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 1t57_1_C DATA FIRST_RESID 2 DATA SEQUENCE EKKICYFEEP GKENTERVLE LVGERADQLG IRNFVVASVS GETALRLSEX DATA SEQUENCE VEGNIVSVTH HAGFREKGQL ELEDEARDAL LERGVNVYAG SHALSGVGRG DATA SEQUENCE ISNRFGGVTP VEIXAETLRX VSQGFKVCVE IAIXAADAGL IPVDEEVIAI DATA SEQUENCE GGTAWGADTA LVLTPAHXNS VFDLRIHEVI AXPRP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.005 0.000 1.382 2 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2 E CB 0.000 29.705 29.700 0.008 0.000 0.812 3 K N -0.284 120.122 120.400 0.011 0.000 2.412 3 K HA 0.491 4.795 4.320 -0.026 0.000 0.267 3 K C -1.696 174.914 176.600 0.017 0.000 0.923 3 K CA -0.639 55.654 56.287 0.009 0.000 0.747 3 K CB 1.088 33.591 32.500 0.005 0.000 1.450 3 K HN 0.578 nan 8.250 nan 0.000 0.346 4 K N 0.792 121.201 120.400 0.014 0.000 2.477 4 K HA 0.728 5.032 4.320 -0.026 0.000 0.255 4 K C -1.066 175.546 176.600 0.019 0.000 0.952 4 K CA -0.850 55.450 56.287 0.023 0.000 0.826 4 K CB 2.492 35.001 32.500 0.015 0.000 1.331 4 K HN 0.554 nan 8.250 nan 0.000 0.437 5 I N -0.134 120.461 120.570 0.041 0.000 3.352 5 I HA 0.616 4.770 4.170 -0.026 0.000 0.316 5 I C -1.577 174.550 176.117 0.017 0.000 1.214 5 I CA -0.776 60.528 61.300 0.008 0.000 0.934 5 I CB 2.282 40.286 38.000 0.007 0.000 1.310 5 I HN 0.947 nan 8.210 nan 0.000 0.475 6 C N 1.278 120.496 119.300 -0.138 0.000 3.171 6 C HA 0.679 5.123 4.460 -0.026 0.000 0.308 6 C C -1.701 173.030 174.990 -0.432 0.000 1.334 6 C CA -0.567 58.369 59.018 -0.136 0.000 1.473 6 C CB 1.765 29.385 27.740 -0.199 0.000 1.866 6 C HN 0.620 nan 8.230 nan 0.000 0.465 7 Y N 0.441 120.653 120.300 -0.146 0.000 2.333 7 Y HA 0.534 5.069 4.550 -0.026 0.000 0.324 7 Y C -0.286 175.552 175.900 -0.103 0.000 1.033 7 Y CA -0.727 57.353 58.100 -0.033 0.000 1.224 7 Y CB 0.367 38.837 38.460 0.018 0.000 1.120 7 Y HN 0.478 nan 8.280 nan 0.000 0.457 8 F N 1.594 121.591 119.950 0.077 0.000 2.518 8 F HA 0.118 4.629 4.527 -0.026 0.000 0.359 8 F C 1.677 177.526 175.800 0.083 0.000 1.118 8 F CA -0.040 57.998 58.000 0.063 0.000 1.287 8 F CB 0.768 39.786 39.000 0.029 0.000 1.132 8 F HN 0.608 nan 8.300 nan 0.000 0.587 9 E N 0.925 121.242 120.200 0.196 0.000 2.016 9 E HA -0.091 4.243 4.350 -0.026 0.000 0.190 9 E C 0.097 176.784 176.600 0.146 0.000 0.985 9 E CA 0.991 57.475 56.400 0.140 0.000 0.802 9 E CB 0.293 30.048 29.700 0.091 0.000 0.762 9 E HN 0.584 nan 8.360 nan 0.000 0.448 10 E N 0.440 120.730 120.200 0.150 0.000 2.299 10 E HA 0.349 4.684 4.350 -0.026 0.000 0.265 10 E C -2.487 174.188 176.600 0.126 0.000 0.911 10 E CA -2.126 54.345 56.400 0.119 0.000 0.789 10 E CB 1.668 31.424 29.700 0.093 0.000 1.246 10 E HN 0.087 nan 8.360 nan 0.000 0.427 11 P HA 0.407 nan 4.420 nan 0.000 0.274 11 P C -0.102 177.217 177.300 0.032 0.000 1.231 11 P CA 0.011 63.127 63.100 0.027 0.000 0.790 11 P CB 0.829 32.536 31.700 0.012 0.000 0.951 12 G N 0.487 109.276 108.800 -0.018 0.000 2.278 12 G HA2 -0.086 3.858 3.960 -0.026 0.000 0.265 12 G HA3 -0.086 3.858 3.960 -0.026 0.000 0.265 12 G C 0.410 175.333 174.900 0.038 0.000 1.329 12 G CA -0.128 44.995 45.100 0.037 0.000 1.017 12 G HN 0.501 nan 8.290 nan 0.000 0.472 13 K N 0.223 120.689 120.400 0.110 0.000 1.978 13 K HA -0.086 4.219 4.320 -0.026 0.000 0.214 13 K C 1.738 178.380 176.600 0.070 0.000 1.049 13 K CA 2.133 58.482 56.287 0.103 0.000 0.939 13 K CB -0.276 32.294 32.500 0.116 0.000 0.721 13 K HN 0.441 nan 8.250 nan 0.000 0.441 14 E N 0.941 121.187 120.200 0.077 0.000 2.412 14 E HA -0.112 4.222 4.350 -0.026 0.000 0.207 14 E C 0.213 176.887 176.600 0.123 0.000 1.252 14 E CA 0.444 56.895 56.400 0.084 0.000 1.004 14 E CB -0.193 29.556 29.700 0.082 0.000 1.027 14 E HN 0.333 nan 8.360 nan 0.000 0.517 15 N N -1.659 117.112 118.700 0.119 0.000 2.218 15 N HA -0.054 4.671 4.740 -0.026 0.000 0.224 15 N C 1.438 177.047 175.510 0.165 0.000 1.248 15 N CA 0.593 53.778 53.050 0.224 0.000 0.875 15 N CB 0.060 38.656 38.487 0.182 0.000 1.165 15 N HN 0.147 nan 8.380 nan 0.000 0.485 16 T N 1.673 116.264 114.554 0.061 0.000 2.760 16 T HA -0.181 4.153 4.350 -0.026 0.000 0.269 16 T C 1.331 176.071 174.700 0.067 0.000 1.047 16 T CA 1.914 64.039 62.100 0.042 0.000 1.139 16 T CB 0.128 69.008 68.868 0.022 0.000 0.855 16 T HN 0.189 nan 8.240 nan 0.000 0.471 17 E N 0.858 121.102 120.200 0.073 0.000 2.001 17 E HA -0.041 4.293 4.350 -0.026 0.000 0.195 17 E C 2.523 179.169 176.600 0.076 0.000 1.002 17 E CA 0.911 57.348 56.400 0.062 0.000 0.819 17 E CB -0.419 29.312 29.700 0.053 0.000 0.769 17 E HN 0.149 nan 8.360 nan 0.000 0.454 18 R N 1.154 121.715 120.500 0.102 0.000 2.096 18 R HA -0.139 4.185 4.340 -0.026 0.000 0.240 18 R C 2.168 178.546 176.300 0.131 0.000 1.139 18 R CA 1.225 57.381 56.100 0.093 0.000 0.952 18 R CB -0.900 29.451 30.300 0.085 0.000 0.854 18 R HN 0.194 nan 8.270 nan 0.000 0.436 19 V N 1.526 121.577 119.914 0.228 0.000 2.214 19 V HA -0.295 3.809 4.120 -0.026 0.000 0.244 19 V C 2.701 178.852 176.094 0.095 0.000 1.045 19 V CA 2.097 64.525 62.300 0.214 0.000 0.993 19 V CB -0.783 31.114 31.823 0.125 0.000 0.633 19 V HN 0.258 nan 8.190 nan 0.000 0.449 20 L N -0.226 121.037 121.223 0.066 0.000 1.997 20 L HA -0.356 3.968 4.340 -0.026 0.000 0.227 20 L C 2.693 179.588 176.870 0.042 0.000 1.087 20 L CA 2.507 57.374 54.840 0.045 0.000 0.797 20 L CB -0.689 41.395 42.059 0.040 0.000 0.902 20 L HN 0.513 nan 8.230 nan 0.000 0.441 21 E N 0.119 120.344 120.200 0.042 0.000 2.035 21 E HA -0.305 4.030 4.350 -0.026 0.000 0.204 21 E C 2.342 178.958 176.600 0.027 0.000 1.025 21 E CA 1.965 58.385 56.400 0.032 0.000 0.835 21 E CB -0.243 29.473 29.700 0.028 0.000 0.764 21 E HN 0.434 nan 8.360 nan 0.000 0.457 22 L N 0.738 121.977 121.223 0.027 0.000 2.046 22 L HA -0.164 4.160 4.340 -0.026 0.000 0.208 22 L C 2.748 179.625 176.870 0.011 0.000 1.077 22 L CA 1.481 56.330 54.840 0.015 0.000 0.747 22 L CB -0.281 41.784 42.059 0.010 0.000 0.896 22 L HN 0.296 nan 8.230 nan 0.000 0.432 23 V N -2.782 117.144 119.914 0.021 0.000 2.407 23 V HA -0.114 3.990 4.120 -0.026 0.000 0.248 23 V C 2.243 178.337 176.094 -0.001 0.000 1.055 23 V CA 1.795 64.096 62.300 0.001 0.000 1.049 23 V CB -1.711 30.113 31.823 0.003 0.000 0.662 23 V HN 0.429 nan 8.190 nan 0.000 0.455 24 G N 0.228 109.041 108.800 0.022 0.000 2.464 24 G HA2 -0.167 3.777 3.960 -0.026 0.000 0.214 24 G HA3 -0.167 3.777 3.960 -0.026 0.000 0.214 24 G C 1.334 176.249 174.900 0.024 0.000 1.218 24 G CA 0.916 46.039 45.100 0.038 0.000 0.794 24 G HN 0.608 nan 8.290 nan 0.000 0.542 25 E N 0.283 120.494 120.200 0.018 0.000 2.082 25 E HA -0.332 4.002 4.350 -0.026 0.000 0.215 25 E C 2.486 179.086 176.600 0.001 0.000 1.048 25 E CA 1.616 58.022 56.400 0.011 0.000 0.869 25 E CB -0.262 29.442 29.700 0.006 0.000 0.773 25 E HN 0.300 nan 8.360 nan 0.000 0.466 26 R N 0.979 121.473 120.500 -0.010 0.000 2.094 26 R HA -0.190 4.134 4.340 -0.026 0.000 0.239 26 R C 2.301 178.578 176.300 -0.039 0.000 1.137 26 R CA 1.946 58.032 56.100 -0.024 0.000 0.943 26 R CB -0.772 29.509 30.300 -0.031 0.000 0.850 26 R HN 0.231 nan 8.270 nan 0.000 0.433 27 A N 0.789 123.578 122.820 -0.053 0.000 1.903 27 A HA -0.301 4.003 4.320 -0.026 0.000 0.219 27 A C 2.147 179.697 177.584 -0.056 0.000 1.191 27 A CA 2.201 54.176 52.037 -0.104 0.000 0.638 27 A CB -1.139 17.800 19.000 -0.102 0.000 0.823 27 A HN 0.682 nan 8.150 nan 0.000 0.451 28 D N -1.060 119.344 120.400 0.008 0.000 2.077 28 D HA -0.183 4.442 4.640 -0.026 0.000 0.196 28 D C 2.070 178.380 176.300 0.016 0.000 0.986 28 D CA 1.645 55.669 54.000 0.039 0.000 0.829 28 D CB -0.272 40.556 40.800 0.047 0.000 0.983 28 D HN 0.619 nan 8.370 nan 0.000 0.453 29 Q N -0.191 119.611 119.800 0.004 0.000 2.217 29 Q HA -0.161 4.163 4.340 -0.026 0.000 0.209 29 Q C 2.207 178.202 176.000 -0.009 0.000 0.988 29 Q CA 0.644 56.446 55.803 -0.001 0.000 0.878 29 Q CB 0.011 28.746 28.738 -0.005 0.000 0.909 29 Q HN 0.348 nan 8.270 nan 0.000 0.424 30 L N -0.390 120.819 121.223 -0.024 0.000 2.179 30 L HA 0.042 4.366 4.340 -0.026 0.000 0.208 30 L C 0.562 177.417 176.870 -0.025 0.000 1.096 30 L CA 1.562 56.382 54.840 -0.033 0.000 0.779 30 L CB -1.053 40.972 42.059 -0.058 0.000 0.922 30 L HN 0.392 nan 8.230 nan 0.000 0.443 31 G N 1.510 110.303 108.800 -0.013 0.000 2.883 31 G HA2 -0.243 3.702 3.960 -0.026 0.000 0.219 31 G HA3 -0.243 3.702 3.960 -0.026 0.000 0.219 31 G C -0.549 174.361 174.900 0.017 0.000 0.908 31 G CA 0.297 45.408 45.100 0.018 0.000 0.978 31 G HN 0.322 nan 8.290 nan 0.000 0.365 32 I N 1.067 121.667 120.570 0.051 0.000 3.102 32 I HA 0.503 4.657 4.170 -0.026 0.000 0.310 32 I C 0.817 177.106 176.117 0.288 0.000 1.246 32 I CA -1.474 59.872 61.300 0.076 0.000 0.979 32 I CB 2.181 40.144 38.000 -0.063 0.000 1.267 32 I HN 0.461 nan 8.210 nan 0.000 0.451 33 R N 1.431 122.092 120.500 0.269 0.000 2.586 33 R HA 0.407 4.731 4.340 -0.026 0.000 0.336 33 R C -0.602 175.878 176.300 0.301 0.000 1.060 33 R CA -0.269 55.998 56.100 0.278 0.000 1.079 33 R CB 0.005 30.375 30.300 0.117 0.000 1.317 33 R HN 0.430 nan 8.270 nan 0.000 0.568 34 N N 0.897 119.911 118.700 0.523 0.000 2.478 34 N HA 0.319 5.044 4.740 -0.026 0.000 0.291 34 N C -1.537 174.418 175.510 0.743 0.000 1.090 34 N CA -0.237 53.079 53.050 0.444 0.000 0.911 34 N CB 1.735 40.334 38.487 0.185 0.000 1.546 34 N HN -0.138 nan 8.380 nan 0.000 0.500 35 F N 0.309 120.256 119.950 -0.006 0.000 2.679 35 F HA 0.743 5.254 4.527 -0.026 0.000 0.341 35 F C 0.296 176.088 175.800 -0.014 0.000 1.095 35 F CA -1.295 56.699 58.000 -0.010 0.000 1.004 35 F CB 0.903 39.899 39.000 -0.007 0.000 1.388 35 F HN 0.047 nan 8.300 nan 0.000 0.505 36 V N 0.795 120.819 119.914 0.182 0.000 2.966 36 V HA 0.804 4.908 4.120 -0.026 0.000 0.288 36 V C -2.355 173.769 176.094 0.050 0.000 1.380 36 V CA -0.448 61.901 62.300 0.083 0.000 0.966 36 V CB 1.487 33.329 31.823 0.032 0.000 1.115 36 V HN 0.827 nan 8.190 nan 0.000 0.436 37 V N 4.621 124.558 119.914 0.038 0.000 3.202 37 V HA 0.984 5.088 4.120 -0.026 0.000 0.306 37 V C -0.227 175.872 176.094 0.009 0.000 1.283 37 V CA 0.067 62.378 62.300 0.018 0.000 1.065 37 V CB 2.524 34.362 31.823 0.026 0.000 1.079 37 V HN 2.047 nan 8.190 nan 0.000 0.448 38 A N 2.097 124.912 122.820 -0.007 0.000 2.786 38 A HA 0.776 5.080 4.320 -0.026 0.000 0.346 38 A C -0.325 177.253 177.584 -0.011 0.000 1.265 38 A CA -0.153 51.878 52.037 -0.010 0.000 0.858 38 A CB 0.468 19.448 19.000 -0.034 0.000 1.118 38 A HN 0.658 nan 8.150 nan 0.000 0.482 39 S N 0.923 116.621 115.700 -0.003 0.000 2.566 39 S HA 0.243 4.697 4.470 -0.026 0.000 0.324 39 S C 0.932 175.504 174.600 -0.047 0.000 1.081 39 S CA -0.340 57.847 58.200 -0.021 0.000 1.105 39 S CB 1.531 64.725 63.200 -0.010 0.000 0.981 39 S HN 0.853 nan 8.310 nan 0.000 0.464 40 V N 4.585 124.424 119.914 -0.125 0.000 3.141 40 V HA -0.039 4.065 4.120 -0.026 0.000 0.265 40 V C 1.606 177.590 176.094 -0.183 0.000 1.126 40 V CA 2.352 64.487 62.300 -0.275 0.000 1.141 40 V CB -0.065 31.317 31.823 -0.735 0.000 0.743 40 V HN 0.892 nan 8.190 nan 0.000 0.492 41 S N -2.163 113.477 115.700 -0.100 0.000 2.665 41 S HA 0.453 4.907 4.470 -0.026 0.000 0.240 41 S C 1.581 176.160 174.600 -0.036 0.000 1.081 41 S CA 1.019 59.181 58.200 -0.063 0.000 0.887 41 S CB 1.190 64.362 63.200 -0.046 0.000 0.805 41 S HN 1.242 nan 8.310 nan 0.000 0.486 42 G N 1.464 110.249 108.800 -0.026 0.000 2.481 42 G HA2 -0.268 3.676 3.960 -0.026 0.000 0.200 42 G HA3 -0.268 3.676 3.960 -0.026 0.000 0.200 42 G C 0.720 175.616 174.900 -0.006 0.000 1.012 42 G CA 0.949 46.042 45.100 -0.011 0.000 0.676 42 G HN 0.614 nan 8.290 nan 0.000 0.488 43 E N 1.330 121.526 120.200 -0.008 0.000 2.037 43 E HA -0.206 4.129 4.350 -0.026 0.000 0.214 43 E C 2.266 178.867 176.600 0.003 0.000 1.041 43 E CA 3.319 59.717 56.400 -0.003 0.000 0.872 43 E CB -1.030 28.668 29.700 -0.004 0.000 0.785 43 E HN 0.404 nan 8.360 nan 0.000 0.476 44 T N -0.246 114.310 114.554 0.005 0.000 2.836 44 T HA -0.231 4.103 4.350 -0.026 0.000 0.268 44 T C 1.545 176.251 174.700 0.011 0.000 1.080 44 T CA 1.510 63.615 62.100 0.008 0.000 1.128 44 T CB -0.473 68.399 68.868 0.006 0.000 0.839 44 T HN 0.452 nan 8.240 nan 0.000 0.507 45 A N 0.119 122.945 122.820 0.009 0.000 2.220 45 A HA 0.351 4.655 4.320 -0.026 0.000 0.211 45 A C 2.044 179.634 177.584 0.011 0.000 1.176 45 A CA -0.039 52.007 52.037 0.014 0.000 0.834 45 A CB -0.208 18.801 19.000 0.015 0.000 0.868 45 A HN 0.379 nan 8.150 nan 0.000 0.488 46 L N 0.446 121.673 121.223 0.007 0.000 2.007 46 L HA -0.045 4.280 4.340 -0.026 0.000 0.205 46 L C 2.274 179.148 176.870 0.007 0.000 1.073 46 L CA 1.808 56.650 54.840 0.004 0.000 0.744 46 L CB -1.126 40.934 42.059 0.001 0.000 0.898 46 L HN 0.407 nan 8.230 nan 0.000 0.435 47 R N -0.333 120.173 120.500 0.010 0.000 2.139 47 R HA -0.217 4.107 4.340 -0.026 0.000 0.243 47 R C 2.263 178.575 176.300 0.019 0.000 1.145 47 R CA 1.509 57.617 56.100 0.014 0.000 0.976 47 R CB -0.432 29.878 30.300 0.016 0.000 0.866 47 R HN 0.418 nan 8.270 nan 0.000 0.449 48 L N 0.886 122.122 121.223 0.022 0.000 2.049 48 L HA -0.175 4.149 4.340 -0.026 0.000 0.203 48 L C 2.351 179.235 176.870 0.024 0.000 1.074 48 L CA 1.470 56.330 54.840 0.034 0.000 0.749 48 L CB -0.397 41.689 42.059 0.046 0.000 0.907 48 L HN 0.269 nan 8.230 nan 0.000 0.439 49 S N 0.135 115.840 115.700 0.008 0.000 2.425 49 S HA -0.319 4.135 4.470 -0.026 0.000 0.256 49 S C 0.890 175.480 174.600 -0.017 0.000 1.101 49 S CA 1.726 59.919 58.200 -0.011 0.000 1.188 49 S CB -1.339 61.854 63.200 -0.011 0.000 1.085 49 S HN 0.718 nan 8.310 nan 0.000 0.439 53 E N 1.632 121.733 120.200 -0.165 0.000 2.199 53 E HA 0.857 5.192 4.350 -0.026 0.000 0.265 53 E C 0.238 176.669 176.600 -0.282 0.000 0.882 53 E CA -0.004 56.291 56.400 -0.175 0.000 0.759 53 E CB 1.254 30.920 29.700 -0.056 0.000 1.148 53 E HN 2.216 nan 8.360 nan 0.000 0.412 54 G N 4.146 112.788 108.800 -0.264 0.000 2.039 54 G HA2 -0.201 3.744 3.960 -0.026 0.000 0.207 54 G HA3 -0.201 3.744 3.960 -0.026 0.000 0.207 54 G C -0.752 174.002 174.900 -0.244 0.000 1.133 54 G CA -0.257 44.706 45.100 -0.230 0.000 1.296 54 G HN 0.684 nan 8.290 nan 0.000 0.459 55 N N 0.725 119.232 118.700 -0.321 0.000 2.746 55 N HA 0.580 5.305 4.740 -0.026 0.000 0.250 55 N C -0.205 175.192 175.510 -0.189 0.000 1.146 55 N CA -0.520 52.421 53.050 -0.182 0.000 0.828 55 N CB 0.393 38.855 38.487 -0.042 0.000 1.158 55 N HN 0.452 nan 8.380 nan 0.000 0.519 56 I N 2.189 122.639 120.570 -0.201 0.000 2.834 56 I HA 0.364 4.518 4.170 -0.026 0.000 0.305 56 I C -0.080 176.033 176.117 -0.005 0.000 1.008 56 I CA -0.684 60.567 61.300 -0.081 0.000 1.273 56 I CB 1.556 39.508 38.000 -0.081 0.000 1.432 56 I HN 0.232 nan 8.210 nan 0.000 0.557 57 V N 1.462 121.398 119.914 0.037 0.000 3.000 57 V HA 0.442 4.546 4.120 -0.026 0.000 0.300 57 V C -0.975 175.151 176.094 0.053 0.000 1.251 57 V CA -0.429 61.899 62.300 0.046 0.000 0.972 57 V CB 1.883 33.736 31.823 0.049 0.000 1.065 57 V HN 0.676 nan 8.190 nan 0.000 0.431 58 S N 3.831 119.568 115.700 0.062 0.000 2.130 58 S HA 0.542 4.997 4.470 -0.026 0.000 0.165 58 S C -0.328 174.324 174.600 0.086 0.000 1.677 58 S CA -0.321 57.914 58.200 0.059 0.000 1.227 58 S CB 0.286 63.510 63.200 0.040 0.000 1.115 58 S HN 1.119 nan 8.310 nan 0.000 0.452 59 V N 3.326 123.301 119.914 0.101 0.000 2.788 59 V HA 0.264 4.368 4.120 -0.026 0.000 0.307 59 V C 1.043 177.211 176.094 0.123 0.000 1.069 59 V CA 0.560 62.952 62.300 0.153 0.000 1.173 59 V CB 1.344 33.239 31.823 0.120 0.000 0.925 59 V HN 0.784 nan 8.190 nan 0.000 0.492 60 T N 2.091 116.743 114.554 0.163 0.000 2.831 60 T HA 0.428 4.762 4.350 -0.026 0.000 0.287 60 T C -0.626 174.238 174.700 0.273 0.000 1.070 60 T CA -0.718 61.471 62.100 0.149 0.000 1.010 60 T CB 0.863 69.775 68.868 0.074 0.000 1.264 60 T HN 0.741 nan 8.240 nan 0.000 0.532 61 H N 2.749 121.833 119.070 0.025 0.000 3.070 61 H HA 0.151 4.692 4.556 -0.025 0.000 0.313 61 H C 0.682 176.076 175.328 0.110 0.000 0.997 61 H CA 0.234 56.332 56.048 0.083 0.000 1.438 61 H CB -0.106 29.465 29.762 -0.317 0.000 1.455 61 H HN 0.488 nan 8.280 nan 0.000 0.575 62 H N 1.353 120.619 119.070 0.327 0.000 2.972 62 H HA 0.201 4.742 4.556 -0.025 0.000 0.343 62 H C 0.040 175.456 175.328 0.147 0.000 1.054 62 H CA -0.224 55.906 56.048 0.136 0.000 1.412 62 H CB 0.316 30.052 29.762 -0.043 0.000 1.385 62 H HN 0.695 nan 8.280 nan 0.000 0.600 63 A N 2.092 124.945 122.820 0.056 0.000 2.561 63 A HA 0.348 4.652 4.320 -0.026 0.000 0.234 63 A C 1.663 179.253 177.584 0.011 0.000 1.055 63 A CA 0.820 52.868 52.037 0.019 0.000 0.756 63 A CB -0.873 18.157 19.000 0.049 0.000 0.986 63 A HN 1.645 nan 8.150 nan 0.000 0.505 64 G N 0.456 109.256 108.800 -0.000 0.000 2.176 64 G HA2 -0.296 3.648 3.960 -0.026 0.000 0.253 64 G HA3 -0.296 3.648 3.960 -0.026 0.000 0.253 64 G C 0.666 175.568 174.900 0.003 0.000 0.979 64 G CA 0.865 45.985 45.100 0.032 0.000 0.641 64 G HN 1.344 nan 8.290 nan 0.000 0.530 65 F N 0.688 120.432 119.950 -0.343 0.000 2.216 65 F HA 0.174 4.686 4.527 -0.025 0.000 0.300 65 F C 2.416 178.192 175.800 -0.039 0.000 1.085 65 F CA 2.303 60.122 58.000 -0.301 0.000 1.326 65 F CB 0.076 38.876 39.000 -0.334 0.000 1.027 65 F HN 0.210 nan 8.300 nan 0.000 0.497 66 R N -0.707 119.949 120.500 0.260 0.000 2.194 66 R HA 0.266 4.590 4.340 -0.026 0.000 0.194 66 R C -0.595 175.761 176.300 0.093 0.000 0.985 66 R CA 0.495 56.716 56.100 0.201 0.000 1.104 66 R CB 0.450 30.865 30.300 0.191 0.000 1.092 66 R HN 0.176 nan 8.270 nan 0.000 0.555 67 E N -0.320 119.921 120.200 0.069 0.000 2.343 67 E HA 0.250 4.584 4.350 -0.026 0.000 0.278 67 E C -1.488 175.132 176.600 0.033 0.000 0.910 67 E CA -0.758 55.666 56.400 0.041 0.000 0.757 67 E CB 2.164 31.886 29.700 0.036 0.000 1.218 67 E HN -0.105 nan 8.360 nan 0.000 0.435 68 K N 0.999 121.413 120.400 0.024 0.000 2.477 68 K HA 0.096 4.400 4.320 -0.026 0.000 0.275 68 K C 0.740 177.353 176.600 0.023 0.000 1.054 68 K CA 1.124 57.425 56.287 0.023 0.000 1.135 68 K CB -0.123 32.385 32.500 0.013 0.000 0.854 68 K HN 0.859 nan 8.250 nan 0.000 0.484 69 G N 3.262 112.079 108.800 0.028 0.000 2.295 69 G HA2 -0.301 3.643 3.960 -0.026 0.000 0.287 69 G HA3 -0.301 3.643 3.960 -0.026 0.000 0.287 69 G C -0.386 174.525 174.900 0.018 0.000 1.055 69 G CA -0.036 45.078 45.100 0.023 0.000 0.922 69 G HN 0.653 nan 8.290 nan 0.000 0.503 70 Q N -0.531 119.281 119.800 0.021 0.000 2.695 70 Q HA 0.461 4.785 4.340 -0.026 0.000 0.246 70 Q C 0.471 176.479 176.000 0.014 0.000 0.961 70 Q CA -0.627 55.186 55.803 0.017 0.000 0.708 70 Q CB 1.450 30.200 28.738 0.020 0.000 1.282 70 Q HN 0.439 nan 8.270 nan 0.000 0.482 71 L N 1.112 122.340 121.223 0.009 0.000 2.472 71 L HA 0.066 4.390 4.340 -0.026 0.000 0.260 71 L C 1.426 178.293 176.870 -0.005 0.000 1.209 71 L CA 0.506 55.351 54.840 0.007 0.000 0.817 71 L CB 0.599 42.662 42.059 0.007 0.000 1.106 71 L HN 0.617 nan 8.230 nan 0.000 0.479 72 E N 0.861 121.048 120.200 -0.021 0.000 2.290 72 E HA 0.039 4.373 4.350 -0.026 0.000 0.197 72 E C 0.240 176.815 176.600 -0.041 0.000 0.948 72 E CA -0.195 56.177 56.400 -0.046 0.000 0.895 72 E CB 0.316 29.952 29.700 -0.107 0.000 0.865 72 E HN 0.338 nan 8.360 nan 0.000 0.486 73 L N 3.784 124.988 121.223 -0.032 0.000 2.891 73 L HA -0.075 4.249 4.340 -0.026 0.000 0.290 73 L C 0.089 176.948 176.870 -0.017 0.000 1.093 73 L CA 0.462 55.289 54.840 -0.022 0.000 1.108 73 L CB -0.172 41.883 42.059 -0.006 0.000 1.488 73 L HN -0.088 nan 8.230 nan 0.000 0.447 74 E N 3.204 123.392 120.200 -0.020 0.000 2.568 74 E HA -0.142 4.192 4.350 -0.026 0.000 0.262 74 E C 0.706 177.299 176.600 -0.012 0.000 0.961 74 E CA 0.242 56.633 56.400 -0.016 0.000 0.945 74 E CB 0.591 30.281 29.700 -0.017 0.000 0.924 74 E HN 0.568 nan 8.360 nan 0.000 0.467 75 D N 2.666 123.060 120.400 -0.010 0.000 2.218 75 D HA -0.144 4.480 4.640 -0.026 0.000 0.204 75 D C 1.331 177.626 176.300 -0.008 0.000 0.976 75 D CA 0.804 54.799 54.000 -0.009 0.000 0.853 75 D CB 0.354 41.149 40.800 -0.009 0.000 0.939 75 D HN 0.452 nan 8.370 nan 0.000 0.481 76 E N 0.297 120.491 120.200 -0.009 0.000 2.077 76 E HA -0.150 4.185 4.350 -0.026 0.000 0.193 76 E C 1.943 178.538 176.600 -0.009 0.000 0.989 76 E CA 1.012 57.407 56.400 -0.009 0.000 0.800 76 E CB 0.020 29.714 29.700 -0.010 0.000 0.746 76 E HN 0.205 nan 8.360 nan 0.000 0.452 77 A N 1.308 124.123 122.820 -0.010 0.000 1.975 77 A HA -0.084 4.220 4.320 -0.026 0.000 0.215 77 A C 2.099 179.679 177.584 -0.006 0.000 1.170 77 A CA 0.847 52.878 52.037 -0.009 0.000 0.656 77 A CB -0.276 18.717 19.000 -0.012 0.000 0.821 77 A HN 0.078 nan 8.150 nan 0.000 0.449 78 R N 0.654 121.151 120.500 -0.006 0.000 2.073 78 R HA -0.206 4.119 4.340 -0.026 0.000 0.234 78 R C 2.014 178.312 176.300 -0.003 0.000 1.134 78 R CA 2.125 58.223 56.100 -0.003 0.000 0.952 78 R CB -0.497 29.799 30.300 -0.006 0.000 0.850 78 R HN 0.615 nan 8.270 nan 0.000 0.433 79 D N 0.523 120.920 120.400 -0.005 0.000 2.106 79 D HA -0.220 4.404 4.640 -0.026 0.000 0.191 79 D C 1.679 177.976 176.300 -0.004 0.000 0.997 79 D CA 1.895 55.893 54.000 -0.005 0.000 0.834 79 D CB -0.291 40.506 40.800 -0.006 0.000 0.956 79 D HN 0.358 nan 8.370 nan 0.000 0.448 80 A N 0.993 123.810 122.820 -0.005 0.000 1.849 80 A HA -0.184 4.120 4.320 -0.026 0.000 0.217 80 A C 2.393 179.974 177.584 -0.004 0.000 1.202 80 A CA 2.034 54.068 52.037 -0.005 0.000 0.629 80 A CB -1.221 17.776 19.000 -0.006 0.000 0.834 80 A HN 0.364 nan 8.150 nan 0.000 0.447 81 L N -0.508 120.714 121.223 -0.002 0.000 1.933 81 L HA -0.198 4.126 4.340 -0.026 0.000 0.220 81 L C 2.503 179.373 176.870 -0.000 0.000 1.078 81 L CA 2.208 57.048 54.840 0.000 0.000 0.773 81 L CB -1.011 41.052 42.059 0.006 0.000 0.890 81 L HN 0.470 nan 8.230 nan 0.000 0.434 82 L N -0.548 120.676 121.223 0.003 0.000 2.085 82 L HA -0.343 3.982 4.340 -0.026 0.000 0.218 82 L C 2.625 179.493 176.870 -0.002 0.000 1.080 82 L CA 2.014 56.855 54.840 0.002 0.000 0.776 82 L CB -0.503 41.558 42.059 0.003 0.000 0.891 82 L HN 0.538 nan 8.230 nan 0.000 0.437 83 E N 0.049 120.246 120.200 -0.004 0.000 2.028 83 E HA -0.291 4.043 4.350 -0.026 0.000 0.191 83 E C 2.112 178.706 176.600 -0.009 0.000 0.988 83 E CA 0.967 57.364 56.400 -0.006 0.000 0.799 83 E CB -0.044 29.652 29.700 -0.006 0.000 0.755 83 E HN 0.168 nan 8.360 nan 0.000 0.447 84 R N -0.260 120.235 120.500 -0.009 0.000 2.438 84 R HA -0.145 4.179 4.340 -0.026 0.000 0.227 84 R C 0.993 177.282 176.300 -0.018 0.000 1.153 84 R CA 1.222 57.315 56.100 -0.013 0.000 1.059 84 R CB -0.825 29.468 30.300 -0.012 0.000 0.831 84 R HN 0.460 nan 8.270 nan 0.000 0.487 85 G N -2.081 106.709 108.800 -0.017 0.000 2.141 85 G HA2 -0.224 3.720 3.960 -0.026 0.000 0.242 85 G HA3 -0.224 3.720 3.960 -0.026 0.000 0.242 85 G C -0.397 174.487 174.900 -0.026 0.000 0.982 85 G CA 0.071 45.158 45.100 -0.021 0.000 0.662 85 G HN 0.229 nan 8.290 nan 0.000 0.527 86 V N 0.491 120.393 119.914 -0.020 0.000 2.569 86 V HA 0.387 4.491 4.120 -0.026 0.000 0.301 86 V C 0.326 176.420 176.094 0.000 0.000 1.044 86 V CA -1.381 60.907 62.300 -0.021 0.000 0.874 86 V CB 1.540 33.340 31.823 -0.039 0.000 1.002 86 V HN 0.375 nan 8.190 nan 0.000 0.424 87 N N 2.278 120.984 118.700 0.010 0.000 2.024 87 N HA 0.064 4.788 4.740 -0.026 0.000 0.282 87 N C -0.535 175.009 175.510 0.057 0.000 1.234 87 N CA 0.613 53.685 53.050 0.037 0.000 0.817 87 N CB 0.276 38.793 38.487 0.049 0.000 1.051 87 N HN 0.474 nan 8.380 nan 0.000 0.478 88 V N 1.740 121.700 119.914 0.075 0.000 2.709 88 V HA 0.506 4.610 4.120 -0.026 0.000 0.308 88 V C -1.043 175.140 176.094 0.149 0.000 1.062 88 V CA -0.680 61.675 62.300 0.092 0.000 0.901 88 V CB 1.518 33.370 31.823 0.047 0.000 1.003 88 V HN 0.641 nan 8.190 nan 0.000 0.425 89 Y N 2.307 122.626 120.300 0.031 0.000 2.581 89 Y HA 0.829 5.363 4.550 -0.027 0.000 0.345 89 Y C -0.343 175.592 175.900 0.059 0.000 1.036 89 Y CA -0.521 57.604 58.100 0.042 0.000 1.042 89 Y CB 2.288 40.775 38.460 0.044 0.000 1.289 89 Y HN 0.764 nan 8.280 nan 0.000 0.471 90 A N 2.427 125.094 122.820 -0.255 0.000 2.437 90 A HA 0.810 5.114 4.320 -0.026 0.000 0.293 90 A C -0.982 176.528 177.584 -0.124 0.000 1.038 90 A CA 0.146 52.172 52.037 -0.018 0.000 0.708 90 A CB 1.035 20.002 19.000 -0.054 0.000 1.251 90 A HN 1.280 nan 8.150 nan 0.000 0.409 91 G N -0.170 108.797 108.800 0.278 0.000 2.682 91 G HA2 0.574 4.518 3.960 -0.026 0.000 0.303 91 G HA3 0.574 4.518 3.960 -0.026 0.000 0.303 91 G C -0.796 174.274 174.900 0.285 0.000 1.341 91 G CA -0.343 44.947 45.100 0.318 0.000 0.784 91 G HN 0.918 nan 8.290 nan 0.000 0.497 92 S N 0.633 116.436 115.700 0.173 0.000 2.523 92 S HA 0.332 4.786 4.470 -0.026 0.000 0.275 92 S C -0.351 174.338 174.600 0.148 0.000 1.281 92 S CA -0.509 57.706 58.200 0.024 0.000 1.050 92 S CB 0.314 63.474 63.200 -0.066 0.000 0.937 92 S HN 0.432 nan 8.310 nan 0.000 0.492 93 H N 2.183 121.281 119.070 0.047 0.000 3.217 93 H HA 0.040 4.580 4.556 -0.026 0.000 0.272 93 H C 1.354 176.684 175.328 0.004 0.000 0.929 93 H CA -0.190 55.889 56.048 0.051 0.000 1.425 93 H CB -0.342 29.460 29.762 0.067 0.000 1.505 93 H HN 0.789 nan 8.280 nan 0.000 0.542 94 A N 4.334 127.224 122.820 0.117 0.000 2.139 94 A HA -0.113 4.191 4.320 -0.026 0.000 0.221 94 A C 1.603 179.197 177.584 0.017 0.000 1.159 94 A CA 0.984 53.044 52.037 0.039 0.000 0.662 94 A CB -0.197 18.806 19.000 0.005 0.000 0.796 94 A HN 0.654 nan 8.150 nan 0.000 0.463 95 L N -0.385 120.862 121.223 0.040 0.000 3.154 95 L HA 0.194 4.518 4.340 -0.026 0.000 0.266 95 L C 1.006 177.893 176.870 0.029 0.000 1.300 95 L CA 0.470 55.321 54.840 0.017 0.000 1.028 95 L CB 0.046 42.110 42.059 0.008 0.000 1.412 95 L HN 0.545 nan 8.230 nan 0.000 0.564 96 S N -2.997 112.718 115.700 0.026 0.000 4.476 96 S HA 0.273 4.728 4.470 -0.026 0.000 0.193 96 S C 1.065 175.646 174.600 -0.031 0.000 1.131 96 S CA 0.434 58.636 58.200 0.004 0.000 1.198 96 S CB 0.547 63.760 63.200 0.021 0.000 1.566 96 S HN 0.396 nan 8.310 nan 0.000 0.507 97 G N 2.069 110.838 108.800 -0.052 0.000 2.574 97 G HA2 -0.292 3.652 3.960 -0.026 0.000 0.295 97 G HA3 -0.292 3.652 3.960 -0.026 0.000 0.295 97 G C 0.812 175.650 174.900 -0.103 0.000 1.300 97 G CA 0.626 45.675 45.100 -0.085 0.000 0.944 97 G HN 1.242 nan 8.290 nan 0.000 0.551 98 V N 2.025 121.893 119.914 -0.076 0.000 2.568 98 V HA -0.072 4.032 4.120 -0.026 0.000 0.253 98 V C 3.212 179.281 176.094 -0.042 0.000 1.072 98 V CA 3.045 65.307 62.300 -0.063 0.000 1.084 98 V CB -1.355 30.446 31.823 -0.038 0.000 0.676 98 V HN 1.397 nan 8.190 nan 0.000 0.469 99 G N 0.339 109.120 108.800 -0.031 0.000 2.574 99 G HA2 -0.401 3.544 3.960 -0.026 0.000 0.220 99 G HA3 -0.401 3.544 3.960 -0.026 0.000 0.220 99 G C 1.652 176.542 174.900 -0.018 0.000 1.173 99 G CA 1.278 46.370 45.100 -0.013 0.000 0.772 99 G HN 0.496 nan 8.290 nan 0.000 0.585 100 R N 0.707 121.179 120.500 -0.046 0.000 2.193 100 R HA 0.009 4.333 4.340 -0.026 0.000 0.229 100 R C 2.602 178.862 176.300 -0.067 0.000 1.110 100 R CA 1.438 57.502 56.100 -0.060 0.000 0.988 100 R CB -0.564 29.679 30.300 -0.096 0.000 0.871 100 R HN 0.350 nan 8.270 nan 0.000 0.458 101 G N 1.132 109.893 108.800 -0.066 0.000 2.404 101 G HA2 -0.189 3.755 3.960 -0.026 0.000 0.214 101 G HA3 -0.189 3.755 3.960 -0.026 0.000 0.214 101 G C 1.430 176.309 174.900 -0.036 0.000 1.189 101 G CA 0.773 45.835 45.100 -0.064 0.000 0.789 101 G HN 0.256 nan 8.290 nan 0.000 0.533 102 I N 1.198 121.781 120.570 0.022 0.000 2.163 102 I HA -0.197 3.957 4.170 -0.026 0.000 0.243 102 I C 3.008 179.199 176.117 0.125 0.000 1.085 102 I CA 1.342 62.718 61.300 0.127 0.000 1.347 102 I CB -0.458 37.631 38.000 0.148 0.000 1.044 102 I HN 0.096 nan 8.210 nan 0.000 0.408 103 S N 1.063 116.799 115.700 0.061 0.000 2.368 103 S HA -0.140 4.314 4.470 -0.026 0.000 0.225 103 S C 1.738 176.335 174.600 -0.005 0.000 1.030 103 S CA 1.344 59.571 58.200 0.046 0.000 0.999 103 S CB -0.429 62.781 63.200 0.017 0.000 0.844 103 S HN 0.447 nan 8.310 nan 0.000 0.459 104 N N 0.986 119.657 118.700 -0.048 0.000 2.289 104 N HA -0.023 4.701 4.740 -0.026 0.000 0.184 104 N C 1.725 177.157 175.510 -0.131 0.000 1.016 104 N CA 0.631 53.633 53.050 -0.081 0.000 0.872 104 N CB -0.232 38.200 38.487 -0.092 0.000 0.973 104 N HN 0.171 nan 8.380 nan 0.000 0.433 105 R N -0.165 120.217 120.500 -0.197 0.000 2.066 105 R HA 0.150 4.474 4.340 -0.026 0.000 0.224 105 R C 1.497 177.443 176.300 -0.590 0.000 1.122 105 R CA 0.921 56.755 56.100 -0.444 0.000 0.974 105 R CB -0.326 29.609 30.300 -0.610 0.000 0.871 105 R HN 0.225 nan 8.270 nan 0.000 0.435 106 F N -1.575 118.363 119.950 -0.019 0.000 2.559 106 F HA 0.278 4.804 4.527 -0.002 0.000 0.286 106 F C 1.298 177.089 175.800 -0.014 0.000 1.108 106 F CA 0.594 58.585 58.000 -0.015 0.000 1.436 106 F CB 0.544 39.535 39.000 -0.014 0.000 1.130 106 F HN 0.287 nan 8.300 nan 0.000 0.584 107 G N 0.450 109.330 108.800 0.134 0.000 2.181 107 G HA2 0.084 4.028 3.960 -0.026 0.000 0.152 107 G HA3 0.084 4.028 3.960 -0.026 0.000 0.152 107 G C 0.216 175.154 174.900 0.062 0.000 1.026 107 G CA -0.259 44.886 45.100 0.075 0.000 0.699 107 G HN 0.743 nan 8.290 nan 0.000 0.497 108 G N -1.801 107.038 108.800 0.064 0.000 3.418 108 G HA2 0.889 4.834 3.960 -0.026 0.000 0.179 108 G HA3 0.889 4.834 3.960 -0.026 0.000 0.179 108 G C -0.465 174.453 174.900 0.030 0.000 1.212 108 G CA 0.460 45.584 45.100 0.040 0.000 0.935 108 G HN 1.693 nan 8.290 nan 0.000 0.716 109 V N -0.115 119.815 119.914 0.025 0.000 3.167 109 V HA 0.690 4.794 4.120 -0.026 0.000 0.293 109 V C -0.679 175.425 176.094 0.017 0.000 1.379 109 V CA 0.400 62.711 62.300 0.019 0.000 1.019 109 V CB 1.634 33.465 31.823 0.013 0.000 1.115 109 V HN 1.468 nan 8.190 nan 0.000 0.442 110 T N 2.520 117.082 114.554 0.015 0.000 2.949 110 T HA 0.692 5.026 4.350 -0.026 0.000 0.287 110 T C -2.116 172.593 174.700 0.015 0.000 1.034 110 T CA -1.450 60.658 62.100 0.013 0.000 1.018 110 T CB 1.790 70.665 68.868 0.012 0.000 1.135 110 T HN 0.491 nan 8.240 nan 0.000 0.532 111 P HA -0.164 nan 4.420 nan 0.000 0.208 111 P C 1.875 179.194 177.300 0.031 0.000 1.180 111 P CA 1.063 64.183 63.100 0.033 0.000 0.935 111 P CB -0.424 31.301 31.700 0.041 0.000 0.785 112 V N 0.007 119.932 119.914 0.019 0.000 2.280 112 V HA -0.341 3.763 4.120 -0.026 0.000 0.258 112 V C 2.120 178.218 176.094 0.007 0.000 1.081 112 V CA 2.370 64.671 62.300 0.002 0.000 1.070 112 V CB -1.428 30.388 31.823 -0.011 0.000 0.666 112 V HN 0.287 nan 8.190 nan 0.000 0.450 113 E N -0.934 119.271 120.200 0.009 0.000 2.347 113 E HA -0.045 4.290 4.350 -0.026 0.000 0.196 113 E C 0.942 177.549 176.600 0.012 0.000 1.008 113 E CA 0.045 56.450 56.400 0.009 0.000 0.852 113 E CB -0.004 29.700 29.700 0.006 0.000 0.783 113 E HN 0.430 nan 8.360 nan 0.000 0.505 117 E N 0.805 121.003 120.200 -0.003 0.000 2.171 117 E HA -0.136 4.199 4.350 -0.026 0.000 0.197 117 E C 1.863 178.448 176.600 -0.025 0.000 0.997 117 E CA 2.229 58.623 56.400 -0.010 0.000 0.810 117 E CB -0.302 29.395 29.700 -0.004 0.000 0.738 117 E HN 0.650 nan 8.360 nan 0.000 0.467 118 T N -0.695 113.842 114.554 -0.027 0.000 2.612 118 T HA -0.153 4.182 4.350 -0.026 0.000 0.259 118 T C 1.909 176.551 174.700 -0.097 0.000 1.065 118 T CA 1.745 63.816 62.100 -0.049 0.000 1.167 118 T CB -0.497 68.352 68.868 -0.031 0.000 0.863 118 T HN 0.202 nan 8.240 nan 0.000 0.407 119 L N 0.878 122.035 121.223 -0.109 0.000 2.085 119 L HA -0.165 4.159 4.340 -0.026 0.000 0.218 119 L C 2.247 179.001 176.870 -0.193 0.000 1.080 119 L CA 1.472 56.192 54.840 -0.200 0.000 0.776 119 L CB -0.674 41.337 42.059 -0.081 0.000 0.891 119 L HN 0.297 nan 8.230 nan 0.000 0.437 123 S N -0.228 115.575 115.700 0.172 0.000 2.543 123 S HA 0.448 4.902 4.470 -0.026 0.000 0.273 123 S C 0.026 174.695 174.600 0.116 0.000 1.152 123 S CA -0.534 57.751 58.200 0.140 0.000 0.910 123 S CB 2.304 65.590 63.200 0.144 0.000 1.105 123 S HN 0.234 nan 8.310 nan 0.000 0.465 124 Q N 2.317 122.143 119.800 0.043 0.000 2.096 124 Q HA -0.144 4.181 4.340 -0.026 0.000 0.208 124 Q C 2.097 178.111 176.000 0.024 0.000 0.993 124 Q CA 2.391 58.204 55.803 0.017 0.000 0.862 124 Q CB -0.957 27.767 28.738 -0.023 0.000 0.915 124 Q HN 1.025 nan 8.270 nan 0.000 0.416 125 G N -0.115 108.684 108.800 -0.002 0.000 2.470 125 G HA2 -0.236 3.709 3.960 -0.026 0.000 0.220 125 G HA3 -0.236 3.709 3.960 -0.026 0.000 0.220 125 G C 1.192 176.101 174.900 0.014 0.000 1.121 125 G CA 0.280 45.359 45.100 -0.035 0.000 0.766 125 G HN 0.232 nan 8.290 nan 0.000 0.553 126 F N 2.659 122.571 119.950 -0.063 0.000 2.102 126 F HA -0.075 4.437 4.527 -0.026 0.000 0.298 126 F C 2.725 178.499 175.800 -0.044 0.000 1.105 126 F CA 1.823 59.794 58.000 -0.049 0.000 1.239 126 F CB -0.166 38.815 39.000 -0.031 0.000 0.991 126 F HN 0.249 nan 8.300 nan 0.000 0.474 127 K N 0.423 120.976 120.400 0.255 0.000 2.001 127 K HA -0.126 4.178 4.320 -0.026 0.000 0.208 127 K C 1.946 178.584 176.600 0.063 0.000 1.048 127 K CA 1.839 58.207 56.287 0.134 0.000 0.932 127 K CB -1.840 30.694 32.500 0.055 0.000 0.715 127 K HN 0.264 nan 8.250 nan 0.000 0.437 128 V N 0.360 120.284 119.914 0.018 0.000 2.370 128 V HA -0.330 3.774 4.120 -0.026 0.000 0.252 128 V C 2.002 178.078 176.094 -0.031 0.000 1.068 128 V CA 1.925 64.205 62.300 -0.034 0.000 1.061 128 V CB -1.334 30.453 31.823 -0.061 0.000 0.656 128 V HN 0.525 nan 8.190 nan 0.000 0.455 129 C N 0.069 119.357 119.300 -0.020 0.000 2.410 129 C HA -0.069 4.375 4.460 -0.026 0.000 0.281 129 C C 2.697 177.674 174.990 -0.022 0.000 1.318 129 C CA 1.294 60.287 59.018 -0.043 0.000 1.776 129 C CB -1.329 26.356 27.740 -0.091 0.000 1.942 129 C HN 0.612 nan 8.230 nan 0.000 0.508 130 V N -0.235 119.688 119.914 0.015 0.000 2.685 130 V HA -0.080 4.025 4.120 -0.026 0.000 0.244 130 V C 2.215 178.298 176.094 -0.018 0.000 1.054 130 V CA 1.359 63.663 62.300 0.007 0.000 1.076 130 V CB -0.717 31.130 31.823 0.040 0.000 0.725 130 V HN 0.505 nan 8.190 nan 0.000 0.467 131 E N 1.168 121.357 120.200 -0.019 0.000 2.002 131 E HA -0.250 4.085 4.350 -0.026 0.000 0.205 131 E C 2.219 178.797 176.600 -0.037 0.000 1.020 131 E CA 2.456 58.839 56.400 -0.029 0.000 0.856 131 E CB -0.295 29.376 29.700 -0.048 0.000 0.788 131 E HN 0.651 nan 8.360 nan 0.000 0.477 132 I N -0.995 119.545 120.570 -0.051 0.000 2.248 132 I HA -0.269 3.885 4.170 -0.026 0.000 0.248 132 I C 2.386 178.475 176.117 -0.047 0.000 1.107 132 I CA 1.607 62.880 61.300 -0.044 0.000 1.373 132 I CB -0.667 37.308 38.000 -0.041 0.000 1.055 132 I HN 0.132 nan 8.210 nan 0.000 0.418 133 A N 2.497 125.292 122.820 -0.043 0.000 1.859 133 A HA -0.086 4.219 4.320 -0.026 0.000 0.217 133 A C 1.569 179.123 177.584 -0.049 0.000 1.198 133 A CA 1.728 53.739 52.037 -0.044 0.000 0.629 133 A CB -1.151 17.823 19.000 -0.042 0.000 0.830 133 A HN 0.540 nan 8.150 nan 0.000 0.446 137 A N 0.310 123.096 122.820 -0.056 0.000 1.930 137 A HA -0.057 4.248 4.320 -0.026 0.000 0.217 137 A C 1.547 179.185 177.584 0.089 0.000 1.175 137 A CA 2.269 54.326 52.037 0.034 0.000 0.627 137 A CB -0.555 18.471 19.000 0.043 0.000 0.815 137 A HN 0.393 nan 8.150 nan 0.000 0.443 138 D N -0.180 120.228 120.400 0.014 0.000 2.264 138 D HA 0.046 4.670 4.640 -0.026 0.000 0.208 138 D C 1.728 177.972 176.300 -0.093 0.000 0.966 138 D CA 1.123 55.089 54.000 -0.057 0.000 0.864 138 D CB -0.139 40.621 40.800 -0.067 0.000 0.933 138 D HN 0.388 nan 8.370 nan 0.000 0.499 139 A N -0.691 122.043 122.820 -0.143 0.000 2.276 139 A HA 0.423 4.728 4.320 -0.026 0.000 0.212 139 A C 1.759 179.344 177.584 0.002 0.000 1.230 139 A CA 0.918 52.907 52.037 -0.079 0.000 0.844 139 A CB -0.491 18.334 19.000 -0.290 0.000 0.860 139 A HN 0.231 nan 8.150 nan 0.000 0.486 140 G N -1.120 107.679 108.800 -0.002 0.000 2.184 140 G HA2 -0.342 3.602 3.960 -0.026 0.000 0.264 140 G HA3 -0.342 3.602 3.960 -0.026 0.000 0.264 140 G C 0.834 175.755 174.900 0.035 0.000 0.975 140 G CA 0.806 45.923 45.100 0.028 0.000 0.642 140 G HN 0.454 nan 8.290 nan 0.000 0.536 141 L N 0.367 121.602 121.223 0.019 0.000 1.972 141 L HA 0.350 4.674 4.340 -0.026 0.000 0.209 141 L C 2.178 179.065 176.870 0.028 0.000 1.125 141 L CA 0.850 55.704 54.840 0.023 0.000 0.784 141 L CB -0.908 41.157 42.059 0.009 0.000 0.902 141 L HN 0.476 nan 8.230 nan 0.000 0.444 142 I N -0.731 119.852 120.570 0.021 0.000 2.696 142 I HA 0.281 4.435 4.170 -0.026 0.000 0.284 142 I C -2.346 173.787 176.117 0.027 0.000 1.129 142 I CA -1.889 59.429 61.300 0.030 0.000 1.410 142 I CB 0.227 38.243 38.000 0.026 0.000 1.399 142 I HN -0.099 nan 8.210 nan 0.000 0.579 143 P HA 0.025 nan 4.420 nan 0.000 0.270 143 P C 0.418 177.696 177.300 -0.037 0.000 1.223 143 P CA -0.216 62.887 63.100 0.005 0.000 0.785 143 P CB 0.858 32.568 31.700 0.017 0.000 0.923 144 V N -2.284 117.583 119.914 -0.078 0.000 3.398 144 V HA 0.225 4.330 4.120 -0.026 0.000 0.298 144 V C 0.536 176.578 176.094 -0.087 0.000 1.496 144 V CA 0.541 62.755 62.300 -0.143 0.000 1.044 144 V CB 0.126 31.740 31.823 -0.348 0.000 0.880 144 V HN 0.485 nan 8.190 nan 0.000 0.443 145 D N 1.231 121.605 120.400 -0.043 0.000 2.538 145 D HA 0.225 4.849 4.640 -0.026 0.000 0.231 145 D C 0.311 176.615 176.300 0.006 0.000 1.229 145 D CA 0.414 54.405 54.000 -0.016 0.000 0.828 145 D CB 0.371 41.166 40.800 -0.009 0.000 1.035 145 D HN 0.875 nan 8.370 nan 0.000 0.495 146 E N -1.180 119.027 120.200 0.011 0.000 2.422 146 E HA 0.261 4.596 4.350 -0.026 0.000 0.280 146 E C -1.109 175.511 176.600 0.034 0.000 1.091 146 E CA -0.942 55.474 56.400 0.028 0.000 0.849 146 E CB 0.693 30.409 29.700 0.027 0.000 1.353 146 E HN -0.102 nan 8.360 nan 0.000 0.449 147 E N 0.387 120.614 120.200 0.045 0.000 2.404 147 E HA 0.363 4.698 4.350 -0.026 0.000 0.261 147 E C -0.462 176.142 176.600 0.005 0.000 1.074 147 E CA -0.221 56.206 56.400 0.045 0.000 0.917 147 E CB 1.524 31.258 29.700 0.056 0.000 0.965 147 E HN 0.280 nan 8.360 nan 0.000 0.433 148 V N 2.392 122.291 119.914 -0.024 0.000 3.130 148 V HA 0.441 4.545 4.120 -0.026 0.000 0.310 148 V C -0.379 175.642 176.094 -0.122 0.000 1.158 148 V CA -0.835 61.432 62.300 -0.054 0.000 1.029 148 V CB 2.014 33.825 31.823 -0.020 0.000 1.057 148 V HN 0.490 nan 8.190 nan 0.000 0.436 149 I N 1.775 122.224 120.570 -0.202 0.000 2.404 149 I HA 0.759 4.913 4.170 -0.026 0.000 0.293 149 I C 0.049 176.085 176.117 -0.135 0.000 0.992 149 I CA -0.635 60.528 61.300 -0.228 0.000 1.149 149 I CB 1.855 39.597 38.000 -0.431 0.000 1.315 149 I HN 0.713 nan 8.210 nan 0.000 0.446 150 A N 6.966 129.719 122.820 -0.112 0.000 2.303 150 A HA 0.811 5.115 4.320 -0.026 0.000 0.320 150 A C -0.951 176.577 177.584 -0.093 0.000 1.192 150 A CA -0.431 51.555 52.037 -0.084 0.000 0.821 150 A CB 1.129 20.078 19.000 -0.085 0.000 1.188 150 A HN 0.663 nan 8.150 nan 0.000 0.492 151 I N 1.543 122.074 120.570 -0.065 0.000 2.608 151 I HA 0.894 5.048 4.170 -0.026 0.000 0.295 151 I C 0.044 176.122 176.117 -0.064 0.000 1.049 151 I CA 0.139 61.399 61.300 -0.068 0.000 1.063 151 I CB 2.181 40.160 38.000 -0.035 0.000 1.248 151 I HN 0.933 nan 8.210 nan 0.000 0.424 152 G N 3.398 112.146 108.800 -0.086 0.000 2.606 152 G HA2 0.773 4.718 3.960 -0.026 0.000 0.300 152 G HA3 0.773 4.718 3.960 -0.026 0.000 0.300 152 G C -1.294 173.543 174.900 -0.105 0.000 1.360 152 G CA -0.354 44.697 45.100 -0.081 0.000 0.783 152 G HN 1.104 nan 8.290 nan 0.000 0.484 153 G N -1.537 107.204 108.800 -0.098 0.000 2.645 153 G HA2 0.742 4.687 3.960 -0.026 0.000 0.292 153 G HA3 0.742 4.687 3.960 -0.026 0.000 0.292 153 G C -0.634 174.199 174.900 -0.111 0.000 1.415 153 G CA 0.431 45.456 45.100 -0.124 0.000 0.785 153 G HN 1.399 nan 8.290 nan 0.000 0.483 154 T N -2.206 112.273 114.554 -0.125 0.000 2.795 154 T HA 0.669 5.004 4.350 -0.026 0.000 0.282 154 T C 1.254 175.867 174.700 -0.145 0.000 0.980 154 T CA 0.996 63.024 62.100 -0.121 0.000 1.012 154 T CB 1.384 70.189 68.868 -0.105 0.000 0.936 154 T HN 2.579 nan 8.240 nan 0.000 0.457 155 A N 2.772 125.439 122.820 -0.254 0.000 1.346 155 A HA -0.168 4.137 4.320 -0.026 0.000 0.342 155 A C 0.818 178.038 177.584 -0.606 0.000 1.689 155 A CA 1.639 53.342 52.037 -0.558 0.000 1.090 155 A CB -1.970 16.712 19.000 -0.531 0.000 1.472 155 A HN 0.942 nan 8.150 nan 0.000 0.721 156 W N -0.074 121.206 121.300 -0.032 0.000 1.055 156 W HA 0.511 5.156 4.660 -0.025 0.000 0.287 156 W C 0.505 176.995 176.519 -0.048 0.000 0.855 156 W CA 0.188 57.507 57.345 -0.044 0.000 2.144 156 W CB 0.327 29.766 29.460 -0.035 0.000 1.405 156 W HN 1.112 nan 8.180 nan 0.000 0.490 157 G N 0.432 109.285 108.800 0.087 0.000 3.008 157 G HA2 0.583 4.528 3.960 -0.026 0.000 0.148 157 G HA3 0.583 4.528 3.960 -0.026 0.000 0.148 157 G C -1.053 173.833 174.900 -0.023 0.000 1.184 157 G CA 0.244 45.365 45.100 0.035 0.000 1.087 157 G HN 0.157 nan 8.290 nan 0.000 0.602 158 A N 0.521 123.301 122.820 -0.065 0.000 3.208 158 A HA 0.501 4.805 4.320 -0.026 0.000 0.252 158 A C 0.159 177.642 177.584 -0.169 0.000 1.225 158 A CA 0.863 52.845 52.037 -0.091 0.000 0.980 158 A CB -0.010 18.963 19.000 -0.045 0.000 1.414 158 A HN 0.632 nan 8.150 nan 0.000 0.721 159 D N -0.010 120.216 120.400 -0.291 0.000 2.333 159 D HA 0.080 4.705 4.640 -0.026 0.000 0.208 159 D C 0.634 176.626 176.300 -0.514 0.000 0.984 159 D CA 1.487 55.122 54.000 -0.608 0.000 0.873 159 D CB 0.083 40.404 40.800 -0.799 0.000 0.935 159 D HN 0.267 nan 8.370 nan 0.000 0.521 160 T N -0.516 113.861 114.554 -0.294 0.000 2.942 160 T HA 0.816 5.150 4.350 -0.026 0.000 0.289 160 T C -0.644 173.935 174.700 -0.201 0.000 1.044 160 T CA -0.381 61.570 62.100 -0.249 0.000 1.023 160 T CB 1.984 70.695 68.868 -0.260 0.000 1.123 160 T HN 0.312 nan 8.240 nan 0.000 0.512 161 A N 1.199 123.883 122.820 -0.226 0.000 2.585 161 A HA 0.627 4.931 4.320 -0.026 0.000 0.299 161 A C -2.164 175.292 177.584 -0.214 0.000 1.047 161 A CA -0.580 51.347 52.037 -0.182 0.000 0.723 161 A CB 0.626 19.555 19.000 -0.117 0.000 1.275 161 A HN 0.521 nan 8.150 nan 0.000 0.408 162 L N 0.230 121.336 121.223 -0.194 0.000 2.170 162 L HA 0.871 5.195 4.340 -0.026 0.000 0.247 162 L C -0.415 176.382 176.870 -0.123 0.000 1.078 162 L CA -0.953 53.781 54.840 -0.176 0.000 0.936 162 L CB 1.545 43.481 42.059 -0.204 0.000 1.528 162 L HN 0.633 nan 8.230 nan 0.000 0.455 163 V N 1.799 121.661 119.914 -0.086 0.000 2.569 163 V HA 0.730 4.834 4.120 -0.026 0.000 0.301 163 V C -1.262 174.807 176.094 -0.042 0.000 1.044 163 V CA -0.406 61.861 62.300 -0.055 0.000 0.874 163 V CB 1.816 33.628 31.823 -0.018 0.000 1.002 163 V HN 0.592 nan 8.190 nan 0.000 0.424 164 L N 2.801 123.977 121.223 -0.079 0.000 2.600 164 L HA 0.740 5.064 4.340 -0.026 0.000 0.257 164 L C -0.102 176.673 176.870 -0.159 0.000 1.048 164 L CA -0.598 54.126 54.840 -0.193 0.000 0.869 164 L CB 1.683 43.651 42.059 -0.151 0.000 1.482 164 L HN 0.272 nan 8.230 nan 0.000 0.408 165 T N 1.254 115.655 114.554 -0.255 0.000 3.355 165 T HA 0.463 4.797 4.350 -0.026 0.000 0.376 165 T C -2.371 172.258 174.700 -0.119 0.000 1.683 165 T CA -0.831 61.202 62.100 -0.112 0.000 1.269 165 T CB 0.194 69.037 68.868 -0.042 0.000 1.158 165 T HN 0.414 nan 8.240 nan 0.000 0.703 166 P HA 0.204 nan 4.420 nan 0.000 0.274 166 P C -0.519 176.711 177.300 -0.115 0.000 1.248 166 P CA 0.088 63.132 63.100 -0.093 0.000 0.827 166 P CB 0.512 32.169 31.700 -0.071 0.000 0.972 167 A N -1.147 121.604 122.820 -0.115 0.000 2.588 167 A HA 0.595 4.900 4.320 -0.026 0.000 0.290 167 A C -0.949 176.579 177.584 -0.093 0.000 1.136 167 A CA -0.489 51.449 52.037 -0.165 0.000 0.681 167 A CB 0.506 19.437 19.000 -0.114 0.000 1.282 167 A HN 0.533 nan 8.150 nan 0.000 0.421 171 S N 0.439 116.168 115.700 0.049 0.000 3.025 171 S HA 0.205 4.659 4.470 -0.026 0.000 0.251 171 S C 0.963 175.571 174.600 0.013 0.000 0.954 171 S CA 0.129 58.356 58.200 0.046 0.000 1.092 171 S CB 0.731 63.964 63.200 0.055 0.000 1.079 171 S HN 0.232 nan 8.310 nan 0.000 0.543 172 V N 1.660 121.545 119.914 -0.047 0.000 2.223 172 V HA -0.271 3.833 4.120 -0.026 0.000 0.253 172 V C 1.594 177.596 176.094 -0.154 0.000 1.061 172 V CA 2.320 64.524 62.300 -0.161 0.000 1.035 172 V CB -0.554 31.062 31.823 -0.345 0.000 0.653 172 V HN 0.642 nan 8.190 nan 0.000 0.454 173 F N 0.826 120.775 119.950 -0.002 0.000 2.549 173 F HA -0.113 4.397 4.527 -0.028 0.000 0.295 173 F C 1.689 177.481 175.800 -0.015 0.000 1.124 173 F CA 1.642 59.637 58.000 -0.009 0.000 1.482 173 F CB -0.905 38.092 39.000 -0.005 0.000 1.108 173 F HN 0.367 nan 8.300 nan 0.000 0.602 174 D N 0.114 120.580 120.400 0.110 0.000 2.324 174 D HA 0.032 4.656 4.640 -0.026 0.000 0.235 174 D C 0.669 176.977 176.300 0.013 0.000 1.095 174 D CA 0.140 54.175 54.000 0.057 0.000 0.871 174 D CB -0.150 40.663 40.800 0.023 0.000 0.906 174 D HN 0.188 nan 8.370 nan 0.000 0.522 175 L N 0.972 122.202 121.223 0.011 0.000 2.367 175 L HA 0.284 4.608 4.340 -0.026 0.000 0.275 175 L C -0.249 176.600 176.870 -0.036 0.000 1.129 175 L CA -0.323 54.496 54.840 -0.035 0.000 0.839 175 L CB 0.377 42.410 42.059 -0.044 0.000 1.133 175 L HN -0.212 nan 8.230 nan 0.000 0.453 176 R N 7.004 127.433 120.500 -0.119 0.000 2.352 176 R HA 0.350 4.675 4.340 -0.026 0.000 0.304 176 R C -0.479 175.587 176.300 -0.389 0.000 1.104 176 R CA -0.628 55.358 56.100 -0.190 0.000 0.991 176 R CB 1.463 31.662 30.300 -0.168 0.000 1.140 176 R HN 0.689 nan 8.270 nan 0.000 0.540 177 I N 2.272 122.724 120.570 -0.198 0.000 2.556 177 I HA 0.034 4.188 4.170 -0.026 0.000 0.284 177 I C 0.056 176.088 176.117 -0.141 0.000 1.114 177 I CA 0.229 61.426 61.300 -0.171 0.000 1.418 177 I CB 0.601 38.596 38.000 -0.007 0.000 1.394 177 I HN 0.715 nan 8.210 nan 0.000 0.552 178 H N 5.168 124.240 119.070 0.004 0.000 2.681 178 H HA 0.368 4.909 4.556 -0.026 0.000 0.268 178 H C -0.293 175.031 175.328 -0.006 0.000 0.967 178 H CA -0.177 55.870 56.048 -0.001 0.000 1.233 178 H CB 0.651 30.405 29.762 -0.014 0.000 1.445 178 H HN 0.624 nan 8.280 nan 0.000 0.494 179 E N 0.515 120.773 120.200 0.096 0.000 2.390 179 E HA 0.292 4.627 4.350 -0.026 0.000 0.280 179 E C -1.664 174.926 176.600 -0.017 0.000 0.992 179 E CA -0.618 55.805 56.400 0.039 0.000 0.790 179 E CB 3.527 33.240 29.700 0.022 0.000 1.248 179 E HN -0.094 nan 8.360 nan 0.000 0.447 180 V N 3.599 123.498 119.914 -0.025 0.000 2.630 180 V HA 0.443 4.547 4.120 -0.026 0.000 0.305 180 V C -0.164 175.881 176.094 -0.082 0.000 1.046 180 V CA -0.060 62.189 62.300 -0.085 0.000 0.934 180 V CB 1.279 33.063 31.823 -0.065 0.000 1.003 180 V HN 0.784 nan 8.190 nan 0.000 0.451 181 I N 4.446 124.947 120.570 -0.116 0.000 3.443 181 I HA 0.587 4.741 4.170 -0.026 0.000 0.277 181 I C 0.755 176.815 176.117 -0.096 0.000 1.169 181 I CA 0.720 61.968 61.300 -0.086 0.000 1.419 181 I CB 0.746 38.700 38.000 -0.076 0.000 1.331 181 I HN 0.750 nan 8.210 nan 0.000 0.458 185 R N 1.259 121.930 120.500 0.284 0.000 2.082 185 R HA 0.008 4.333 4.340 -0.026 0.000 0.234 185 R C -1.132 175.283 176.300 0.190 0.000 1.136 185 R CA 1.269 57.544 56.100 0.291 0.000 0.935 185 R CB -1.163 29.297 30.300 0.265 0.000 0.842 185 R HN 0.420 nan 8.270 nan 0.000 0.430 186 P HA 0.000 nan 4.420 nan 0.000 0.216 186 P CA 0.000 63.160 63.100 0.100 0.000 0.800 186 P CB 0.000 31.749 31.700 0.081 0.000 0.726