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_A 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 0.000 176.100 176.117 -0.029 0.000 1.063 2 I CA 0.000 61.188 61.300 -0.186 0.000 1.566 2 I CB 0.000 37.656 38.000 -0.574 0.000 1.214 3 P HA 0.279 nan 4.420 nan 0.000 0.274 3 P C -0.048 177.356 177.300 0.173 0.000 1.237 3 P CA -0.101 63.040 63.100 0.068 0.000 0.793 3 P CB 1.004 32.723 31.700 0.032 0.000 0.977 4 D N 0.314 120.846 120.400 0.220 0.000 2.190 4 D HA -0.205 4.439 4.640 0.007 0.000 0.200 4 D C 1.119 177.576 176.300 0.262 0.000 0.992 4 D CA 1.714 55.893 54.000 0.298 0.000 0.854 4 D CB -0.420 40.460 40.800 0.133 0.000 0.936 4 D HN 0.485 nan 8.370 nan 0.000 0.462 5 D N 0.371 120.853 120.400 0.136 0.000 2.144 5 D HA -0.115 4.529 4.640 0.007 0.000 0.199 5 D C 1.163 177.504 176.300 0.069 0.000 0.984 5 D CA 0.839 54.891 54.000 0.088 0.000 0.834 5 D CB -0.083 40.746 40.800 0.048 0.000 0.955 5 D HN 0.349 nan 8.370 nan 0.000 0.465 6 E N -0.662 119.547 120.200 0.015 0.000 2.463 6 E HA 0.061 4.415 4.350 0.007 0.000 0.191 6 E C -0.392 176.140 176.600 -0.114 0.000 1.083 6 E CA -0.148 56.221 56.400 -0.051 0.000 0.872 6 E CB 0.120 29.780 29.700 -0.066 0.000 0.966 6 E HN 0.287 nan 8.360 nan 0.000 0.491 7 F N 0.639 120.645 119.950 0.093 0.000 2.421 7 F HA 0.326 4.857 4.527 0.007 0.000 0.337 7 F C 0.538 176.374 175.800 0.061 0.000 1.105 7 F CA -0.896 57.159 58.000 0.092 0.000 1.049 7 F CB 1.065 40.092 39.000 0.045 0.000 1.139 7 F HN -0.157 nan 8.300 nan 0.000 0.479 8 I N 4.823 125.546 120.570 0.256 0.000 2.347 8 I HA 0.079 4.253 4.170 0.007 0.000 0.294 8 I C -0.094 176.110 176.117 0.143 0.000 1.090 8 I CA -0.255 61.132 61.300 0.145 0.000 1.314 8 I CB 0.205 38.263 38.000 0.096 0.000 1.423 8 I HN 0.519 nan 8.210 nan 0.000 0.503 9 K N 4.742 125.207 120.400 0.108 0.000 2.155 9 K HA 0.356 4.680 4.320 0.007 0.000 0.237 9 K C -0.045 176.584 176.600 0.048 0.000 1.040 9 K CA -0.559 55.771 56.287 0.071 0.000 0.912 9 K CB 0.376 32.909 32.500 0.054 0.000 1.137 9 K HN 0.410 nan 8.250 nan 0.000 0.498 10 N N 0.330 119.048 118.700 0.031 0.000 2.503 10 N HA 0.212 4.956 4.740 0.007 0.000 0.287 10 N C -2.415 173.104 175.510 0.015 0.000 1.096 10 N CA -1.858 51.206 53.050 0.023 0.000 0.936 10 N CB 1.476 39.975 38.487 0.021 0.000 1.570 10 N HN 0.180 nan 8.380 nan 0.000 0.504 11 P HA -0.176 nan 4.420 nan 0.000 0.217 11 P C 0.759 178.063 177.300 0.006 0.000 1.148 11 P CA 1.428 64.533 63.100 0.009 0.000 0.834 11 P CB 0.234 31.940 31.700 0.009 0.000 0.783 12 S N -2.036 113.667 115.700 0.006 0.000 2.548 12 S HA 0.133 4.608 4.470 0.007 0.000 0.215 12 S C 0.706 175.307 174.600 0.001 0.000 0.976 12 S CA -0.335 57.867 58.200 0.004 0.000 0.908 12 S CB -0.392 62.811 63.200 0.005 0.000 0.781 12 S HN -0.085 nan 8.310 nan 0.000 0.519 13 V N 4.994 124.908 119.914 0.001 0.000 2.334 13 V HA 0.439 4.563 4.120 0.007 0.000 0.281 13 V C -2.219 173.866 176.094 -0.014 0.000 1.016 13 V CA -2.134 60.163 62.300 -0.005 0.000 0.832 13 V CB 1.221 33.043 31.823 -0.001 0.000 0.999 13 V HN 0.299 nan 8.190 nan 0.000 0.439 14 P HA 0.447 nan 4.420 nan 0.000 0.269 14 P C 0.228 177.496 177.300 -0.053 0.000 1.215 14 P CA 0.711 63.793 63.100 -0.029 0.000 0.780 14 P CB 1.300 32.984 31.700 -0.026 0.000 0.898 15 G N 1.786 110.547 108.800 -0.065 0.000 2.371 15 G HA2 0.065 4.029 3.960 0.007 0.000 0.663 15 G HA3 0.065 4.029 3.960 0.007 0.000 0.663 15 G C -3.329 171.503 174.900 -0.113 0.000 1.311 15 G CA -0.851 44.180 45.100 -0.115 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 0.387 177.549 177.300 -0.231 0.000 1.252 16 P CA -0.147 62.727 63.100 -0.376 0.000 0.802 16 P CB 0.306 31.508 31.700 -0.829 0.000 1.035 17 T N -0.561 113.852 114.554 -0.235 0.000 2.916 17 T HA 0.424 4.778 4.350 0.007 0.000 0.303 17 T C 0.820 175.458 174.700 -0.103 0.000 1.025 17 T CA -0.509 61.511 62.100 -0.134 0.000 1.142 17 T CB 0.068 68.867 68.868 -0.115 0.000 0.947 17 T HN 0.589 nan 8.240 nan 0.000 0.544 21 V N 1.489 121.393 119.914 -0.017 0.000 2.323 21 V HA -0.129 3.995 4.120 0.007 0.000 0.244 21 V C 2.061 178.135 176.094 -0.032 0.000 1.041 21 V CA 2.041 64.326 62.300 -0.025 0.000 1.025 21 V CB -0.411 31.396 31.823 -0.026 0.000 0.656 21 V HN 0.153 nan 8.190 nan 0.000 0.451 22 R N -0.832 119.650 120.500 -0.030 0.000 2.127 22 R HA -0.217 4.128 4.340 0.007 0.000 0.238 22 R C 2.389 178.673 176.300 -0.026 0.000 1.134 22 R CA 1.682 57.764 56.100 -0.030 0.000 0.975 22 R CB -0.958 29.330 30.300 -0.020 0.000 0.865 22 R HN 0.535 nan 8.270 nan 0.000 0.447 23 C N 0.661 119.949 119.300 -0.021 0.000 2.413 23 C HA -0.121 4.344 4.460 0.007 0.000 0.278 23 C C 2.572 177.538 174.990 -0.040 0.000 1.224 23 C CA 0.775 59.779 59.018 -0.024 0.000 1.732 23 C CB -0.940 26.789 27.740 -0.018 0.000 2.050 23 C HN 0.462 nan 8.230 nan 0.000 0.463 24 L N 1.015 122.209 121.223 -0.048 0.000 2.017 24 L HA 0.118 4.462 4.340 0.007 0.000 0.208 24 L C 1.315 178.125 176.870 -0.101 0.000 1.073 24 L CA 1.539 56.335 54.840 -0.074 0.000 0.745 24 L CB -0.876 41.141 42.059 -0.069 0.000 0.894 24 L HN 0.329 nan 8.230 nan 0.000 0.432 28 L N 2.348 123.471 121.223 -0.167 0.000 2.109 28 L HA 0.136 4.481 4.340 0.007 0.000 0.207 28 L C 3.025 179.815 176.870 -0.134 0.000 1.086 28 L CA 1.915 56.613 54.840 -0.237 0.000 0.760 28 L CB -0.550 41.259 42.059 -0.418 0.000 0.910 28 L HN 0.591 nan 8.230 nan 0.000 0.437 29 A N 0.124 122.887 122.820 -0.094 0.000 1.969 29 A HA -0.165 4.159 4.320 0.007 0.000 0.218 29 A C 0.953 178.516 177.584 -0.035 0.000 1.169 29 A CA 0.826 52.833 52.037 -0.052 0.000 0.635 29 A CB -0.423 18.553 19.000 -0.040 0.000 0.810 29 A HN 0.646 nan 8.150 nan 0.000 0.445 30 E N -1.367 118.808 120.200 -0.041 0.000 2.246 30 E HA -0.174 4.180 4.350 0.007 0.000 0.173 30 E C -2.314 174.277 176.600 -0.014 0.000 1.532 30 E CA 0.297 56.681 56.400 -0.027 0.000 0.672 30 E CB -2.393 27.294 29.700 -0.023 0.000 1.078 30 E HN 0.430 nan 8.360 nan 0.000 0.338 31 P HA 0.187 nan 4.420 nan 0.000 0.266 31 P C 0.311 177.610 177.300 -0.002 0.000 1.193 31 P CA 0.686 63.782 63.100 -0.005 0.000 0.770 31 P CB 0.951 32.647 31.700 -0.007 0.000 0.836 32 G N 1.186 109.988 108.800 0.003 0.000 2.482 32 G HA2 0.288 4.252 3.960 0.007 0.000 0.317 32 G HA3 0.288 4.252 3.960 0.007 0.000 0.317 32 G C 0.221 175.124 174.900 0.005 0.000 1.241 32 G CA -0.717 44.386 45.100 0.004 0.000 0.967 32 G HN 0.238 nan 8.290 nan 0.000 0.482 33 K N 0.555 120.957 120.400 0.004 0.000 2.442 33 K HA -0.047 4.277 4.320 0.007 0.000 0.199 33 K C 1.239 177.843 176.600 0.007 0.000 1.044 33 K CA 0.870 57.159 56.287 0.004 0.000 0.941 33 K CB 0.227 32.728 32.500 0.002 0.000 0.759 33 K HN 0.328 nan 8.250 nan 0.000 0.472 34 N N 0.628 119.335 118.700 0.011 0.000 2.203 34 N HA 0.008 4.752 4.740 0.007 0.000 0.207 34 N C -0.766 174.757 175.510 0.022 0.000 1.130 34 N CA 0.203 53.263 53.050 0.015 0.000 0.861 34 N CB 0.575 39.071 38.487 0.015 0.000 1.005 34 N HN 0.089 nan 8.380 nan 0.000 0.507 35 D N 0.616 121.029 120.400 0.021 0.000 2.302 35 D HA 0.172 4.816 4.640 0.007 0.000 0.248 35 D C 0.049 176.373 176.300 0.041 0.000 1.094 35 D CA -0.059 53.958 54.000 0.029 0.000 0.897 35 D CB 2.311 43.124 40.800 0.022 0.000 1.200 35 D HN -0.248 nan 8.370 nan 0.000 0.429 36 V N 1.766 121.717 119.914 0.061 0.000 2.394 36 V HA 0.627 4.751 4.120 0.007 0.000 0.282 36 V C 0.307 176.464 176.094 0.105 0.000 1.031 36 V CA -0.522 61.841 62.300 0.105 0.000 0.881 36 V CB 1.175 33.082 31.823 0.140 0.000 0.982 36 V HN 0.679 nan 8.190 nan 0.000 0.451 37 A N 4.514 127.405 122.820 0.118 0.000 2.384 37 A HA 0.913 5.237 4.320 0.007 0.000 0.312 37 A C -0.994 176.684 177.584 0.158 0.000 1.113 37 A CA -0.691 51.404 52.037 0.098 0.000 0.779 37 A CB 2.152 21.182 19.000 0.051 0.000 1.307 37 A HN 0.886 nan 8.150 nan 0.000 0.436 38 V N 1.050 121.031 119.914 0.112 0.000 2.638 38 V HA 0.615 4.739 4.120 0.007 0.000 0.306 38 V C -1.762 174.371 176.094 0.065 0.000 1.052 38 V CA -0.490 61.885 62.300 0.125 0.000 0.885 38 V CB 1.886 33.762 31.823 0.088 0.000 0.999 38 V HN 0.957 nan 8.190 nan 0.000 0.424 39 D N 5.245 125.683 120.400 0.063 0.000 2.461 39 D HA 0.376 5.020 4.640 0.007 0.000 0.240 39 D C -0.616 175.700 176.300 0.027 0.000 1.094 39 D CA -0.102 53.916 54.000 0.030 0.000 0.868 39 D CB 1.554 42.366 40.800 0.019 0.000 1.062 39 D HN 0.356 nan 8.370 nan 0.000 0.530 40 V N 3.201 123.125 119.914 0.016 0.000 2.488 40 V HA 0.555 4.679 4.120 0.007 0.000 0.277 40 V C 1.310 177.406 176.094 0.003 0.000 1.046 40 V CA 0.122 62.429 62.300 0.012 0.000 0.986 40 V CB 0.883 32.709 31.823 0.006 0.000 0.989 40 V HN 0.866 nan 8.190 nan 0.000 0.475 41 G N 3.695 112.498 108.800 0.004 0.000 2.417 41 G HA2 -0.227 3.737 3.960 0.007 0.000 0.291 41 G HA3 -0.227 3.737 3.960 0.007 0.000 0.291 41 G C 0.622 175.516 174.900 -0.011 0.000 1.094 41 G CA 0.050 45.148 45.100 -0.004 0.000 1.146 41 G HN 1.434 nan 8.290 nan 0.000 0.519 42 C N -0.107 119.189 119.300 -0.006 0.000 2.466 42 C HA 0.467 4.932 4.460 0.007 0.000 0.283 42 C C 2.717 177.687 174.990 -0.033 0.000 1.472 42 C CA 0.426 59.436 59.018 -0.015 0.000 1.765 42 C CB -1.390 26.351 27.740 0.001 0.000 1.724 42 C HN 2.458 nan 8.230 nan 0.000 0.560 43 G N 1.623 110.404 108.800 -0.031 0.000 2.652 43 G HA2 -0.379 3.585 3.960 0.007 0.000 0.318 43 G HA3 -0.379 3.585 3.960 0.007 0.000 0.318 43 G C 0.874 175.746 174.900 -0.045 0.000 1.295 43 G CA 1.493 46.567 45.100 -0.043 0.000 0.999 43 G HN 0.579 nan 8.290 nan 0.000 0.548 44 T N 1.385 115.889 114.554 -0.084 0.000 3.007 44 T HA 0.303 4.657 4.350 0.007 0.000 0.270 44 T C 2.124 176.791 174.700 -0.055 0.000 1.107 44 T CA 2.265 64.319 62.100 -0.076 0.000 1.118 44 T CB -0.396 68.383 68.868 -0.148 0.000 0.889 44 T HN 2.405 nan 8.240 nan 0.000 0.506 45 G N 0.070 108.816 108.800 -0.090 0.000 2.184 45 G HA2 -0.161 3.804 3.960 0.007 0.000 0.206 45 G HA3 -0.161 3.804 3.960 0.007 0.000 0.206 45 G C 1.063 175.929 174.900 -0.057 0.000 0.995 45 G CA 0.115 45.205 45.100 -0.016 0.000 0.651 45 G HN 0.609 nan 8.290 nan 0.000 0.511 46 G N 0.654 109.263 108.800 -0.319 0.000 2.631 46 G HA2 -0.182 3.782 3.960 0.007 0.000 0.219 46 G HA3 -0.182 3.782 3.960 0.007 0.000 0.219 46 G C 1.814 176.669 174.900 -0.076 0.000 1.214 46 G CA 2.623 47.498 45.100 -0.374 0.000 0.785 46 G HN 1.091 nan 8.290 nan 0.000 0.596 47 V N 0.839 120.706 119.914 -0.078 0.000 2.515 47 V HA -0.153 3.972 4.120 0.007 0.000 0.250 47 V C 3.147 179.239 176.094 -0.003 0.000 1.058 47 V CA 2.279 64.560 62.300 -0.032 0.000 1.064 47 V CB -0.886 30.914 31.823 -0.038 0.000 0.675 47 V HN 0.438 nan 8.190 nan 0.000 0.461 48 T N 0.495 115.051 114.554 0.003 0.000 2.708 48 T HA -0.130 4.225 4.350 0.007 0.000 0.266 48 T C 1.955 176.674 174.700 0.032 0.000 1.037 48 T CA 1.220 63.330 62.100 0.017 0.000 1.146 48 T CB -0.246 68.635 68.868 0.022 0.000 0.865 48 T HN 0.140 nan 8.240 nan 0.000 0.435 49 L N 1.302 122.565 121.223 0.067 0.000 1.971 49 L HA -0.117 4.227 4.340 0.007 0.000 0.215 49 L C 2.742 179.631 176.870 0.033 0.000 1.072 49 L CA 1.913 56.797 54.840 0.074 0.000 0.758 49 L CB -1.110 41.038 42.059 0.148 0.000 0.889 49 L HN 0.275 nan 8.230 nan 0.000 0.433 50 E N -0.109 120.112 120.200 0.036 0.000 2.118 50 E HA -0.206 4.148 4.350 0.007 0.000 0.195 50 E C 2.356 178.957 176.600 0.003 0.000 0.992 50 E CA 0.976 57.384 56.400 0.013 0.000 0.804 50 E CB -0.323 29.384 29.700 0.012 0.000 0.741 50 E HN 0.477 nan 8.360 nan 0.000 0.458 51 L N 0.226 121.451 121.223 0.004 0.000 2.072 51 L HA -0.074 4.270 4.340 0.007 0.000 0.205 51 L C 2.526 179.394 176.870 -0.003 0.000 1.079 51 L CA 0.853 55.693 54.840 -0.001 0.000 0.752 51 L CB -0.538 41.522 42.059 0.001 0.000 0.906 51 L HN 0.055 nan 8.230 nan 0.000 0.436 52 A N 0.553 123.372 122.820 -0.001 0.000 1.903 52 A HA -0.243 4.081 4.320 0.007 0.000 0.219 52 A C 2.247 179.827 177.584 -0.006 0.000 1.191 52 A CA 2.114 54.147 52.037 -0.007 0.000 0.638 52 A CB -1.393 17.608 19.000 0.002 0.000 0.823 52 A HN 0.472 nan 8.150 nan 0.000 0.451 53 G N -1.764 107.035 108.800 -0.003 0.000 2.776 53 G HA2 0.038 4.002 3.960 0.007 0.000 0.209 53 G HA3 0.038 4.002 3.960 0.007 0.000 0.209 53 G C 1.426 176.323 174.900 -0.006 0.000 1.145 53 G CA 0.674 45.771 45.100 -0.004 0.000 0.791 53 G HN 0.618 nan 8.290 nan 0.000 0.530 54 R N -0.962 119.534 120.500 -0.006 0.000 2.517 54 R HA 0.248 4.592 4.340 0.007 0.000 0.265 54 R C 0.143 176.441 176.300 -0.003 0.000 0.921 54 R CA 0.118 56.215 56.100 -0.005 0.000 1.054 54 R CB 1.002 31.298 30.300 -0.007 0.000 1.340 54 R HN 0.299 nan 8.270 nan 0.000 0.551 55 V N -2.003 117.909 119.914 -0.004 0.000 3.103 55 V HA 0.443 4.567 4.120 0.007 0.000 0.318 55 V C 1.018 177.109 176.094 -0.004 0.000 1.114 55 V CA -1.065 61.235 62.300 0.000 0.000 1.020 55 V CB 2.375 34.201 31.823 0.006 0.000 1.085 55 V HN -0.064 nan 8.190 nan 0.000 0.446 56 R N 0.273 120.774 120.500 0.002 0.000 2.075 56 R HA 0.104 4.448 4.340 0.007 0.000 0.230 56 R C 0.904 177.191 176.300 -0.022 0.000 1.140 56 R CA 1.416 57.515 56.100 -0.002 0.000 0.928 56 R CB 0.057 30.364 30.300 0.012 0.000 0.834 56 R HN 0.788 nan 8.270 nan 0.000 0.429 57 R N -0.796 119.691 120.500 -0.020 0.000 2.744 57 R HA 0.440 4.784 4.340 0.007 0.000 0.279 57 R C -1.902 174.338 176.300 -0.101 0.000 0.977 57 R CA -0.692 55.350 56.100 -0.097 0.000 0.906 57 R CB 2.349 32.582 30.300 -0.111 0.000 1.197 57 R HN 0.024 nan 8.270 nan 0.000 0.463 58 V N 4.411 124.196 119.914 -0.216 0.000 2.525 58 V HA 0.423 4.547 4.120 0.007 0.000 0.299 58 V C -1.274 174.663 176.094 -0.261 0.000 1.034 58 V CA -0.768 61.455 62.300 -0.128 0.000 0.863 58 V CB 1.586 33.373 31.823 -0.061 0.000 0.999 58 V HN 0.652 nan 8.190 nan 0.000 0.423 59 Y N 2.971 123.274 120.300 0.005 0.000 2.385 59 Y HA 0.681 5.234 4.550 0.006 0.000 0.341 59 Y C 0.634 176.537 175.900 0.004 0.000 0.965 59 Y CA -0.397 57.706 58.100 0.006 0.000 1.180 59 Y CB 1.574 40.037 38.460 0.005 0.000 1.139 59 Y HN 0.724 nan 8.280 nan 0.000 0.502 60 A N 5.763 128.636 122.820 0.089 0.000 2.260 60 A HA 0.760 5.084 4.320 0.007 0.000 0.308 60 A C -0.550 177.075 177.584 0.068 0.000 1.254 60 A CA -0.488 51.586 52.037 0.062 0.000 0.874 60 A CB 0.092 19.110 19.000 0.029 0.000 1.153 60 A HN 0.790 nan 8.150 nan 0.000 0.527 61 I N 1.750 122.354 120.570 0.057 0.000 2.646 61 I HA 0.544 4.718 4.170 0.007 0.000 0.299 61 I C -0.858 175.275 176.117 0.026 0.000 1.036 61 I CA -0.524 60.803 61.300 0.045 0.000 1.074 61 I CB 2.342 40.368 38.000 0.043 0.000 1.258 61 I HN 0.589 nan 8.210 nan 0.000 0.430 62 D N 3.032 123.444 120.400 0.021 0.000 2.747 62 D HA 0.212 4.856 4.640 0.007 0.000 0.218 62 D C 0.253 176.560 176.300 0.013 0.000 1.230 62 D CA -0.543 53.465 54.000 0.013 0.000 0.774 62 D CB 1.874 42.679 40.800 0.010 0.000 1.667 62 D HN 0.433 nan 8.370 nan 0.000 0.499 63 R N 1.025 121.530 120.500 0.009 0.000 2.080 63 R HA -0.112 4.232 4.340 0.007 0.000 0.236 63 R C 0.900 177.205 176.300 0.008 0.000 1.137 63 R CA 0.727 56.832 56.100 0.009 0.000 0.943 63 R CB -0.318 29.986 30.300 0.006 0.000 0.846 63 R HN 0.280 nan 8.270 nan 0.000 0.431 64 N N 1.475 120.180 118.700 0.007 0.000 2.438 64 N HA -0.015 4.729 4.740 0.007 0.000 0.267 64 N C -2.039 173.477 175.510 0.009 0.000 1.222 64 N CA -1.427 51.627 53.050 0.007 0.000 0.930 64 N CB 1.227 39.717 38.487 0.004 0.000 1.083 64 N HN -0.157 nan 8.380 nan 0.000 0.476 65 P HA -0.100 nan 4.420 nan 0.000 0.217 65 P C 0.701 178.008 177.300 0.012 0.000 1.150 65 P CA 1.067 64.174 63.100 0.011 0.000 0.832 65 P CB 0.314 32.020 31.700 0.010 0.000 0.787 66 E N -0.203 120.003 120.200 0.011 0.000 2.153 66 E HA -0.141 4.214 4.350 0.007 0.000 0.194 66 E C 2.006 178.614 176.600 0.014 0.000 0.988 66 E CA 1.398 57.805 56.400 0.012 0.000 0.811 66 E CB -0.914 28.792 29.700 0.010 0.000 0.746 66 E HN 0.220 nan 8.360 nan 0.000 0.466 67 A N 1.231 124.058 122.820 0.011 0.000 1.873 67 A HA -0.120 4.204 4.320 0.007 0.000 0.215 67 A C 2.224 179.817 177.584 0.016 0.000 1.186 67 A CA 0.929 52.972 52.037 0.010 0.000 0.616 67 A CB -0.451 18.551 19.000 0.003 0.000 0.823 67 A HN 0.116 nan 8.150 nan 0.000 0.442 68 I N -0.270 120.310 120.570 0.016 0.000 2.361 68 I HA -0.157 4.017 4.170 0.007 0.000 0.251 68 I C 2.741 178.871 176.117 0.023 0.000 1.133 68 I CA 1.605 62.917 61.300 0.020 0.000 1.413 68 I CB -0.328 37.684 38.000 0.019 0.000 1.073 68 I HN 0.349 nan 8.210 nan 0.000 0.424 69 S N -0.639 115.073 115.700 0.021 0.000 2.345 69 S HA -0.185 4.289 4.470 0.007 0.000 0.220 69 S C 2.157 176.776 174.600 0.031 0.000 1.031 69 S CA 2.200 60.413 58.200 0.022 0.000 0.996 69 S CB -0.400 62.811 63.200 0.018 0.000 0.882 69 S HN 0.490 nan 8.310 nan 0.000 0.445 70 T N 1.231 115.805 114.554 0.034 0.000 2.746 70 T HA -0.063 4.291 4.350 0.007 0.000 0.267 70 T C 1.914 176.655 174.700 0.070 0.000 1.039 70 T CA 1.840 63.970 62.100 0.050 0.000 1.142 70 T CB -0.867 68.027 68.868 0.044 0.000 0.866 70 T HN 0.480 nan 8.240 nan 0.000 0.444 71 T N 1.357 115.945 114.554 0.056 0.000 2.788 71 T HA -0.038 4.316 4.350 0.007 0.000 0.268 71 T C 1.086 175.830 174.700 0.072 0.000 1.044 71 T CA 0.900 63.042 62.100 0.069 0.000 1.139 71 T CB -0.194 68.700 68.868 0.043 0.000 0.867 71 T HN 0.473 nan 8.240 nan 0.000 0.454 75 L N 2.168 123.476 121.223 0.141 0.000 2.017 75 L HA -0.088 4.256 4.340 0.007 0.000 0.208 75 L C 2.316 179.227 176.870 0.068 0.000 1.073 75 L CA 1.628 56.534 54.840 0.110 0.000 0.745 75 L CB -0.294 41.804 42.059 0.065 0.000 0.894 75 L HN 0.159 nan 8.230 nan 0.000 0.432 76 Q N -0.633 119.185 119.800 0.029 0.000 2.084 76 Q HA -0.180 4.165 4.340 0.007 0.000 0.202 76 Q C 2.327 178.288 176.000 -0.065 0.000 0.978 76 Q CA 1.109 56.906 55.803 -0.011 0.000 0.844 76 Q CB -0.105 28.625 28.738 -0.013 0.000 0.898 76 Q HN 0.301 nan 8.270 nan 0.000 0.426 77 R N 0.218 120.643 120.500 -0.126 0.000 2.127 77 R HA -0.101 4.244 4.340 0.007 0.000 0.238 77 R C 1.111 177.118 176.300 -0.487 0.000 1.134 77 R CA 1.255 57.158 56.100 -0.327 0.000 0.975 77 R CB -0.446 29.555 30.300 -0.498 0.000 0.865 77 R HN 0.505 nan 8.270 nan 0.000 0.447 78 H N -1.092 117.943 119.070 -0.057 0.000 2.505 78 H HA 0.214 4.775 4.556 0.008 0.000 0.286 78 H C 0.741 176.045 175.328 -0.039 0.000 1.072 78 H CA 0.340 56.351 56.048 -0.063 0.000 1.141 78 H CB 0.438 30.148 29.762 -0.088 0.000 1.550 78 H HN 0.306 nan 8.280 nan 0.000 0.547 79 G N 1.744 110.551 108.800 0.012 0.000 2.321 79 G HA2 -0.298 3.666 3.960 0.007 0.000 0.287 79 G HA3 -0.298 3.666 3.960 0.007 0.000 0.287 79 G C 0.192 175.105 174.900 0.022 0.000 1.018 79 G CA 0.634 45.739 45.100 0.009 0.000 0.855 79 G HN 0.303 nan 8.290 nan 0.000 0.507 80 L N -2.305 118.942 121.223 0.039 0.000 2.421 80 L HA 0.826 5.170 4.340 0.007 0.000 0.267 80 L C 1.799 178.680 176.870 0.018 0.000 1.036 80 L CA -0.151 54.706 54.840 0.028 0.000 0.829 80 L CB 1.383 43.467 42.059 0.041 0.000 1.437 80 L HN 0.752 nan 8.230 nan 0.000 0.488 81 G N -0.769 108.034 108.800 0.005 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 0.473 175.360 174.900 -0.021 0.000 0.996 81 G CA 0.383 45.480 45.100 -0.006 0.000 0.632 81 G HN 0.684 nan 8.290 nan 0.000 0.503 82 D N 1.162 121.551 120.400 -0.019 0.000 2.117 82 D HA -0.042 4.602 4.640 0.007 0.000 0.197 82 D C 1.937 178.212 176.300 -0.042 0.000 0.987 82 D CA 1.534 55.519 54.000 -0.024 0.000 0.829 82 D CB -0.022 40.768 40.800 -0.017 0.000 0.961 82 D HN 0.595 nan 8.370 nan 0.000 0.460 83 N N 0.361 119.032 118.700 -0.049 0.000 2.376 83 N HA 0.017 4.761 4.740 0.007 0.000 0.249 83 N C -1.065 174.373 175.510 -0.120 0.000 1.140 83 N CA -0.026 52.977 53.050 -0.078 0.000 0.870 83 N CB 0.439 38.890 38.487 -0.060 0.000 1.124 83 N HN -0.057 nan 8.380 nan 0.000 0.505 84 V N 0.657 120.505 119.914 -0.110 0.000 2.443 84 V HA 0.300 4.424 4.120 0.007 0.000 0.293 84 V C -0.209 175.803 176.094 -0.137 0.000 1.021 84 V CA -0.622 61.600 62.300 -0.130 0.000 0.848 84 V CB 1.564 33.349 31.823 -0.062 0.000 0.998 84 V HN 0.127 nan 8.190 nan 0.000 0.424 85 T N 7.035 121.452 114.554 -0.227 0.000 2.794 85 T HA 0.488 4.842 4.350 0.007 0.000 0.304 85 T C 0.306 174.985 174.700 -0.034 0.000 0.973 85 T CA -0.065 61.948 62.100 -0.146 0.000 0.972 85 T CB -0.002 68.719 68.868 -0.246 0.000 0.952 85 T HN 0.317 nan 8.240 nan 0.000 0.509 89 G N 1.972 110.781 108.800 0.016 0.000 2.631 89 G HA2 -0.149 3.815 3.960 0.007 0.000 0.504 89 G HA3 -0.149 3.815 3.960 0.007 0.000 0.504 89 G C -0.745 174.162 174.900 0.012 0.000 1.306 89 G CA -0.265 44.843 45.100 0.013 0.000 0.897 89 G HN 0.618 nan 8.290 nan 0.000 0.520 90 D N 0.634 121.039 120.400 0.009 0.000 2.581 90 D HA 0.442 5.086 4.640 0.007 0.000 0.238 90 D C 1.642 177.946 176.300 0.007 0.000 1.145 90 D CA 1.530 55.534 54.000 0.007 0.000 0.866 90 D CB 0.825 41.628 40.800 0.005 0.000 1.151 90 D HN 1.187 nan 8.370 nan 0.000 0.500 91 A N 5.568 128.392 122.820 0.006 0.000 1.903 91 A HA -0.148 4.176 4.320 0.007 0.000 0.219 91 A C -0.427 177.157 177.584 0.000 0.000 1.191 91 A CA 1.295 53.335 52.037 0.005 0.000 0.638 91 A CB -1.334 17.669 19.000 0.005 0.000 0.823 91 A HN 0.612 nan 8.150 nan 0.000 0.451 92 P HA -0.108 nan 4.420 nan 0.000 0.216 92 P C 1.190 178.486 177.300 -0.006 0.000 1.153 92 P CA 1.381 64.478 63.100 -0.004 0.000 0.844 92 P CB -0.053 31.646 31.700 -0.001 0.000 0.787 93 E N -0.234 119.964 120.200 -0.003 0.000 2.051 93 E HA -0.153 4.201 4.350 0.007 0.000 0.192 93 E C 2.121 178.716 176.600 -0.008 0.000 0.991 93 E CA 1.256 57.653 56.400 -0.004 0.000 0.799 93 E CB -0.654 29.046 29.700 0.000 0.000 0.748 93 E HN 0.127 nan 8.360 nan 0.000 0.449 94 A N 1.464 124.282 122.820 -0.003 0.000 1.883 94 A HA -0.180 4.144 4.320 0.007 0.000 0.217 94 A C 2.229 179.797 177.584 -0.026 0.000 1.186 94 A CA 1.158 53.194 52.037 -0.003 0.000 0.624 94 A CB -0.791 18.216 19.000 0.012 0.000 0.822 94 A HN 0.153 nan 8.150 nan 0.000 0.444 95 L N -0.693 120.513 121.223 -0.029 0.000 2.187 95 L HA -0.270 4.074 4.340 0.007 0.000 0.213 95 L C 2.504 179.333 176.870 -0.068 0.000 1.100 95 L CA 1.146 55.955 54.840 -0.052 0.000 0.765 95 L CB -0.474 41.566 42.059 -0.032 0.000 0.904 95 L HN 0.533 nan 8.230 nan 0.000 0.437 96 C N -0.460 118.812 119.300 -0.046 0.000 2.446 96 C HA -0.098 4.366 4.460 0.007 0.000 0.279 96 C C 2.345 177.300 174.990 -0.058 0.000 1.366 96 C CA 0.385 59.376 59.018 -0.045 0.000 1.763 96 C CB -0.758 26.966 27.740 -0.027 0.000 1.929 96 C HN 0.419 nan 8.230 nan 0.000 0.509 97 K N 0.349 120.713 120.400 -0.061 0.000 2.487 97 K HA 0.214 4.538 4.320 0.007 0.000 0.192 97 K C 0.291 176.816 176.600 -0.125 0.000 1.027 97 K CA 0.445 56.695 56.287 -0.061 0.000 1.054 97 K CB 0.099 32.582 32.500 -0.029 0.000 0.824 97 K HN 0.522 nan 8.250 nan 0.000 0.510 98 I N 1.408 121.853 120.570 -0.209 0.000 2.676 98 I HA 0.218 4.392 4.170 0.007 0.000 0.309 98 I C -2.181 173.751 176.117 -0.307 0.000 0.990 98 I CA -2.766 58.273 61.300 -0.435 0.000 1.168 98 I CB 1.458 39.142 38.000 -0.527 0.000 1.343 98 I HN -0.205 nan 8.210 nan 0.000 0.482 99 P HA 0.140 nan 4.420 nan 0.000 0.289 99 P C -1.283 175.944 177.300 -0.121 0.000 1.299 99 P CA -0.475 62.537 63.100 -0.146 0.000 0.766 99 P CB 0.423 32.084 31.700 -0.064 0.000 1.226 100 D N -0.454 119.915 120.400 -0.051 0.000 2.399 100 D HA 0.204 4.848 4.640 0.007 0.000 0.241 100 D C 0.124 176.419 176.300 -0.009 0.000 1.133 100 D CA 0.402 54.385 54.000 -0.027 0.000 0.890 100 D CB -0.014 40.784 40.800 -0.005 0.000 1.201 100 D HN 0.153 nan 8.370 nan 0.000 0.432 101 I N -1.387 119.184 120.570 0.002 0.000 2.648 101 I HA 0.381 4.555 4.170 0.007 0.000 0.304 101 I C 0.612 176.750 176.117 0.034 0.000 1.009 101 I CA -0.758 60.557 61.300 0.026 0.000 1.114 101 I CB 1.844 39.856 38.000 0.021 0.000 1.293 101 I HN 0.099 nan 8.210 nan 0.000 0.449 102 D N 2.731 123.155 120.400 0.040 0.000 2.394 102 D HA 0.325 4.969 4.640 0.007 0.000 0.226 102 D C 0.302 176.619 176.300 0.028 0.000 0.990 102 D CA 1.214 55.235 54.000 0.036 0.000 0.902 102 D CB 1.057 41.877 40.800 0.034 0.000 1.038 102 D HN 0.370 nan 8.370 nan 0.000 0.499 103 I N 0.699 121.285 120.570 0.027 0.000 2.545 103 I HA 0.451 4.625 4.170 0.007 0.000 0.292 103 I C -0.923 175.202 176.117 0.013 0.000 1.040 103 I CA -0.834 60.474 61.300 0.013 0.000 1.068 103 I CB 2.446 40.453 38.000 0.012 0.000 1.251 103 I HN -0.210 nan 8.210 nan 0.000 0.424 104 A N 5.870 128.686 122.820 -0.007 0.000 2.357 104 A HA 0.755 5.080 4.320 0.007 0.000 0.295 104 A C -1.137 176.436 177.584 -0.019 0.000 1.121 104 A CA -0.488 51.543 52.037 -0.009 0.000 0.742 104 A CB 1.397 20.384 19.000 -0.023 0.000 1.181 104 A HN 0.404 nan 8.150 nan 0.000 0.454 105 V N 3.485 123.394 119.914 -0.009 0.000 2.357 105 V HA 0.386 4.510 4.120 0.007 0.000 0.284 105 V C -0.390 175.697 176.094 -0.013 0.000 1.018 105 V CA -0.418 61.873 62.300 -0.015 0.000 0.841 105 V CB 1.478 33.292 31.823 -0.014 0.000 0.991 105 V HN 0.629 nan 8.190 nan 0.000 0.437 106 V N 4.997 124.900 119.914 -0.019 0.000 2.313 106 V HA 0.537 4.661 4.120 0.007 0.000 0.278 106 V C 0.944 177.029 176.094 -0.015 0.000 1.017 106 V CA 0.357 62.648 62.300 -0.016 0.000 0.823 106 V CB 0.918 32.728 31.823 -0.021 0.000 1.010 106 V HN 0.902 nan 8.190 nan 0.000 0.443 107 G N 3.535 112.327 108.800 -0.014 0.000 2.729 107 G HA2 0.168 4.132 3.960 0.007 0.000 0.211 107 G HA3 0.168 4.132 3.960 0.007 0.000 0.211 107 G C 1.038 175.931 174.900 -0.012 0.000 1.182 107 G CA 0.395 45.485 45.100 -0.017 0.000 0.851 107 G HN 0.881 nan 8.290 nan 0.000 0.607 108 G N 1.467 110.260 108.800 -0.011 0.000 2.298 108 G HA2 0.269 4.233 3.960 0.007 0.000 0.284 108 G HA3 0.269 4.233 3.960 0.007 0.000 0.284 108 G C 1.379 176.277 174.900 -0.003 0.000 1.013 108 G CA 0.801 45.897 45.100 -0.007 0.000 1.365 108 G HN 0.611 nan 8.290 nan 0.000 0.415 109 S N 2.785 118.484 115.700 -0.002 0.000 2.372 109 S HA -0.128 4.347 4.470 0.007 0.000 0.227 109 S C 2.371 176.974 174.600 0.004 0.000 1.044 109 S CA 1.086 59.287 58.200 0.002 0.000 1.050 109 S CB -0.855 62.349 63.200 0.006 0.000 0.901 109 S HN 2.007 nan 8.310 nan 0.000 0.447 110 G N 1.577 110.379 108.800 0.003 0.000 2.439 110 G HA2 0.006 3.970 3.960 0.007 0.000 0.305 110 G HA3 0.006 3.970 3.960 0.007 0.000 0.305 110 G C 1.312 176.215 174.900 0.006 0.000 0.966 110 G CA 0.988 46.091 45.100 0.004 0.000 0.890 110 G HN 1.719 nan 8.290 nan 0.000 0.513 111 G N 0.393 109.198 108.800 0.008 0.000 4.861 111 G HA2 -0.436 3.528 3.960 0.007 0.000 0.226 111 G HA3 -0.436 3.528 3.960 0.007 0.000 0.226 111 G C 1.085 175.991 174.900 0.011 0.000 1.350 111 G CA 1.173 46.279 45.100 0.011 0.000 1.018 111 G HN 1.839 nan 8.290 nan 0.000 0.712 112 E N 2.326 122.531 120.200 0.008 0.000 2.413 112 E HA 0.163 4.517 4.350 0.007 0.000 0.204 112 E C 2.024 178.627 176.600 0.006 0.000 1.275 112 E CA 0.725 57.130 56.400 0.007 0.000 1.090 112 E CB -0.068 29.636 29.700 0.006 0.000 1.145 112 E HN 0.634 nan 8.360 nan 0.000 0.472 113 L N 1.056 122.283 121.223 0.006 0.000 2.012 113 L HA -0.287 4.057 4.340 0.007 0.000 0.210 113 L C 2.587 179.458 176.870 0.001 0.000 1.073 113 L CA 2.229 57.070 54.840 0.002 0.000 0.748 113 L CB -0.640 41.420 42.059 0.002 0.000 0.891 113 L HN 0.291 nan 8.230 nan 0.000 0.431 114 Q N -0.546 119.256 119.800 0.004 0.000 2.135 114 Q HA -0.298 4.046 4.340 0.007 0.000 0.204 114 Q C 2.183 178.188 176.000 0.008 0.000 0.981 114 Q CA 2.209 58.014 55.803 0.004 0.000 0.856 114 Q CB -0.191 28.551 28.738 0.006 0.000 0.902 114 Q HN 0.786 nan 8.270 nan 0.000 0.425 115 E N 0.098 120.302 120.200 0.007 0.000 2.047 115 E HA -0.162 4.193 4.350 0.007 0.000 0.191 115 E C 2.112 178.716 176.600 0.007 0.000 0.987 115 E CA 1.021 57.426 56.400 0.007 0.000 0.799 115 E CB -0.144 29.559 29.700 0.005 0.000 0.752 115 E HN 0.465 nan 8.360 nan 0.000 0.449 116 I N 1.133 121.705 120.570 0.004 0.000 2.208 116 I HA -0.311 3.863 4.170 0.007 0.000 0.245 116 I C 2.430 178.550 176.117 0.005 0.000 1.097 116 I CA 0.969 62.270 61.300 0.002 0.000 1.363 116 I CB -0.224 37.775 38.000 -0.002 0.000 1.051 116 I HN 0.242 nan 8.210 nan 0.000 0.413 117 L N -0.050 121.177 121.223 0.006 0.000 2.046 117 L HA -0.196 4.149 4.340 0.007 0.000 0.208 117 L C 2.791 179.689 176.870 0.047 0.000 1.077 117 L CA 1.309 56.158 54.840 0.015 0.000 0.747 117 L CB -0.624 41.440 42.059 0.008 0.000 0.896 117 L HN 0.204 nan 8.230 nan 0.000 0.432 118 R N 0.160 120.683 120.500 0.038 0.000 2.073 118 R HA -0.138 4.206 4.340 0.007 0.000 0.234 118 R C 2.297 178.619 176.300 0.036 0.000 1.134 118 R CA 1.425 57.550 56.100 0.042 0.000 0.952 118 R CB -0.362 29.952 30.300 0.023 0.000 0.850 118 R HN 0.332 nan 8.270 nan 0.000 0.433 119 I N 0.799 121.382 120.570 0.021 0.000 2.127 119 I HA -0.334 3.840 4.170 0.007 0.000 0.241 119 I C 2.395 178.523 176.117 0.018 0.000 1.075 119 I CA 1.560 62.866 61.300 0.011 0.000 1.334 119 I CB -0.392 37.608 38.000 -0.000 0.000 1.040 119 I HN 0.171 nan 8.210 nan 0.000 0.405 120 I N 0.688 121.272 120.570 0.022 0.000 2.163 120 I HA -0.354 3.820 4.170 0.007 0.000 0.243 120 I C 2.703 178.865 176.117 0.075 0.000 1.085 120 I CA 1.487 62.804 61.300 0.028 0.000 1.347 120 I CB -0.546 37.460 38.000 0.010 0.000 1.044 120 I HN 0.275 nan 8.210 nan 0.000 0.408 121 K N 0.995 121.472 120.400 0.129 0.000 2.113 121 K HA -0.251 4.073 4.320 0.007 0.000 0.208 121 K C 1.486 178.151 176.600 0.108 0.000 1.047 121 K CA 2.080 58.498 56.287 0.218 0.000 0.928 121 K CB -0.127 32.513 32.500 0.232 0.000 0.716 121 K HN 0.299 nan 8.250 nan 0.000 0.446 122 D N 0.615 121.049 120.400 0.056 0.000 2.219 122 D HA -0.094 4.551 4.640 0.007 0.000 0.205 122 D C 1.014 177.326 176.300 0.019 0.000 0.970 122 D CA 1.109 55.124 54.000 0.025 0.000 0.851 122 D CB 0.133 40.939 40.800 0.010 0.000 0.943 122 D HN 0.370 nan 8.370 nan 0.000 0.488 123 K N -0.062 120.350 120.400 0.022 0.000 2.372 123 K HA 0.136 4.461 4.320 0.007 0.000 0.200 123 K C 0.205 176.818 176.600 0.022 0.000 1.022 123 K CA -0.462 55.829 56.287 0.006 0.000 1.125 123 K CB 0.878 33.367 32.500 -0.018 0.000 0.855 123 K HN -0.027 nan 8.250 nan 0.000 0.524 124 L N 2.776 124.031 121.223 0.053 0.000 2.315 124 L HA 0.101 4.445 4.340 0.007 0.000 0.283 124 L C -0.178 176.728 176.870 0.060 0.000 1.089 124 L CA 0.119 55.002 54.840 0.071 0.000 0.833 124 L CB 0.234 42.377 42.059 0.139 0.000 1.170 124 L HN -0.058 nan 8.230 nan 0.000 0.442 125 K N 5.716 126.144 120.400 0.045 0.000 2.380 125 K HA 0.143 4.467 4.320 0.007 0.000 0.267 125 K C -2.169 174.460 176.600 0.048 0.000 0.990 125 K CA -1.285 55.025 56.287 0.038 0.000 0.946 125 K CB -0.080 32.440 32.500 0.032 0.000 0.937 125 K HN 0.454 nan 8.250 nan 0.000 0.491 126 P HA -0.076 nan 4.420 nan 0.000 0.265 126 P C 0.325 177.653 177.300 0.048 0.000 1.187 126 P CA 0.833 63.957 63.100 0.040 0.000 0.766 126 P CB 0.453 32.168 31.700 0.025 0.000 0.820 127 G N 1.560 110.397 108.800 0.061 0.000 2.155 127 G HA2 -0.179 3.785 3.960 0.007 0.000 0.257 127 G HA3 -0.179 3.785 3.960 0.007 0.000 0.257 127 G C 0.652 175.590 174.900 0.064 0.000 0.983 127 G CA -0.117 45.019 45.100 0.060 0.000 0.676 127 G HN 0.895 nan 8.290 nan 0.000 0.528 128 G N -0.800 108.047 108.800 0.078 0.000 2.606 128 G HA2 0.597 4.561 3.960 0.007 0.000 0.252 128 G HA3 0.597 4.561 3.960 0.007 0.000 0.252 128 G C 0.016 174.948 174.900 0.054 0.000 1.206 128 G CA -0.524 44.614 45.100 0.063 0.000 0.861 128 G HN 0.552 nan 8.290 nan 0.000 0.561 129 R N -0.601 119.908 120.500 0.015 0.000 2.599 129 R HA 0.557 4.901 4.340 0.007 0.000 0.295 129 R C -0.506 175.756 176.300 -0.062 0.000 0.963 129 R CA -0.511 55.580 56.100 -0.015 0.000 0.883 129 R CB 2.245 32.545 30.300 0.000 0.000 1.171 129 R HN 0.383 nan 8.270 nan 0.000 0.450 130 I N 3.856 124.346 120.570 -0.133 0.000 2.474 130 I HA 0.495 4.669 4.170 0.007 0.000 0.294 130 I C -0.565 175.503 176.117 -0.081 0.000 1.005 130 I CA -0.824 60.384 61.300 -0.154 0.000 1.113 130 I CB 1.807 39.616 38.000 -0.318 0.000 1.289 130 I HN 0.441 nan 8.210 nan 0.000 0.436 131 I N 6.152 126.695 120.570 -0.045 0.000 2.500 131 I HA 0.332 4.506 4.170 0.007 0.000 0.286 131 I C -0.825 175.285 176.117 -0.012 0.000 1.063 131 I CA -0.715 60.587 61.300 0.003 0.000 1.062 131 I CB 2.175 40.173 38.000 -0.003 0.000 1.223 131 I HN 0.136 nan 8.210 nan 0.000 0.435 132 V N 4.369 124.281 119.914 -0.004 0.000 2.398 132 V HA 0.379 4.503 4.120 0.007 0.000 0.286 132 V C 0.225 176.321 176.094 0.004 0.000 1.026 132 V CA -0.461 61.832 62.300 -0.012 0.000 0.868 132 V CB 1.642 33.450 31.823 -0.026 0.000 0.982 132 V HN 0.693 nan 8.190 nan 0.000 0.443 133 T N 4.784 119.336 114.554 -0.003 0.000 2.728 133 T HA 0.602 4.956 4.350 0.007 0.000 0.296 133 T C 0.182 174.882 174.700 -0.000 0.000 0.940 133 T CA -0.133 61.966 62.100 -0.002 0.000 1.013 133 T CB 1.033 69.893 68.868 -0.013 0.000 0.912 133 T HN 0.896 nan 8.240 nan 0.000 0.484 134 A N 3.962 126.786 122.820 0.007 0.000 2.287 134 A HA 0.643 4.967 4.320 0.007 0.000 0.317 134 A C 0.642 178.232 177.584 0.010 0.000 1.220 134 A CA -0.607 51.436 52.037 0.010 0.000 0.835 134 A CB 0.279 19.290 19.000 0.018 0.000 1.180 134 A HN 0.716 nan 8.150 nan 0.000 0.500 135 I N 1.855 122.429 120.570 0.007 0.000 3.172 135 I HA 0.128 4.302 4.170 0.007 0.000 0.278 135 I C 0.667 176.790 176.117 0.010 0.000 1.174 135 I CA 0.933 62.236 61.300 0.005 0.000 1.445 135 I CB -0.660 37.339 38.000 -0.001 0.000 1.175 135 I HN 0.525 nan 8.210 nan 0.000 0.447 136 L N 1.057 122.288 121.223 0.014 0.000 2.350 136 L HA 0.149 4.493 4.340 0.007 0.000 0.275 136 L C 1.433 178.321 176.870 0.029 0.000 1.099 136 L CA -0.403 54.448 54.840 0.018 0.000 0.808 136 L CB 1.406 43.476 42.059 0.018 0.000 1.149 136 L HN 0.046 nan 8.230 nan 0.000 0.442 137 L N 2.165 123.404 121.223 0.026 0.000 2.129 137 L HA -0.205 4.140 4.340 0.007 0.000 0.212 137 L C 2.046 178.953 176.870 0.062 0.000 1.087 137 L CA 1.939 56.800 54.840 0.035 0.000 0.757 137 L CB -0.360 41.709 42.059 0.016 0.000 0.896 137 L HN 0.643 nan 8.230 nan 0.000 0.434 138 E N -0.610 119.624 120.200 0.056 0.000 2.072 138 E HA -0.133 4.221 4.350 0.007 0.000 0.191 138 E C 2.105 178.776 176.600 0.118 0.000 0.985 138 E CA 1.768 58.221 56.400 0.089 0.000 0.801 138 E CB -0.675 29.061 29.700 0.060 0.000 0.750 138 E HN 0.510 nan 8.360 nan 0.000 0.452 139 T N 0.982 115.579 114.554 0.071 0.000 2.788 139 T HA -0.137 4.217 4.350 0.007 0.000 0.268 139 T C 1.593 176.325 174.700 0.053 0.000 1.044 139 T CA 1.347 63.478 62.100 0.052 0.000 1.139 139 T CB -0.154 68.731 68.868 0.029 0.000 0.867 139 T HN 0.106 nan 8.240 nan 0.000 0.454 140 K N 0.346 120.787 120.400 0.068 0.000 2.009 140 K HA -0.098 4.226 4.320 0.007 0.000 0.210 140 K C 1.969 178.622 176.600 0.088 0.000 1.049 140 K CA 1.537 57.863 56.287 0.065 0.000 0.929 140 K CB -0.377 32.168 32.500 0.074 0.000 0.714 140 K HN 0.262 nan 8.250 nan 0.000 0.440 141 F N 2.214 122.160 119.950 -0.006 0.000 2.060 141 F HA -0.196 4.333 4.527 0.003 0.000 0.295 141 F C 2.467 178.264 175.800 -0.005 0.000 1.120 141 F CA 1.820 59.816 58.000 -0.006 0.000 1.205 141 F CB -0.352 38.645 39.000 -0.004 0.000 0.986 141 F HN -0.003 nan 8.300 nan 0.000 0.470 142 E N 1.413 121.637 120.200 0.039 0.000 2.097 142 E HA -0.113 4.241 4.350 0.007 0.000 0.196 142 E C 1.092 177.614 176.600 -0.129 0.000 1.000 142 E CA 1.042 57.406 56.400 -0.060 0.000 0.804 142 E CB -0.693 29.038 29.700 0.051 0.000 0.740 142 E HN 0.436 nan 8.360 nan 0.000 0.454 146 C N 2.172 121.399 119.300 -0.122 0.000 2.388 146 C HA -0.118 4.347 4.460 0.007 0.000 0.277 146 C C 2.538 177.540 174.990 0.021 0.000 1.210 146 C CA 1.236 60.230 59.018 -0.039 0.000 1.743 146 C CB -1.283 26.444 27.740 -0.022 0.000 2.047 146 C HN 0.460 nan 8.230 nan 0.000 0.458 147 L N 0.293 121.527 121.223 0.017 0.000 2.081 147 L HA -0.232 4.112 4.340 0.007 0.000 0.212 147 L C 2.835 179.820 176.870 0.190 0.000 1.080 147 L CA 1.809 56.726 54.840 0.128 0.000 0.754 147 L CB -0.768 41.275 42.059 -0.027 0.000 0.893 147 L HN 0.419 nan 8.230 nan 0.000 0.433 148 R N 0.133 120.660 120.500 0.045 0.000 2.090 148 R HA -0.145 4.199 4.340 0.007 0.000 0.228 148 R C 1.709 178.012 176.300 0.005 0.000 1.110 148 R CA 1.565 57.677 56.100 0.020 0.000 0.973 148 R CB -0.011 30.266 30.300 -0.038 0.000 0.869 148 R HN 0.289 nan 8.270 nan 0.000 0.440 149 D N 0.361 120.759 120.400 -0.004 0.000 2.264 149 D HA -0.087 4.557 4.640 0.007 0.000 0.208 149 D C 1.191 177.479 176.300 -0.020 0.000 0.966 149 D CA 0.864 54.854 54.000 -0.016 0.000 0.864 149 D CB 0.135 40.924 40.800 -0.019 0.000 0.933 149 D HN 0.294 nan 8.370 nan 0.000 0.499 150 L N -0.605 120.626 121.223 0.012 0.000 2.629 150 L HA 0.265 4.609 4.340 0.007 0.000 0.230 150 L C 1.212 177.923 176.870 -0.265 0.000 1.151 150 L CA 0.011 54.823 54.840 -0.047 0.000 0.924 150 L CB -0.116 42.019 42.059 0.127 0.000 1.137 150 L HN 0.061 nan 8.230 nan 0.000 0.457 151 G N -0.081 108.617 108.800 -0.171 0.000 2.147 151 G HA2 -0.306 3.658 3.960 0.007 0.000 0.244 151 G HA3 -0.306 3.658 3.960 0.007 0.000 0.244 151 G C 0.032 174.766 174.900 -0.277 0.000 1.005 151 G CA -0.181 44.784 45.100 -0.224 0.000 0.713 151 G HN 0.241 nan 8.290 nan 0.000 0.515 152 F N 0.435 120.363 119.950 -0.036 0.000 2.403 152 F HA 0.445 4.977 4.527 0.008 0.000 0.326 152 F C 0.718 176.490 175.800 -0.048 0.000 1.081 152 F CA -0.752 57.227 58.000 -0.036 0.000 1.041 152 F CB 0.999 39.976 39.000 -0.037 0.000 1.234 152 F HN -0.074 nan 8.300 nan 0.000 0.503 153 D N 1.980 122.492 120.400 0.186 0.000 2.347 153 D HA 0.269 4.913 4.640 0.007 0.000 0.235 153 D C -0.720 175.588 176.300 0.014 0.000 1.149 153 D CA 0.089 54.126 54.000 0.062 0.000 0.850 153 D CB 1.676 42.501 40.800 0.042 0.000 1.061 153 D HN 0.048 nan 8.370 nan 0.000 0.487 154 V N 3.813 123.701 119.914 -0.043 0.000 2.481 154 V HA 0.309 4.433 4.120 0.007 0.000 0.286 154 V C 0.479 176.425 176.094 -0.246 0.000 1.042 154 V CA -0.738 61.477 62.300 -0.142 0.000 0.928 154 V CB 1.578 33.335 31.823 -0.109 0.000 0.986 154 V HN 0.436 nan 8.190 nan 0.000 0.462 155 N N 3.293 121.700 118.700 -0.487 0.000 2.312 155 N HA 0.698 5.442 4.740 0.007 0.000 0.296 155 N C -1.198 173.941 175.510 -0.618 0.000 1.193 155 N CA -0.477 52.193 53.050 -0.633 0.000 0.773 155 N CB 3.243 41.065 38.487 -1.108 0.000 1.435 155 N HN 0.687 nan 8.380 nan 0.000 0.484 156 I N -0.214 120.176 120.570 -0.301 0.000 2.722 156 I HA 0.381 4.555 4.170 0.007 0.000 0.295 156 I C -1.339 174.813 176.117 0.060 0.000 1.161 156 I CA -0.246 61.002 61.300 -0.087 0.000 1.032 156 I CB 2.212 40.180 38.000 -0.054 0.000 1.244 156 I HN 0.338 nan 8.210 nan 0.000 0.421 157 T N 5.530 120.170 114.554 0.144 0.000 2.937 157 T HA 0.325 4.679 4.350 0.007 0.000 0.297 157 T C -0.992 173.756 174.700 0.080 0.000 0.991 157 T CA -0.510 61.668 62.100 0.129 0.000 0.990 157 T CB 1.448 70.422 68.868 0.178 0.000 0.991 157 T HN 0.458 nan 8.240 nan 0.000 0.440 158 E N 3.099 123.330 120.200 0.052 0.000 2.146 158 E HA 0.365 4.719 4.350 0.007 0.000 0.282 158 E C -0.749 175.868 176.600 0.028 0.000 0.989 158 E CA -0.404 56.017 56.400 0.036 0.000 0.799 158 E CB 1.395 31.112 29.700 0.029 0.000 1.088 158 E HN 0.517 nan 8.360 nan 0.000 0.397 159 L N 4.012 125.248 121.223 0.021 0.000 2.287 159 L HA 0.346 4.690 4.340 0.007 0.000 0.287 159 L C 0.074 176.950 176.870 0.010 0.000 1.022 159 L CA -0.462 54.386 54.840 0.014 0.000 0.814 159 L CB 1.036 43.099 42.059 0.008 0.000 1.217 159 L HN 0.239 nan 8.230 nan 0.000 0.420 160 N N 5.473 124.179 118.700 0.009 0.000 2.558 160 N HA 0.450 5.194 4.740 0.007 0.000 0.242 160 N C -0.843 174.670 175.510 0.005 0.000 0.979 160 N CA -0.331 52.724 53.050 0.007 0.000 0.931 160 N CB 1.898 40.390 38.487 0.008 0.000 1.122 160 N HN 0.390 nan 8.380 nan 0.000 0.508 161 I N 1.348 121.921 120.570 0.004 0.000 2.498 161 I HA 0.582 4.756 4.170 0.007 0.000 0.301 161 I C 0.198 176.317 176.117 0.004 0.000 0.984 161 I CA -0.688 60.614 61.300 0.003 0.000 1.204 161 I CB 1.754 39.756 38.000 0.002 0.000 1.362 161 I HN 0.311 nan 8.210 nan 0.000 0.471 162 A N 5.780 128.603 122.820 0.004 0.000 2.398 162 A HA 0.813 5.137 4.320 0.007 0.000 0.301 162 A C -0.720 176.867 177.584 0.005 0.000 1.041 162 A CA -0.750 51.290 52.037 0.005 0.000 0.711 162 A CB 1.237 20.240 19.000 0.004 0.000 1.240 162 A HN 0.719 nan 8.150 nan 0.000 0.420 163 R N 1.026 121.530 120.500 0.006 0.000 2.711 163 R HA 0.631 4.975 4.340 0.007 0.000 0.284 163 R C 0.293 176.597 176.300 0.006 0.000 0.968 163 R CA -0.643 55.461 56.100 0.007 0.000 0.924 163 R CB 2.204 32.509 30.300 0.009 0.000 1.162 163 R HN 0.821 nan 8.270 nan 0.000 0.465 164 G N 1.108 109.912 108.800 0.006 0.000 2.415 164 G HA2 0.267 4.231 3.960 0.007 0.000 0.269 164 G HA3 0.267 4.231 3.960 0.007 0.000 0.269 164 G C -0.676 174.227 174.900 0.006 0.000 1.209 164 G CA -0.451 44.652 45.100 0.006 0.000 0.835 164 G HN 0.413 nan 8.290 nan 0.000 0.534 165 R N 1.649 122.153 120.500 0.006 0.000 2.393 165 R HA 0.555 4.899 4.340 0.007 0.000 0.315 165 R C -0.108 176.196 176.300 0.005 0.000 0.952 165 R CA -0.680 55.424 56.100 0.006 0.000 0.842 165 R CB 1.218 31.522 30.300 0.007 0.000 1.163 165 R HN 0.575 nan 8.270 nan 0.000 0.450 166 A N 6.267 129.090 122.820 0.005 0.000 2.404 166 A HA 0.376 4.700 4.320 0.007 0.000 0.273 166 A C -0.345 177.241 177.584 0.004 0.000 1.144 166 A CA -0.294 51.745 52.037 0.005 0.000 0.806 166 A CB 0.242 19.244 19.000 0.004 0.000 1.080 166 A HN 0.714 nan 8.150 nan 0.000 0.509 167 L N 1.242 122.468 121.223 0.004 0.000 2.299 167 L HA 0.389 4.733 4.340 0.007 0.000 0.268 167 L C 0.524 177.396 176.870 0.003 0.000 1.012 167 L CA -1.064 53.778 54.840 0.004 0.000 0.816 167 L CB 0.884 42.945 42.059 0.003 0.000 1.355 167 L HN 0.641 nan 8.230 nan 0.000 0.457 168 D N 0.197 120.598 120.400 0.003 0.000 2.097 168 D HA -0.120 4.524 4.640 0.007 0.000 0.197 168 D C 1.936 178.238 176.300 0.002 0.000 0.984 168 D CA 1.350 55.352 54.000 0.002 0.000 0.826 168 D CB 0.007 40.809 40.800 0.002 0.000 0.973 168 D HN 0.468 nan 8.370 nan 0.000 0.460 169 R N 0.709 121.210 120.500 0.002 0.000 2.200 169 R HA 0.115 4.460 4.340 0.007 0.000 0.234 169 R C 1.132 177.434 176.300 0.002 0.000 1.127 169 R CA 1.104 57.205 56.100 0.002 0.000 0.989 169 R CB -0.181 30.121 30.300 0.002 0.000 0.869 169 R HN 0.174 nan 8.270 nan 0.000 0.459 170 G N -0.870 107.931 108.800 0.002 0.000 2.357 170 G HA2 -0.005 3.959 3.960 0.007 0.000 0.289 170 G HA3 -0.005 3.959 3.960 0.007 0.000 0.289 170 G C -0.963 173.939 174.900 0.003 0.000 1.302 170 G CA -0.484 44.617 45.100 0.003 0.000 0.936 170 G HN 0.044 nan 8.290 nan 0.000 0.513 175 S N 4.767 120.470 115.700 0.004 0.000 2.565 175 S HA 0.607 5.081 4.470 0.007 0.000 0.274 175 S C 0.065 174.667 174.600 0.003 0.000 1.309 175 S CA -0.707 57.495 58.200 0.004 0.000 1.043 175 S CB 0.851 64.053 63.200 0.003 0.000 0.939 175 S HN 0.548 nan 8.310 nan 0.000 0.504 176 R N 2.033 122.534 120.500 0.003 0.000 2.573 176 R HA 0.393 4.737 4.340 0.007 0.000 0.272 176 R C -0.149 176.151 176.300 0.001 0.000 1.009 176 R CA -0.850 55.250 56.100 0.001 0.000 1.059 176 R CB 0.207 30.506 30.300 -0.001 0.000 1.112 176 R HN 0.545 nan 8.270 nan 0.000 0.517 177 N N 1.779 120.479 118.700 -0.001 0.000 2.508 177 N HA 0.199 4.943 4.740 0.007 0.000 0.264 177 N C -2.263 173.248 175.510 0.001 0.000 1.216 177 N CA -1.315 51.735 53.050 0.000 0.000 0.943 177 N CB -0.157 38.329 38.487 -0.001 0.000 1.113 177 N HN 0.157 nan 8.380 nan 0.000 0.447 178 P HA 0.057 nan 4.420 nan 0.000 0.266 178 P C -0.734 176.570 177.300 0.006 0.000 1.195 178 P CA 0.077 63.181 63.100 0.006 0.000 0.768 178 P CB 0.613 32.318 31.700 0.009 0.000 0.838 179 V N 2.088 122.006 119.914 0.007 0.000 2.638 179 V HA 0.679 4.804 4.120 0.007 0.000 0.306 179 V C -0.108 175.996 176.094 0.016 0.000 1.052 179 V CA -0.790 61.514 62.300 0.007 0.000 0.885 179 V CB 1.878 33.700 31.823 -0.001 0.000 0.999 179 V HN 0.654 nan 8.190 nan 0.000 0.424 180 A N 5.367 128.199 122.820 0.021 0.000 2.337 180 A HA 0.940 5.264 4.320 0.007 0.000 0.329 180 A C -0.980 176.629 177.584 0.042 0.000 1.146 180 A CA -0.588 51.469 52.037 0.034 0.000 0.800 180 A CB 1.057 20.077 19.000 0.033 0.000 1.220 180 A HN 0.799 nan 8.150 nan 0.000 0.472 181 L N 2.749 124.016 121.223 0.074 0.000 2.319 181 L HA 0.431 4.775 4.340 0.007 0.000 0.281 181 L C -1.269 175.706 176.870 0.176 0.000 1.005 181 L CA -0.520 54.383 54.840 0.106 0.000 0.828 181 L CB 1.403 43.525 42.059 0.105 0.000 1.227 181 L HN 0.547 nan 8.230 nan 0.000 0.415 182 I N 4.480 125.112 120.570 0.103 0.000 2.336 182 I HA 0.340 4.514 4.170 0.007 0.000 0.292 182 I C -0.433 175.729 176.117 0.076 0.000 0.991 182 I CA -0.252 61.062 61.300 0.023 0.000 1.227 182 I CB 0.842 38.819 38.000 -0.039 0.000 1.366 182 I HN 0.328 nan 8.210 nan 0.000 0.466 183 Y N 2.374 122.632 120.300 -0.069 0.000 2.524 183 Y HA 0.800 5.351 4.550 0.001 0.000 0.347 183 Y C -0.159 175.683 175.900 -0.097 0.000 1.005 183 Y CA -1.385 56.660 58.100 -0.092 0.000 1.025 183 Y CB 0.852 39.272 38.460 -0.066 0.000 1.275 183 Y HN 0.547 nan 8.280 nan 0.000 0.460 184 T N -0.122 114.399 114.554 -0.056 0.000 2.889 184 T HA 0.601 4.955 4.350 0.007 0.000 0.291 184 T C 0.658 175.396 174.700 0.064 0.000 0.995 184 T CA -0.206 61.836 62.100 -0.098 0.000 1.092 184 T CB 1.042 69.699 68.868 -0.352 0.000 0.954 184 T HN 1.207 nan 8.240 nan 0.000 0.506 185 G N 1.793 110.638 108.800 0.076 0.000 2.484 185 G HA2 0.413 4.377 3.960 0.007 0.000 0.235 185 G HA3 0.413 4.377 3.960 0.007 0.000 0.235 185 G C 0.202 175.175 174.900 0.121 0.000 1.282 185 G CA -0.700 44.467 45.100 0.111 0.000 0.857 185 G HN 0.851 nan 8.290 nan 0.000 0.571 186 V N 0.000 119.977 119.914 0.105 0.000 2.409 186 V HA 0.000 4.124 4.120 0.007 0.000 0.244 186 V CA 0.000 62.350 62.300 0.083 0.000 1.235 186 V CB 0.000 31.859 31.823 0.060 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556