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_E 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 0.000 176.087 176.117 -0.051 0.000 1.063 2 I CA 0.000 61.181 61.300 -0.199 0.000 1.566 2 I CB 0.000 37.655 38.000 -0.576 0.000 1.214 3 P HA 0.289 nan 4.420 nan 0.000 0.274 3 P C -0.050 177.337 177.300 0.145 0.000 1.237 3 P CA -0.114 63.019 63.100 0.054 0.000 0.793 3 P CB 1.012 32.726 31.700 0.023 0.000 0.977 4 D N 0.345 120.870 120.400 0.208 0.000 2.203 4 D HA -0.206 4.434 4.640 0.000 0.000 0.199 4 D C 1.098 177.547 176.300 0.248 0.000 0.997 4 D CA 1.712 55.888 54.000 0.293 0.000 0.863 4 D CB -0.402 40.479 40.800 0.136 0.000 0.928 4 D HN 0.488 nan 8.370 nan 0.000 0.458 5 D N 0.362 120.837 120.400 0.125 0.000 2.144 5 D HA -0.111 4.529 4.640 0.000 0.000 0.199 5 D C 1.167 177.503 176.300 0.060 0.000 0.984 5 D CA 0.831 54.879 54.000 0.080 0.000 0.834 5 D CB -0.079 40.747 40.800 0.043 0.000 0.955 5 D HN 0.343 nan 8.370 nan 0.000 0.465 6 E N -0.634 119.567 120.200 0.002 0.000 2.463 6 E HA 0.057 4.407 4.350 0.000 0.000 0.191 6 E C -0.383 176.149 176.600 -0.113 0.000 1.083 6 E CA -0.146 56.221 56.400 -0.055 0.000 0.872 6 E CB 0.103 29.759 29.700 -0.073 0.000 0.966 6 E HN 0.290 nan 8.360 nan 0.000 0.491 7 F N 0.629 120.631 119.950 0.088 0.000 2.404 7 F HA 0.322 4.849 4.527 0.000 0.000 0.339 7 F C 0.556 176.392 175.800 0.061 0.000 1.105 7 F CA -0.896 57.158 58.000 0.089 0.000 1.087 7 F CB 1.054 40.079 39.000 0.040 0.000 1.143 7 F HN -0.158 nan 8.300 nan 0.000 0.491 8 I N 4.745 125.466 120.570 0.252 0.000 2.347 8 I HA 0.084 4.254 4.170 0.000 0.000 0.294 8 I C -0.084 176.118 176.117 0.142 0.000 1.090 8 I CA -0.279 61.108 61.300 0.144 0.000 1.314 8 I CB 0.258 38.316 38.000 0.098 0.000 1.423 8 I HN 0.523 nan 8.210 nan 0.000 0.503 9 K N 4.721 125.184 120.400 0.106 0.000 2.155 9 K HA 0.357 4.677 4.320 0.000 0.000 0.237 9 K C -0.032 176.596 176.600 0.047 0.000 1.040 9 K CA -0.545 55.784 56.287 0.070 0.000 0.912 9 K CB 0.365 32.897 32.500 0.053 0.000 1.137 9 K HN 0.418 nan 8.250 nan 0.000 0.498 10 N N 0.258 118.976 118.700 0.030 0.000 2.503 10 N HA 0.198 4.938 4.740 0.000 0.000 0.287 10 N C -2.438 173.080 175.510 0.014 0.000 1.096 10 N CA -1.784 51.279 53.050 0.022 0.000 0.936 10 N CB 1.461 39.960 38.487 0.020 0.000 1.570 10 N HN 0.176 nan 8.380 nan 0.000 0.504 11 P HA -0.176 nan 4.420 nan 0.000 0.218 11 P C 0.773 178.076 177.300 0.005 0.000 1.146 11 P CA 1.438 64.543 63.100 0.009 0.000 0.820 11 P CB 0.236 31.941 31.700 0.009 0.000 0.778 12 S N -2.087 113.616 115.700 0.005 0.000 2.556 12 S HA 0.140 4.610 4.470 0.000 0.000 0.216 12 S C 0.676 175.277 174.600 0.001 0.000 0.970 12 S CA -0.345 57.857 58.200 0.003 0.000 0.912 12 S CB -0.363 62.839 63.200 0.004 0.000 0.790 12 S HN -0.087 nan 8.310 nan 0.000 0.504 13 V N 4.913 124.827 119.914 -0.000 0.000 2.334 13 V HA 0.448 4.568 4.120 0.000 0.000 0.281 13 V C -2.257 173.828 176.094 -0.015 0.000 1.016 13 V CA -2.135 60.161 62.300 -0.006 0.000 0.832 13 V CB 1.299 33.120 31.823 -0.003 0.000 0.999 13 V HN 0.294 nan 8.190 nan 0.000 0.439 14 P HA 0.447 nan 4.420 nan 0.000 0.269 14 P C 0.224 177.492 177.300 -0.053 0.000 1.209 14 P CA 0.727 63.809 63.100 -0.030 0.000 0.776 14 P CB 1.296 32.981 31.700 -0.026 0.000 0.876 15 G N 1.916 110.677 108.800 -0.065 0.000 2.371 15 G HA2 0.069 4.029 3.960 0.000 0.000 0.663 15 G HA3 0.069 4.029 3.960 0.000 0.000 0.663 15 G C -3.336 171.497 174.900 -0.111 0.000 1.311 15 G CA -0.861 44.170 45.100 -0.115 0.000 0.985 15 G HN 0.519 nan 8.290 nan 0.000 0.566 16 P HA 0.452 nan 4.420 nan 0.000 0.276 16 P C 0.382 177.547 177.300 -0.225 0.000 1.252 16 P CA -0.160 62.719 63.100 -0.368 0.000 0.802 16 P CB 0.307 31.529 31.700 -0.796 0.000 1.035 17 T N -0.613 113.803 114.554 -0.230 0.000 2.916 17 T HA 0.428 4.778 4.350 0.000 0.000 0.303 17 T C 0.813 175.456 174.700 -0.094 0.000 1.025 17 T CA -0.520 61.503 62.100 -0.129 0.000 1.142 17 T CB 0.069 68.870 68.868 -0.111 0.000 0.947 17 T HN 0.588 nan 8.240 nan 0.000 0.544 21 V N 1.419 121.324 119.914 -0.015 0.000 2.323 21 V HA -0.127 3.993 4.120 0.000 0.000 0.244 21 V C 2.063 178.140 176.094 -0.030 0.000 1.041 21 V CA 2.042 64.328 62.300 -0.023 0.000 1.025 21 V CB -0.390 31.418 31.823 -0.024 0.000 0.656 21 V HN 0.151 nan 8.190 nan 0.000 0.451 22 R N -0.813 119.671 120.500 -0.027 0.000 2.127 22 R HA -0.218 4.122 4.340 0.000 0.000 0.238 22 R C 2.395 178.681 176.300 -0.024 0.000 1.134 22 R CA 1.691 57.775 56.100 -0.027 0.000 0.975 22 R CB -0.981 29.309 30.300 -0.016 0.000 0.865 22 R HN 0.541 nan 8.270 nan 0.000 0.447 23 C N 0.711 120.000 119.300 -0.019 0.000 2.413 23 C HA -0.126 4.334 4.460 0.000 0.000 0.277 23 C C 2.563 177.530 174.990 -0.039 0.000 1.228 23 C CA 0.792 59.796 59.018 -0.022 0.000 1.731 23 C CB -0.948 26.782 27.740 -0.016 0.000 2.042 23 C HN 0.459 nan 8.230 nan 0.000 0.468 24 L N 0.951 122.146 121.223 -0.046 0.000 2.017 24 L HA 0.137 4.477 4.340 0.000 0.000 0.208 24 L C 1.341 178.153 176.870 -0.098 0.000 1.073 24 L CA 1.514 56.310 54.840 -0.072 0.000 0.745 24 L CB -0.864 41.156 42.059 -0.066 0.000 0.894 24 L HN 0.331 nan 8.230 nan 0.000 0.432 28 L N 2.350 123.474 121.223 -0.165 0.000 2.109 28 L HA 0.141 4.481 4.340 0.000 0.000 0.207 28 L C 3.031 179.821 176.870 -0.133 0.000 1.086 28 L CA 1.907 56.605 54.840 -0.235 0.000 0.760 28 L CB -0.529 41.284 42.059 -0.410 0.000 0.910 28 L HN 0.588 nan 8.230 nan 0.000 0.437 29 A N 0.130 122.894 122.820 -0.093 0.000 1.969 29 A HA -0.170 4.150 4.320 0.000 0.000 0.218 29 A C 0.968 178.532 177.584 -0.034 0.000 1.169 29 A CA 0.841 52.848 52.037 -0.050 0.000 0.635 29 A CB -0.444 18.533 19.000 -0.038 0.000 0.810 29 A HN 0.648 nan 8.150 nan 0.000 0.445 30 E N -1.354 118.822 120.200 -0.040 0.000 2.197 30 E HA -0.178 4.172 4.350 0.000 0.000 0.184 30 E C -2.293 174.299 176.600 -0.013 0.000 1.439 30 E CA 0.299 56.684 56.400 -0.026 0.000 0.688 30 E CB -2.388 27.298 29.700 -0.022 0.000 1.090 30 E HN 0.432 nan 8.360 nan 0.000 0.341 31 P HA 0.170 nan 4.420 nan 0.000 0.266 31 P C 0.313 177.612 177.300 -0.001 0.000 1.193 31 P CA 0.742 63.840 63.100 -0.004 0.000 0.770 31 P CB 0.887 32.583 31.700 -0.006 0.000 0.836 32 G N 1.046 109.848 108.800 0.004 0.000 2.524 32 G HA2 0.294 4.254 3.960 0.000 0.000 0.310 32 G HA3 0.294 4.254 3.960 0.000 0.000 0.310 32 G C 0.188 175.092 174.900 0.006 0.000 1.279 32 G CA -0.712 44.391 45.100 0.005 0.000 0.974 32 G HN 0.239 nan 8.290 nan 0.000 0.484 33 K N 0.501 120.904 120.400 0.004 0.000 2.442 33 K HA -0.041 4.279 4.320 0.000 0.000 0.199 33 K C 1.286 177.891 176.600 0.008 0.000 1.044 33 K CA 0.841 57.131 56.287 0.004 0.000 0.941 33 K CB 0.227 32.729 32.500 0.002 0.000 0.759 33 K HN 0.327 nan 8.250 nan 0.000 0.472 34 N N 0.672 119.379 118.700 0.011 0.000 2.203 34 N HA 0.003 4.743 4.740 0.000 0.000 0.207 34 N C -0.736 174.788 175.510 0.023 0.000 1.130 34 N CA 0.238 53.298 53.050 0.016 0.000 0.861 34 N CB 0.538 39.034 38.487 0.015 0.000 1.005 34 N HN 0.094 nan 8.380 nan 0.000 0.507 35 D N 0.603 121.017 120.400 0.022 0.000 2.302 35 D HA 0.172 4.812 4.640 0.000 0.000 0.248 35 D C 0.044 176.369 176.300 0.042 0.000 1.094 35 D CA -0.046 53.972 54.000 0.030 0.000 0.897 35 D CB 2.277 43.091 40.800 0.023 0.000 1.200 35 D HN -0.248 nan 8.370 nan 0.000 0.429 36 V N 1.665 121.616 119.914 0.062 0.000 2.394 36 V HA 0.666 4.786 4.120 0.000 0.000 0.282 36 V C 0.299 176.456 176.094 0.105 0.000 1.031 36 V CA -0.515 61.849 62.300 0.106 0.000 0.881 36 V CB 1.245 33.153 31.823 0.141 0.000 0.982 36 V HN 0.690 nan 8.190 nan 0.000 0.451 37 A N 4.327 127.221 122.820 0.123 0.000 2.423 37 A HA 0.925 5.245 4.320 0.000 0.000 0.304 37 A C -1.101 176.580 177.584 0.161 0.000 1.104 37 A CA -0.703 51.394 52.037 0.101 0.000 0.757 37 A CB 2.225 21.258 19.000 0.053 0.000 1.313 37 A HN 0.934 nan 8.150 nan 0.000 0.423 38 V N 0.878 120.860 119.914 0.113 0.000 2.638 38 V HA 0.625 4.745 4.120 0.000 0.000 0.306 38 V C -1.831 174.303 176.094 0.066 0.000 1.052 38 V CA -0.479 61.897 62.300 0.127 0.000 0.885 38 V CB 1.914 33.788 31.823 0.085 0.000 0.999 38 V HN 0.959 nan 8.190 nan 0.000 0.424 39 D N 5.220 125.657 120.400 0.063 0.000 2.461 39 D HA 0.375 5.015 4.640 0.000 0.000 0.240 39 D C -0.593 175.722 176.300 0.026 0.000 1.094 39 D CA -0.100 53.917 54.000 0.030 0.000 0.868 39 D CB 1.546 42.358 40.800 0.019 0.000 1.062 39 D HN 0.360 nan 8.370 nan 0.000 0.530 40 V N 3.260 123.183 119.914 0.015 0.000 2.455 40 V HA 0.538 4.658 4.120 0.000 0.000 0.273 40 V C 1.321 177.416 176.094 0.002 0.000 1.045 40 V CA 0.153 62.459 62.300 0.011 0.000 0.976 40 V CB 0.837 32.663 31.823 0.004 0.000 0.993 40 V HN 0.866 nan 8.190 nan 0.000 0.475 41 G N 3.750 112.552 108.800 0.003 0.000 2.417 41 G HA2 -0.228 3.732 3.960 0.000 0.000 0.291 41 G HA3 -0.228 3.732 3.960 0.000 0.000 0.291 41 G C 0.624 175.516 174.900 -0.012 0.000 1.094 41 G CA 0.043 45.141 45.100 -0.004 0.000 1.146 41 G HN 1.431 nan 8.290 nan 0.000 0.519 42 C N -0.090 119.205 119.300 -0.007 0.000 2.466 42 C HA 0.462 4.922 4.460 0.000 0.000 0.283 42 C C 2.732 177.701 174.990 -0.036 0.000 1.472 42 C CA 0.388 59.397 59.018 -0.016 0.000 1.765 42 C CB -1.403 26.337 27.740 -0.000 0.000 1.724 42 C HN 2.444 nan 8.230 nan 0.000 0.560 43 G N 1.654 110.435 108.800 -0.033 0.000 2.661 43 G HA2 -0.383 3.577 3.960 0.000 0.000 0.327 43 G HA3 -0.383 3.577 3.960 0.000 0.000 0.327 43 G C 0.889 175.760 174.900 -0.049 0.000 1.320 43 G CA 1.546 46.620 45.100 -0.045 0.000 0.997 43 G HN 0.575 nan 8.290 nan 0.000 0.543 44 T N 1.378 115.879 114.554 -0.089 0.000 3.007 44 T HA 0.302 4.652 4.350 0.000 0.000 0.270 44 T C 2.108 176.767 174.700 -0.067 0.000 1.107 44 T CA 2.241 64.291 62.100 -0.083 0.000 1.118 44 T CB -0.407 68.369 68.868 -0.153 0.000 0.889 44 T HN 2.403 nan 8.240 nan 0.000 0.506 45 G N 0.102 108.841 108.800 -0.102 0.000 2.168 45 G HA2 -0.158 3.802 3.960 0.000 0.000 0.197 45 G HA3 -0.158 3.802 3.960 0.000 0.000 0.197 45 G C 1.037 175.895 174.900 -0.071 0.000 0.997 45 G CA 0.122 45.204 45.100 -0.030 0.000 0.658 45 G HN 0.616 nan 8.290 nan 0.000 0.513 46 G N 0.636 109.236 108.800 -0.334 0.000 2.631 46 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 46 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 46 G C 1.831 176.688 174.900 -0.073 0.000 1.214 46 G CA 2.654 47.523 45.100 -0.385 0.000 0.785 46 G HN 1.087 nan 8.290 nan 0.000 0.596 47 V N 0.893 120.761 119.914 -0.077 0.000 2.407 47 V HA -0.179 3.941 4.120 0.000 0.000 0.248 47 V C 3.171 179.263 176.094 -0.003 0.000 1.055 47 V CA 2.363 64.644 62.300 -0.031 0.000 1.049 47 V CB -1.029 30.772 31.823 -0.037 0.000 0.662 47 V HN 0.449 nan 8.190 nan 0.000 0.455 48 T N 0.496 115.051 114.554 0.001 0.000 2.684 48 T HA -0.152 4.198 4.350 0.000 0.000 0.267 48 T C 1.948 176.666 174.700 0.031 0.000 1.036 48 T CA 1.292 63.402 62.100 0.016 0.000 1.148 48 T CB -0.271 68.609 68.868 0.021 0.000 0.863 48 T HN 0.141 nan 8.240 nan 0.000 0.436 49 L N 1.268 122.530 121.223 0.065 0.000 1.971 49 L HA -0.119 4.221 4.340 0.000 0.000 0.215 49 L C 2.745 179.636 176.870 0.034 0.000 1.072 49 L CA 1.928 56.812 54.840 0.074 0.000 0.758 49 L CB -1.114 41.036 42.059 0.152 0.000 0.889 49 L HN 0.277 nan 8.230 nan 0.000 0.433 50 E N -0.113 120.109 120.200 0.037 0.000 2.085 50 E HA -0.208 4.142 4.350 0.000 0.000 0.194 50 E C 2.357 178.959 176.600 0.004 0.000 0.994 50 E CA 0.978 57.386 56.400 0.014 0.000 0.801 50 E CB -0.348 29.360 29.700 0.013 0.000 0.743 50 E HN 0.473 nan 8.360 nan 0.000 0.453 51 L N 0.280 121.506 121.223 0.005 0.000 2.072 51 L HA -0.089 4.251 4.340 0.000 0.000 0.205 51 L C 2.517 179.386 176.870 -0.002 0.000 1.079 51 L CA 0.864 55.704 54.840 0.000 0.000 0.752 51 L CB -0.519 41.541 42.059 0.002 0.000 0.906 51 L HN 0.059 nan 8.230 nan 0.000 0.436 52 A N 0.484 123.304 122.820 -0.000 0.000 1.903 52 A HA -0.230 4.090 4.320 0.000 0.000 0.219 52 A C 2.241 179.821 177.584 -0.006 0.000 1.191 52 A CA 2.058 54.092 52.037 -0.006 0.000 0.638 52 A CB -1.334 17.668 19.000 0.003 0.000 0.823 52 A HN 0.467 nan 8.150 nan 0.000 0.451 53 G N -1.754 107.045 108.800 -0.002 0.000 2.848 53 G HA2 0.065 4.025 3.960 0.000 0.000 0.208 53 G HA3 0.065 4.025 3.960 0.000 0.000 0.208 53 G C 1.400 176.297 174.900 -0.005 0.000 1.152 53 G CA 0.624 45.721 45.100 -0.004 0.000 0.789 53 G HN 0.613 nan 8.290 nan 0.000 0.531 54 R N -0.956 119.541 120.500 -0.005 0.000 2.517 54 R HA 0.245 4.585 4.340 0.000 0.000 0.265 54 R C 0.157 176.455 176.300 -0.003 0.000 0.921 54 R CA 0.114 56.211 56.100 -0.005 0.000 1.054 54 R CB 0.986 31.283 30.300 -0.006 0.000 1.340 54 R HN 0.295 nan 8.270 nan 0.000 0.551 55 V N -1.950 117.962 119.914 -0.003 0.000 3.103 55 V HA 0.441 4.561 4.120 0.000 0.000 0.318 55 V C 1.031 177.123 176.094 -0.004 0.000 1.114 55 V CA -1.056 61.245 62.300 0.001 0.000 1.020 55 V CB 2.363 34.190 31.823 0.007 0.000 1.085 55 V HN -0.056 nan 8.190 nan 0.000 0.446 56 R N 0.250 120.752 120.500 0.003 0.000 2.075 56 R HA 0.094 4.434 4.340 0.000 0.000 0.230 56 R C 0.913 177.200 176.300 -0.021 0.000 1.140 56 R CA 1.410 57.509 56.100 -0.002 0.000 0.928 56 R CB 0.059 30.367 30.300 0.013 0.000 0.834 56 R HN 0.785 nan 8.270 nan 0.000 0.429 57 R N -0.790 119.699 120.500 -0.019 0.000 2.750 57 R HA 0.437 4.777 4.340 0.000 0.000 0.281 57 R C -1.893 174.348 176.300 -0.098 0.000 0.972 57 R CA -0.707 55.335 56.100 -0.096 0.000 0.912 57 R CB 2.354 32.591 30.300 -0.106 0.000 1.187 57 R HN 0.016 nan 8.270 nan 0.000 0.464 58 V N 4.482 124.269 119.914 -0.212 0.000 2.525 58 V HA 0.420 4.540 4.120 0.000 0.000 0.299 58 V C -1.268 174.679 176.094 -0.245 0.000 1.034 58 V CA -0.771 61.455 62.300 -0.124 0.000 0.863 58 V CB 1.512 33.299 31.823 -0.060 0.000 0.999 58 V HN 0.646 nan 8.190 nan 0.000 0.423 59 Y N 2.939 123.243 120.300 0.006 0.000 2.385 59 Y HA 0.683 5.233 4.550 0.000 0.000 0.341 59 Y C 0.623 176.526 175.900 0.004 0.000 0.965 59 Y CA -0.413 57.691 58.100 0.006 0.000 1.180 59 Y CB 1.614 40.077 38.460 0.005 0.000 1.139 59 Y HN 0.717 nan 8.280 nan 0.000 0.502 60 A N 5.858 128.736 122.820 0.096 0.000 2.260 60 A HA 0.754 5.074 4.320 0.000 0.000 0.314 60 A C -0.565 177.060 177.584 0.068 0.000 1.257 60 A CA -0.507 51.568 52.037 0.064 0.000 0.871 60 A CB 0.063 19.081 19.000 0.030 0.000 1.166 60 A HN 0.795 nan 8.150 nan 0.000 0.522 61 I N 1.680 122.284 120.570 0.057 0.000 2.693 61 I HA 0.555 4.725 4.170 0.000 0.000 0.303 61 I C -0.802 175.330 176.117 0.026 0.000 1.025 61 I CA -0.538 60.789 61.300 0.044 0.000 1.086 61 I CB 2.295 40.320 38.000 0.041 0.000 1.268 61 I HN 0.582 nan 8.210 nan 0.000 0.440 62 D N 2.796 123.208 120.400 0.021 0.000 2.746 62 D HA 0.199 4.839 4.640 0.000 0.000 0.211 62 D C 0.252 176.559 176.300 0.012 0.000 1.242 62 D CA -0.539 53.468 54.000 0.013 0.000 0.790 62 D CB 1.767 42.572 40.800 0.009 0.000 1.744 62 D HN 0.432 nan 8.370 nan 0.000 0.520 63 R N 1.070 121.575 120.500 0.009 0.000 2.080 63 R HA -0.120 4.220 4.340 0.000 0.000 0.236 63 R C 0.909 177.214 176.300 0.008 0.000 1.137 63 R CA 0.772 56.877 56.100 0.008 0.000 0.943 63 R CB -0.308 29.995 30.300 0.006 0.000 0.846 63 R HN 0.279 nan 8.270 nan 0.000 0.431 64 N N 1.418 120.122 118.700 0.006 0.000 2.438 64 N HA -0.014 4.726 4.740 0.000 0.000 0.267 64 N C -2.036 173.478 175.510 0.008 0.000 1.222 64 N CA -1.441 51.613 53.050 0.006 0.000 0.930 64 N CB 1.221 39.710 38.487 0.004 0.000 1.083 64 N HN -0.160 nan 8.380 nan 0.000 0.476 65 P HA -0.108 nan 4.420 nan 0.000 0.217 65 P C 0.724 178.031 177.300 0.011 0.000 1.150 65 P CA 1.098 64.205 63.100 0.011 0.000 0.832 65 P CB 0.312 32.018 31.700 0.010 0.000 0.787 66 E N -0.175 120.031 120.200 0.010 0.000 2.110 66 E HA -0.151 4.199 4.350 0.000 0.000 0.193 66 E C 2.030 178.638 176.600 0.013 0.000 0.988 66 E CA 1.462 57.868 56.400 0.011 0.000 0.804 66 E CB -0.980 28.726 29.700 0.010 0.000 0.745 66 E HN 0.215 nan 8.360 nan 0.000 0.458 67 A N 1.230 124.056 122.820 0.010 0.000 1.873 67 A HA -0.132 4.188 4.320 0.000 0.000 0.215 67 A C 2.238 179.830 177.584 0.014 0.000 1.186 67 A CA 1.007 53.049 52.037 0.008 0.000 0.616 67 A CB -0.473 18.528 19.000 0.002 0.000 0.823 67 A HN 0.120 nan 8.150 nan 0.000 0.442 68 I N -0.306 120.273 120.570 0.015 0.000 2.286 68 I HA -0.161 4.009 4.170 0.000 0.000 0.248 68 I C 2.757 178.888 176.117 0.022 0.000 1.115 68 I CA 1.630 62.941 61.300 0.019 0.000 1.392 68 I CB -0.369 37.643 38.000 0.019 0.000 1.065 68 I HN 0.351 nan 8.210 nan 0.000 0.418 69 S N -0.618 115.094 115.700 0.020 0.000 2.348 69 S HA -0.201 4.269 4.470 0.000 0.000 0.221 69 S C 2.168 176.786 174.600 0.030 0.000 1.033 69 S CA 2.280 60.493 58.200 0.022 0.000 1.010 69 S CB -0.435 62.775 63.200 0.018 0.000 0.891 69 S HN 0.497 nan 8.310 nan 0.000 0.442 70 T N 1.246 115.820 114.554 0.033 0.000 2.746 70 T HA -0.068 4.282 4.350 0.000 0.000 0.267 70 T C 1.930 176.671 174.700 0.067 0.000 1.039 70 T CA 1.862 63.991 62.100 0.048 0.000 1.142 70 T CB -0.913 67.980 68.868 0.042 0.000 0.866 70 T HN 0.493 nan 8.240 nan 0.000 0.444 71 T N 1.391 115.978 114.554 0.054 0.000 2.788 71 T HA -0.050 4.300 4.350 0.000 0.000 0.268 71 T C 1.089 175.832 174.700 0.071 0.000 1.044 71 T CA 0.945 63.086 62.100 0.067 0.000 1.139 71 T CB -0.213 68.679 68.868 0.040 0.000 0.867 71 T HN 0.473 nan 8.240 nan 0.000 0.454 75 L N 2.150 123.460 121.223 0.145 0.000 2.017 75 L HA -0.094 4.246 4.340 0.000 0.000 0.208 75 L C 2.320 179.234 176.870 0.073 0.000 1.073 75 L CA 1.640 56.548 54.840 0.113 0.000 0.745 75 L CB -0.271 41.828 42.059 0.067 0.000 0.894 75 L HN 0.169 nan 8.230 nan 0.000 0.432 76 Q N -0.664 119.156 119.800 0.032 0.000 2.050 76 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 76 Q C 2.326 178.287 176.000 -0.065 0.000 0.980 76 Q CA 1.104 56.902 55.803 -0.009 0.000 0.840 76 Q CB -0.108 28.623 28.738 -0.012 0.000 0.898 76 Q HN 0.304 nan 8.270 nan 0.000 0.424 77 R N 0.309 120.733 120.500 -0.128 0.000 2.139 77 R HA -0.115 4.225 4.340 0.000 0.000 0.243 77 R C 1.202 177.205 176.300 -0.494 0.000 1.145 77 R CA 1.312 57.211 56.100 -0.335 0.000 0.976 77 R CB -0.569 29.421 30.300 -0.517 0.000 0.866 77 R HN 0.514 nan 8.270 nan 0.000 0.449 78 H N -1.008 118.030 119.070 -0.052 0.000 2.505 78 H HA 0.217 4.773 4.556 -0.000 0.000 0.286 78 H C 0.751 176.058 175.328 -0.036 0.000 1.072 78 H CA 0.356 56.369 56.048 -0.058 0.000 1.141 78 H CB 0.378 30.091 29.762 -0.082 0.000 1.550 78 H HN 0.324 nan 8.280 nan 0.000 0.547 79 G N 1.705 110.514 108.800 0.015 0.000 2.321 79 G HA2 -0.296 3.664 3.960 0.000 0.000 0.287 79 G HA3 -0.296 3.664 3.960 0.000 0.000 0.287 79 G C 0.175 175.089 174.900 0.024 0.000 1.018 79 G CA 0.608 45.714 45.100 0.010 0.000 0.855 79 G HN 0.306 nan 8.290 nan 0.000 0.507 80 L N -2.304 118.944 121.223 0.041 0.000 2.491 80 L HA 0.828 5.168 4.340 0.000 0.000 0.264 80 L C 1.816 178.698 176.870 0.019 0.000 1.053 80 L CA -0.148 54.709 54.840 0.030 0.000 0.858 80 L CB 1.359 43.444 42.059 0.043 0.000 1.519 80 L HN 0.775 nan 8.230 nan 0.000 0.508 81 G N -0.772 108.031 108.800 0.006 0.000 2.238 81 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 81 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 81 G C 0.474 175.361 174.900 -0.021 0.000 0.996 81 G CA 0.402 45.499 45.100 -0.005 0.000 0.632 81 G HN 0.682 nan 8.290 nan 0.000 0.503 82 D N 1.151 121.540 120.400 -0.018 0.000 2.144 82 D HA -0.041 4.599 4.640 0.000 0.000 0.199 82 D C 1.955 178.230 176.300 -0.042 0.000 0.984 82 D CA 1.527 55.512 54.000 -0.024 0.000 0.834 82 D CB -0.024 40.766 40.800 -0.017 0.000 0.955 82 D HN 0.601 nan 8.370 nan 0.000 0.465 83 N N 0.353 119.023 118.700 -0.050 0.000 2.320 83 N HA 0.013 4.753 4.740 0.000 0.000 0.237 83 N C -1.043 174.392 175.510 -0.124 0.000 1.129 83 N CA -0.020 52.982 53.050 -0.080 0.000 0.854 83 N CB 0.439 38.889 38.487 -0.061 0.000 1.083 83 N HN -0.057 nan 8.380 nan 0.000 0.504 84 V N 0.658 120.505 119.914 -0.112 0.000 2.443 84 V HA 0.304 4.424 4.120 0.000 0.000 0.293 84 V C -0.213 175.800 176.094 -0.135 0.000 1.021 84 V CA -0.613 61.608 62.300 -0.130 0.000 0.848 84 V CB 1.525 33.311 31.823 -0.061 0.000 0.998 84 V HN 0.114 nan 8.190 nan 0.000 0.424 85 T N 7.021 121.442 114.554 -0.222 0.000 2.811 85 T HA 0.508 4.858 4.350 0.000 0.000 0.309 85 T C 0.287 174.969 174.700 -0.030 0.000 1.005 85 T CA -0.080 61.936 62.100 -0.139 0.000 0.955 85 T CB 0.100 68.832 68.868 -0.227 0.000 0.970 85 T HN 0.320 nan 8.240 nan 0.000 0.496 89 G N 1.948 110.758 108.800 0.016 0.000 2.631 89 G HA2 -0.155 3.805 3.960 0.000 0.000 0.504 89 G HA3 -0.155 3.805 3.960 0.000 0.000 0.504 89 G C -0.739 174.168 174.900 0.011 0.000 1.306 89 G CA -0.256 44.851 45.100 0.013 0.000 0.897 89 G HN 0.618 nan 8.290 nan 0.000 0.520 90 D N 0.689 121.095 120.400 0.009 0.000 2.570 90 D HA 0.441 5.081 4.640 0.000 0.000 0.243 90 D C 1.657 177.961 176.300 0.006 0.000 1.171 90 D CA 1.546 55.550 54.000 0.007 0.000 0.879 90 D CB 0.791 41.594 40.800 0.005 0.000 1.143 90 D HN 1.196 nan 8.370 nan 0.000 0.511 91 A N 5.648 128.471 122.820 0.006 0.000 1.903 91 A HA -0.164 4.156 4.320 0.000 0.000 0.219 91 A C -0.422 177.162 177.584 0.000 0.000 1.191 91 A CA 1.361 53.401 52.037 0.005 0.000 0.638 91 A CB -1.369 17.634 19.000 0.004 0.000 0.823 91 A HN 0.609 nan 8.150 nan 0.000 0.451 92 P HA -0.109 nan 4.420 nan 0.000 0.216 92 P C 1.202 178.498 177.300 -0.006 0.000 1.153 92 P CA 1.407 64.505 63.100 -0.004 0.000 0.848 92 P CB -0.065 31.634 31.700 -0.001 0.000 0.787 93 E N -0.231 119.967 120.200 -0.003 0.000 2.051 93 E HA -0.161 4.189 4.350 0.000 0.000 0.192 93 E C 2.122 178.718 176.600 -0.007 0.000 0.991 93 E CA 1.293 57.690 56.400 -0.004 0.000 0.799 93 E CB -0.661 29.039 29.700 0.000 0.000 0.748 93 E HN 0.128 nan 8.360 nan 0.000 0.449 94 A N 1.373 124.191 122.820 -0.003 0.000 1.908 94 A HA -0.173 4.147 4.320 0.000 0.000 0.218 94 A C 2.221 179.790 177.584 -0.026 0.000 1.181 94 A CA 1.111 53.146 52.037 -0.003 0.000 0.627 94 A CB -0.740 18.267 19.000 0.011 0.000 0.818 94 A HN 0.150 nan 8.150 nan 0.000 0.445 95 L N -0.719 120.487 121.223 -0.028 0.000 2.127 95 L HA -0.267 4.073 4.340 0.000 0.000 0.211 95 L C 2.514 179.344 176.870 -0.066 0.000 1.089 95 L CA 1.168 55.978 54.840 -0.051 0.000 0.757 95 L CB -0.470 41.570 42.059 -0.032 0.000 0.899 95 L HN 0.524 nan 8.230 nan 0.000 0.434 96 C N -0.400 118.873 119.300 -0.045 0.000 2.446 96 C HA -0.107 4.353 4.460 0.000 0.000 0.279 96 C C 2.332 177.287 174.990 -0.057 0.000 1.366 96 C CA 0.452 59.444 59.018 -0.044 0.000 1.763 96 C CB -0.806 26.919 27.740 -0.026 0.000 1.929 96 C HN 0.419 nan 8.230 nan 0.000 0.509 97 K N 0.291 120.655 120.400 -0.060 0.000 2.487 97 K HA 0.229 4.549 4.320 0.000 0.000 0.192 97 K C 0.260 176.787 176.600 -0.122 0.000 1.027 97 K CA 0.420 56.671 56.287 -0.060 0.000 1.054 97 K CB 0.115 32.598 32.500 -0.028 0.000 0.824 97 K HN 0.517 nan 8.250 nan 0.000 0.510 98 I N 1.459 121.908 120.570 -0.203 0.000 2.577 98 I HA 0.221 4.391 4.170 0.000 0.000 0.305 98 I C -2.190 173.747 176.117 -0.299 0.000 0.986 98 I CA -2.783 58.265 61.300 -0.420 0.000 1.189 98 I CB 1.453 39.143 38.000 -0.516 0.000 1.355 98 I HN -0.203 nan 8.210 nan 0.000 0.476 99 P HA 0.137 nan 4.420 nan 0.000 0.279 99 P C -1.260 175.968 177.300 -0.120 0.000 1.282 99 P CA -0.469 62.544 63.100 -0.144 0.000 0.788 99 P CB 0.419 32.080 31.700 -0.065 0.000 1.139 100 D N -0.517 119.852 120.400 -0.051 0.000 2.382 100 D HA 0.205 4.845 4.640 0.000 0.000 0.240 100 D C 0.154 176.448 176.300 -0.010 0.000 1.146 100 D CA 0.428 54.411 54.000 -0.028 0.000 0.897 100 D CB -0.014 40.783 40.800 -0.005 0.000 1.197 100 D HN 0.160 nan 8.370 nan 0.000 0.432 101 I N -1.609 118.963 120.570 0.002 0.000 2.797 101 I HA 0.391 4.561 4.170 0.000 0.000 0.307 101 I C 0.529 176.667 176.117 0.035 0.000 1.033 101 I CA -0.769 60.546 61.300 0.026 0.000 1.071 101 I CB 1.922 39.934 38.000 0.021 0.000 1.255 101 I HN 0.096 nan 8.210 nan 0.000 0.445 102 D N 2.540 122.965 120.400 0.041 0.000 2.394 102 D HA 0.334 4.974 4.640 0.000 0.000 0.226 102 D C 0.270 176.588 176.300 0.030 0.000 0.990 102 D CA 1.167 55.190 54.000 0.037 0.000 0.902 102 D CB 1.145 41.966 40.800 0.036 0.000 1.038 102 D HN 0.364 nan 8.370 nan 0.000 0.499 103 I N 0.803 121.390 120.570 0.029 0.000 2.498 103 I HA 0.445 4.615 4.170 0.000 0.000 0.290 103 I C -0.913 175.213 176.117 0.015 0.000 1.032 103 I CA -0.797 60.513 61.300 0.016 0.000 1.073 103 I CB 2.419 40.427 38.000 0.014 0.000 1.251 103 I HN -0.204 nan 8.210 nan 0.000 0.426 104 A N 5.927 128.744 122.820 -0.005 0.000 2.353 104 A HA 0.775 5.095 4.320 0.000 0.000 0.299 104 A C -1.151 176.422 177.584 -0.019 0.000 1.089 104 A CA -0.499 51.533 52.037 -0.008 0.000 0.736 104 A CB 1.471 20.459 19.000 -0.021 0.000 1.195 104 A HN 0.406 nan 8.150 nan 0.000 0.447 105 V N 3.550 123.458 119.914 -0.009 0.000 2.334 105 V HA 0.382 4.502 4.120 0.000 0.000 0.281 105 V C -0.456 175.630 176.094 -0.013 0.000 1.016 105 V CA -0.420 61.871 62.300 -0.015 0.000 0.832 105 V CB 1.464 33.279 31.823 -0.014 0.000 0.999 105 V HN 0.639 nan 8.190 nan 0.000 0.439 106 V N 4.944 124.847 119.914 -0.019 0.000 2.334 106 V HA 0.553 4.673 4.120 0.000 0.000 0.281 106 V C 0.941 177.026 176.094 -0.016 0.000 1.016 106 V CA 0.370 62.660 62.300 -0.017 0.000 0.832 106 V CB 0.946 32.755 31.823 -0.023 0.000 0.999 106 V HN 0.888 nan 8.190 nan 0.000 0.439 107 G N 3.512 112.303 108.800 -0.015 0.000 2.760 107 G HA2 0.174 4.134 3.960 0.000 0.000 0.214 107 G HA3 0.174 4.134 3.960 0.000 0.000 0.214 107 G C 1.049 175.942 174.900 -0.013 0.000 1.212 107 G CA 0.383 45.473 45.100 -0.017 0.000 0.858 107 G HN 0.891 nan 8.290 nan 0.000 0.611 108 G N 1.527 110.320 108.800 -0.012 0.000 2.326 108 G HA2 0.256 4.216 3.960 0.000 0.000 0.286 108 G HA3 0.256 4.216 3.960 0.000 0.000 0.286 108 G C 1.388 176.286 174.900 -0.004 0.000 0.927 108 G CA 0.829 45.924 45.100 -0.007 0.000 1.553 108 G HN 0.628 nan 8.290 nan 0.000 0.415 109 S N 2.769 118.468 115.700 -0.002 0.000 2.368 109 S HA -0.125 4.345 4.470 0.000 0.000 0.226 109 S C 2.379 176.981 174.600 0.003 0.000 1.044 109 S CA 1.116 59.317 58.200 0.002 0.000 1.062 109 S CB -0.879 62.324 63.200 0.006 0.000 0.931 109 S HN 2.020 nan 8.310 nan 0.000 0.440 110 G N 1.551 110.352 108.800 0.003 0.000 2.402 110 G HA2 0.009 3.969 3.960 0.000 0.000 0.300 110 G HA3 0.009 3.969 3.960 0.000 0.000 0.300 110 G C 1.322 176.225 174.900 0.006 0.000 0.987 110 G CA 0.995 46.097 45.100 0.004 0.000 0.881 110 G HN 1.727 nan 8.290 nan 0.000 0.512 111 G N 0.406 109.211 108.800 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 1.074 175.980 174.900 0.011 0.000 1.350 111 G CA 1.170 46.276 45.100 0.011 0.000 1.018 111 G HN 1.851 nan 8.290 nan 0.000 0.712 112 E N 2.311 122.516 120.200 0.008 0.000 2.413 112 E HA 0.156 4.506 4.350 0.000 0.000 0.204 112 E C 2.007 178.611 176.600 0.006 0.000 1.275 112 E CA 0.728 57.133 56.400 0.008 0.000 1.090 112 E CB -0.075 29.629 29.700 0.006 0.000 1.145 112 E HN 0.633 nan 8.360 nan 0.000 0.472 113 L N 1.010 122.237 121.223 0.006 0.000 2.012 113 L HA -0.278 4.062 4.340 0.000 0.000 0.210 113 L C 2.580 179.450 176.870 0.001 0.000 1.073 113 L CA 2.188 57.029 54.840 0.002 0.000 0.748 113 L CB -0.626 41.434 42.059 0.002 0.000 0.891 113 L HN 0.287 nan 8.230 nan 0.000 0.431 114 Q N -0.514 119.289 119.800 0.005 0.000 2.135 114 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 114 Q C 2.171 178.176 176.000 0.009 0.000 0.981 114 Q CA 2.206 58.012 55.803 0.006 0.000 0.856 114 Q CB -0.178 28.565 28.738 0.009 0.000 0.902 114 Q HN 0.788 nan 8.270 nan 0.000 0.425 115 E N 0.096 120.301 120.200 0.008 0.000 2.047 115 E HA -0.158 4.192 4.350 0.000 0.000 0.191 115 E C 2.115 178.720 176.600 0.007 0.000 0.987 115 E CA 0.994 57.399 56.400 0.008 0.000 0.799 115 E CB -0.142 29.562 29.700 0.006 0.000 0.752 115 E HN 0.460 nan 8.360 nan 0.000 0.449 116 I N 1.125 121.698 120.570 0.004 0.000 2.208 116 I HA -0.312 3.858 4.170 0.000 0.000 0.245 116 I C 2.438 178.558 176.117 0.005 0.000 1.097 116 I CA 0.984 62.285 61.300 0.002 0.000 1.363 116 I CB -0.226 37.773 38.000 -0.002 0.000 1.051 116 I HN 0.247 nan 8.210 nan 0.000 0.413 117 L N -0.034 121.193 121.223 0.006 0.000 2.046 117 L HA -0.203 4.137 4.340 0.000 0.000 0.208 117 L C 2.790 179.688 176.870 0.047 0.000 1.077 117 L CA 1.347 56.195 54.840 0.014 0.000 0.747 117 L CB -0.641 41.422 42.059 0.006 0.000 0.896 117 L HN 0.207 nan 8.230 nan 0.000 0.432 118 R N 0.123 120.647 120.500 0.039 0.000 2.081 118 R HA -0.137 4.203 4.340 0.000 0.000 0.235 118 R C 2.288 178.610 176.300 0.037 0.000 1.131 118 R CA 1.389 57.515 56.100 0.043 0.000 0.960 118 R CB -0.362 29.953 30.300 0.024 0.000 0.856 118 R HN 0.344 nan 8.270 nan 0.000 0.436 119 I N 0.777 121.360 120.570 0.022 0.000 2.127 119 I HA -0.330 3.840 4.170 0.000 0.000 0.241 119 I C 2.395 178.524 176.117 0.019 0.000 1.075 119 I CA 1.548 62.855 61.300 0.012 0.000 1.334 119 I CB -0.381 37.619 38.000 0.000 0.000 1.040 119 I HN 0.157 nan 8.210 nan 0.000 0.405 120 I N 0.691 121.275 120.570 0.023 0.000 2.151 120 I HA -0.361 3.809 4.170 0.000 0.000 0.243 120 I C 2.703 178.866 176.117 0.076 0.000 1.080 120 I CA 1.505 62.823 61.300 0.030 0.000 1.339 120 I CB -0.529 37.478 38.000 0.012 0.000 1.039 120 I HN 0.266 nan 8.210 nan 0.000 0.409 121 K N 0.938 121.416 120.400 0.131 0.000 2.074 121 K HA -0.257 4.063 4.320 0.000 0.000 0.209 121 K C 1.494 178.158 176.600 0.107 0.000 1.048 121 K CA 2.127 58.545 56.287 0.218 0.000 0.926 121 K CB -0.133 32.503 32.500 0.227 0.000 0.713 121 K HN 0.305 nan 8.250 nan 0.000 0.444 122 D N 0.486 120.920 120.400 0.057 0.000 2.269 122 D HA -0.086 4.554 4.640 0.000 0.000 0.208 122 D C 0.973 177.285 176.300 0.019 0.000 0.963 122 D CA 1.081 55.096 54.000 0.025 0.000 0.864 122 D CB 0.154 40.960 40.800 0.010 0.000 0.936 122 D HN 0.367 nan 8.370 nan 0.000 0.505 123 K N -0.046 120.367 120.400 0.023 0.000 2.373 123 K HA 0.139 4.459 4.320 0.000 0.000 0.202 123 K C 0.186 176.800 176.600 0.023 0.000 1.025 123 K CA -0.473 55.819 56.287 0.007 0.000 1.115 123 K CB 0.927 33.417 32.500 -0.017 0.000 0.858 123 K HN -0.035 nan 8.250 nan 0.000 0.525 124 L N 2.846 124.102 121.223 0.055 0.000 2.385 124 L HA 0.094 4.434 4.340 0.000 0.000 0.281 124 L C -0.163 176.744 176.870 0.062 0.000 1.106 124 L CA 0.164 55.049 54.840 0.075 0.000 0.856 124 L CB 0.171 42.319 42.059 0.148 0.000 1.186 124 L HN -0.053 nan 8.230 nan 0.000 0.453 125 K N 5.742 126.170 120.400 0.047 0.000 2.380 125 K HA 0.133 4.453 4.320 0.000 0.000 0.267 125 K C -2.161 174.468 176.600 0.048 0.000 0.990 125 K CA -1.282 55.028 56.287 0.038 0.000 0.946 125 K CB -0.083 32.437 32.500 0.033 0.000 0.937 125 K HN 0.447 nan 8.250 nan 0.000 0.491 126 P HA -0.074 nan 4.420 nan 0.000 0.266 126 P C 0.302 177.630 177.300 0.048 0.000 1.193 126 P CA 0.785 63.908 63.100 0.039 0.000 0.770 126 P CB 0.451 32.165 31.700 0.023 0.000 0.836 127 G N 1.419 110.255 108.800 0.060 0.000 2.153 127 G HA2 -0.174 3.786 3.960 0.000 0.000 0.252 127 G HA3 -0.174 3.786 3.960 0.000 0.000 0.252 127 G C 0.640 175.580 174.900 0.066 0.000 0.994 127 G CA -0.124 45.012 45.100 0.061 0.000 0.698 127 G HN 0.893 nan 8.290 nan 0.000 0.521 128 G N -0.817 108.033 108.800 0.084 0.000 2.539 128 G HA2 0.604 4.564 3.960 0.000 0.000 0.258 128 G HA3 0.604 4.564 3.960 0.000 0.000 0.258 128 G C 0.009 174.948 174.900 0.064 0.000 1.202 128 G CA -0.583 44.559 45.100 0.071 0.000 0.851 128 G HN 0.549 nan 8.290 nan 0.000 0.556 129 R N -0.432 120.082 120.500 0.023 0.000 2.599 129 R HA 0.545 4.885 4.340 0.000 0.000 0.295 129 R C -0.512 175.755 176.300 -0.056 0.000 0.963 129 R CA -0.504 55.592 56.100 -0.008 0.000 0.883 129 R CB 2.237 32.540 30.300 0.005 0.000 1.171 129 R HN 0.381 nan 8.270 nan 0.000 0.450 130 I N 3.951 124.445 120.570 -0.128 0.000 2.474 130 I HA 0.488 4.658 4.170 0.000 0.000 0.294 130 I C -0.536 175.532 176.117 -0.081 0.000 1.005 130 I CA -0.819 60.388 61.300 -0.154 0.000 1.113 130 I CB 1.778 39.582 38.000 -0.327 0.000 1.289 130 I HN 0.450 nan 8.210 nan 0.000 0.436 131 I N 6.254 126.797 120.570 -0.045 0.000 2.500 131 I HA 0.318 4.488 4.170 0.000 0.000 0.286 131 I C -0.809 175.300 176.117 -0.014 0.000 1.063 131 I CA -0.682 60.619 61.300 0.002 0.000 1.062 131 I CB 2.111 40.109 38.000 -0.003 0.000 1.223 131 I HN 0.140 nan 8.210 nan 0.000 0.435 132 V N 4.323 124.232 119.914 -0.008 0.000 2.398 132 V HA 0.389 4.509 4.120 0.000 0.000 0.286 132 V C 0.260 176.355 176.094 0.001 0.000 1.026 132 V CA -0.463 61.828 62.300 -0.015 0.000 0.868 132 V CB 1.634 33.440 31.823 -0.029 0.000 0.982 132 V HN 0.683 nan 8.190 nan 0.000 0.443 133 T N 4.704 119.255 114.554 -0.004 0.000 2.728 133 T HA 0.607 4.957 4.350 0.000 0.000 0.296 133 T C 0.171 174.871 174.700 -0.001 0.000 0.940 133 T CA -0.138 61.961 62.100 -0.002 0.000 1.013 133 T CB 1.053 69.913 68.868 -0.014 0.000 0.912 133 T HN 0.907 nan 8.240 nan 0.000 0.484 134 A N 3.929 126.753 122.820 0.007 0.000 2.287 134 A HA 0.645 4.965 4.320 0.000 0.000 0.317 134 A C 0.656 178.246 177.584 0.009 0.000 1.220 134 A CA -0.612 51.431 52.037 0.009 0.000 0.835 134 A CB 0.288 19.298 19.000 0.017 0.000 1.180 134 A HN 0.721 nan 8.150 nan 0.000 0.500 135 I N 1.825 122.399 120.570 0.007 0.000 2.927 135 I HA 0.126 4.296 4.170 0.000 0.000 0.268 135 I C 0.647 176.770 176.117 0.010 0.000 1.153 135 I CA 0.957 62.260 61.300 0.005 0.000 1.459 135 I CB -0.635 37.365 38.000 -0.001 0.000 1.149 135 I HN 0.522 nan 8.210 nan 0.000 0.443 136 L N 1.082 122.313 121.223 0.014 0.000 2.312 136 L HA 0.153 4.493 4.340 0.000 0.000 0.281 136 L C 1.408 178.295 176.870 0.028 0.000 1.070 136 L CA -0.403 54.448 54.840 0.018 0.000 0.805 136 L CB 1.526 43.596 42.059 0.018 0.000 1.174 136 L HN 0.045 nan 8.230 nan 0.000 0.434 137 L N 2.194 123.433 121.223 0.027 0.000 2.129 137 L HA -0.202 4.138 4.340 0.000 0.000 0.212 137 L C 2.017 178.925 176.870 0.062 0.000 1.087 137 L CA 1.945 56.806 54.840 0.036 0.000 0.757 137 L CB -0.338 41.732 42.059 0.017 0.000 0.896 137 L HN 0.642 nan 8.230 nan 0.000 0.434 138 E N -0.681 119.553 120.200 0.057 0.000 2.072 138 E HA -0.120 4.230 4.350 0.000 0.000 0.190 138 E C 2.097 178.768 176.600 0.119 0.000 0.982 138 E CA 1.700 58.153 56.400 0.088 0.000 0.803 138 E CB -0.582 29.152 29.700 0.058 0.000 0.755 138 E HN 0.505 nan 8.360 nan 0.000 0.453 139 T N 0.966 115.563 114.554 0.072 0.000 2.746 139 T HA -0.130 4.220 4.350 0.000 0.000 0.267 139 T C 1.584 176.316 174.700 0.054 0.000 1.039 139 T CA 1.310 63.441 62.100 0.052 0.000 1.142 139 T CB -0.152 68.733 68.868 0.028 0.000 0.866 139 T HN 0.097 nan 8.240 nan 0.000 0.444 140 K N 0.413 120.854 120.400 0.067 0.000 2.020 140 K HA -0.116 4.204 4.320 0.000 0.000 0.212 140 K C 1.961 178.611 176.600 0.083 0.000 1.050 140 K CA 1.618 57.942 56.287 0.062 0.000 0.929 140 K CB -0.403 32.140 32.500 0.072 0.000 0.714 140 K HN 0.257 nan 8.250 nan 0.000 0.443 141 F N 2.195 122.141 119.950 -0.008 0.000 2.060 141 F HA -0.211 4.316 4.527 0.000 0.000 0.295 141 F C 2.501 178.298 175.800 -0.006 0.000 1.120 141 F CA 1.898 59.893 58.000 -0.007 0.000 1.205 141 F CB -0.418 38.579 39.000 -0.005 0.000 0.986 141 F HN 0.011 nan 8.300 nan 0.000 0.470 142 E N 1.429 121.666 120.200 0.063 0.000 2.114 142 E HA -0.142 4.208 4.350 0.000 0.000 0.199 142 E C 1.072 177.595 176.600 -0.127 0.000 1.008 142 E CA 1.096 57.468 56.400 -0.047 0.000 0.810 142 E CB -0.720 29.017 29.700 0.063 0.000 0.739 142 E HN 0.449 nan 8.360 nan 0.000 0.456 146 C N 2.118 121.345 119.300 -0.121 0.000 2.388 146 C HA -0.111 4.349 4.460 0.000 0.000 0.277 146 C C 2.554 177.556 174.990 0.020 0.000 1.210 146 C CA 1.247 60.243 59.018 -0.037 0.000 1.743 146 C CB -1.246 26.481 27.740 -0.021 0.000 2.047 146 C HN 0.461 nan 8.230 nan 0.000 0.458 147 L N 0.208 121.437 121.223 0.010 0.000 2.081 147 L HA -0.228 4.112 4.340 0.000 0.000 0.212 147 L C 2.835 179.816 176.870 0.186 0.000 1.080 147 L CA 1.782 56.687 54.840 0.109 0.000 0.754 147 L CB -0.737 41.292 42.059 -0.049 0.000 0.893 147 L HN 0.416 nan 8.230 nan 0.000 0.433 148 R N 0.068 120.594 120.500 0.044 0.000 2.090 148 R HA -0.141 4.199 4.340 0.000 0.000 0.228 148 R C 1.721 178.027 176.300 0.010 0.000 1.110 148 R CA 1.509 57.623 56.100 0.022 0.000 0.973 148 R CB 0.004 30.281 30.300 -0.038 0.000 0.869 148 R HN 0.290 nan 8.270 nan 0.000 0.440 149 D N 0.406 120.806 120.400 0.000 0.000 2.219 149 D HA -0.095 4.545 4.640 0.000 0.000 0.205 149 D C 1.217 177.510 176.300 -0.012 0.000 0.970 149 D CA 0.893 54.886 54.000 -0.011 0.000 0.851 149 D CB 0.112 40.903 40.800 -0.014 0.000 0.943 149 D HN 0.289 nan 8.370 nan 0.000 0.488 150 L N -0.552 120.686 121.223 0.026 0.000 2.629 150 L HA 0.260 4.600 4.340 0.000 0.000 0.230 150 L C 1.254 177.983 176.870 -0.234 0.000 1.151 150 L CA 0.043 54.867 54.840 -0.028 0.000 0.924 150 L CB -0.201 41.945 42.059 0.146 0.000 1.137 150 L HN 0.072 nan 8.230 nan 0.000 0.457 151 G N -0.127 108.585 108.800 -0.147 0.000 2.153 151 G HA2 -0.310 3.651 3.960 0.000 0.000 0.252 151 G HA3 -0.310 3.651 3.960 0.000 0.000 0.252 151 G C 0.078 174.834 174.900 -0.240 0.000 0.994 151 G CA -0.172 44.809 45.100 -0.199 0.000 0.698 151 G HN 0.246 nan 8.290 nan 0.000 0.521 152 F N 0.557 120.485 119.950 -0.036 0.000 2.378 152 F HA 0.430 4.957 4.527 -0.000 0.000 0.325 152 F C 0.782 176.553 175.800 -0.048 0.000 1.097 152 F CA -0.662 57.316 58.000 -0.036 0.000 1.079 152 F CB 0.878 39.855 39.000 -0.038 0.000 1.240 152 F HN -0.070 nan 8.300 nan 0.000 0.519 153 D N 1.948 122.461 120.400 0.188 0.000 2.347 153 D HA 0.262 4.902 4.640 0.000 0.000 0.235 153 D C -0.692 175.614 176.300 0.011 0.000 1.149 153 D CA 0.083 54.120 54.000 0.062 0.000 0.850 153 D CB 1.616 42.441 40.800 0.042 0.000 1.061 153 D HN 0.047 nan 8.370 nan 0.000 0.487 154 V N 3.744 123.630 119.914 -0.045 0.000 2.481 154 V HA 0.316 4.436 4.120 0.000 0.000 0.286 154 V C 0.482 176.431 176.094 -0.242 0.000 1.042 154 V CA -0.728 61.486 62.300 -0.144 0.000 0.928 154 V CB 1.556 33.310 31.823 -0.114 0.000 0.986 154 V HN 0.436 nan 8.190 nan 0.000 0.462 155 N N 3.218 121.634 118.700 -0.473 0.000 2.312 155 N HA 0.696 5.436 4.740 0.000 0.000 0.296 155 N C -1.218 173.934 175.510 -0.596 0.000 1.193 155 N CA -0.471 52.216 53.050 -0.604 0.000 0.773 155 N CB 3.248 41.099 38.487 -1.060 0.000 1.435 155 N HN 0.704 nan 8.380 nan 0.000 0.484 156 I N -0.198 120.196 120.570 -0.294 0.000 2.656 156 I HA 0.380 4.550 4.170 0.000 0.000 0.292 156 I C -1.335 174.812 176.117 0.051 0.000 1.144 156 I CA -0.225 61.021 61.300 -0.090 0.000 1.038 156 I CB 2.162 40.128 38.000 -0.057 0.000 1.244 156 I HN 0.330 nan 8.210 nan 0.000 0.420 157 T N 5.645 120.281 114.554 0.137 0.000 2.881 157 T HA 0.341 4.691 4.350 0.000 0.000 0.291 157 T C -0.957 173.789 174.700 0.077 0.000 0.990 157 T CA -0.503 61.672 62.100 0.125 0.000 0.976 157 T CB 1.487 70.457 68.868 0.171 0.000 0.970 157 T HN 0.463 nan 8.240 nan 0.000 0.438 158 E N 3.093 123.323 120.200 0.050 0.000 2.146 158 E HA 0.362 4.712 4.350 0.000 0.000 0.282 158 E C -0.757 175.860 176.600 0.028 0.000 0.989 158 E CA -0.409 56.012 56.400 0.035 0.000 0.799 158 E CB 1.394 31.111 29.700 0.028 0.000 1.088 158 E HN 0.513 nan 8.360 nan 0.000 0.397 159 L N 3.981 125.217 121.223 0.021 0.000 2.287 159 L HA 0.347 4.687 4.340 0.000 0.000 0.287 159 L C 0.100 176.976 176.870 0.010 0.000 1.022 159 L CA -0.451 54.398 54.840 0.014 0.000 0.814 159 L CB 1.016 43.081 42.059 0.008 0.000 1.217 159 L HN 0.243 nan 8.230 nan 0.000 0.420 160 N N 5.420 124.126 118.700 0.009 0.000 2.558 160 N HA 0.447 5.187 4.740 0.000 0.000 0.242 160 N C -0.871 174.643 175.510 0.006 0.000 0.979 160 N CA -0.353 52.701 53.050 0.007 0.000 0.931 160 N CB 1.906 40.398 38.487 0.008 0.000 1.122 160 N HN 0.385 nan 8.380 nan 0.000 0.508 161 I N 1.387 121.960 120.570 0.004 0.000 2.437 161 I HA 0.567 4.737 4.170 0.000 0.000 0.298 161 I C 0.206 176.325 176.117 0.004 0.000 0.984 161 I CA -0.689 60.614 61.300 0.004 0.000 1.214 161 I CB 1.753 39.754 38.000 0.003 0.000 1.365 161 I HN 0.309 nan 8.210 nan 0.000 0.469 162 A N 5.935 128.758 122.820 0.005 0.000 2.398 162 A HA 0.827 5.147 4.320 0.000 0.000 0.301 162 A C -0.664 176.923 177.584 0.005 0.000 1.041 162 A CA -0.748 51.292 52.037 0.005 0.000 0.711 162 A CB 1.192 20.195 19.000 0.005 0.000 1.240 162 A HN 0.727 nan 8.150 nan 0.000 0.420 163 R N 1.076 121.580 120.500 0.006 0.000 2.711 163 R HA 0.619 4.959 4.340 0.000 0.000 0.284 163 R C 0.289 176.593 176.300 0.006 0.000 0.968 163 R CA -0.651 55.453 56.100 0.007 0.000 0.924 163 R CB 2.218 32.523 30.300 0.009 0.000 1.162 163 R HN 0.823 nan 8.270 nan 0.000 0.465 164 G N 1.186 109.989 108.800 0.006 0.000 2.415 164 G HA2 0.248 4.208 3.960 0.000 0.000 0.269 164 G HA3 0.248 4.208 3.960 0.000 0.000 0.269 164 G C -0.647 174.256 174.900 0.006 0.000 1.209 164 G CA -0.429 44.674 45.100 0.006 0.000 0.835 164 G HN 0.430 nan 8.290 nan 0.000 0.534 165 R N 1.640 122.144 120.500 0.006 0.000 2.393 165 R HA 0.563 4.903 4.340 0.000 0.000 0.315 165 R C -0.131 176.172 176.300 0.005 0.000 0.952 165 R CA -0.699 55.404 56.100 0.006 0.000 0.842 165 R CB 1.265 31.569 30.300 0.007 0.000 1.163 165 R HN 0.568 nan 8.270 nan 0.000 0.450 166 A N 6.303 129.126 122.820 0.005 0.000 2.404 166 A HA 0.379 4.699 4.320 0.000 0.000 0.273 166 A C -0.351 177.236 177.584 0.004 0.000 1.144 166 A CA -0.324 51.716 52.037 0.004 0.000 0.806 166 A CB 0.211 19.214 19.000 0.004 0.000 1.080 166 A HN 0.713 nan 8.150 nan 0.000 0.509 167 L N 1.266 122.491 121.223 0.004 0.000 2.299 167 L HA 0.398 4.738 4.340 0.000 0.000 0.268 167 L C 0.520 177.391 176.870 0.003 0.000 1.012 167 L CA -1.075 53.767 54.840 0.003 0.000 0.816 167 L CB 0.861 42.922 42.059 0.003 0.000 1.355 167 L HN 0.628 nan 8.230 nan 0.000 0.457 168 D N 0.217 120.619 120.400 0.003 0.000 2.097 168 D HA -0.120 4.520 4.640 0.000 0.000 0.197 168 D C 1.937 178.238 176.300 0.002 0.000 0.984 168 D CA 1.353 55.354 54.000 0.002 0.000 0.826 168 D CB 0.005 40.806 40.800 0.002 0.000 0.973 168 D HN 0.472 nan 8.370 nan 0.000 0.460 169 R N 0.704 121.205 120.500 0.002 0.000 2.193 169 R HA 0.118 4.458 4.340 0.000 0.000 0.229 169 R C 1.135 177.436 176.300 0.002 0.000 1.110 169 R CA 1.086 57.187 56.100 0.002 0.000 0.988 169 R CB -0.165 30.137 30.300 0.002 0.000 0.871 169 R HN 0.174 nan 8.270 nan 0.000 0.458 170 G N -0.851 107.951 108.800 0.002 0.000 2.340 170 G HA2 -0.010 3.950 3.960 0.000 0.000 0.282 170 G HA3 -0.010 3.950 3.960 0.000 0.000 0.282 170 G C -0.981 173.921 174.900 0.003 0.000 1.312 170 G CA -0.470 44.632 45.100 0.002 0.000 0.942 170 G HN 0.048 nan 8.290 nan 0.000 0.495 175 S N 4.715 120.417 115.700 0.004 0.000 2.565 175 S HA 0.621 5.091 4.470 0.000 0.000 0.274 175 S C 0.029 174.631 174.600 0.004 0.000 1.309 175 S CA -0.744 57.458 58.200 0.004 0.000 1.043 175 S CB 0.912 64.115 63.200 0.004 0.000 0.939 175 S HN 0.551 nan 8.310 nan 0.000 0.504 176 R N 2.068 122.570 120.500 0.003 0.000 2.573 176 R HA 0.385 4.725 4.340 0.000 0.000 0.272 176 R C -0.128 176.173 176.300 0.001 0.000 1.009 176 R CA -0.836 55.265 56.100 0.001 0.000 1.059 176 R CB 0.211 30.511 30.300 0.000 0.000 1.112 176 R HN 0.548 nan 8.270 nan 0.000 0.517 177 N N 1.856 120.556 118.700 -0.000 0.000 2.453 177 N HA 0.171 4.911 4.740 0.000 0.000 0.253 177 N C -2.257 173.254 175.510 0.001 0.000 1.252 177 N CA -1.228 51.822 53.050 0.001 0.000 0.917 177 N CB -0.199 38.288 38.487 -0.001 0.000 1.117 177 N HN 0.163 nan 8.380 nan 0.000 0.442 178 P HA 0.066 nan 4.420 nan 0.000 0.266 178 P C -0.762 176.542 177.300 0.006 0.000 1.195 178 P CA 0.065 63.169 63.100 0.007 0.000 0.768 178 P CB 0.608 32.313 31.700 0.009 0.000 0.838 179 V N 2.183 122.102 119.914 0.008 0.000 2.577 179 V HA 0.658 4.778 4.120 0.000 0.000 0.303 179 V C -0.087 176.017 176.094 0.016 0.000 1.042 179 V CA -0.811 61.493 62.300 0.007 0.000 0.872 179 V CB 1.802 33.624 31.823 -0.000 0.000 0.998 179 V HN 0.649 nan 8.190 nan 0.000 0.423 180 A N 5.586 128.418 122.820 0.021 0.000 2.324 180 A HA 0.924 5.244 4.320 0.000 0.000 0.330 180 A C -0.881 176.727 177.584 0.040 0.000 1.165 180 A CA -0.565 51.492 52.037 0.033 0.000 0.813 180 A CB 0.948 19.967 19.000 0.032 0.000 1.197 180 A HN 0.808 nan 8.150 nan 0.000 0.484 181 L N 3.018 124.284 121.223 0.072 0.000 2.316 181 L HA 0.408 4.748 4.340 0.000 0.000 0.280 181 L C -1.226 175.747 176.870 0.171 0.000 1.006 181 L CA -0.514 54.389 54.840 0.104 0.000 0.836 181 L CB 1.284 43.404 42.059 0.103 0.000 1.221 181 L HN 0.552 nan 8.230 nan 0.000 0.418 182 I N 4.495 125.122 120.570 0.096 0.000 2.331 182 I HA 0.338 4.508 4.170 0.000 0.000 0.292 182 I C -0.405 175.755 176.117 0.072 0.000 0.998 182 I CA -0.239 61.070 61.300 0.016 0.000 1.267 182 I CB 0.864 38.835 38.000 -0.047 0.000 1.386 182 I HN 0.328 nan 8.210 nan 0.000 0.476 183 Y N 2.288 122.545 120.300 -0.072 0.000 2.534 183 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 183 Y C -0.212 175.628 175.900 -0.099 0.000 1.031 183 Y CA -1.404 56.640 58.100 -0.094 0.000 1.022 183 Y CB 0.797 39.217 38.460 -0.066 0.000 1.292 183 Y HN 0.560 nan 8.280 nan 0.000 0.459 184 T N -0.037 114.482 114.554 -0.057 0.000 2.889 184 T HA 0.603 4.953 4.350 0.000 0.000 0.291 184 T C 0.672 175.414 174.700 0.069 0.000 0.995 184 T CA -0.174 61.868 62.100 -0.096 0.000 1.092 184 T CB 1.031 69.692 68.868 -0.344 0.000 0.954 184 T HN 1.219 nan 8.240 nan 0.000 0.506 185 G N 1.765 110.612 108.800 0.079 0.000 2.484 185 G HA2 0.415 4.375 3.960 0.000 0.000 0.235 185 G HA3 0.415 4.375 3.960 0.000 0.000 0.235 185 G C 0.193 175.168 174.900 0.125 0.000 1.282 185 G CA -0.706 44.462 45.100 0.114 0.000 0.857 185 G HN 0.852 nan 8.290 nan 0.000 0.571 186 V N 0.000 119.978 119.914 0.107 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.351 62.300 0.086 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