347 153 D HA 0.258 4.902 4.640 0.007 0.000 0.235 153 D C -0.683 175.615 176.300 -0.002 0.000 1.149 153 D CA 0.093 54.127 54.000 0.057 0.000 0.850 153 D CB 1.615 42.439 40.800 0.040 0.000 1.061 153 D HN 0.045 nan 8.370 nan 0.000 0.487 154 V N 3.761 123.642 119.914 -0.056 0.000 2.481 154 V HA 0.315 4.439 4.120 0.007 0.000 0.286 154 V C 0.471 176.413 176.094 -0.252 0.000 1.042 154 V CA -0.705 61.501 62.300 -0.157 0.000 0.928 154 V CB 1.555 33.304 31.823 -0.124 0.000 0.986 154 V HN 0.441 nan 8.190 nan 0.000 0.462 155 N N 3.207 121.614 118.700 -0.488 0.000 2.262 155 N HA 0.686 5.429 4.740 0.007 0.000 0.295 155 N C -1.223 173.925 175.510 -0.604 0.000 1.161 155 N CA -0.456 52.226 53.050 -0.614 0.000 0.767 155 N CB 3.236 41.074 38.487 -1.081 0.000 1.499 155 N HN 0.708 nan 8.380 nan 0.000 0.476 156 I N -0.230 120.172 120.570 -0.280 0.000 2.722 156 I HA 0.413 4.587 4.170 0.007 0.000 0.295 156 I C -1.298 174.861 176.117 0.069 0.000 1.161 156 I CA -0.245 61.012 61.300 -0.073 0.000 1.032 156 I CB 2.212 40.182 38.000 -0.051 0.000 1.244 156 I HN 0.331 nan 8.210 nan 0.000 0.421 157 T N 5.508 120.151 114.554 0.149 0.000 2.937 157 T HA 0.330 4.684 4.350 0.007 0.000 0.297 157 T C -0.983 173.764 174.700 0.078 0.000 0.991 157 T CA -0.500 61.676 62.100 0.127 0.000 0.990 157 T CB 1.432 70.399 68.868 0.165 0.000 0.991 157 T HN 0.463 nan 8.240 nan 0.000 0.440 158 E N 3.084 123.315 120.200 0.050 0.000 2.146 158 E HA 0.370 4.724 4.350 0.007 0.000 0.282 158 E C -0.756 175.860 176.600 0.027 0.000 0.989 158 E CA -0.420 56.000 56.400 0.035 0.000 0.799 158 E CB 1.411 31.128 29.700 0.028 0.000 1.088 158 E HN 0.516 nan 8.360 nan 0.000 0.397 159 L N 3.983 125.218 121.223 0.020 0.000 2.287 159 L HA 0.347 4.691 4.340 0.007 0.000 0.287 159 L C 0.075 176.951 176.870 0.009 0.000 1.022 159 L CA -0.464 54.384 54.840 0.013 0.000 0.814 159 L CB 1.028 43.091 42.059 0.007 0.000 1.217 159 L HN 0.243 nan 8.230 nan 0.000 0.420 160 N N 5.422 124.127 118.700 0.008 0.000 2.558 160 N HA 0.450 5.194 4.740 0.007 0.000 0.242 160 N C -0.864 174.649 175.510 0.005 0.000 0.979 160 N CA -0.343 52.712 53.050 0.007 0.000 0.931 160 N CB 1.940 40.431 38.487 0.008 0.000 1.122 160 N HN 0.385 nan 8.380 nan 0.000 0.508 161 I N 1.348 121.920 120.570 0.004 0.000 2.498 161 I HA 0.571 4.745 4.170 0.007 0.000 0.301 161 I C 0.200 176.319 176.117 0.004 0.000 0.984 161 I CA -0.700 60.602 61.300 0.003 0.000 1.204 161 I CB 1.758 39.760 38.000 0.002 0.000 1.362 161 I HN 0.316 nan 8.210 nan 0.000 0.471 162 A N 5.850 128.673 122.820 0.004 0.000 2.398 162 A HA 0.808 5.132 4.320 0.007 0.000 0.301 162 A C -0.676 176.911 177.584 0.005 0.000 1.041 162 A CA -0.749 51.291 52.037 0.005 0.000 0.711 162 A CB 1.141 20.144 19.000 0.004 0.000 1.240 162 A HN 0.723 nan 8.150 nan 0.000 0.420 163 R N 1.151 121.655 120.500 0.006 0.000 2.711 163 R HA 0.625 4.969 4.340 0.007 0.000 0.284 163 R C 0.336 176.640 176.300 0.006 0.000 0.968 163 R CA -0.620 55.484 56.100 0.007 0.000 0.924 163 R CB 2.145 32.451 30.300 0.009 0.000 1.162 163 R HN 0.806 nan 8.270 nan 0.000 0.465 164 G N 1.119 109.922 108.800 0.006 0.000 2.444 164 G HA2 0.264 4.228 3.960 0.007 0.000 0.268 164 G HA3 0.264 4.228 3.960 0.007 0.000 0.268 164 G C -0.678 174.226 174.900 0.006 0.000 1.203 164 G CA -0.461 44.642 45.100 0.005 0.000 0.835 164 G HN 0.428 nan 8.290 nan 0.000 0.543 165 R N 1.530 122.034 120.500 0.006 0.000 2.393 165 R HA 0.559 4.903 4.340 0.007 0.000 0.315 165 R C -0.133 176.170 176.300 0.005 0.000 0.952 165 R CA -0.695 55.409 56.100 0.006 0.000 0.842 165 R CB 1.263 31.567 30.300 0.007 0.000 1.163 165 R HN 0.577 nan 8.270 nan 0.000 0.450 166 A N 6.287 129.111 122.820 0.005 0.000 2.404 166 A HA 0.374 4.698 4.320 0.007 0.000 0.273 166 A C -0.352 177.234 177.584 0.004 0.000 1.144 166 A CA -0.286 51.753 52.037 0.004 0.000 0.806 166 A CB 0.207 19.210 19.000 0.004 0.000 1.080 166 A HN 0.711 nan 8.150 nan 0.000 0.509 167 L N 1.273 122.499 121.223 0.004 0.000 2.299 167 L HA 0.397 4.741 4.340 0.007 0.000 0.268 167 L C 0.507 177.379 176.870 0.003 0.000 1.012 167 L CA -1.069 53.773 54.840 0.003 0.000 0.816 167 L CB 0.897 42.958 42.059 0.003 0.000 1.355 167 L HN 0.630 nan 8.230 nan 0.000 0.457 168 D N 0.186 120.588 120.400 0.003 0.000 2.097 168 D HA -0.117 4.527 4.640 0.007 0.000 0.197 168 D C 1.943 178.244 176.300 0.002 0.000 0.984 168 D CA 1.334 55.335 54.000 0.002 0.000 0.826 168 D CB 0.008 40.809 40.800 0.002 0.000 0.973 168 D HN 0.471 nan 8.370 nan 0.000 0.460 169 R N 0.694 121.196 120.500 0.002 0.000 2.200 169 R HA 0.108 4.452 4.340 0.007 0.000 0.234 169 R C 1.138 177.439 176.300 0.002 0.000 1.127 169 R CA 1.141 57.243 56.100 0.002 0.000 0.989 169 R CB -0.169 30.133 30.300 0.002 0.000 0.869 169 R HN 0.178 nan 8.270 nan 0.000 0.459 170 G N -0.901 107.901 108.800 0.002 0.000 2.350 170 G HA2 0.009 3.973 3.960 0.007 0.000 0.282 170 G HA3 0.009 3.973 3.960 0.007 0.000 0.282 170 G C -1.011 173.891 174.900 0.003 0.000 1.314 170 G CA -0.463 44.639 45.100 0.002 0.000 0.915 170 G HN 0.047 nan 8.290 nan 0.000 0.499 175 S N 4.621 120.323 115.700 0.004 0.000 2.584 175 S HA 0.628 5.102 4.470 0.007 0.000 0.273 175 S C 0.019 174.621 174.600 0.004 0.000 1.311 175 S CA -0.753 57.449 58.200 0.004 0.000 1.034 175 S CB 0.929 64.131 63.200 0.004 0.000 0.939 175 S HN 0.556 nan 8.310 nan 0.000 0.513 176 R N 2.015 122.517 120.500 0.003 0.000 2.573 176 R HA 0.387 4.731 4.340 0.007 0.000 0.272 176 R C -0.175 176.125 176.300 0.001 0.000 1.009 176 R CA -0.845 55.256 56.100 0.001 0.000 1.059 176 R CB 0.208 30.508 30.300 0.000 0.000 1.112 176 R HN 0.548 nan 8.270 nan 0.000 0.517 177 N N 1.882 120.582 118.700 -0.000 0.000 2.479 177 N HA 0.172 4.916 4.740 0.007 0.000 0.257 177 N C -2.260 173.251 175.510 0.001 0.000 1.232 177 N CA -1.251 51.799 53.050 0.001 0.000 0.920 177 N CB -0.194 38.293 38.487 -0.001 0.000 1.105 177 N HN 0.160 nan 8.380 nan 0.000 0.444 178 P HA 0.050 nan 4.420 nan 0.000 0.266 178 P C -0.748 176.556 177.300 0.006 0.000 1.195 178 P CA 0.099 63.203 63.100 0.006 0.000 0.768 178 P CB 0.607 32.312 31.700 0.009 0.000 0.838 179 V N 2.143 122.061 119.914 0.007 0.000 2.623 179 V HA 0.650 4.774 4.120 0.007 0.000 0.304 179 V C -0.116 175.987 176.094 0.015 0.000 1.054 179 V CA -0.798 61.506 62.300 0.007 0.000 0.882 179 V CB 1.844 33.667 31.823 -0.001 0.000 1.002 179 V HN 0.648 nan 8.190 nan 0.000 0.424 180 A N 5.608 128.440 122.820 0.020 0.000 2.324 180 A HA 0.928 5.252 4.320 0.007 0.000 0.330 180 A C -0.889 176.720 177.584 0.040 0.000 1.165 180 A CA -0.556 51.501 52.037 0.033 0.000 0.813 180 A CB 0.933 19.952 19.000 0.032 0.000 1.197 180 A HN 0.806 nan 8.150 nan 0.000 0.484 181 L N 3.063 124.329 121.223 0.072 0.000 2.316 181 L HA 0.403 4.747 4.340 0.007 0.000 0.280 181 L C -1.232 175.745 176.870 0.177 0.000 1.006 181 L CA -0.495 54.407 54.840 0.103 0.000 0.836 181 L CB 1.273 43.388 42.059 0.094 0.000 1.221 181 L HN 0.553 nan 8.230 nan 0.000 0.418 182 I N 4.491 125.120 120.570 0.099 0.000 2.331 182 I HA 0.316 4.490 4.170 0.007 0.000 0.292 182 I C -0.369 175.793 176.117 0.075 0.000 0.998 182 I CA -0.187 61.127 61.300 0.023 0.000 1.267 182 I CB 0.705 38.678 38.000 -0.045 0.000 1.386 182 I HN 0.328 nan 8.210 nan 0.000 0.476 183 Y N 2.353 122.608 120.300 -0.075 0.000 2.524 183 Y HA 0.787 5.338 4.550 0.002 0.000 0.347 183 Y C -0.143 175.694 175.900 -0.106 0.000 1.005 183 Y CA -1.400 56.642 58.100 -0.097 0.000 1.025 183 Y CB 0.801 39.220 38.460 -0.068 0.000 1.275 183 Y HN 0.551 nan 8.280 nan 0.000 0.460 184 T N -0.139 114.373 114.554 -0.070 0.000 2.909 184 T HA 0.595 4.949 4.350 0.007 0.000 0.289 184 T C 0.667 175.396 174.700 0.047 0.000 1.005 184 T CA -0.190 61.837 62.100 -0.122 0.000 1.084 184 T CB 1.030 69.671 68.868 -0.378 0.000 0.975 184 T HN 1.207 nan 8.240 nan 0.000 0.509 185 G N 1.716 110.551 108.800 0.059 0.000 2.484 185 G HA2 0.415 4.379 3.960 0.007 0.000 0.235 185 G HA3 0.415 4.379 3.960 0.007 0.000 0.235 185 G C 0.199 175.167 174.900 0.114 0.000 1.282 185 G CA -0.709 44.452 45.100 0.101 0.000 0.857 185 G HN 0.851 nan 8.290 nan 0.000 0.571 186 V N 0.000 119.975 119.914 0.101 0.000 2.409 186 V HA 0.000 4.124 4.120 0.007 0.000 0.244 186 V CA 0.000 62.349 62.300 0.082 0.000 1.235 186 V CB 0.000 31.858 31.823 0.059 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556