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_F 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 0.000 176.091 176.117 -0.044 0.000 1.063 2 I CA 0.000 61.187 61.300 -0.189 0.000 1.566 2 I CB 0.000 37.656 38.000 -0.573 0.000 1.214 3 P HA 0.298 nan 4.420 nan 0.000 0.274 3 P C -0.069 177.326 177.300 0.159 0.000 1.237 3 P CA -0.126 63.009 63.100 0.058 0.000 0.793 3 P CB 1.016 32.732 31.700 0.026 0.000 0.977 4 D N 0.308 120.836 120.400 0.214 0.000 2.203 4 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 4 D C 1.113 177.565 176.300 0.254 0.000 0.997 4 D CA 1.734 55.909 54.000 0.292 0.000 0.863 4 D CB -0.417 40.462 40.800 0.132 0.000 0.928 4 D HN 0.485 nan 8.370 nan 0.000 0.458 5 D N 0.340 120.818 120.400 0.130 0.000 2.144 5 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 5 D C 1.157 177.496 176.300 0.065 0.000 0.984 5 D CA 0.837 54.887 54.000 0.083 0.000 0.834 5 D CB -0.085 40.743 40.800 0.045 0.000 0.955 5 D HN 0.350 nan 8.370 nan 0.000 0.465 6 E N -0.661 119.544 120.200 0.008 0.000 2.463 6 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 6 E C -0.388 176.145 176.600 -0.111 0.000 1.083 6 E CA -0.155 56.214 56.400 -0.053 0.000 0.872 6 E CB 0.112 29.771 29.700 -0.069 0.000 0.966 6 E HN 0.288 nan 8.360 nan 0.000 0.491 7 F N 0.652 120.655 119.950 0.088 0.000 2.421 7 F HA 0.322 4.849 4.527 -0.000 0.000 0.337 7 F C 0.557 176.394 175.800 0.062 0.000 1.105 7 F CA -0.915 57.137 58.000 0.087 0.000 1.049 7 F CB 1.060 40.082 39.000 0.035 0.000 1.139 7 F HN -0.153 nan 8.300 nan 0.000 0.479 8 I N 4.877 125.606 120.570 0.265 0.000 2.347 8 I HA 0.065 4.235 4.170 -0.000 0.000 0.294 8 I C -0.071 176.134 176.117 0.146 0.000 1.090 8 I CA -0.240 61.153 61.300 0.154 0.000 1.314 8 I CB 0.123 38.187 38.000 0.105 0.000 1.423 8 I HN 0.517 nan 8.210 nan 0.000 0.503 9 K N 4.707 125.172 120.400 0.108 0.000 2.155 9 K HA 0.345 4.665 4.320 -0.000 0.000 0.237 9 K C -0.018 176.610 176.600 0.047 0.000 1.040 9 K CA -0.531 55.798 56.287 0.069 0.000 0.912 9 K CB 0.354 32.886 32.500 0.052 0.000 1.137 9 K HN 0.409 nan 8.250 nan 0.000 0.498 10 N N 0.237 118.955 118.700 0.030 0.000 2.503 10 N HA 0.210 4.950 4.740 -0.000 0.000 0.287 10 N C -2.423 173.095 175.510 0.014 0.000 1.096 10 N CA -1.826 51.237 53.050 0.022 0.000 0.936 10 N CB 1.474 39.973 38.487 0.020 0.000 1.570 10 N HN 0.184 nan 8.380 nan 0.000 0.504 11 P HA -0.173 nan 4.420 nan 0.000 0.217 11 P C 0.754 178.057 177.300 0.005 0.000 1.148 11 P CA 1.435 64.540 63.100 0.009 0.000 0.834 11 P CB 0.237 31.942 31.700 0.009 0.000 0.783 12 S N -2.005 113.698 115.700 0.005 0.000 2.575 12 S HA 0.139 4.609 4.470 -0.000 0.000 0.215 12 S C 0.693 175.293 174.600 0.000 0.000 0.966 12 S CA -0.344 57.857 58.200 0.003 0.000 0.911 12 S CB -0.388 62.815 63.200 0.004 0.000 0.780 12 S HN -0.084 nan 8.310 nan 0.000 0.514 13 V N 4.919 124.832 119.914 -0.000 0.000 2.334 13 V HA 0.445 4.565 4.120 -0.000 0.000 0.281 13 V C -2.249 173.836 176.094 -0.015 0.000 1.016 13 V CA -2.137 60.159 62.300 -0.006 0.000 0.832 13 V CB 1.303 33.124 31.823 -0.003 0.000 0.999 13 V HN 0.292 nan 8.190 nan 0.000 0.439 14 P HA 0.452 nan 4.420 nan 0.000 0.269 14 P C 0.215 177.482 177.300 -0.054 0.000 1.215 14 P CA 0.711 63.792 63.100 -0.030 0.000 0.780 14 P CB 1.318 33.002 31.700 -0.027 0.000 0.898 15 G N 1.859 110.620 108.800 -0.066 0.000 2.371 15 G HA2 0.071 4.031 3.960 -0.000 0.000 0.663 15 G HA3 0.071 4.031 3.960 -0.000 0.000 0.663 15 G C -3.343 171.488 174.900 -0.115 0.000 1.311 15 G CA -0.874 44.156 45.100 -0.117 0.000 0.985 15 G HN 0.512 nan 8.290 nan 0.000 0.566 16 P HA 0.448 nan 4.420 nan 0.000 0.276 16 P C 0.384 177.549 177.300 -0.226 0.000 1.252 16 P CA -0.158 62.719 63.100 -0.372 0.000 0.802 16 P CB 0.301 31.522 31.700 -0.798 0.000 1.035 17 T N -0.592 113.825 114.554 -0.229 0.000 2.901 17 T HA 0.431 4.781 4.350 -0.000 0.000 0.301 17 T C 0.814 175.455 174.700 -0.098 0.000 1.012 17 T CA -0.521 61.502 62.100 -0.130 0.000 1.135 17 T CB 0.079 68.880 68.868 -0.112 0.000 0.936 17 T HN 0.589 nan 8.240 nan 0.000 0.539 21 V N 1.378 121.281 119.914 -0.018 0.000 2.346 21 V HA -0.111 4.008 4.120 -0.000 0.000 0.244 21 V C 2.059 178.133 176.094 -0.033 0.000 1.037 21 V CA 1.992 64.277 62.300 -0.026 0.000 1.029 21 V CB -0.376 31.431 31.823 -0.027 0.000 0.663 21 V HN 0.147 nan 8.190 nan 0.000 0.454 22 R N -0.820 119.662 120.500 -0.030 0.000 2.127 22 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 22 R C 2.393 178.678 176.300 -0.026 0.000 1.134 22 R CA 1.685 57.767 56.100 -0.029 0.000 0.975 22 R CB -0.972 29.317 30.300 -0.018 0.000 0.865 22 R HN 0.538 nan 8.270 nan 0.000 0.447 23 C N 0.712 120.000 119.300 -0.021 0.000 2.413 23 C HA -0.132 4.328 4.460 -0.000 0.000 0.278 23 C C 2.564 177.530 174.990 -0.040 0.000 1.224 23 C CA 0.837 59.841 59.018 -0.023 0.000 1.732 23 C CB -0.947 26.782 27.740 -0.018 0.000 2.050 23 C HN 0.463 nan 8.230 nan 0.000 0.463 24 L N 0.883 122.076 121.223 -0.049 0.000 2.046 24 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 24 L C 1.307 178.115 176.870 -0.104 0.000 1.077 24 L CA 1.495 56.289 54.840 -0.077 0.000 0.747 24 L CB -0.841 41.175 42.059 -0.073 0.000 0.896 24 L HN 0.331 nan 8.230 nan 0.000 0.432 28 L N 2.366 123.491 121.223 -0.162 0.000 2.109 28 L HA 0.142 4.481 4.340 -0.000 0.000 0.207 28 L C 3.027 179.821 176.870 -0.127 0.000 1.086 28 L CA 1.908 56.611 54.840 -0.228 0.000 0.760 28 L CB -0.545 41.267 42.059 -0.412 0.000 0.910 28 L HN 0.587 nan 8.230 nan 0.000 0.437 29 A N 0.135 122.901 122.820 -0.090 0.000 1.969 29 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 29 A C 0.968 178.533 177.584 -0.032 0.000 1.169 29 A CA 0.839 52.847 52.037 -0.048 0.000 0.635 29 A CB -0.431 18.547 19.000 -0.038 0.000 0.810 29 A HN 0.647 nan 8.150 nan 0.000 0.445 30 E N -1.401 118.776 120.200 -0.038 0.000 2.197 30 E HA -0.175 4.175 4.350 -0.000 0.000 0.184 30 E C -2.312 174.281 176.600 -0.012 0.000 1.439 30 E CA 0.298 56.683 56.400 -0.024 0.000 0.688 30 E CB -2.411 27.277 29.700 -0.020 0.000 1.090 30 E HN 0.426 nan 8.360 nan 0.000 0.341 31 P HA 0.180 nan 4.420 nan 0.000 0.265 31 P C 0.304 177.604 177.300 -0.001 0.000 1.187 31 P CA 0.732 63.829 63.100 -0.004 0.000 0.766 31 P CB 0.955 32.651 31.700 -0.006 0.000 0.820 32 G N 1.269 110.071 108.800 0.004 0.000 2.482 32 G HA2 0.285 4.245 3.960 -0.000 0.000 0.317 32 G HA3 0.285 4.245 3.960 -0.000 0.000 0.317 32 G C 0.233 175.136 174.900 0.005 0.000 1.241 32 G CA -0.710 44.393 45.100 0.005 0.000 0.967 32 G HN 0.237 nan 8.290 nan 0.000 0.482 33 K N 0.589 120.992 120.400 0.004 0.000 2.442 33 K HA -0.050 4.270 4.320 -0.000 0.000 0.199 33 K C 1.285 177.888 176.600 0.006 0.000 1.044 33 K CA 0.872 57.161 56.287 0.003 0.000 0.941 33 K CB 0.229 32.730 32.500 0.001 0.000 0.759 33 K HN 0.330 nan 8.250 nan 0.000 0.472 34 N N 0.624 119.330 118.700 0.010 0.000 2.203 34 N HA 0.002 4.742 4.740 -0.000 0.000 0.207 34 N C -0.735 174.788 175.510 0.022 0.000 1.130 34 N CA 0.224 53.283 53.050 0.015 0.000 0.861 34 N CB 0.541 39.036 38.487 0.015 0.000 1.005 34 N HN 0.092 nan 8.380 nan 0.000 0.507 35 D N 0.667 121.080 120.400 0.021 0.000 2.304 35 D HA 0.152 4.792 4.640 -0.000 0.000 0.250 35 D C 0.059 176.383 176.300 0.041 0.000 1.107 35 D CA -0.018 54.000 54.000 0.029 0.000 0.885 35 D CB 2.219 43.033 40.800 0.023 0.000 1.192 35 D HN -0.244 nan 8.370 nan 0.000 0.436 36 V N 1.820 121.771 119.914 0.061 0.000 2.394 36 V HA 0.626 4.746 4.120 -0.000 0.000 0.282 36 V C 0.352 176.508 176.094 0.104 0.000 1.031 36 V CA -0.494 61.868 62.300 0.104 0.000 0.881 36 V CB 1.172 33.080 31.823 0.141 0.000 0.982 36 V HN 0.682 nan 8.190 nan 0.000 0.451 37 A N 4.494 127.384 122.820 0.117 0.000 2.384 37 A HA 0.922 5.242 4.320 -0.000 0.000 0.312 37 A C -1.032 176.648 177.584 0.160 0.000 1.113 37 A CA -0.704 51.392 52.037 0.098 0.000 0.779 37 A CB 2.195 21.225 19.000 0.050 0.000 1.307 37 A HN 0.912 nan 8.150 nan 0.000 0.436 38 V N 0.972 120.954 119.914 0.114 0.000 2.638 38 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 38 V C -1.837 174.296 176.094 0.066 0.000 1.052 38 V CA -0.487 61.890 62.300 0.127 0.000 0.885 38 V CB 1.900 33.778 31.823 0.091 0.000 0.999 38 V HN 0.962 nan 8.190 nan 0.000 0.424 39 D N 5.311 125.749 120.400 0.062 0.000 2.460 39 D HA 0.374 5.013 4.640 -0.000 0.000 0.232 39 D C -0.562 175.754 176.300 0.027 0.000 1.079 39 D CA -0.099 53.918 54.000 0.029 0.000 0.864 39 D CB 1.555 42.366 40.800 0.018 0.000 1.048 39 D HN 0.357 nan 8.370 nan 0.000 0.523 40 V N 3.335 123.258 119.914 0.015 0.000 2.455 40 V HA 0.536 4.655 4.120 -0.000 0.000 0.273 40 V C 1.316 177.411 176.094 0.002 0.000 1.045 40 V CA 0.147 62.453 62.300 0.011 0.000 0.976 40 V CB 0.790 32.616 31.823 0.005 0.000 0.993 40 V HN 0.867 nan 8.190 nan 0.000 0.475 41 G N 3.757 112.559 108.800 0.003 0.000 2.417 41 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.291 41 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.291 41 G C 0.601 175.493 174.900 -0.012 0.000 1.094 41 G CA 0.020 45.118 45.100 -0.005 0.000 1.146 41 G HN 1.427 nan 8.290 nan 0.000 0.519 42 C N -0.055 119.241 119.300 -0.008 0.000 2.466 42 C HA 0.472 4.932 4.460 -0.000 0.000 0.283 42 C C 2.707 177.675 174.990 -0.037 0.000 1.472 42 C CA 0.354 59.362 59.018 -0.017 0.000 1.765 42 C CB -1.417 26.323 27.740 -0.001 0.000 1.724 42 C HN 2.441 nan 8.230 nan 0.000 0.560 43 G N 1.681 110.461 108.800 -0.034 0.000 2.661 43 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.327 43 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.327 43 G C 0.879 175.748 174.900 -0.051 0.000 1.320 43 G CA 1.508 46.580 45.100 -0.046 0.000 0.997 43 G HN 0.574 nan 8.290 nan 0.000 0.543 44 T N 1.339 115.838 114.554 -0.091 0.000 3.007 44 T HA 0.301 4.651 4.350 -0.000 0.000 0.270 44 T C 2.109 176.764 174.700 -0.076 0.000 1.107 44 T CA 2.256 64.303 62.100 -0.088 0.000 1.118 44 T CB -0.396 68.378 68.868 -0.157 0.000 0.889 44 T HN 2.400 nan 8.240 nan 0.000 0.506 45 G N 0.067 108.801 108.800 -0.110 0.000 2.184 45 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.206 45 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.206 45 G C 1.053 175.906 174.900 -0.080 0.000 0.995 45 G CA 0.115 45.193 45.100 -0.036 0.000 0.651 45 G HN 0.610 nan 8.290 nan 0.000 0.511 46 G N 0.644 109.237 108.800 -0.345 0.000 2.631 46 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 46 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 46 G C 1.815 176.665 174.900 -0.085 0.000 1.214 46 G CA 2.624 47.488 45.100 -0.394 0.000 0.785 46 G HN 1.090 nan 8.290 nan 0.000 0.596 47 V N 0.835 120.700 119.914 -0.082 0.000 2.427 47 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 47 V C 3.147 179.237 176.094 -0.006 0.000 1.051 47 V CA 2.283 64.562 62.300 -0.035 0.000 1.048 47 V CB -0.902 30.897 31.823 -0.040 0.000 0.666 47 V HN 0.438 nan 8.190 nan 0.000 0.456 48 T N 0.508 115.061 114.554 -0.002 0.000 2.708 48 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 48 T C 1.952 176.669 174.700 0.028 0.000 1.037 48 T CA 1.239 63.347 62.100 0.013 0.000 1.146 48 T CB -0.249 68.630 68.868 0.019 0.000 0.865 48 T HN 0.138 nan 8.240 nan 0.000 0.435 49 L N 1.313 122.573 121.223 0.062 0.000 1.971 49 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 49 L C 2.746 179.636 176.870 0.033 0.000 1.072 49 L CA 1.923 56.806 54.840 0.071 0.000 0.758 49 L CB -1.128 41.019 42.059 0.147 0.000 0.889 49 L HN 0.276 nan 8.230 nan 0.000 0.433 50 E N -0.105 120.116 120.200 0.036 0.000 2.118 50 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 50 E C 2.348 178.950 176.600 0.003 0.000 0.992 50 E CA 1.002 57.411 56.400 0.014 0.000 0.804 50 E CB -0.333 29.374 29.700 0.013 0.000 0.741 50 E HN 0.480 nan 8.360 nan 0.000 0.458 51 L N 0.196 121.421 121.223 0.003 0.000 2.072 51 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 51 L C 2.513 179.380 176.870 -0.004 0.000 1.079 51 L CA 0.815 55.654 54.840 -0.001 0.000 0.752 51 L CB -0.502 41.557 42.059 -0.000 0.000 0.906 51 L HN 0.056 nan 8.230 nan 0.000 0.436 52 A N 0.534 123.352 122.820 -0.003 0.000 1.903 52 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 52 A C 2.258 179.838 177.584 -0.007 0.000 1.191 52 A CA 2.078 54.110 52.037 -0.008 0.000 0.638 52 A CB -1.389 17.612 19.000 0.001 0.000 0.823 52 A HN 0.462 nan 8.150 nan 0.000 0.451 53 G N -1.678 107.120 108.800 -0.003 0.000 2.679 53 G HA2 0.009 3.969 3.960 -0.000 0.000 0.212 53 G HA3 0.009 3.969 3.960 -0.000 0.000 0.212 53 G C 1.444 176.341 174.900 -0.006 0.000 1.137 53 G CA 0.709 45.807 45.100 -0.004 0.000 0.787 53 G HN 0.619 nan 8.290 nan 0.000 0.534 54 R N -0.965 119.531 120.500 -0.006 0.000 2.517 54 R HA 0.253 4.593 4.340 -0.000 0.000 0.265 54 R C 0.162 176.460 176.300 -0.004 0.000 0.921 54 R CA 0.126 56.223 56.100 -0.005 0.000 1.054 54 R CB 0.986 31.282 30.300 -0.006 0.000 1.340 54 R HN 0.305 nan 8.270 nan 0.000 0.551 55 V N -2.056 117.855 119.914 -0.005 0.000 3.113 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.316 55 V C 1.025 177.115 176.094 -0.007 0.000 1.125 55 V CA -1.067 61.232 62.300 -0.002 0.000 1.026 55 V CB 2.347 34.172 31.823 0.004 0.000 1.080 55 V HN -0.068 nan 8.190 nan 0.000 0.444 56 R N 0.178 120.678 120.500 -0.001 0.000 2.075 56 R HA 0.104 4.444 4.340 -0.000 0.000 0.230 56 R C 0.876 177.159 176.300 -0.029 0.000 1.140 56 R CA 1.384 57.480 56.100 -0.006 0.000 0.928 56 R CB 0.063 30.368 30.300 0.009 0.000 0.834 56 R HN 0.780 nan 8.270 nan 0.000 0.429 57 R N -0.734 119.748 120.500 -0.031 0.000 2.744 57 R HA 0.429 4.768 4.340 -0.000 0.000 0.279 57 R C -1.902 174.326 176.300 -0.120 0.000 0.977 57 R CA -0.688 55.343 56.100 -0.115 0.000 0.906 57 R CB 2.349 32.566 30.300 -0.138 0.000 1.197 57 R HN 0.018 nan 8.270 nan 0.000 0.463 58 V N 4.626 124.402 119.914 -0.231 0.000 2.525 58 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 58 V C -1.250 174.688 176.094 -0.260 0.000 1.034 58 V CA -0.758 61.459 62.300 -0.139 0.000 0.863 58 V CB 1.535 33.318 31.823 -0.066 0.000 0.999 58 V HN 0.652 nan 8.190 nan 0.000 0.423 59 Y N 2.980 123.284 120.300 0.005 0.000 2.385 59 Y HA 0.683 5.233 4.550 -0.000 0.000 0.341 59 Y C 0.622 176.524 175.900 0.004 0.000 0.965 59 Y CA -0.413 57.690 58.100 0.005 0.000 1.180 59 Y CB 1.619 40.082 38.460 0.005 0.000 1.139 59 Y HN 0.719 nan 8.280 nan 0.000 0.502 60 A N 5.764 128.644 122.820 0.099 0.000 2.260 60 A HA 0.755 5.075 4.320 -0.000 0.000 0.308 60 A C -0.566 177.059 177.584 0.069 0.000 1.254 60 A CA -0.487 51.588 52.037 0.065 0.000 0.874 60 A CB 0.073 19.092 19.000 0.031 0.000 1.153 60 A HN 0.792 nan 8.150 nan 0.000 0.527 61 I N 1.769 122.373 120.570 0.057 0.000 2.603 61 I HA 0.544 4.713 4.170 -0.000 0.000 0.300 61 I C -0.803 175.329 176.117 0.025 0.000 1.017 61 I CA -0.508 60.819 61.300 0.044 0.000 1.098 61 I CB 2.299 40.324 38.000 0.041 0.000 1.279 61 I HN 0.584 nan 8.210 nan 0.000 0.437 62 D N 3.058 123.470 120.400 0.020 0.000 2.787 62 D HA 0.216 4.856 4.640 -0.000 0.000 0.215 62 D C 0.273 176.580 176.300 0.012 0.000 1.246 62 D CA -0.545 53.462 54.000 0.012 0.000 0.798 62 D CB 1.873 42.678 40.800 0.008 0.000 1.649 62 D HN 0.430 nan 8.370 nan 0.000 0.507 63 R N 1.051 121.556 120.500 0.008 0.000 2.080 63 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 63 R C 0.892 177.197 176.300 0.008 0.000 1.137 63 R CA 0.750 56.855 56.100 0.008 0.000 0.943 63 R CB -0.334 29.969 30.300 0.006 0.000 0.846 63 R HN 0.287 nan 8.270 nan 0.000 0.431 64 N N 1.509 120.213 118.700 0.006 0.000 2.434 64 N HA -0.020 4.720 4.740 -0.000 0.000 0.268 64 N C -2.038 173.477 175.510 0.008 0.000 1.256 64 N CA -1.355 51.699 53.050 0.006 0.000 0.914 64 N CB 1.196 39.686 38.487 0.004 0.000 1.088 64 N HN -0.151 nan 8.380 nan 0.000 0.478 65 P HA -0.113 nan 4.420 nan 0.000 0.217 65 P C 0.736 178.043 177.300 0.012 0.000 1.150 65 P CA 1.105 64.211 63.100 0.011 0.000 0.832 65 P CB 0.306 32.012 31.700 0.010 0.000 0.787 66 E N -0.231 119.975 120.200 0.010 0.000 2.153 66 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 66 E C 2.014 178.622 176.600 0.013 0.000 0.988 66 E CA 1.460 57.867 56.400 0.012 0.000 0.811 66 E CB -0.955 28.751 29.700 0.010 0.000 0.746 66 E HN 0.222 nan 8.360 nan 0.000 0.466 67 A N 1.145 123.971 122.820 0.010 0.000 1.898 67 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 67 A C 2.227 179.820 177.584 0.014 0.000 1.181 67 A CA 0.912 52.954 52.037 0.008 0.000 0.620 67 A CB -0.439 18.562 19.000 0.002 0.000 0.819 67 A HN 0.118 nan 8.150 nan 0.000 0.442 68 I N -0.324 120.256 120.570 0.016 0.000 2.361 68 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 68 I C 2.743 178.874 176.117 0.023 0.000 1.133 68 I CA 1.601 62.913 61.300 0.020 0.000 1.413 68 I CB -0.329 37.683 38.000 0.020 0.000 1.073 68 I HN 0.344 nan 8.210 nan 0.000 0.424 69 S N -0.623 115.090 115.700 0.021 0.000 2.345 69 S HA -0.192 4.277 4.470 -0.000 0.000 0.220 69 S C 2.163 176.781 174.600 0.031 0.000 1.031 69 S CA 2.238 60.452 58.200 0.023 0.000 0.996 69 S CB -0.412 62.800 63.200 0.019 0.000 0.882 69 S HN 0.496 nan 8.310 nan 0.000 0.445 70 T N 1.277 115.851 114.554 0.034 0.000 2.746 70 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 70 T C 1.933 176.674 174.700 0.068 0.000 1.039 70 T CA 1.869 63.998 62.100 0.049 0.000 1.142 70 T CB -0.932 67.961 68.868 0.042 0.000 0.866 70 T HN 0.488 nan 8.240 nan 0.000 0.444 71 T N 1.411 115.997 114.554 0.054 0.000 2.788 71 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 71 T C 1.096 175.839 174.700 0.072 0.000 1.044 71 T CA 0.976 63.115 62.100 0.066 0.000 1.139 71 T CB -0.225 68.667 68.868 0.039 0.000 0.867 71 T HN 0.474 nan 8.240 nan 0.000 0.454 75 L N 2.200 123.513 121.223 0.149 0.000 2.017 75 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 75 L C 2.337 179.254 176.870 0.079 0.000 1.073 75 L CA 1.684 56.593 54.840 0.115 0.000 0.745 75 L CB -0.302 41.797 42.059 0.067 0.000 0.894 75 L HN 0.176 nan 8.230 nan 0.000 0.432 76 Q N -0.657 119.167 119.800 0.039 0.000 2.050 76 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 76 Q C 2.336 178.303 176.000 -0.056 0.000 0.980 76 Q CA 1.174 56.976 55.803 -0.002 0.000 0.840 76 Q CB -0.124 28.610 28.738 -0.007 0.000 0.898 76 Q HN 0.305 nan 8.270 nan 0.000 0.424 77 R N 0.279 120.713 120.500 -0.110 0.000 2.139 77 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 77 R C 1.126 177.139 176.300 -0.478 0.000 1.145 77 R CA 1.290 57.203 56.100 -0.313 0.000 0.976 77 R CB -0.531 29.482 30.300 -0.478 0.000 0.866 77 R HN 0.518 nan 8.270 nan 0.000 0.449 78 H N -0.968 118.070 119.070 -0.054 0.000 2.487 78 H HA 0.213 4.769 4.556 -0.000 0.000 0.290 78 H C 0.730 176.036 175.328 -0.036 0.000 1.081 78 H CA 0.306 56.318 56.048 -0.059 0.000 1.116 78 H CB 0.343 30.054 29.762 -0.085 0.000 1.560 78 H HN 0.305 nan 8.280 nan 0.000 0.548 79 G N 1.754 110.563 108.800 0.014 0.000 2.361 79 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.294 79 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.294 79 G C 0.191 175.105 174.900 0.023 0.000 1.004 79 G CA 0.637 45.743 45.100 0.010 0.000 0.870 79 G HN 0.314 nan 8.290 nan 0.000 0.510 80 L N -2.354 118.893 121.223 0.040 0.000 2.341 80 L HA 0.822 5.162 4.340 -0.000 0.000 0.267 80 L C 1.785 178.666 176.870 0.019 0.000 1.022 80 L CA -0.201 54.656 54.840 0.029 0.000 0.844 80 L CB 1.412 43.496 42.059 0.041 0.000 1.436 80 L HN 0.734 nan 8.230 nan 0.000 0.483 81 G N -0.702 108.101 108.800 0.005 0.000 2.218 81 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 81 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 81 G C 0.461 175.348 174.900 -0.021 0.000 0.994 81 G CA 0.398 45.494 45.100 -0.005 0.000 0.637 81 G HN 0.691 nan 8.290 nan 0.000 0.505 82 D N 1.114 121.503 120.400 -0.019 0.000 2.144 82 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 82 D C 1.962 178.237 176.300 -0.042 0.000 0.984 82 D CA 1.523 55.508 54.000 -0.024 0.000 0.834 82 D CB -0.017 40.773 40.800 -0.017 0.000 0.955 82 D HN 0.600 nan 8.370 nan 0.000 0.465 83 N N 0.310 118.979 118.700 -0.051 0.000 2.320 83 N HA 0.014 4.754 4.740 -0.000 0.000 0.237 83 N C -1.026 174.408 175.510 -0.126 0.000 1.129 83 N CA -0.022 52.978 53.050 -0.082 0.000 0.854 83 N CB 0.453 38.901 38.487 -0.064 0.000 1.083 83 N HN -0.059 nan 8.380 nan 0.000 0.504 84 V N 0.758 120.605 119.914 -0.112 0.000 2.407 84 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 84 V C -0.208 175.807 176.094 -0.132 0.000 1.018 84 V CA -0.602 61.620 62.300 -0.130 0.000 0.842 84 V CB 1.515 33.302 31.823 -0.061 0.000 0.996 84 V HN 0.123 nan 8.190 nan 0.000 0.426 85 T N 7.108 121.532 114.554 -0.217 0.000 2.794 85 T HA 0.490 4.839 4.350 -0.000 0.000 0.304 85 T C 0.307 174.997 174.700 -0.017 0.000 0.973 85 T CA -0.064 61.961 62.100 -0.126 0.000 0.972 85 T CB 0.008 68.758 68.868 -0.197 0.000 0.952 85 T HN 0.316 nan 8.240 nan 0.000 0.509 89 G N 1.931 110.740 108.800 0.015 0.000 2.631 89 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.504 89 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.504 89 G C -0.729 174.177 174.900 0.011 0.000 1.306 89 G CA -0.242 44.865 45.100 0.012 0.000 0.897 89 G HN 0.618 nan 8.290 nan 0.000 0.520 90 D N 0.657 121.061 120.400 0.008 0.000 2.570 90 D HA 0.442 5.082 4.640 -0.000 0.000 0.243 90 D C 1.645 177.948 176.300 0.005 0.000 1.171 90 D CA 1.535 55.538 54.000 0.006 0.000 0.879 90 D CB 0.813 41.615 40.800 0.004 0.000 1.143 90 D HN 1.187 nan 8.370 nan 0.000 0.511 91 A N 5.598 128.421 122.820 0.005 0.000 1.903 91 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 91 A C -0.428 177.155 177.584 -0.001 0.000 1.191 91 A CA 1.296 53.335 52.037 0.004 0.000 0.638 91 A CB -1.325 17.677 19.000 0.004 0.000 0.823 91 A HN 0.610 nan 8.150 nan 0.000 0.451 92 P HA -0.100 nan 4.420 nan 0.000 0.217 92 P C 1.190 178.485 177.300 -0.008 0.000 1.151 92 P CA 1.359 64.456 63.100 -0.005 0.000 0.828 92 P CB -0.042 31.657 31.700 -0.002 0.000 0.788 93 E N -0.223 119.974 120.200 -0.005 0.000 2.047 93 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 93 E C 2.128 178.722 176.600 -0.010 0.000 0.987 93 E CA 1.237 57.633 56.400 -0.006 0.000 0.799 93 E CB -0.656 29.043 29.700 -0.001 0.000 0.752 93 E HN 0.118 nan 8.360 nan 0.000 0.449 94 A N 1.467 124.283 122.820 -0.006 0.000 1.883 94 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 94 A C 2.230 179.795 177.584 -0.031 0.000 1.186 94 A CA 1.200 53.233 52.037 -0.007 0.000 0.624 94 A CB -0.813 18.192 19.000 0.008 0.000 0.822 94 A HN 0.155 nan 8.150 nan 0.000 0.444 95 L N -0.729 120.475 121.223 -0.033 0.000 2.187 95 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 95 L C 2.516 179.344 176.870 -0.070 0.000 1.100 95 L CA 1.142 55.948 54.840 -0.056 0.000 0.765 95 L CB -0.476 41.563 42.059 -0.034 0.000 0.904 95 L HN 0.531 nan 8.230 nan 0.000 0.437 96 C N -0.423 118.848 119.300 -0.049 0.000 2.446 96 C HA -0.102 4.358 4.460 -0.000 0.000 0.279 96 C C 2.370 177.324 174.990 -0.061 0.000 1.366 96 C CA 0.431 59.421 59.018 -0.047 0.000 1.763 96 C CB -0.761 26.962 27.740 -0.028 0.000 1.929 96 C HN 0.421 nan 8.230 nan 0.000 0.509 97 K N 0.294 120.654 120.400 -0.066 0.000 2.487 97 K HA 0.208 4.528 4.320 -0.000 0.000 0.192 97 K C 0.297 176.816 176.600 -0.134 0.000 1.027 97 K CA 0.451 56.697 56.287 -0.068 0.000 1.054 97 K CB 0.112 32.590 32.500 -0.036 0.000 0.824 97 K HN 0.519 nan 8.250 nan 0.000 0.510 98 I N 1.407 121.847 120.570 -0.217 0.000 2.676 98 I HA 0.211 4.381 4.170 -0.000 0.000 0.309 98 I C -2.171 173.762 176.117 -0.308 0.000 0.990 98 I CA -2.778 58.255 61.300 -0.443 0.000 1.168 98 I CB 1.427 39.102 38.000 -0.542 0.000 1.343 98 I HN -0.205 nan 8.210 nan 0.000 0.482 99 P HA 0.132 nan 4.420 nan 0.000 0.289 99 P C -1.264 175.969 177.300 -0.110 0.000 1.299 99 P CA -0.453 62.564 63.100 -0.138 0.000 0.766 99 P CB 0.415 32.085 31.700 -0.050 0.000 1.226 100 D N -0.540 119.834 120.400 -0.043 0.000 2.382 100 D HA 0.227 4.867 4.640 -0.000 0.000 0.240 100 D C 0.076 176.375 176.300 -0.001 0.000 1.146 100 D CA 0.365 54.352 54.000 -0.021 0.000 0.897 100 D CB -0.013 40.787 40.800 -0.000 0.000 1.197 100 D HN 0.152 nan 8.370 nan 0.000 0.432 101 I N -1.391 119.185 120.570 0.009 0.000 2.693 101 I HA 0.387 4.557 4.170 -0.000 0.000 0.303 101 I C 0.567 176.708 176.117 0.039 0.000 1.025 101 I CA -0.757 60.562 61.300 0.033 0.000 1.086 101 I CB 1.931 39.948 38.000 0.028 0.000 1.268 101 I HN 0.096 nan 8.210 nan 0.000 0.440 102 D N 2.961 123.388 120.400 0.045 0.000 2.338 102 D HA 0.317 4.956 4.640 -0.000 0.000 0.224 102 D C 0.320 176.639 176.300 0.032 0.000 0.967 102 D CA 1.262 55.286 54.000 0.039 0.000 0.896 102 D CB 1.000 41.823 40.800 0.037 0.000 1.028 102 D HN 0.375 nan 8.370 nan 0.000 0.493 103 I N 0.783 121.371 120.570 0.031 0.000 2.498 103 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 103 I C -0.856 175.271 176.117 0.017 0.000 1.032 103 I CA -0.809 60.502 61.300 0.017 0.000 1.073 103 I CB 2.384 40.393 38.000 0.015 0.000 1.251 103 I HN -0.203 nan 8.210 nan 0.000 0.426 104 A N 6.041 128.860 122.820 -0.003 0.000 2.335 104 A HA 0.767 5.087 4.320 -0.000 0.000 0.304 104 A C -1.089 176.485 177.584 -0.017 0.000 1.118 104 A CA -0.495 51.539 52.037 -0.006 0.000 0.757 104 A CB 1.401 20.390 19.000 -0.018 0.000 1.188 104 A HN 0.415 nan 8.150 nan 0.000 0.460 105 V N 3.696 123.606 119.914 -0.008 0.000 2.350 105 V HA 0.357 4.477 4.120 -0.000 0.000 0.285 105 V C -0.415 175.671 176.094 -0.013 0.000 1.014 105 V CA -0.430 61.861 62.300 -0.014 0.000 0.831 105 V CB 1.471 33.285 31.823 -0.014 0.000 1.000 105 V HN 0.637 nan 8.190 nan 0.000 0.433 106 V N 4.923 124.826 119.914 -0.018 0.000 2.328 106 V HA 0.545 4.665 4.120 -0.000 0.000 0.278 106 V C 0.974 177.059 176.094 -0.016 0.000 1.021 106 V CA 0.382 62.672 62.300 -0.016 0.000 0.838 106 V CB 0.855 32.665 31.823 -0.021 0.000 0.999 106 V HN 0.883 nan 8.190 nan 0.000 0.447 107 G N 3.549 112.340 108.800 -0.015 0.000 2.760 107 G HA2 0.179 4.139 3.960 -0.000 0.000 0.214 107 G HA3 0.179 4.139 3.960 -0.000 0.000 0.214 107 G C 1.032 175.924 174.900 -0.013 0.000 1.212 107 G CA 0.372 45.461 45.100 -0.018 0.000 0.858 107 G HN 0.888 nan 8.290 nan 0.000 0.611 108 G N 1.498 110.291 108.800 -0.012 0.000 2.401 108 G HA2 0.270 4.230 3.960 -0.000 0.000 0.288 108 G HA3 0.270 4.230 3.960 -0.000 0.000 0.288 108 G C 1.379 176.277 174.900 -0.004 0.000 0.917 108 G CA 0.807 45.903 45.100 -0.008 0.000 1.610 108 G HN 0.615 nan 8.290 nan 0.000 0.439 109 S N 2.791 118.490 115.700 -0.002 0.000 2.372 109 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 109 S C 2.373 176.974 174.600 0.003 0.000 1.044 109 S CA 1.095 59.296 58.200 0.002 0.000 1.050 109 S CB -0.866 62.338 63.200 0.006 0.000 0.901 109 S HN 2.010 nan 8.310 nan 0.000 0.447 110 G N 1.569 110.371 108.800 0.003 0.000 2.402 110 G HA2 0.008 3.968 3.960 -0.000 0.000 0.300 110 G HA3 0.008 3.968 3.960 -0.000 0.000 0.300 110 G C 1.313 176.217 174.900 0.006 0.000 0.987 110 G CA 0.991 46.093 45.100 0.003 0.000 0.881 110 G HN 1.723 nan 8.290 nan 0.000 0.512 111 G N 0.396 109.200 108.800 0.008 0.000 4.861 111 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.226 111 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.226 111 G C 1.080 175.987 174.900 0.011 0.000 1.350 111 G CA 1.164 46.270 45.100 0.011 0.000 1.018 111 G HN 1.848 nan 8.290 nan 0.000 0.712 112 E N 2.355 122.560 120.200 0.008 0.000 2.413 112 E HA 0.158 4.508 4.350 -0.000 0.000 0.204 112 E C 2.016 178.619 176.600 0.005 0.000 1.275 112 E CA 0.731 57.135 56.400 0.007 0.000 1.090 112 E CB -0.069 29.634 29.700 0.005 0.000 1.145 112 E HN 0.630 nan 8.360 nan 0.000 0.472 113 L N 1.087 122.313 121.223 0.005 0.000 1.989 113 L HA -0.293 4.047 4.340 -0.000 0.000 0.211 113 L C 2.612 179.482 176.870 0.000 0.000 1.071 113 L CA 2.278 57.118 54.840 0.001 0.000 0.749 113 L CB -0.687 41.373 42.059 0.001 0.000 0.890 113 L HN 0.298 nan 8.230 nan 0.000 0.431 114 Q N -0.524 119.278 119.800 0.003 0.000 2.135 114 Q HA -0.309 4.030 4.340 -0.000 0.000 0.204 114 Q C 2.197 178.202 176.000 0.008 0.000 0.981 114 Q CA 2.318 58.123 55.803 0.004 0.000 0.856 114 Q CB -0.231 28.511 28.738 0.006 0.000 0.902 114 Q HN 0.785 nan 8.270 nan 0.000 0.425 115 E N 0.045 120.249 120.200 0.007 0.000 2.047 115 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 115 E C 2.114 178.718 176.600 0.007 0.000 0.987 115 E CA 1.068 57.472 56.400 0.007 0.000 0.799 115 E CB -0.152 29.551 29.700 0.005 0.000 0.752 115 E HN 0.477 nan 8.360 nan 0.000 0.449 116 I N 1.097 121.669 120.570 0.004 0.000 2.208 116 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 116 I C 2.430 178.550 176.117 0.005 0.000 1.097 116 I CA 0.939 62.240 61.300 0.002 0.000 1.363 116 I CB -0.214 37.785 38.000 -0.002 0.000 1.051 116 I HN 0.241 nan 8.210 nan 0.000 0.413 117 L N -0.020 121.207 121.223 0.007 0.000 2.046 117 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 117 L C 2.797 179.696 176.870 0.049 0.000 1.077 117 L CA 1.374 56.224 54.840 0.016 0.000 0.747 117 L CB -0.636 41.428 42.059 0.008 0.000 0.896 117 L HN 0.210 nan 8.230 nan 0.000 0.432 118 R N 0.129 120.653 120.500 0.039 0.000 2.073 118 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 118 R C 2.292 178.614 176.300 0.037 0.000 1.134 118 R CA 1.408 57.533 56.100 0.043 0.000 0.952 118 R CB -0.370 29.944 30.300 0.024 0.000 0.850 118 R HN 0.333 nan 8.270 nan 0.000 0.433 119 I N 0.811 121.394 120.570 0.021 0.000 2.127 119 I HA -0.334 3.835 4.170 -0.000 0.000 0.241 119 I C 2.398 178.527 176.117 0.020 0.000 1.075 119 I CA 1.562 62.870 61.300 0.012 0.000 1.334 119 I CB -0.390 37.610 38.000 0.000 0.000 1.040 119 I HN 0.165 nan 8.210 nan 0.000 0.405 120 I N 0.676 121.261 120.570 0.024 0.000 2.208 120 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 120 I C 2.703 178.867 176.117 0.078 0.000 1.097 120 I CA 1.481 62.800 61.300 0.032 0.000 1.363 120 I CB -0.532 37.477 38.000 0.015 0.000 1.051 120 I HN 0.273 nan 8.210 nan 0.000 0.413 121 K N 0.970 121.449 120.400 0.132 0.000 2.074 121 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 121 K C 1.488 178.151 176.600 0.105 0.000 1.048 121 K CA 2.084 58.501 56.287 0.218 0.000 0.926 121 K CB -0.121 32.516 32.500 0.228 0.000 0.713 121 K HN 0.300 nan 8.250 nan 0.000 0.444 122 D N 0.568 121.001 120.400 0.055 0.000 2.224 122 D HA -0.086 4.553 4.640 -0.000 0.000 0.205 122 D C 1.017 177.329 176.300 0.019 0.000 0.965 122 D CA 1.073 55.087 54.000 0.023 0.000 0.852 122 D CB 0.141 40.946 40.800 0.009 0.000 0.947 122 D HN 0.355 nan 8.370 nan 0.000 0.494 123 K N -0.008 120.406 120.400 0.023 0.000 2.372 123 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 123 K C 0.206 176.821 176.600 0.026 0.000 1.022 123 K CA -0.443 55.849 56.287 0.009 0.000 1.125 123 K CB 0.844 33.335 32.500 -0.014 0.000 0.855 123 K HN -0.024 nan 8.250 nan 0.000 0.524 124 L N 2.715 123.972 121.223 0.057 0.000 2.315 124 L HA 0.108 4.447 4.340 -0.000 0.000 0.283 124 L C -0.176 176.732 176.870 0.064 0.000 1.089 124 L CA 0.087 54.973 54.840 0.077 0.000 0.833 124 L CB 0.247 42.397 42.059 0.150 0.000 1.170 124 L HN -0.066 nan 8.230 nan 0.000 0.442 125 K N 5.671 126.100 120.400 0.049 0.000 2.380 125 K HA 0.139 4.459 4.320 -0.000 0.000 0.267 125 K C -2.174 174.455 176.600 0.050 0.000 0.990 125 K CA -1.267 55.044 56.287 0.040 0.000 0.946 125 K CB -0.064 32.457 32.500 0.035 0.000 0.937 125 K HN 0.449 nan 8.250 nan 0.000 0.491 126 P HA -0.061 nan 4.420 nan 0.000 0.266 126 P C 0.259 177.588 177.300 0.049 0.000 1.195 126 P CA 0.755 63.880 63.100 0.040 0.000 0.768 126 P CB 0.485 32.200 31.700 0.025 0.000 0.838 127 G N 1.548 110.385 108.800 0.061 0.000 2.153 127 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.252 127 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.252 127 G C 0.629 175.568 174.900 0.066 0.000 0.994 127 G CA -0.140 44.997 45.100 0.062 0.000 0.698 127 G HN 0.890 nan 8.290 nan 0.000 0.521 128 G N -0.820 108.030 108.800 0.083 0.000 2.539 128 G HA2 0.620 4.580 3.960 -0.000 0.000 0.258 128 G HA3 0.620 4.580 3.960 -0.000 0.000 0.258 128 G C -0.005 174.931 174.900 0.060 0.000 1.202 128 G CA -0.615 44.526 45.100 0.069 0.000 0.851 128 G HN 0.547 nan 8.290 nan 0.000 0.556 129 R N -0.427 120.086 120.500 0.021 0.000 2.599 129 R HA 0.562 4.902 4.340 -0.000 0.000 0.295 129 R C -0.530 175.738 176.300 -0.054 0.000 0.963 129 R CA -0.509 55.584 56.100 -0.010 0.000 0.883 129 R CB 2.266 32.569 30.300 0.005 0.000 1.171 129 R HN 0.382 nan 8.270 nan 0.000 0.450 130 I N 3.811 124.306 120.570 -0.124 0.000 2.509 130 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 130 I C -0.577 175.494 176.117 -0.078 0.000 1.020 130 I CA -0.816 60.398 61.300 -0.144 0.000 1.088 130 I CB 1.802 39.622 38.000 -0.300 0.000 1.267 130 I HN 0.441 nan 8.210 nan 0.000 0.430 131 I N 6.195 126.740 120.570 -0.042 0.000 2.500 131 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 131 I C -0.822 175.287 176.117 -0.013 0.000 1.063 131 I CA -0.708 60.594 61.300 0.004 0.000 1.062 131 I CB 2.189 40.186 38.000 -0.004 0.000 1.223 131 I HN 0.139 nan 8.210 nan 0.000 0.435 132 V N 4.415 124.325 119.914 -0.006 0.000 2.398 132 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 132 V C 0.203 176.298 176.094 0.002 0.000 1.026 132 V CA -0.486 61.805 62.300 -0.014 0.000 0.868 132 V CB 1.645 33.451 31.823 -0.028 0.000 0.982 132 V HN 0.692 nan 8.190 nan 0.000 0.443 133 T N 4.727 119.278 114.554 -0.005 0.000 2.728 133 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 133 T C 0.183 174.882 174.700 -0.001 0.000 0.940 133 T CA -0.140 61.958 62.100 -0.003 0.000 1.013 133 T CB 1.034 69.893 68.868 -0.015 0.000 0.912 133 T HN 0.897 nan 8.240 nan 0.000 0.484 134 A N 3.881 126.704 122.820 0.006 0.000 2.287 134 A HA 0.651 4.971 4.320 -0.000 0.000 0.317 134 A C 0.636 178.226 177.584 0.009 0.000 1.220 134 A CA -0.621 51.421 52.037 0.009 0.000 0.835 134 A CB 0.304 19.314 19.000 0.016 0.000 1.180 134 A HN 0.716 nan 8.150 nan 0.000 0.500 135 I N 1.824 122.398 120.570 0.006 0.000 3.172 135 I HA 0.130 4.300 4.170 -0.000 0.000 0.278 135 I C 0.644 176.767 176.117 0.010 0.000 1.174 135 I CA 0.927 62.230 61.300 0.004 0.000 1.445 135 I CB -0.643 37.356 38.000 -0.002 0.000 1.175 135 I HN 0.525 nan 8.210 nan 0.000 0.447 136 L N 1.007 122.238 121.223 0.014 0.000 2.350 136 L HA 0.154 4.494 4.340 -0.000 0.000 0.275 136 L C 1.430 178.317 176.870 0.029 0.000 1.099 136 L CA -0.401 54.450 54.840 0.018 0.000 0.808 136 L CB 1.427 43.497 42.059 0.018 0.000 1.149 136 L HN 0.041 nan 8.230 nan 0.000 0.442 137 L N 2.133 123.372 121.223 0.027 0.000 2.127 137 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 137 L C 2.051 178.959 176.870 0.064 0.000 1.089 137 L CA 1.936 56.798 54.840 0.037 0.000 0.757 137 L CB -0.355 41.715 42.059 0.019 0.000 0.899 137 L HN 0.643 nan 8.230 nan 0.000 0.434 138 E N -0.622 119.613 120.200 0.059 0.000 2.072 138 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 138 E C 2.094 178.764 176.600 0.117 0.000 0.985 138 E CA 1.767 58.221 56.400 0.091 0.000 0.801 138 E CB -0.624 29.112 29.700 0.061 0.000 0.750 138 E HN 0.511 nan 8.360 nan 0.000 0.452 139 T N 0.923 115.520 114.554 0.071 0.000 2.788 139 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 139 T C 1.588 176.318 174.700 0.050 0.000 1.044 139 T CA 1.289 63.419 62.100 0.050 0.000 1.139 139 T CB -0.143 68.742 68.868 0.027 0.000 0.867 139 T HN 0.100 nan 8.240 nan 0.000 0.454 140 K N 0.357 120.797 120.400 0.066 0.000 2.009 140 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 140 K C 1.962 178.610 176.600 0.080 0.000 1.049 140 K CA 1.534 57.858 56.287 0.062 0.000 0.929 140 K CB -0.377 32.166 32.500 0.073 0.000 0.714 140 K HN 0.254 nan 8.250 nan 0.000 0.440 141 F N 2.225 122.171 119.950 -0.007 0.000 2.060 141 F HA -0.207 4.320 4.527 -0.000 0.000 0.295 141 F C 2.481 178.277 175.800 -0.005 0.000 1.120 141 F CA 1.886 59.882 58.000 -0.006 0.000 1.205 141 F CB -0.428 38.569 39.000 -0.004 0.000 0.986 141 F HN 0.004 nan 8.300 nan 0.000 0.470 142 E N 1.390 121.601 120.200 0.019 0.000 2.114 142 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 142 E C 1.071 177.587 176.600 -0.140 0.000 1.008 142 E CA 1.074 57.428 56.400 -0.076 0.000 0.810 142 E CB -0.709 29.020 29.700 0.048 0.000 0.739 142 E HN 0.444 nan 8.360 nan 0.000 0.456 146 C N 2.116 121.343 119.300 -0.122 0.000 2.388 146 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 146 C C 2.545 177.547 174.990 0.020 0.000 1.210 146 C CA 1.232 60.227 59.018 -0.039 0.000 1.743 146 C CB -1.241 26.485 27.740 -0.023 0.000 2.047 146 C HN 0.456 nan 8.230 nan 0.000 0.458 147 L N 0.257 121.487 121.223 0.011 0.000 2.081 147 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 147 L C 2.828 179.809 176.870 0.185 0.000 1.080 147 L CA 1.782 56.689 54.840 0.112 0.000 0.754 147 L CB -0.768 41.260 42.059 -0.052 0.000 0.893 147 L HN 0.408 nan 8.230 nan 0.000 0.433 148 R N 0.169 120.695 120.500 0.044 0.000 2.092 148 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 148 R C 1.734 178.042 176.300 0.013 0.000 1.119 148 R CA 1.631 57.746 56.100 0.024 0.000 0.970 148 R CB -0.028 30.250 30.300 -0.035 0.000 0.864 148 R HN 0.294 nan 8.270 nan 0.000 0.440 149 D N 0.357 120.757 120.400 0.001 0.000 2.264 149 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 149 D C 1.220 177.513 176.300 -0.012 0.000 0.966 149 D CA 0.875 54.869 54.000 -0.010 0.000 0.864 149 D CB 0.112 40.904 40.800 -0.014 0.000 0.933 149 D HN 0.297 nan 8.370 nan 0.000 0.499 150 L N -0.611 120.627 121.223 0.025 0.000 2.629 150 L HA 0.257 4.596 4.340 -0.000 0.000 0.230 150 L C 1.245 177.973 176.870 -0.237 0.000 1.151 150 L CA 0.049 54.869 54.840 -0.032 0.000 0.924 150 L CB -0.140 42.005 42.059 0.142 0.000 1.137 150 L HN 0.073 nan 8.230 nan 0.000 0.457 151 G N -0.127 108.584 108.800 -0.149 0.000 2.147 151 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 151 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 151 G C 0.047 174.802 174.900 -0.242 0.000 1.005 151 G CA -0.210 44.768 45.100 -0.203 0.000 0.713 151 G HN 0.241 nan 8.290 nan 0.000 0.515 152 F N 0.527 120.455 119.950 -0.036 0.000 2.403 152 F HA 0.444 4.971 4.527 -0.000 0.000 0.326 152 F C 0.712 176.483 175.800 -0.049 0.000 1.081 152 F CA -0.758 57.219 58.000 -0.037 0.000 1.041 152 F CB 0.975 39.952 39.000 -0.039 0.000 1.234 152 F HN -0.076 nan 8.300 nan 0.000 0.503 153 D N 1.992 122.507 120.400 0.191 0.000 2.347 153 D HA 0.264 4.904 4.640 -0.000 0.000 0.235 153 D C -0.695 175.609 176.300 0.006 0.000 1.149 153 D CA 0.086 54.123 54.000 0.061 0.000 0.850 153 D CB 1.690 42.514 40.800 0.040 0.000 1.061 153 D HN 0.048 nan 8.370 nan 0.000 0.487 154 V N 3.831 123.714 119.914 -0.051 0.000 2.481 154 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 154 V C 0.478 176.420 176.094 -0.254 0.000 1.042 154 V CA -0.735 61.473 62.300 -0.153 0.000 0.928 154 V CB 1.529 33.281 31.823 -0.118 0.000 0.986 154 V HN 0.435 nan 8.190 nan 0.000 0.462 155 N N 3.376 121.779 118.700 -0.494 0.000 2.312 155 N HA 0.698 5.438 4.740 -0.000 0.000 0.296 155 N C -1.179 173.972 175.510 -0.597 0.000 1.193 155 N CA -0.478 52.194 53.050 -0.629 0.000 0.773 155 N CB 3.249 41.083 38.487 -1.089 0.000 1.435 155 N HN 0.698 nan 8.380 nan 0.000 0.484 156 I N -0.264 120.139 120.570 -0.278 0.000 2.722 156 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 156 I C -1.340 174.819 176.117 0.071 0.000 1.161 156 I CA -0.250 61.008 61.300 -0.069 0.000 1.032 156 I CB 2.208 40.179 38.000 -0.048 0.000 1.244 156 I HN 0.334 nan 8.210 nan 0.000 0.421 157 T N 5.561 120.205 114.554 0.151 0.000 2.949 157 T HA 0.331 4.681 4.350 -0.000 0.000 0.300 157 T C -0.956 173.791 174.700 0.079 0.000 0.988 157 T CA -0.506 61.672 62.100 0.131 0.000 0.993 157 T CB 1.432 70.404 68.868 0.174 0.000 0.984 157 T HN 0.465 nan 8.240 nan 0.000 0.442 158 E N 3.044 123.275 120.200 0.051 0.000 2.174 158 E HA 0.379 4.728 4.350 -0.000 0.000 0.282 158 E C -0.750 175.866 176.600 0.027 0.000 0.992 158 E CA -0.409 56.012 56.400 0.035 0.000 0.803 158 E CB 1.458 31.175 29.700 0.029 0.000 1.090 158 E HN 0.512 nan 8.360 nan 0.000 0.396 159 L N 3.900 125.135 121.223 0.020 0.000 2.305 159 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 159 L C 0.017 176.892 176.870 0.009 0.000 1.013 159 L CA -0.490 54.357 54.840 0.012 0.000 0.819 159 L CB 1.137 43.200 42.059 0.006 0.000 1.227 159 L HN 0.250 nan 8.230 nan 0.000 0.417 160 N N 5.313 124.018 118.700 0.008 0.000 2.564 160 N HA 0.466 5.206 4.740 -0.000 0.000 0.248 160 N C -0.903 174.610 175.510 0.005 0.000 0.986 160 N CA -0.343 52.711 53.050 0.006 0.000 0.921 160 N CB 2.044 40.535 38.487 0.007 0.000 1.136 160 N HN 0.384 nan 8.380 nan 0.000 0.509 161 I N 1.367 121.939 120.570 0.003 0.000 2.498 161 I HA 0.592 4.762 4.170 -0.000 0.000 0.301 161 I C 0.177 176.297 176.117 0.004 0.000 0.984 161 I CA -0.689 60.612 61.300 0.003 0.000 1.204 161 I CB 1.776 39.777 38.000 0.002 0.000 1.362 161 I HN 0.327 nan 8.210 nan 0.000 0.471 162 A N 5.729 128.552 122.820 0.004 0.000 2.398 162 A HA 0.816 5.136 4.320 -0.000 0.000 0.301 162 A C -0.735 176.852 177.584 0.005 0.000 1.041 162 A CA -0.740 51.300 52.037 0.004 0.000 0.711 162 A CB 1.230 20.232 19.000 0.004 0.000 1.240 162 A HN 0.716 nan 8.150 nan 0.000 0.420 163 R N 1.103 121.607 120.500 0.006 0.000 2.711 163 R HA 0.612 4.952 4.340 -0.000 0.000 0.284 163 R C 0.287 176.591 176.300 0.006 0.000 0.968 163 R CA -0.651 55.453 56.100 0.007 0.000 0.924 163 R CB 2.255 32.560 30.300 0.009 0.000 1.162 163 R HN 0.834 nan 8.270 nan 0.000 0.465 164 G N 1.320 110.123 108.800 0.006 0.000 2.415 164 G HA2 0.227 4.187 3.960 -0.000 0.000 0.269 164 G HA3 0.227 4.187 3.960 -0.000 0.000 0.269 164 G C -0.608 174.296 174.900 0.006 0.000 1.209 164 G CA -0.411 44.692 45.100 0.005 0.000 0.835 164 G HN 0.424 nan 8.290 nan 0.000 0.534 165 R N 1.736 122.239 120.500 0.006 0.000 2.393 165 R HA 0.556 4.896 4.340 -0.000 0.000 0.315 165 R C -0.111 176.192 176.300 0.005 0.000 0.952 165 R CA -0.693 55.410 56.100 0.006 0.000 0.842 165 R CB 1.230 31.534 30.300 0.007 0.000 1.163 165 R HN 0.570 nan 8.270 nan 0.000 0.450 166 A N 6.277 129.100 122.820 0.005 0.000 2.404 166 A HA 0.379 4.699 4.320 -0.000 0.000 0.273 166 A C -0.365 177.222 177.584 0.004 0.000 1.144 166 A CA -0.306 51.733 52.037 0.004 0.000 0.806 166 A CB 0.237 19.239 19.000 0.004 0.000 1.080 166 A HN 0.713 nan 8.150 nan 0.000 0.509 167 L N 1.275 122.500 121.223 0.004 0.000 2.299 167 L HA 0.387 4.727 4.340 -0.000 0.000 0.268 167 L C 0.522 177.394 176.870 0.003 0.000 1.012 167 L CA -1.071 53.772 54.840 0.003 0.000 0.816 167 L CB 0.933 42.994 42.059 0.003 0.000 1.355 167 L HN 0.642 nan 8.230 nan 0.000 0.457 168 D N 0.252 120.654 120.400 0.003 0.000 2.097 168 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 168 D C 1.941 178.242 176.300 0.002 0.000 0.984 168 D CA 1.403 55.404 54.000 0.002 0.000 0.826 168 D CB -0.012 40.790 40.800 0.002 0.000 0.973 168 D HN 0.473 nan 8.370 nan 0.000 0.460 169 R N 0.718 121.220 120.500 0.002 0.000 2.159 169 R HA 0.087 4.427 4.340 -0.000 0.000 0.237 169 R C 1.153 177.454 176.300 0.002 0.000 1.131 169 R CA 1.172 57.273 56.100 0.002 0.000 0.982 169 R CB -0.219 30.083 30.300 0.002 0.000 0.868 169 R HN 0.192 nan 8.270 nan 0.000 0.453 170 G N -0.949 107.852 108.800 0.002 0.000 2.340 170 G HA2 0.004 3.964 3.960 -0.000 0.000 0.282 170 G HA3 0.004 3.964 3.960 -0.000 0.000 0.282 170 G C -0.990 173.912 174.900 0.003 0.000 1.312 170 G CA -0.455 44.646 45.100 0.002 0.000 0.942 170 G HN 0.052 nan 8.290 nan 0.000 0.495 175 S N 4.774 120.476 115.700 0.004 0.000 2.580 175 S HA 0.604 5.074 4.470 -0.000 0.000 0.274 175 S C 0.093 174.695 174.600 0.003 0.000 1.329 175 S CA -0.703 57.499 58.200 0.004 0.000 1.036 175 S CB 0.856 64.058 63.200 0.003 0.000 0.919 175 S HN 0.552 nan 8.310 nan 0.000 0.515 176 R N 1.969 122.470 120.500 0.002 0.000 2.573 176 R HA 0.394 4.734 4.340 -0.000 0.000 0.272 176 R C -0.152 176.148 176.300 0.000 0.000 1.009 176 R CA -0.840 55.260 56.100 0.001 0.000 1.059 176 R CB 0.221 30.520 30.300 -0.001 0.000 1.112 176 R HN 0.550 nan 8.270 nan 0.000 0.517 177 N N 1.728 120.427 118.700 -0.001 0.000 2.482 177 N HA 0.204 4.944 4.740 -0.000 0.000 0.260 177 N C -2.264 173.247 175.510 0.001 0.000 1.236 177 N CA -1.326 51.724 53.050 0.000 0.000 0.938 177 N CB -0.194 38.292 38.487 -0.001 0.000 1.128 177 N HN 0.159 nan 8.380 nan 0.000 0.448 178 P HA 0.059 nan 4.420 nan 0.000 0.266 178 P C -0.735 176.568 177.300 0.006 0.000 1.195 178 P CA 0.086 63.189 63.100 0.006 0.000 0.768 178 P CB 0.612 32.317 31.700 0.009 0.000 0.838 179 V N 2.007 121.926 119.914 0.007 0.000 2.686 179 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 179 V C -0.128 175.975 176.094 0.015 0.000 1.065 179 V CA -0.793 61.510 62.300 0.006 0.000 0.894 179 V CB 1.895 33.717 31.823 -0.002 0.000 1.004 179 V HN 0.654 nan 8.190 nan 0.000 0.424 180 A N 5.349 128.182 122.820 0.020 0.000 2.324 180 A HA 0.940 5.260 4.320 -0.000 0.000 0.330 180 A C -0.966 176.643 177.584 0.041 0.000 1.165 180 A CA -0.582 51.475 52.037 0.033 0.000 0.813 180 A CB 1.045 20.064 19.000 0.033 0.000 1.197 180 A HN 0.800 nan 8.150 nan 0.000 0.484 181 L N 2.879 124.146 121.223 0.074 0.000 2.316 181 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 181 L C -1.290 175.689 176.870 0.182 0.000 1.006 181 L CA -0.479 54.425 54.840 0.106 0.000 0.836 181 L CB 1.322 43.438 42.059 0.096 0.000 1.221 181 L HN 0.554 nan 8.230 nan 0.000 0.418 182 I N 4.462 125.094 120.570 0.104 0.000 2.331 182 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 182 I C -0.383 175.781 176.117 0.077 0.000 0.998 182 I CA -0.226 61.090 61.300 0.028 0.000 1.267 182 I CB 0.772 38.748 38.000 -0.041 0.000 1.386 182 I HN 0.329 nan 8.210 nan 0.000 0.476 183 Y N 2.326 122.581 120.300 -0.075 0.000 2.524 183 Y HA 0.800 5.350 4.550 -0.000 0.000 0.347 183 Y C -0.194 175.642 175.900 -0.106 0.000 1.005 183 Y CA -1.378 56.664 58.100 -0.097 0.000 1.025 183 Y CB 0.863 39.282 38.460 -0.069 0.000 1.275 183 Y HN 0.546 nan 8.280 nan 0.000 0.460 184 T N -0.149 114.360 114.554 -0.075 0.000 2.882 184 T HA 0.613 4.962 4.350 -0.000 0.000 0.287 184 T C 0.648 175.374 174.700 0.043 0.000 0.992 184 T CA -0.214 61.811 62.100 -0.125 0.000 1.076 184 T CB 1.065 69.702 68.868 -0.386 0.000 0.961 184 T HN 1.208 nan 8.240 nan 0.000 0.490 185 G N 1.721 110.555 108.800 0.056 0.000 2.484 185 G HA2 0.414 4.374 3.960 -0.000 0.000 0.235 185 G HA3 0.414 4.374 3.960 -0.000 0.000 0.235 185 G C 0.195 175.164 174.900 0.115 0.000 1.282 185 G CA -0.698 44.462 45.100 0.100 0.000 0.857 185 G HN 0.849 nan 8.290 nan 0.000 0.571 186 V N 0.000 119.976 119.914 0.103 0.000 2.409 186 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 186 V CA 0.000 62.350 62.300 0.083 0.000 1.235 186 V CB 0.000 31.860 31.823 0.061 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556