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 1l3b_1_H 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 0.000 176.131 176.117 0.024 0.000 1.063 2 I CA 0.000 61.229 61.300 -0.119 0.000 1.566 2 I CB 0.000 37.774 38.000 -0.376 0.000 1.214 3 P HA 0.281 nan 4.420 nan 0.000 0.274 3 P C -0.030 177.366 177.300 0.160 0.000 1.237 3 P CA -0.071 63.072 63.100 0.072 0.000 0.793 3 P CB 1.238 32.958 31.700 0.033 0.000 0.977 4 D N 1.049 121.549 120.400 0.167 0.000 2.242 4 D HA -0.252 4.388 4.640 0.000 0.000 0.193 4 D C 1.248 177.684 176.300 0.227 0.000 1.005 4 D CA 2.344 56.472 54.000 0.214 0.000 0.856 4 D CB -1.033 39.829 40.800 0.103 0.000 1.001 4 D HN 0.626 nan 8.370 nan 0.000 0.452 5 D N 0.060 120.532 120.400 0.120 0.000 2.421 5 D HA -0.182 4.458 4.640 0.000 0.000 0.223 5 D C 1.131 177.475 176.300 0.072 0.000 0.979 5 D CA 0.801 54.854 54.000 0.088 0.000 0.959 5 D CB -0.410 40.420 40.800 0.050 0.000 0.874 5 D HN 0.355 nan 8.370 nan 0.000 0.513 6 E N -1.543 118.695 120.200 0.062 0.000 2.481 6 E HA 0.140 4.490 4.350 0.000 0.000 0.198 6 E C -0.488 176.049 176.600 -0.107 0.000 1.027 6 E CA -0.384 55.993 56.400 -0.038 0.000 0.900 6 E CB 0.259 29.898 29.700 -0.101 0.000 0.993 6 E HN 0.237 nan 8.360 nan 0.000 0.482 7 F N 0.403 120.398 119.950 0.075 0.000 2.425 7 F HA 0.382 4.909 4.527 0.000 0.000 0.331 7 F C 0.479 176.308 175.800 0.049 0.000 1.085 7 F CA -0.874 57.174 58.000 0.081 0.000 1.028 7 F CB 1.090 40.120 39.000 0.049 0.000 1.177 7 F HN -0.172 nan 8.300 nan 0.000 0.487 8 I N 3.162 123.881 120.570 0.248 0.000 2.347 8 I HA 0.094 4.264 4.170 0.000 0.000 0.294 8 I C 0.002 176.199 176.117 0.133 0.000 1.090 8 I CA -0.117 61.265 61.300 0.138 0.000 1.314 8 I CB 0.326 38.382 38.000 0.095 0.000 1.423 8 I HN 0.435 nan 8.210 nan 0.000 0.503 9 K N 6.811 127.270 120.400 0.099 0.000 2.262 9 K HA 0.153 4.473 4.320 0.000 0.000 0.282 9 K C -0.164 176.461 176.600 0.042 0.000 1.066 9 K CA -0.526 55.800 56.287 0.066 0.000 0.901 9 K CB 0.616 33.151 32.500 0.058 0.000 1.089 9 K HN 0.471 nan 8.250 nan 0.000 0.476 10 N N 6.496 125.215 118.700 0.032 0.000 2.414 10 N HA 0.112 4.852 4.740 0.000 0.000 0.256 10 N C -1.686 173.833 175.510 0.014 0.000 1.029 10 N CA -2.002 51.061 53.050 0.022 0.000 0.948 10 N CB 1.407 39.906 38.487 0.019 0.000 1.102 10 N HN 0.458 nan 8.380 nan 0.000 0.496 11 P HA -0.213 nan 4.420 nan 0.000 0.218 11 P C 1.201 178.505 177.300 0.006 0.000 1.152 11 P CA 1.246 64.352 63.100 0.009 0.000 0.857 11 P CB 0.338 32.044 31.700 0.009 0.000 0.787 12 S N -0.997 114.706 115.700 0.006 0.000 2.406 12 S HA -0.001 4.469 4.470 0.000 0.000 0.228 12 S C 0.910 175.511 174.600 0.002 0.000 1.020 12 S CA 0.201 58.403 58.200 0.004 0.000 0.965 12 S CB -0.596 62.607 63.200 0.005 0.000 0.798 12 S HN -0.073 nan 8.310 nan 0.000 0.488 13 V N 4.551 124.465 119.914 0.001 0.000 2.439 13 V HA 0.452 4.572 4.120 0.000 0.000 0.282 13 V C -1.994 174.094 176.094 -0.011 0.000 1.039 13 V CA -2.061 60.237 62.300 -0.004 0.000 0.913 13 V CB 1.273 33.094 31.823 -0.003 0.000 0.983 13 V HN 0.394 nan 8.190 nan 0.000 0.460 14 P HA 0.494 nan 4.420 nan 0.000 0.274 14 P C 0.171 177.445 177.300 -0.044 0.000 1.246 14 P CA 0.607 63.692 63.100 -0.025 0.000 0.795 14 P CB 1.195 32.881 31.700 -0.023 0.000 1.006 15 G N 0.679 109.448 108.800 -0.052 0.000 2.498 15 G HA2 -0.037 3.923 3.960 0.000 0.000 0.651 15 G HA3 -0.037 3.923 3.960 0.000 0.000 0.651 15 G C -3.145 171.704 174.900 -0.083 0.000 1.284 15 G CA -0.638 44.408 45.100 -0.089 0.000 0.950 15 G HN 0.626 nan 8.290 nan 0.000 0.511 16 P HA 0.370 nan 4.420 nan 0.000 0.274 16 P C 0.101 177.288 177.300 -0.188 0.000 1.256 16 P CA 0.095 63.020 63.100 -0.292 0.000 0.795 16 P CB 0.503 31.871 31.700 -0.553 0.000 1.038 17 T N 0.944 115.375 114.554 -0.204 0.000 2.834 17 T HA 0.328 4.678 4.350 0.000 0.000 0.298 17 T C 0.841 175.487 174.700 -0.091 0.000 0.966 17 T CA 0.009 62.036 62.100 -0.122 0.000 1.141 17 T CB 0.069 68.869 68.868 -0.114 0.000 0.905 17 T HN 0.570 nan 8.240 nan 0.000 0.535 21 V N 1.455 121.352 119.914 -0.028 0.000 2.453 21 V HA -0.119 4.001 4.120 0.000 0.000 0.247 21 V C 2.055 178.122 176.094 -0.046 0.000 1.048 21 V CA 1.937 64.214 62.300 -0.039 0.000 1.049 21 V CB -0.373 31.428 31.823 -0.038 0.000 0.672 21 V HN 0.149 nan 8.190 nan 0.000 0.457 22 R N -0.850 119.626 120.500 -0.041 0.000 2.120 22 R HA -0.177 4.163 4.340 0.000 0.000 0.234 22 R C 2.407 178.685 176.300 -0.037 0.000 1.123 22 R CA 1.639 57.714 56.100 -0.041 0.000 0.975 22 R CB -0.800 29.480 30.300 -0.033 0.000 0.866 22 R HN 0.566 nan 8.270 nan 0.000 0.446 23 C N 0.659 119.941 119.300 -0.031 0.000 2.462 23 C HA -0.057 4.403 4.460 0.000 0.000 0.278 23 C C 2.497 177.458 174.990 -0.048 0.000 1.253 23 C CA 0.532 59.531 59.018 -0.031 0.000 1.713 23 C CB -0.933 26.793 27.740 -0.023 0.000 2.049 23 C HN 0.463 nan 8.230 nan 0.000 0.477 24 L N 1.104 122.292 121.223 -0.058 0.000 2.131 24 L HA 0.136 4.476 4.340 0.000 0.000 0.210 24 L C 1.255 178.059 176.870 -0.112 0.000 1.092 24 L CA 1.449 56.238 54.840 -0.086 0.000 0.759 24 L CB -0.856 41.149 42.059 -0.089 0.000 0.903 24 L HN 0.348 nan 8.230 nan 0.000 0.435 28 L N 1.825 122.972 121.223 -0.127 0.000 2.270 28 L HA 0.228 4.568 4.340 0.000 0.000 0.210 28 L C 2.766 179.589 176.870 -0.078 0.000 1.104 28 L CA 1.475 56.220 54.840 -0.159 0.000 0.804 28 L CB -0.424 41.429 42.059 -0.342 0.000 0.937 28 L HN 0.516 nan 8.230 nan 0.000 0.450 29 A N -0.335 122.448 122.820 -0.063 0.000 1.929 29 A HA -0.125 4.195 4.320 0.000 0.000 0.216 29 A C 0.931 178.506 177.584 -0.016 0.000 1.176 29 A CA 0.430 52.448 52.037 -0.032 0.000 0.628 29 A CB -0.156 18.826 19.000 -0.030 0.000 0.816 29 A HN 0.517 nan 8.150 nan 0.000 0.444 30 E N -1.098 119.091 120.200 -0.019 0.000 2.230 30 E HA -0.146 4.204 4.350 0.000 0.000 0.206 30 E C -2.258 174.341 176.600 -0.002 0.000 1.309 30 E CA 0.231 56.626 56.400 -0.008 0.000 0.697 30 E CB -2.015 27.685 29.700 -0.001 0.000 1.146 30 E HN 0.474 nan 8.360 nan 0.000 0.363 31 P HA 0.146 nan 4.420 nan 0.000 0.268 31 P C 0.290 177.593 177.300 0.005 0.000 1.204 31 P CA 0.227 63.328 63.100 0.002 0.000 0.768 31 P CB 0.967 32.667 31.700 0.000 0.000 0.842 32 G N 2.054 110.859 108.800 0.009 0.000 2.448 32 G HA2 0.264 4.224 3.960 0.000 0.000 0.324 32 G HA3 0.264 4.224 3.960 0.000 0.000 0.324 32 G C 0.509 175.416 174.900 0.012 0.000 1.203 32 G CA -0.631 44.475 45.100 0.010 0.000 0.954 32 G HN 0.184 nan 8.290 nan 0.000 0.480 33 K N 0.982 121.388 120.400 0.010 0.000 2.442 33 K HA -0.039 4.281 4.320 0.000 0.000 0.198 33 K C 0.959 177.568 176.600 0.014 0.000 1.044 33 K CA 0.536 56.829 56.287 0.010 0.000 0.948 33 K CB 0.193 32.697 32.500 0.008 0.000 0.762 33 K HN 0.453 nan 8.250 nan 0.000 0.472 34 N N 0.949 119.659 118.700 0.016 0.000 2.205 34 N HA -0.005 4.735 4.740 0.000 0.000 0.201 34 N C -0.414 175.112 175.510 0.027 0.000 1.128 34 N CA -0.001 53.061 53.050 0.020 0.000 0.867 34 N CB 0.655 39.153 38.487 0.018 0.000 0.996 34 N HN 0.155 nan 8.380 nan 0.000 0.503 35 D N 0.761 121.177 120.400 0.027 0.000 2.357 35 D HA 0.134 4.774 4.640 0.000 0.000 0.242 35 D C 0.087 176.417 176.300 0.049 0.000 1.153 35 D CA 0.159 54.179 54.000 0.033 0.000 0.918 35 D CB 2.158 42.974 40.800 0.027 0.000 1.181 35 D HN -0.268 nan 8.370 nan 0.000 0.435 36 V N 1.127 121.078 119.914 0.062 0.000 2.378 36 V HA 0.609 4.729 4.120 0.000 0.000 0.288 36 V C 0.001 176.155 176.094 0.100 0.000 1.016 36 V CA -0.555 61.810 62.300 0.107 0.000 0.840 36 V CB 1.298 33.189 31.823 0.114 0.000 0.994 36 V HN 0.687 nan 8.190 nan 0.000 0.431 37 A N 4.461 127.359 122.820 0.130 0.000 2.380 37 A HA 0.921 5.241 4.320 0.000 0.000 0.315 37 A C -1.120 176.554 177.584 0.150 0.000 1.101 37 A CA -0.686 51.411 52.037 0.100 0.000 0.771 37 A CB 2.183 21.218 19.000 0.059 0.000 1.287 37 A HN 0.807 nan 8.150 nan 0.000 0.436 38 V N 1.183 121.151 119.914 0.090 0.000 2.604 38 V HA 0.636 4.756 4.120 0.000 0.000 0.305 38 V C -1.663 174.463 176.094 0.054 0.000 1.043 38 V CA -0.478 61.882 62.300 0.100 0.000 0.888 38 V CB 1.899 33.747 31.823 0.042 0.000 0.995 38 V HN 0.960 nan 8.190 nan 0.000 0.429 39 D N 4.857 125.291 120.400 0.056 0.000 2.462 39 D HA 0.360 5.000 4.640 0.000 0.000 0.245 39 D C -0.765 175.548 176.300 0.021 0.000 1.122 39 D CA -0.126 53.889 54.000 0.025 0.000 0.864 39 D CB 1.801 42.610 40.800 0.016 0.000 1.098 39 D HN 0.319 nan 8.370 nan 0.000 0.541 40 V N 3.402 123.321 119.914 0.009 0.000 2.488 40 V HA 0.536 4.656 4.120 0.000 0.000 0.277 40 V C 1.302 177.395 176.094 -0.002 0.000 1.046 40 V CA 0.335 62.639 62.300 0.006 0.000 0.986 40 V CB 0.907 32.730 31.823 0.001 0.000 0.989 40 V HN 0.891 nan 8.190 nan 0.000 0.475 41 G N 3.854 112.654 108.800 0.000 0.000 2.368 41 G HA2 -0.237 3.723 3.960 0.000 0.000 0.290 41 G HA3 -0.237 3.723 3.960 0.000 0.000 0.290 41 G C 0.739 175.629 174.900 -0.016 0.000 1.098 41 G CA 0.139 45.234 45.100 -0.007 0.000 1.073 41 G HN 1.391 nan 8.290 nan 0.000 0.511 42 C N -0.473 118.820 119.300 -0.011 0.000 2.419 42 C HA 0.415 4.875 4.460 0.000 0.000 0.283 42 C C 2.852 177.818 174.990 -0.040 0.000 1.373 42 C CA 0.739 59.744 59.018 -0.022 0.000 1.781 42 C CB -1.309 26.428 27.740 -0.006 0.000 1.886 42 C HN 2.477 nan 8.230 nan 0.000 0.520 43 G N 1.421 110.203 108.800 -0.030 0.000 2.684 43 G HA2 -0.408 3.552 3.960 0.000 0.000 0.332 43 G HA3 -0.408 3.552 3.960 0.000 0.000 0.332 43 G C 0.974 175.847 174.900 -0.045 0.000 1.306 43 G CA 1.827 46.905 45.100 -0.037 0.000 1.002 43 G HN 0.587 nan 8.290 nan 0.000 0.545 44 T N 1.307 115.815 114.554 -0.076 0.000 2.822 44 T HA 0.198 4.548 4.350 0.000 0.000 0.270 44 T C 2.285 176.927 174.700 -0.097 0.000 1.064 44 T CA 2.879 64.926 62.100 -0.087 0.000 1.131 44 T CB -0.621 68.147 68.868 -0.166 0.000 0.858 44 T HN 2.469 nan 8.240 nan 0.000 0.483 45 G N -0.268 108.453 108.800 -0.131 0.000 2.168 45 G HA2 -0.144 3.816 3.960 0.000 0.000 0.197 45 G HA3 -0.144 3.816 3.960 0.000 0.000 0.197 45 G C 0.983 175.774 174.900 -0.181 0.000 0.997 45 G CA 0.186 45.235 45.100 -0.085 0.000 0.658 45 G HN 0.672 nan 8.290 nan 0.000 0.513 46 G N 0.561 109.098 108.800 -0.440 0.000 2.545 46 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 46 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 46 G C 1.837 176.633 174.900 -0.173 0.000 1.218 46 G CA 2.488 47.265 45.100 -0.538 0.000 0.787 46 G HN 1.018 nan 8.290 nan 0.000 0.571 47 V N 0.826 120.664 119.914 -0.126 0.000 2.287 47 V HA -0.204 3.916 4.120 0.000 0.000 0.248 47 V C 3.185 179.265 176.094 -0.024 0.000 1.053 47 V CA 2.431 64.695 62.300 -0.060 0.000 1.027 47 V CB -1.055 30.735 31.823 -0.055 0.000 0.646 47 V HN 0.431 nan 8.190 nan 0.000 0.447 48 T N 0.399 114.942 114.554 -0.019 0.000 2.699 48 T HA -0.194 4.156 4.350 0.000 0.000 0.268 48 T C 1.900 176.616 174.700 0.026 0.000 1.036 48 T CA 1.473 63.577 62.100 0.007 0.000 1.147 48 T CB -0.278 68.597 68.868 0.013 0.000 0.862 48 T HN 0.165 nan 8.240 nan 0.000 0.446 49 L N 1.062 122.318 121.223 0.055 0.000 1.970 49 L HA -0.108 4.232 4.340 0.000 0.000 0.212 49 L C 2.779 179.673 176.870 0.040 0.000 1.071 49 L CA 1.836 56.725 54.840 0.081 0.000 0.751 49 L CB -1.030 41.143 42.059 0.190 0.000 0.889 49 L HN 0.280 nan 8.230 nan 0.000 0.432 50 E N 0.205 120.426 120.200 0.035 0.000 2.065 50 E HA -0.244 4.106 4.350 0.000 0.000 0.201 50 E C 2.292 178.895 176.600 0.006 0.000 1.016 50 E CA 1.284 57.692 56.400 0.013 0.000 0.818 50 E CB -0.557 29.146 29.700 0.005 0.000 0.749 50 E HN 0.467 nan 8.360 nan 0.000 0.453 51 L N 0.447 121.674 121.223 0.006 0.000 2.093 51 L HA -0.115 4.225 4.340 0.000 0.000 0.208 51 L C 2.572 179.446 176.870 0.007 0.000 1.085 51 L CA 1.058 55.902 54.840 0.006 0.000 0.755 51 L CB -0.606 41.459 42.059 0.009 0.000 0.904 51 L HN 0.049 nan 8.230 nan 0.000 0.435 52 A N 0.503 123.329 122.820 0.009 0.000 1.927 52 A HA -0.201 4.119 4.320 0.000 0.000 0.220 52 A C 2.178 179.764 177.584 0.004 0.000 1.185 52 A CA 2.004 54.044 52.037 0.005 0.000 0.639 52 A CB -1.246 17.762 19.000 0.013 0.000 0.820 52 A HN 0.463 nan 8.150 nan 0.000 0.451 53 G N -2.225 106.578 108.800 0.005 0.000 3.181 53 G HA2 0.271 4.231 3.960 0.000 0.000 0.219 53 G HA3 0.271 4.231 3.960 0.000 0.000 0.219 53 G C 1.156 176.056 174.900 0.001 0.000 1.182 53 G CA 0.171 45.272 45.100 0.003 0.000 0.791 53 G HN 0.497 nan 8.290 nan 0.000 0.537 54 R N -0.985 119.516 120.500 0.002 0.000 2.555 54 R HA 0.231 4.571 4.340 0.000 0.000 0.312 54 R C 0.183 176.486 176.300 0.006 0.000 0.938 54 R CA 0.145 56.246 56.100 0.003 0.000 1.112 54 R CB 1.260 31.560 30.300 0.001 0.000 1.535 54 R HN 0.307 nan 8.270 nan 0.000 0.525 55 V N -2.503 117.415 119.914 0.008 0.000 3.164 55 V HA 0.454 4.574 4.120 0.000 0.000 0.313 55 V C 0.821 176.922 176.094 0.012 0.000 1.188 55 V CA -0.933 61.375 62.300 0.014 0.000 1.058 55 V CB 2.160 33.996 31.823 0.022 0.000 1.110 55 V HN -0.075 nan 8.190 nan 0.000 0.453 56 R N 0.107 120.619 120.500 0.020 0.000 2.057 56 R HA 0.224 4.564 4.340 0.000 0.000 0.229 56 R C 0.944 177.249 176.300 0.008 0.000 1.136 56 R CA 1.269 57.380 56.100 0.018 0.000 0.952 56 R CB 0.072 30.390 30.300 0.030 0.000 0.848 56 R HN 0.785 nan 8.270 nan 0.000 0.430 57 R N -0.869 119.646 120.500 0.024 0.000 2.698 57 R HA 0.433 4.773 4.340 0.000 0.000 0.275 57 R C -1.967 174.336 176.300 0.005 0.000 1.001 57 R CA -0.673 55.414 56.100 -0.020 0.000 0.896 57 R CB 2.424 32.719 30.300 -0.009 0.000 1.218 57 R HN 0.016 nan 8.270 nan 0.000 0.462 58 V N 4.184 124.039 119.914 -0.099 0.000 2.531 58 V HA 0.473 4.593 4.120 0.000 0.000 0.301 58 V C -1.245 174.770 176.094 -0.130 0.000 1.034 58 V CA -0.814 61.472 62.300 -0.022 0.000 0.865 58 V CB 1.588 33.402 31.823 -0.015 0.000 0.995 58 V HN 0.630 nan 8.190 nan 0.000 0.424 59 Y N 2.737 123.039 120.300 0.004 0.000 2.342 59 Y HA 0.709 5.259 4.550 0.000 0.000 0.338 59 Y C 0.556 176.457 175.900 0.002 0.000 0.965 59 Y CA -0.564 57.538 58.100 0.004 0.000 1.159 59 Y CB 1.730 40.192 38.460 0.003 0.000 1.157 59 Y HN 0.739 nan 8.280 nan 0.000 0.486 60 A N 5.754 128.628 122.820 0.089 0.000 2.260 60 A HA 0.767 5.087 4.320 0.000 0.000 0.314 60 A C -0.531 177.089 177.584 0.060 0.000 1.257 60 A CA -0.501 51.570 52.037 0.057 0.000 0.871 60 A CB 0.075 19.090 19.000 0.024 0.000 1.166 60 A HN 0.784 nan 8.150 nan 0.000 0.522 61 I N 1.695 122.296 120.570 0.051 0.000 2.693 61 I HA 0.550 4.721 4.170 0.000 0.000 0.303 61 I C -0.799 175.331 176.117 0.023 0.000 1.025 61 I CA -0.551 60.773 61.300 0.040 0.000 1.086 61 I CB 2.247 40.271 38.000 0.040 0.000 1.268 61 I HN 0.627 nan 8.210 nan 0.000 0.440 62 D N 3.109 123.521 120.400 0.019 0.000 2.625 62 D HA 0.073 4.713 4.640 0.000 0.000 0.203 62 D C -0.093 176.213 176.300 0.011 0.000 1.230 62 D CA -0.511 53.496 54.000 0.011 0.000 0.784 62 D CB 1.457 42.261 40.800 0.007 0.000 1.936 62 D HN 0.681 nan 8.370 nan 0.000 0.522 63 R N 1.849 122.354 120.500 0.009 0.000 2.323 63 R HA 0.041 4.381 4.340 0.000 0.000 0.198 63 R C 0.344 176.649 176.300 0.007 0.000 0.988 63 R CA 0.029 56.134 56.100 0.008 0.000 1.041 63 R CB -0.150 30.154 30.300 0.007 0.000 0.926 63 R HN 0.029 nan 8.270 nan 0.000 0.476 64 N N 1.386 120.090 118.700 0.007 0.000 2.425 64 N HA 0.206 4.946 4.740 0.000 0.000 0.268 64 N C -2.143 173.372 175.510 0.008 0.000 0.991 64 N CA -2.761 50.292 53.050 0.006 0.000 0.931 64 N CB 1.958 40.447 38.487 0.004 0.000 1.130 64 N HN -0.266 nan 8.380 nan 0.000 0.493 65 P HA -0.104 nan 4.420 nan 0.000 0.216 65 P C 0.388 177.694 177.300 0.009 0.000 1.150 65 P CA 1.291 64.396 63.100 0.009 0.000 0.837 65 P CB 0.295 32.000 31.700 0.008 0.000 0.786 66 E N -0.597 119.608 120.200 0.009 0.000 2.204 66 E HA -0.105 4.245 4.350 0.000 0.000 0.194 66 E C 1.976 178.583 176.600 0.011 0.000 0.989 66 E CA 0.933 57.339 56.400 0.010 0.000 0.824 66 E CB -0.394 29.311 29.700 0.009 0.000 0.756 66 E HN 0.195 nan 8.360 nan 0.000 0.477 67 A N 1.458 124.283 122.820 0.008 0.000 1.897 67 A HA -0.132 4.188 4.320 0.000 0.000 0.215 67 A C 2.117 179.707 177.584 0.011 0.000 1.181 67 A CA 0.769 52.809 52.037 0.006 0.000 0.620 67 A CB -0.246 18.755 19.000 0.001 0.000 0.821 67 A HN 0.089 nan 8.150 nan 0.000 0.443 68 I N 0.341 120.918 120.570 0.012 0.000 2.226 68 I HA -0.160 4.010 4.170 0.000 0.000 0.245 68 I C 2.517 178.645 176.117 0.019 0.000 1.100 68 I CA 1.633 62.943 61.300 0.015 0.000 1.374 68 I CB -1.560 36.449 38.000 0.014 0.000 1.057 68 I HN 0.217 nan 8.210 nan 0.000 0.413 69 S N 0.595 116.306 115.700 0.018 0.000 2.355 69 S HA -0.138 4.332 4.470 0.000 0.000 0.222 69 S C 2.057 176.674 174.600 0.028 0.000 1.031 69 S CA 1.877 60.089 58.200 0.020 0.000 0.993 69 S CB -0.413 62.796 63.200 0.016 0.000 0.859 69 S HN 0.472 nan 8.310 nan 0.000 0.453 70 T N 1.906 116.478 114.554 0.030 0.000 2.720 70 T HA -0.106 4.245 4.350 0.000 0.000 0.268 70 T C 2.002 176.739 174.700 0.061 0.000 1.037 70 T CA 1.749 63.875 62.100 0.043 0.000 1.144 70 T CB -0.693 68.196 68.868 0.034 0.000 0.864 70 T HN 0.398 nan 8.240 nan 0.000 0.444 71 T N 1.176 115.757 114.554 0.046 0.000 2.821 71 T HA -0.020 4.330 4.350 0.000 0.000 0.267 71 T C 1.061 175.804 174.700 0.071 0.000 1.046 71 T CA 0.846 62.981 62.100 0.059 0.000 1.139 71 T CB -0.156 68.731 68.868 0.032 0.000 0.871 71 T HN 0.481 nan 8.240 nan 0.000 0.454 75 L N 2.472 123.792 121.223 0.162 0.000 2.017 75 L HA -0.101 4.239 4.340 0.000 0.000 0.208 75 L C 2.456 179.375 176.870 0.081 0.000 1.073 75 L CA 1.528 56.450 54.840 0.136 0.000 0.745 75 L CB -0.299 41.809 42.059 0.082 0.000 0.894 75 L HN 0.173 nan 8.230 nan 0.000 0.432 76 Q N -0.189 119.631 119.800 0.033 0.000 2.061 76 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 76 Q C 2.253 178.214 176.000 -0.066 0.000 0.984 76 Q CA 1.303 57.100 55.803 -0.009 0.000 0.846 76 Q CB -0.305 28.424 28.738 -0.014 0.000 0.902 76 Q HN 0.479 nan 8.270 nan 0.000 0.421 77 R N 0.128 120.548 120.500 -0.134 0.000 2.249 77 R HA -0.104 4.236 4.340 0.000 0.000 0.230 77 R C 0.859 176.848 176.300 -0.518 0.000 1.121 77 R CA 0.835 56.743 56.100 -0.320 0.000 0.997 77 R CB -0.046 30.007 30.300 -0.411 0.000 0.867 77 R HN 0.448 nan 8.270 nan 0.000 0.465 78 H N -1.257 117.782 119.070 -0.052 0.000 2.512 78 H HA 0.157 4.713 4.556 0.000 0.000 0.276 78 H C 1.080 176.388 175.328 -0.033 0.000 1.126 78 H CA 0.431 56.445 56.048 -0.057 0.000 1.060 78 H CB 0.956 30.674 29.762 -0.074 0.000 1.646 78 H HN 0.333 nan 8.280 nan 0.000 0.571 79 G N 1.660 110.476 108.800 0.026 0.000 2.212 79 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 79 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 79 G C 0.342 175.261 174.900 0.031 0.000 1.002 79 G CA 0.723 45.834 45.100 0.018 0.000 0.729 79 G HN 0.303 nan 8.290 nan 0.000 0.517 80 L N -1.860 119.396 121.223 0.055 0.000 2.416 80 L HA 0.734 5.074 4.340 0.000 0.000 0.263 80 L C 1.771 178.659 176.870 0.030 0.000 1.065 80 L CA -0.069 54.797 54.840 0.044 0.000 0.798 80 L CB 1.292 43.389 42.059 0.063 0.000 1.267 80 L HN 0.758 nan 8.230 nan 0.000 0.467 81 G N -0.836 107.973 108.800 0.015 0.000 2.218 81 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 81 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 81 G C 0.622 175.512 174.900 -0.016 0.000 0.994 81 G CA 0.107 45.208 45.100 0.001 0.000 0.637 81 G HN 0.672 nan 8.290 nan 0.000 0.505 82 D N 0.962 121.354 120.400 -0.013 0.000 2.310 82 D HA -0.048 4.592 4.640 0.000 0.000 0.212 82 D C 1.447 177.727 176.300 -0.034 0.000 0.965 82 D CA 1.428 55.416 54.000 -0.020 0.000 0.879 82 D CB 0.021 40.814 40.800 -0.012 0.000 0.921 82 D HN 0.669 nan 8.370 nan 0.000 0.510 83 N N 0.047 118.722 118.700 -0.040 0.000 2.541 83 N HA 0.054 4.794 4.740 0.000 0.000 0.297 83 N C -0.914 174.538 175.510 -0.097 0.000 1.503 83 N CA -0.220 52.793 53.050 -0.062 0.000 0.919 83 N CB 0.358 38.820 38.487 -0.041 0.000 1.305 83 N HN -0.216 nan 8.380 nan 0.000 0.501 84 V N -0.034 119.818 119.914 -0.103 0.000 2.876 84 V HA 0.551 4.671 4.120 0.000 0.000 0.312 84 V C -0.382 175.616 176.094 -0.159 0.000 1.085 84 V CA -0.505 61.716 62.300 -0.131 0.000 0.945 84 V CB 2.115 33.901 31.823 -0.063 0.000 1.017 84 V HN 0.218 nan 8.190 nan 0.000 0.428 85 T N 5.303 119.719 114.554 -0.230 0.000 2.912 85 T HA 0.553 4.903 4.350 0.000 0.000 0.326 85 T C -0.094 174.562 174.700 -0.074 0.000 1.080 85 T CA -0.233 61.758 62.100 -0.182 0.000 1.000 85 T CB 0.385 69.065 68.868 -0.314 0.000 1.008 85 T HN 0.335 nan 8.240 nan 0.000 0.473 89 G N 2.593 111.403 108.800 0.017 0.000 2.369 89 G HA2 0.047 4.007 3.960 0.000 0.000 0.293 89 G HA3 0.047 4.007 3.960 0.000 0.000 0.293 89 G C -1.486 173.422 174.900 0.013 0.000 1.301 89 G CA -0.831 44.278 45.100 0.015 0.000 0.913 89 G HN 0.329 nan 8.290 nan 0.000 0.540 90 D N 0.334 120.741 120.400 0.011 0.000 2.345 90 D HA 0.584 5.224 4.640 0.000 0.000 0.247 90 D C 1.581 177.886 176.300 0.009 0.000 1.108 90 D CA 0.647 54.652 54.000 0.009 0.000 0.894 90 D CB 1.627 42.431 40.800 0.007 0.000 1.203 90 D HN 0.742 nan 8.370 nan 0.000 0.430 91 A N 5.770 128.595 122.820 0.008 0.000 1.852 91 A HA -0.149 4.171 4.320 0.000 0.000 0.217 91 A C -0.618 176.969 177.584 0.004 0.000 1.215 91 A CA 1.648 53.690 52.037 0.007 0.000 0.641 91 A CB -1.718 17.285 19.000 0.005 0.000 0.838 91 A HN 0.559 nan 8.150 nan 0.000 0.450 92 P HA -0.211 nan 4.420 nan 0.000 0.217 92 P C 1.100 178.400 177.300 -0.001 0.000 1.162 92 P CA 1.965 65.065 63.100 0.000 0.000 0.901 92 P CB -0.169 31.532 31.700 0.002 0.000 0.793 93 E N -1.263 118.938 120.200 0.002 0.000 2.274 93 E HA -0.053 4.297 4.350 0.000 0.000 0.194 93 E C 1.934 178.536 176.600 0.003 0.000 0.996 93 E CA 0.847 57.249 56.400 0.002 0.000 0.840 93 E CB -0.348 29.355 29.700 0.005 0.000 0.772 93 E HN 0.202 nan 8.360 nan 0.000 0.491 94 A N 0.438 123.261 122.820 0.005 0.000 2.072 94 A HA 0.026 4.346 4.320 0.000 0.000 0.216 94 A C 1.992 179.574 177.584 -0.004 0.000 1.156 94 A CA 0.317 52.360 52.037 0.011 0.000 0.701 94 A CB -0.116 18.897 19.000 0.022 0.000 0.816 94 A HN 0.115 nan 8.150 nan 0.000 0.458 95 L N -0.729 120.485 121.223 -0.014 0.000 2.109 95 L HA -0.177 4.163 4.340 0.000 0.000 0.207 95 L C 2.326 179.167 176.870 -0.048 0.000 1.086 95 L CA 0.904 55.723 54.840 -0.035 0.000 0.760 95 L CB -0.458 41.586 42.059 -0.025 0.000 0.910 95 L HN 0.467 nan 8.230 nan 0.000 0.437 96 C N -0.113 119.169 119.300 -0.030 0.000 2.432 96 C HA -0.100 4.360 4.460 0.000 0.000 0.282 96 C C 2.242 177.210 174.990 -0.037 0.000 1.388 96 C CA 0.400 59.400 59.018 -0.030 0.000 1.777 96 C CB -1.016 26.714 27.740 -0.017 0.000 1.882 96 C HN 0.420 nan 8.230 nan 0.000 0.520 97 K N 0.461 120.840 120.400 -0.034 0.000 2.458 97 K HA 0.283 4.603 4.320 0.000 0.000 0.194 97 K C 0.210 176.772 176.600 -0.063 0.000 1.024 97 K CA 0.458 56.728 56.287 -0.028 0.000 1.108 97 K CB 0.137 32.638 32.500 0.001 0.000 0.846 97 K HN 0.511 nan 8.250 nan 0.000 0.518 98 I N 1.642 122.130 120.570 -0.136 0.000 2.525 98 I HA 0.263 4.434 4.170 0.000 0.000 0.301 98 I C -2.235 173.716 176.117 -0.277 0.000 0.992 98 I CA -2.858 58.255 61.300 -0.312 0.000 1.162 98 I CB 1.506 39.225 38.000 -0.469 0.000 1.332 98 I HN -0.243 nan 8.210 nan 0.000 0.458 99 P HA 0.033 nan 4.420 nan 0.000 0.274 99 P C -1.074 176.126 177.300 -0.167 0.000 1.264 99 P CA -0.265 62.727 63.100 -0.179 0.000 0.795 99 P CB 0.386 32.014 31.700 -0.119 0.000 1.064 100 D N 0.383 120.732 120.400 -0.084 0.000 2.341 100 D HA 0.164 4.804 4.640 0.000 0.000 0.245 100 D C 0.150 176.422 176.300 -0.047 0.000 1.106 100 D CA 0.363 54.330 54.000 -0.056 0.000 0.905 100 D CB 0.345 41.131 40.800 -0.022 0.000 1.202 100 D HN 0.175 nan 8.370 nan 0.000 0.426 101 I N -1.708 118.842 120.570 -0.034 0.000 2.797 101 I HA 0.355 4.525 4.170 0.000 0.000 0.307 101 I C 0.157 176.279 176.117 0.009 0.000 1.033 101 I CA -0.686 60.608 61.300 -0.010 0.000 1.071 101 I CB 1.866 39.857 38.000 -0.014 0.000 1.255 101 I HN 0.218 nan 8.210 nan 0.000 0.445 102 D N 2.685 123.096 120.400 0.020 0.000 2.324 102 D HA 0.296 4.936 4.640 0.000 0.000 0.212 102 D C 0.392 176.700 176.300 0.014 0.000 0.984 102 D CA 1.241 55.253 54.000 0.021 0.000 0.885 102 D CB 1.326 42.141 40.800 0.025 0.000 0.996 102 D HN 0.432 nan 8.370 nan 0.000 0.505 103 I N 1.201 121.779 120.570 0.014 0.000 2.410 103 I HA 0.386 4.556 4.170 0.000 0.000 0.286 103 I C -0.738 175.379 176.117 0.000 0.000 1.009 103 I CA -0.743 60.560 61.300 0.004 0.000 1.111 103 I CB 2.162 40.167 38.000 0.009 0.000 1.262 103 I HN -0.209 nan 8.210 nan 0.000 0.443 104 A N 6.682 129.491 122.820 -0.019 0.000 2.304 104 A HA 0.799 5.119 4.320 0.000 0.000 0.314 104 A C -0.786 176.781 177.584 -0.027 0.000 1.187 104 A CA -0.500 51.523 52.037 -0.023 0.000 0.810 104 A CB 1.190 20.166 19.000 -0.040 0.000 1.183 104 A HN 0.437 nan 8.150 nan 0.000 0.487 105 V N 3.021 122.926 119.914 -0.016 0.000 2.495 105 V HA 0.537 4.657 4.120 0.000 0.000 0.298 105 V C -0.480 175.603 176.094 -0.018 0.000 1.031 105 V CA -0.476 61.812 62.300 -0.020 0.000 0.871 105 V CB 1.763 33.575 31.823 -0.019 0.000 0.988 105 V HN 0.639 nan 8.190 nan 0.000 0.432 106 V N 4.138 124.040 119.914 -0.021 0.000 2.409 106 V HA 0.679 4.799 4.120 0.000 0.000 0.290 106 V C 0.668 176.752 176.094 -0.017 0.000 1.017 106 V CA 0.120 62.409 62.300 -0.017 0.000 0.841 106 V CB 1.064 32.875 31.823 -0.020 0.000 1.003 106 V HN 0.942 nan 8.190 nan 0.000 0.426 107 G N 3.295 112.085 108.800 -0.017 0.000 3.372 107 G HA2 0.451 4.411 3.960 0.000 0.000 0.178 107 G HA3 0.451 4.411 3.960 0.000 0.000 0.178 107 G C 0.688 175.580 174.900 -0.013 0.000 1.817 107 G CA 0.009 45.098 45.100 -0.019 0.000 0.996 107 G HN 1.000 nan 8.290 nan 0.000 0.559 108 G N 0.445 109.237 108.800 -0.013 0.000 2.327 108 G HA2 0.364 4.324 3.960 0.000 0.000 0.278 108 G HA3 0.364 4.324 3.960 0.000 0.000 0.278 108 G C 1.018 175.916 174.900 -0.004 0.000 1.145 108 G CA 0.703 45.798 45.100 -0.008 0.000 1.097 108 G HN 0.578 nan 8.290 nan 0.000 0.430 109 S N 2.655 118.354 115.700 -0.001 0.000 2.412 109 S HA 0.366 4.836 4.470 0.000 0.000 0.199 109 S C 1.582 176.184 174.600 0.003 0.000 1.099 109 S CA 0.704 58.904 58.200 0.001 0.000 1.243 109 S CB -0.315 62.887 63.200 0.003 0.000 0.996 109 S HN 1.935 nan 8.310 nan 0.000 0.402 110 G N -0.566 108.238 108.800 0.006 0.000 2.414 110 G HA2 0.452 4.412 3.960 0.000 0.000 0.191 110 G HA3 0.452 4.412 3.960 0.000 0.000 0.191 110 G C 0.769 175.674 174.900 0.008 0.000 1.082 110 G CA 0.174 45.278 45.100 0.006 0.000 0.785 110 G HN 1.700 nan 8.290 nan 0.000 0.484 111 G N -0.427 108.379 108.800 0.011 0.000 2.196 111 G HA2 -0.299 3.661 3.960 0.000 0.000 0.268 111 G HA3 -0.299 3.661 3.960 0.000 0.000 0.268 111 G C 0.607 175.514 174.900 0.012 0.000 0.975 111 G CA 1.273 46.381 45.100 0.013 0.000 0.648 111 G HN 1.038 nan 8.290 nan 0.000 0.538 112 E N -0.615 119.591 120.200 0.009 0.000 2.558 112 E HA 0.377 4.727 4.350 0.000 0.000 0.205 112 E C 1.965 178.568 176.600 0.006 0.000 1.006 112 E CA -0.339 56.065 56.400 0.007 0.000 0.961 112 E CB 0.397 30.100 29.700 0.006 0.000 1.044 112 E HN 0.316 nan 8.360 nan 0.000 0.465 113 L N 1.861 123.087 121.223 0.006 0.000 1.971 113 L HA -0.292 4.048 4.340 0.000 0.000 0.215 113 L C 2.501 179.372 176.870 0.001 0.000 1.072 113 L CA 2.082 56.923 54.840 0.003 0.000 0.758 113 L CB -0.447 41.615 42.059 0.004 0.000 0.889 113 L HN 0.186 nan 8.230 nan 0.000 0.433 114 Q N -0.395 119.407 119.800 0.003 0.000 2.077 114 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 114 Q C 2.157 178.160 176.000 0.006 0.000 0.989 114 Q CA 2.422 58.227 55.803 0.003 0.000 0.853 114 Q CB -0.274 28.466 28.738 0.004 0.000 0.907 114 Q HN 0.677 nan 8.270 nan 0.000 0.418 115 E N 0.416 120.620 120.200 0.006 0.000 2.106 115 E HA -0.074 4.276 4.350 0.000 0.000 0.192 115 E C 2.088 178.691 176.600 0.006 0.000 0.984 115 E CA 1.167 57.571 56.400 0.006 0.000 0.806 115 E CB -0.423 29.280 29.700 0.005 0.000 0.750 115 E HN 0.527 nan 8.360 nan 0.000 0.458 116 I N 0.152 120.724 120.570 0.004 0.000 2.226 116 I HA -0.265 3.905 4.170 0.000 0.000 0.245 116 I C 2.208 178.326 176.117 0.002 0.000 1.100 116 I CA 0.900 62.200 61.300 0.001 0.000 1.374 116 I CB -0.214 37.785 38.000 -0.002 0.000 1.057 116 I HN 0.160 nan 8.210 nan 0.000 0.413 117 L N -0.096 121.130 121.223 0.005 0.000 2.056 117 L HA -0.173 4.167 4.340 0.000 0.000 0.207 117 L C 2.720 179.614 176.870 0.039 0.000 1.078 117 L CA 1.119 55.967 54.840 0.013 0.000 0.749 117 L CB -0.652 41.414 42.059 0.011 0.000 0.901 117 L HN 0.173 nan 8.230 nan 0.000 0.433 118 R N 0.580 121.099 120.500 0.032 0.000 2.117 118 R HA -0.177 4.163 4.340 0.000 0.000 0.243 118 R C 2.222 178.540 176.300 0.030 0.000 1.143 118 R CA 1.560 57.680 56.100 0.034 0.000 0.968 118 R CB -0.187 30.123 30.300 0.018 0.000 0.863 118 R HN 0.347 nan 8.270 nan 0.000 0.444 119 I N -0.193 120.389 120.570 0.018 0.000 2.333 119 I HA -0.209 3.961 4.170 0.000 0.000 0.246 119 I C 2.093 178.218 176.117 0.014 0.000 1.106 119 I CA 0.834 62.141 61.300 0.010 0.000 1.411 119 I CB -0.121 37.879 38.000 -0.001 0.000 1.082 119 I HN 0.152 nan 8.210 nan 0.000 0.420 120 I N 1.120 121.700 120.570 0.016 0.000 2.208 120 I HA -0.326 3.844 4.170 0.000 0.000 0.245 120 I C 2.645 178.797 176.117 0.057 0.000 1.097 120 I CA 1.456 62.765 61.300 0.015 0.000 1.363 120 I CB -0.391 37.605 38.000 -0.006 0.000 1.051 120 I HN 0.230 nan 8.210 nan 0.000 0.413 121 K N 1.120 121.586 120.400 0.111 0.000 2.097 121 K HA -0.235 4.085 4.320 0.000 0.000 0.206 121 K C 1.395 178.064 176.600 0.114 0.000 1.049 121 K CA 2.092 58.507 56.287 0.212 0.000 0.933 121 K CB -0.044 32.611 32.500 0.258 0.000 0.717 121 K HN 0.223 nan 8.250 nan 0.000 0.442 122 D N 0.335 120.770 120.400 0.058 0.000 2.269 122 D HA -0.065 4.575 4.640 0.000 0.000 0.208 122 D C 1.027 177.337 176.300 0.017 0.000 0.963 122 D CA 0.998 55.013 54.000 0.026 0.000 0.864 122 D CB 0.252 41.058 40.800 0.011 0.000 0.936 122 D HN 0.222 nan 8.370 nan 0.000 0.505 123 K N -0.110 120.300 120.400 0.016 0.000 2.358 123 K HA 0.133 4.453 4.320 0.000 0.000 0.197 123 K C 0.089 176.694 176.600 0.007 0.000 1.025 123 K CA -0.437 55.848 56.287 -0.004 0.000 1.104 123 K CB 0.848 33.329 32.500 -0.031 0.000 0.855 123 K HN 0.080 nan 8.250 nan 0.000 0.531 124 L N 2.837 124.085 121.223 0.042 0.000 2.369 124 L HA 0.097 4.437 4.340 0.000 0.000 0.279 124 L C -0.062 176.841 176.870 0.055 0.000 1.108 124 L CA 0.135 55.009 54.840 0.057 0.000 0.852 124 L CB 0.141 42.271 42.059 0.119 0.000 1.169 124 L HN -0.076 nan 8.230 nan 0.000 0.452 125 K N 5.734 126.155 120.400 0.036 0.000 2.336 125 K HA 0.167 4.487 4.320 0.000 0.000 0.262 125 K C -2.180 174.449 176.600 0.047 0.000 0.992 125 K CA -1.302 55.004 56.287 0.032 0.000 0.927 125 K CB -0.085 32.430 32.500 0.024 0.000 0.956 125 K HN 0.474 nan 8.250 nan 0.000 0.495 126 P HA -0.024 nan 4.420 nan 0.000 0.269 126 P C 0.552 177.880 177.300 0.047 0.000 1.215 126 P CA 0.563 63.689 63.100 0.045 0.000 0.780 126 P CB 0.656 32.373 31.700 0.028 0.000 0.898 127 G N 1.031 109.865 108.800 0.057 0.000 2.304 127 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 127 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 127 G C 0.730 175.660 174.900 0.050 0.000 1.014 127 G CA 0.028 45.157 45.100 0.050 0.000 0.619 127 G HN 0.909 nan 8.290 nan 0.000 0.525 128 G N -0.021 108.811 108.800 0.053 0.000 2.614 128 G HA2 0.511 4.471 3.960 0.000 0.000 0.239 128 G HA3 0.511 4.471 3.960 0.000 0.000 0.239 128 G C 0.140 175.054 174.900 0.023 0.000 1.240 128 G CA 0.208 45.330 45.100 0.037 0.000 0.842 128 G HN 0.647 nan 8.290 nan 0.000 0.584 129 R N -0.805 119.694 120.500 -0.003 0.000 2.787 129 R HA 0.669 5.009 4.340 0.000 0.000 0.271 129 R C -0.366 175.888 176.300 -0.077 0.000 0.993 129 R CA -0.610 55.472 56.100 -0.029 0.000 0.993 129 R CB 2.015 32.317 30.300 0.003 0.000 1.155 129 R HN 0.403 nan 8.270 nan 0.000 0.486 130 I N 2.746 123.238 120.570 -0.130 0.000 2.466 130 I HA 0.444 4.614 4.170 0.000 0.000 0.289 130 I C -0.826 175.249 176.117 -0.071 0.000 1.026 130 I CA -0.542 60.665 61.300 -0.156 0.000 1.078 130 I CB 1.659 39.460 38.000 -0.332 0.000 1.249 130 I HN 0.364 nan 8.210 nan 0.000 0.429 131 I N 6.644 127.190 120.570 -0.039 0.000 2.447 131 I HA 0.455 4.625 4.170 0.000 0.000 0.287 131 I C -0.831 175.279 176.117 -0.013 0.000 1.023 131 I CA -0.897 60.404 61.300 0.002 0.000 1.083 131 I CB 2.230 40.219 38.000 -0.018 0.000 1.245 131 I HN 0.130 nan 8.210 nan 0.000 0.434 132 V N 4.516 124.432 119.914 0.004 0.000 2.409 132 V HA 0.389 4.509 4.120 0.000 0.000 0.291 132 V C 0.083 176.180 176.094 0.005 0.000 1.020 132 V CA -0.457 61.840 62.300 -0.005 0.000 0.848 132 V CB 1.948 33.763 31.823 -0.012 0.000 0.990 132 V HN 0.753 nan 8.190 nan 0.000 0.430 133 T N 3.897 118.448 114.554 -0.006 0.000 2.845 133 T HA 0.738 5.088 4.350 0.000 0.000 0.288 133 T C 0.016 174.716 174.700 0.000 0.000 0.980 133 T CA -0.334 61.763 62.100 -0.005 0.000 1.071 133 T CB 1.540 70.397 68.868 -0.018 0.000 0.941 133 T HN 0.957 nan 8.240 nan 0.000 0.487 134 A N 2.776 125.600 122.820 0.007 0.000 2.375 134 A HA 0.654 4.974 4.320 0.000 0.000 0.295 134 A C 0.284 177.875 177.584 0.012 0.000 1.066 134 A CA -0.611 51.433 52.037 0.012 0.000 0.722 134 A CB 0.694 19.707 19.000 0.023 0.000 1.206 134 A HN 0.719 nan 8.150 nan 0.000 0.435 135 I N 1.769 122.344 120.570 0.009 0.000 4.035 135 I HA 0.176 4.346 4.170 0.000 0.000 0.321 135 I C 0.348 176.472 176.117 0.012 0.000 1.289 135 I CA 0.761 62.065 61.300 0.007 0.000 1.236 135 I CB -0.418 37.582 38.000 0.001 0.000 1.076 135 I HN 0.519 nan 8.210 nan 0.000 0.418 136 L N 0.623 121.856 121.223 0.016 0.000 2.334 136 L HA 0.161 4.501 4.340 0.000 0.000 0.277 136 L C 1.352 178.240 176.870 0.031 0.000 1.075 136 L CA -0.375 54.477 54.840 0.020 0.000 0.804 136 L CB 1.982 44.053 42.059 0.021 0.000 1.174 136 L HN 0.001 nan 8.230 nan 0.000 0.438 137 L N 2.535 123.774 121.223 0.028 0.000 1.990 137 L HA -0.225 4.115 4.340 0.000 0.000 0.213 137 L C 2.141 179.049 176.870 0.063 0.000 1.072 137 L CA 2.058 56.919 54.840 0.035 0.000 0.755 137 L CB -0.304 41.765 42.059 0.016 0.000 0.889 137 L HN 0.655 nan 8.230 nan 0.000 0.432 138 E N -0.805 119.430 120.200 0.058 0.000 2.058 138 E HA -0.200 4.150 4.350 0.000 0.000 0.194 138 E C 2.050 178.722 176.600 0.119 0.000 0.997 138 E CA 1.992 58.450 56.400 0.095 0.000 0.801 138 E CB -0.733 29.007 29.700 0.066 0.000 0.746 138 E HN 0.513 nan 8.360 nan 0.000 0.450 139 T N 0.713 115.311 114.554 0.073 0.000 2.803 139 T HA -0.167 4.183 4.350 0.000 0.000 0.269 139 T C 1.623 176.360 174.700 0.060 0.000 1.052 139 T CA 1.361 63.494 62.100 0.056 0.000 1.136 139 T CB -0.126 68.761 68.868 0.033 0.000 0.864 139 T HN 0.107 nan 8.240 nan 0.000 0.467 140 K N -0.024 120.424 120.400 0.079 0.000 2.025 140 K HA -0.018 4.302 4.320 0.000 0.000 0.207 140 K C 1.967 178.632 176.600 0.108 0.000 1.049 140 K CA 1.183 57.518 56.287 0.079 0.000 0.933 140 K CB -0.284 32.266 32.500 0.083 0.000 0.714 140 K HN 0.281 nan 8.250 nan 0.000 0.438 141 F N 2.243 122.195 119.950 0.003 0.000 2.113 141 F HA -0.191 4.336 4.527 0.000 0.000 0.297 141 F C 2.290 178.092 175.800 0.003 0.000 1.103 141 F CA 1.723 59.725 58.000 0.003 0.000 1.248 141 F CB -0.235 38.767 39.000 0.002 0.000 0.999 141 F HN 0.007 nan 8.300 nan 0.000 0.475 142 E N 1.209 121.417 120.200 0.013 0.000 2.058 142 E HA -0.066 4.284 4.350 0.000 0.000 0.194 142 E C 1.224 177.750 176.600 -0.123 0.000 0.997 142 E CA 0.983 57.332 56.400 -0.084 0.000 0.801 142 E CB -0.602 29.116 29.700 0.030 0.000 0.746 142 E HN 0.434 nan 8.360 nan 0.000 0.450 146 C N 1.710 120.931 119.300 -0.132 0.000 2.398 146 C HA -0.055 4.405 4.460 0.000 0.000 0.276 146 C C 2.499 177.488 174.990 -0.002 0.000 1.222 146 C CA 1.395 60.380 59.018 -0.055 0.000 1.746 146 C CB -1.196 26.521 27.740 -0.038 0.000 2.039 146 C HN 0.509 nan 8.230 nan 0.000 0.470 147 L N 0.133 121.355 121.223 -0.001 0.000 2.083 147 L HA -0.150 4.190 4.340 0.000 0.000 0.209 147 L C 2.931 179.876 176.870 0.125 0.000 1.083 147 L CA 1.831 56.721 54.840 0.084 0.000 0.752 147 L CB -0.770 41.282 42.059 -0.011 0.000 0.899 147 L HN 0.404 nan 8.230 nan 0.000 0.433 148 R N 0.248 120.761 120.500 0.021 0.000 2.066 148 R HA -0.164 4.176 4.340 0.000 0.000 0.232 148 R C 1.748 178.046 176.300 -0.003 0.000 1.131 148 R CA 1.809 57.914 56.100 0.007 0.000 0.955 148 R CB -0.164 30.111 30.300 -0.041 0.000 0.851 148 R HN 0.300 nan 8.270 nan 0.000 0.432 149 D N 0.766 121.154 120.400 -0.020 0.000 2.265 149 D HA -0.138 4.502 4.640 0.000 0.000 0.208 149 D C 1.378 177.666 176.300 -0.019 0.000 0.977 149 D CA 0.933 54.918 54.000 -0.025 0.000 0.871 149 D CB 0.020 40.801 40.800 -0.032 0.000 0.925 149 D HN 0.325 nan 8.370 nan 0.000 0.485 150 L N -0.421 120.810 121.223 0.013 0.000 2.653 150 L HA 0.232 4.572 4.340 0.000 0.000 0.232 150 L C 1.160 177.933 176.870 -0.161 0.000 1.169 150 L CA -0.028 54.803 54.840 -0.015 0.000 0.951 150 L CB -0.122 41.998 42.059 0.102 0.000 1.181 150 L HN 0.043 nan 8.230 nan 0.000 0.460 151 G N -0.095 108.627 108.800 -0.130 0.000 2.160 151 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 151 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 151 G C -0.045 174.689 174.900 -0.277 0.000 1.022 151 G CA -0.185 44.791 45.100 -0.207 0.000 0.741 151 G HN 0.255 nan 8.290 nan 0.000 0.508 152 F N 0.132 120.055 119.950 -0.045 0.000 2.483 152 F HA 0.496 5.023 4.527 0.000 0.000 0.329 152 F C 0.311 176.073 175.800 -0.064 0.000 1.064 152 F CA -0.962 57.008 58.000 -0.050 0.000 0.986 152 F CB 1.352 40.322 39.000 -0.051 0.000 1.218 152 F HN -0.109 nan 8.300 nan 0.000 0.484 153 D N 2.284 122.783 120.400 0.165 0.000 2.339 153 D HA 0.281 4.921 4.640 0.000 0.000 0.241 153 D C -0.520 175.760 176.300 -0.033 0.000 1.183 153 D CA 0.032 54.052 54.000 0.034 0.000 0.859 153 D CB 1.241 42.048 40.800 0.011 0.000 1.067 153 D HN 0.217 nan 8.370 nan 0.000 0.484 154 V N 1.131 121.002 119.914 -0.071 0.000 2.567 154 V HA 0.554 4.674 4.120 0.000 0.000 0.289 154 V C 0.115 176.055 176.094 -0.257 0.000 1.049 154 V CA -0.692 61.511 62.300 -0.161 0.000 0.969 154 V CB 1.614 33.374 31.823 -0.105 0.000 0.995 154 V HN 0.298 nan 8.190 nan 0.000 0.471 155 N N 3.023 121.437 118.700 -0.476 0.000 2.229 155 N HA 0.653 5.393 4.740 0.000 0.000 0.298 155 N C -1.515 173.793 175.510 -0.336 0.000 1.114 155 N CA -0.389 52.326 53.050 -0.559 0.000 0.776 155 N CB 2.944 40.747 38.487 -1.139 0.000 1.501 155 N HN 0.943 nan 8.380 nan 0.000 0.474 156 I N 0.591 121.137 120.570 -0.040 0.000 2.534 156 I HA 0.336 4.506 4.170 0.000 0.000 0.288 156 I C -1.113 175.098 176.117 0.157 0.000 1.077 156 I CA -0.217 61.147 61.300 0.107 0.000 1.051 156 I CB 1.747 39.773 38.000 0.043 0.000 1.234 156 I HN 0.288 nan 8.210 nan 0.000 0.425 157 T N 6.079 120.743 114.554 0.184 0.000 2.809 157 T HA 0.350 4.700 4.350 0.000 0.000 0.284 157 T C -0.710 174.026 174.700 0.059 0.000 0.992 157 T CA -0.492 61.672 62.100 0.108 0.000 0.957 157 T CB 1.359 70.277 68.868 0.083 0.000 0.942 157 T HN 0.449 nan 8.240 nan 0.000 0.439 158 E N 3.020 123.246 120.200 0.043 0.000 2.227 158 E HA 0.385 4.735 4.350 0.000 0.000 0.282 158 E C -0.755 175.855 176.600 0.016 0.000 1.015 158 E CA -0.389 56.028 56.400 0.028 0.000 0.823 158 E CB 1.473 31.189 29.700 0.027 0.000 1.081 158 E HN 0.513 nan 8.360 nan 0.000 0.396 159 L N 3.756 124.984 121.223 0.009 0.000 2.325 159 L HA 0.369 4.709 4.340 0.000 0.000 0.281 159 L C -0.071 176.800 176.870 0.002 0.000 1.004 159 L CA -0.553 54.288 54.840 0.001 0.000 0.823 159 L CB 1.254 43.309 42.059 -0.008 0.000 1.236 159 L HN 0.214 nan 8.230 nan 0.000 0.415 160 N N 5.048 123.749 118.700 0.002 0.000 2.524 160 N HA 0.531 5.272 4.740 0.000 0.000 0.261 160 N C -1.009 174.502 175.510 0.001 0.000 0.998 160 N CA -0.266 52.785 53.050 0.002 0.000 0.915 160 N CB 2.080 40.569 38.487 0.004 0.000 1.187 160 N HN 0.432 nan 8.380 nan 0.000 0.507 161 I N 1.189 121.758 120.570 -0.001 0.000 2.493 161 I HA 0.621 4.791 4.170 0.000 0.000 0.298 161 I C 0.033 176.150 176.117 0.001 0.000 0.998 161 I CA -0.926 60.374 61.300 -0.001 0.000 1.137 161 I CB 1.957 39.956 38.000 -0.003 0.000 1.310 161 I HN 0.325 nan 8.210 nan 0.000 0.445 162 A N 6.082 128.902 122.820 0.001 0.000 2.375 162 A HA 0.733 5.053 4.320 0.000 0.000 0.295 162 A C -0.670 176.916 177.584 0.003 0.000 1.066 162 A CA -0.684 51.355 52.037 0.002 0.000 0.722 162 A CB 1.045 20.046 19.000 0.002 0.000 1.206 162 A HN 0.747 nan 8.150 nan 0.000 0.435 163 R N 1.064 121.566 120.500 0.004 0.000 2.668 163 R HA 0.633 4.973 4.340 0.000 0.000 0.279 163 R C 0.393 176.695 176.300 0.005 0.000 0.976 163 R CA -0.566 55.537 56.100 0.005 0.000 0.978 163 R CB 1.975 32.279 30.300 0.007 0.000 1.133 163 R HN 0.773 nan 8.270 nan 0.000 0.484 164 G N 0.981 109.784 108.800 0.005 0.000 2.372 164 G HA2 0.273 4.233 3.960 0.000 0.000 0.283 164 G HA3 0.273 4.233 3.960 0.000 0.000 0.283 164 G C -0.671 174.232 174.900 0.005 0.000 1.177 164 G CA -0.433 44.670 45.100 0.004 0.000 0.842 164 G HN 0.387 nan 8.290 nan 0.000 0.503 165 R N 2.120 122.623 120.500 0.005 0.000 2.388 165 R HA 0.526 4.866 4.340 0.000 0.000 0.314 165 R C 0.012 176.315 176.300 0.004 0.000 0.959 165 R CA -0.677 55.426 56.100 0.005 0.000 0.851 165 R CB 1.109 31.413 30.300 0.006 0.000 1.168 165 R HN 0.600 nan 8.270 nan 0.000 0.472 166 A N 6.272 129.094 122.820 0.004 0.000 2.491 166 A HA 0.313 4.633 4.320 0.000 0.000 0.261 166 A C -0.372 177.214 177.584 0.004 0.000 1.101 166 A CA 0.042 52.081 52.037 0.004 0.000 0.772 166 A CB 0.170 19.172 19.000 0.004 0.000 1.043 166 A HN 0.689 nan 8.150 nan 0.000 0.501 167 L N 1.862 123.087 121.223 0.003 0.000 2.301 167 L HA 0.334 4.674 4.340 0.000 0.000 0.264 167 L C 0.392 177.263 176.870 0.002 0.000 1.016 167 L CA -0.845 53.996 54.840 0.003 0.000 0.821 167 L CB 1.827 43.888 42.059 0.003 0.000 1.346 167 L HN 0.769 nan 8.230 nan 0.000 0.429 168 D N -0.248 120.153 120.400 0.002 0.000 2.123 168 D HA -0.177 4.463 4.640 0.000 0.000 0.196 168 D C 1.825 178.126 176.300 0.002 0.000 0.992 168 D CA 1.505 55.506 54.000 0.002 0.000 0.833 168 D CB 0.064 40.865 40.800 0.002 0.000 0.954 168 D HN 0.444 nan 8.370 nan 0.000 0.455 169 R N 0.195 120.696 120.500 0.002 0.000 2.189 169 R HA 0.245 4.585 4.340 0.000 0.000 0.223 169 R C 1.172 177.473 176.300 0.002 0.000 1.092 169 R CA 0.952 57.053 56.100 0.002 0.000 0.989 169 R CB -0.123 30.178 30.300 0.002 0.000 0.876 169 R HN 0.259 nan 8.270 nan 0.000 0.457 170 G N -0.421 108.380 108.800 0.002 0.000 2.373 170 G HA2 0.013 3.973 3.960 0.000 0.000 0.250 170 G HA3 0.013 3.973 3.960 0.000 0.000 0.250 170 G C -1.052 173.849 174.900 0.002 0.000 1.304 170 G CA -0.548 44.554 45.100 0.002 0.000 0.948 170 G HN 0.037 nan 8.290 nan 0.000 0.474 175 S N 4.470 120.172 115.700 0.003 0.000 2.499 175 S HA 0.612 5.082 4.470 0.000 0.000 0.279 175 S C 0.097 174.698 174.600 0.002 0.000 1.219 175 S CA -0.743 57.459 58.200 0.002 0.000 1.062 175 S CB 0.599 63.800 63.200 0.002 0.000 0.978 175 S HN 0.574 nan 8.310 nan 0.000 0.489 176 R N 2.897 123.397 120.500 0.001 0.000 2.543 176 R HA 0.340 4.680 4.340 0.000 0.000 0.268 176 R C 0.125 176.425 176.300 -0.001 0.000 1.067 176 R CA -0.689 55.411 56.100 -0.000 0.000 1.142 176 R CB 0.112 30.411 30.300 -0.002 0.000 1.110 176 R HN 0.599 nan 8.270 nan 0.000 0.549 177 N N 1.722 120.421 118.700 -0.001 0.000 2.444 177 N HA 0.179 4.919 4.740 0.000 0.000 0.255 177 N C -2.211 173.299 175.510 -0.000 0.000 1.255 177 N CA -1.195 51.854 53.050 -0.000 0.000 0.933 177 N CB -0.165 38.322 38.487 -0.001 0.000 1.143 177 N HN 0.175 nan 8.380 nan 0.000 0.453 178 P HA 0.019 nan 4.420 nan 0.000 0.266 178 P C -0.767 176.535 177.300 0.003 0.000 1.193 178 P CA 0.193 63.296 63.100 0.004 0.000 0.770 178 P CB 0.577 32.281 31.700 0.008 0.000 0.836 179 V N 1.792 121.708 119.914 0.003 0.000 2.668 179 V HA 0.642 4.762 4.120 0.000 0.000 0.304 179 V C -0.110 175.988 176.094 0.007 0.000 1.071 179 V CA -0.739 61.562 62.300 0.001 0.000 0.894 179 V CB 1.776 33.594 31.823 -0.009 0.000 1.008 179 V HN 0.680 nan 8.190 nan 0.000 0.425 180 A N 5.434 128.262 122.820 0.014 0.000 2.320 180 A HA 0.976 5.296 4.320 0.000 0.000 0.334 180 A C -1.012 176.589 177.584 0.028 0.000 1.147 180 A CA -0.645 51.408 52.037 0.027 0.000 0.820 180 A CB 1.284 20.307 19.000 0.038 0.000 1.218 180 A HN 0.790 nan 8.150 nan 0.000 0.482 181 L N 2.186 123.439 121.223 0.050 0.000 2.372 181 L HA 0.417 4.757 4.340 0.000 0.000 0.273 181 L C -1.416 175.561 176.870 0.178 0.000 0.989 181 L CA -0.378 54.499 54.840 0.061 0.000 0.841 181 L CB 1.506 43.556 42.059 -0.014 0.000 1.225 181 L HN 0.571 nan 8.230 nan 0.000 0.414 182 I N 4.561 125.220 120.570 0.148 0.000 2.312 182 I HA 0.343 4.513 4.170 0.000 0.000 0.290 182 I C -0.408 175.820 176.117 0.187 0.000 1.008 182 I CA -0.170 61.212 61.300 0.136 0.000 1.226 182 I CB 0.756 38.773 38.000 0.028 0.000 1.371 182 I HN 0.349 nan 8.210 nan 0.000 0.468 183 Y N 2.501 122.765 120.300 -0.060 0.000 2.581 183 Y HA 0.851 5.401 4.550 0.000 0.000 0.345 183 Y C -0.163 175.683 175.900 -0.090 0.000 1.036 183 Y CA -1.281 56.768 58.100 -0.085 0.000 1.042 183 Y CB 1.115 39.535 38.460 -0.066 0.000 1.289 183 Y HN 0.481 nan 8.280 nan 0.000 0.471 184 T N -0.614 113.860 114.554 -0.134 0.000 2.907 184 T HA 0.622 4.972 4.350 0.000 0.000 0.284 184 T C 0.616 175.286 174.700 -0.051 0.000 1.004 184 T CA -0.287 61.706 62.100 -0.179 0.000 1.063 184 T CB 1.118 69.786 68.868 -0.334 0.000 0.992 184 T HN 1.214 nan 8.240 nan 0.000 0.483 185 G N 1.449 110.233 108.800 -0.026 0.000 2.464 185 G HA2 0.345 4.305 3.960 0.000 0.000 0.231 185 G HA3 0.345 4.305 3.960 0.000 0.000 0.231 185 G C 0.277 175.221 174.900 0.073 0.000 1.267 185 G CA -0.582 44.540 45.100 0.035 0.000 0.863 185 G HN 0.828 nan 8.290 nan 0.000 0.559 186 V N 0.000 119.963 119.914 0.082 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.341 62.300 0.069 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