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 1cfz_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRILVLGVGN ILLTDEAIGV RIVEALEQRY ILPDYVEILD GGTAGMELLG DATA SEQUENCE DMANRDHLII ADAIVSKKNA PGTMMILRDE EVPALFTNKI SPHQLGLADV DATA SEQUENCE LSALRFTGEF PKKLTLVGVI PESLEPHIGL TPTVEAMIEP ALEQVLAALR DATA SEQUENCE ESGVEAIPRS DS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.222 0.000 0.988 1 M CB 0.000 32.344 32.600 -0.427 0.000 1.302 2 R N 5.388 125.901 120.500 0.022 0.000 2.439 2 R HA 0.782 5.123 4.340 0.002 0.000 0.310 2 R C -1.360 175.009 176.300 0.115 0.000 0.955 2 R CA -0.639 55.513 56.100 0.087 0.000 0.853 2 R CB 1.652 31.983 30.300 0.052 0.000 1.171 2 R HN 0.707 nan 8.270 nan 0.000 0.449 3 I N 3.813 124.473 120.570 0.150 0.000 2.545 3 I HA 0.355 4.526 4.170 0.002 0.000 0.292 3 I C -1.107 175.038 176.117 0.047 0.000 1.040 3 I CA -1.143 60.221 61.300 0.107 0.000 1.068 3 I CB 2.267 40.344 38.000 0.129 0.000 1.251 3 I HN 0.298 nan 8.210 nan 0.000 0.424 4 L N 7.539 128.769 121.223 0.011 0.000 2.385 4 L HA 0.605 4.946 4.340 0.002 0.000 0.273 4 L C -1.171 175.673 176.870 -0.042 0.000 0.990 4 L CA -0.481 54.353 54.840 -0.010 0.000 0.821 4 L CB 1.992 44.051 42.059 -0.000 0.000 1.279 4 L HN 0.288 nan 8.230 nan 0.000 0.412 5 V N 6.469 126.355 119.914 -0.046 0.000 2.311 5 V HA 0.381 4.502 4.120 0.002 0.000 0.275 5 V C -0.137 175.940 176.094 -0.028 0.000 1.022 5 V CA -0.439 61.828 62.300 -0.056 0.000 0.830 5 V CB 1.175 32.960 31.823 -0.063 0.000 1.012 5 V HN 0.614 nan 8.190 nan 0.000 0.452 6 L N 4.665 125.879 121.223 -0.015 0.000 2.280 6 L HA 0.722 5.063 4.340 0.002 0.000 0.287 6 L C 0.616 177.494 176.870 0.013 0.000 1.023 6 L CA -0.209 54.633 54.840 0.003 0.000 0.819 6 L CB 1.349 43.419 42.059 0.018 0.000 1.212 6 L HN 0.732 nan 8.230 nan 0.000 0.420 7 G N 4.459 113.262 108.800 0.005 0.000 2.322 7 G HA2 0.535 4.496 3.960 0.002 0.000 0.309 7 G HA3 0.535 4.496 3.960 0.002 0.000 0.309 7 G C -0.716 174.185 174.900 0.001 0.000 1.121 7 G CA -0.307 44.798 45.100 0.008 0.000 0.886 7 G HN 0.489 nan 8.290 nan 0.000 0.447 8 V N 0.555 120.477 119.914 0.014 0.000 2.914 8 V HA 1.069 5.190 4.120 0.002 0.000 0.314 8 V C 0.464 176.513 176.094 -0.075 0.000 1.084 8 V CA -0.119 62.169 62.300 -0.020 0.000 0.963 8 V CB 1.269 33.129 31.823 0.062 0.000 1.025 8 V HN 1.960 nan 8.190 nan 0.000 0.432 9 G N 1.483 110.123 108.800 -0.268 0.000 2.340 9 G HA2 0.235 4.196 3.960 0.002 0.000 0.282 9 G HA3 0.235 4.196 3.960 0.002 0.000 0.282 9 G C -1.866 172.891 174.900 -0.238 0.000 1.312 9 G CA -0.255 44.683 45.100 -0.270 0.000 0.942 9 G HN 1.249 nan 8.290 nan 0.000 0.495 10 N N 0.183 118.795 118.700 -0.148 0.000 2.480 10 N HA 0.370 5.111 4.740 0.002 0.000 0.289 10 N C 1.222 176.693 175.510 -0.065 0.000 1.073 10 N CA -0.877 52.108 53.050 -0.108 0.000 0.885 10 N CB 1.278 39.705 38.487 -0.099 0.000 1.421 10 N HN 0.331 nan 8.380 nan 0.000 0.503 11 I N 3.062 123.595 120.570 -0.061 0.000 2.567 11 I HA -0.154 4.017 4.170 0.002 0.000 0.257 11 I C 1.648 177.733 176.117 -0.053 0.000 1.184 11 I CA 0.900 62.168 61.300 -0.053 0.000 1.451 11 I CB -0.398 37.570 38.000 -0.054 0.000 1.089 11 I HN 0.601 nan 8.210 nan 0.000 0.441 12 L N -0.221 120.975 121.223 -0.045 0.000 2.599 12 L HA 0.003 4.344 4.340 0.002 0.000 0.230 12 L C 1.145 178.010 176.870 -0.009 0.000 1.141 12 L CA 0.362 55.182 54.840 -0.034 0.000 0.877 12 L CB -0.158 41.885 42.059 -0.026 0.000 1.009 12 L HN 0.121 nan 8.230 nan 0.000 0.447 13 L N -0.396 120.824 121.223 -0.004 0.000 3.100 13 L HA 0.242 4.583 4.340 0.002 0.000 0.259 13 L C 0.694 177.588 176.870 0.040 0.000 1.316 13 L CA -0.267 54.586 54.840 0.022 0.000 0.992 13 L CB -0.217 41.850 42.059 0.014 0.000 1.390 13 L HN 0.215 nan 8.230 nan 0.000 0.550 14 T N -0.759 113.830 114.554 0.058 0.000 13.962 14 T HA -0.343 4.008 4.350 0.002 0.000 0.419 14 T C 0.846 175.576 174.700 0.050 0.000 1.441 14 T CA 1.767 63.922 62.100 0.092 0.000 2.338 14 T CB -0.576 68.373 68.868 0.134 0.000 2.769 14 T HN 0.413 nan 8.240 nan 0.000 0.367 15 D N 1.588 122.018 120.400 0.050 0.000 2.378 15 D HA 0.098 4.739 4.640 0.002 0.000 0.227 15 D C 1.836 178.155 176.300 0.032 0.000 1.012 15 D CA 0.891 54.913 54.000 0.038 0.000 0.905 15 D CB -0.296 40.528 40.800 0.039 0.000 0.895 15 D HN 0.595 nan 8.370 nan 0.000 0.532 16 E N 0.609 120.826 120.200 0.028 0.000 2.482 16 E HA 0.033 4.384 4.350 0.002 0.000 0.196 16 E C 1.632 178.233 176.600 0.000 0.000 1.047 16 E CA 0.332 56.746 56.400 0.024 0.000 0.869 16 E CB -0.108 29.607 29.700 0.024 0.000 0.836 16 E HN 0.112 nan 8.360 nan 0.000 0.520 17 A N 0.198 123.016 122.820 -0.004 0.000 2.119 17 A HA 0.006 4.327 4.320 0.002 0.000 0.216 17 A C 1.988 179.569 177.584 -0.005 0.000 1.152 17 A CA 0.644 52.671 52.037 -0.017 0.000 0.708 17 A CB -0.517 18.471 19.000 -0.020 0.000 0.805 17 A HN 0.389 nan 8.150 nan 0.000 0.460 18 I N 0.668 121.245 120.570 0.011 0.000 2.145 18 I HA -0.252 3.919 4.170 0.002 0.000 0.244 18 I C 2.324 178.451 176.117 0.018 0.000 1.075 18 I CA 1.800 63.110 61.300 0.018 0.000 1.332 18 I CB -0.766 37.251 38.000 0.028 0.000 1.033 18 I HN 0.250 nan 8.210 nan 0.000 0.410 19 G N -0.484 108.330 108.800 0.024 0.000 2.491 19 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 19 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 19 G C 1.696 176.601 174.900 0.007 0.000 1.180 19 G CA 1.349 46.464 45.100 0.025 0.000 0.774 19 G HN 0.387 nan 8.290 nan 0.000 0.562 20 V N 1.115 121.024 119.914 -0.007 0.000 2.343 20 V HA -0.152 3.969 4.120 0.002 0.000 0.247 20 V C 2.981 179.070 176.094 -0.009 0.000 1.051 20 V CA 1.858 64.148 62.300 -0.016 0.000 1.036 20 V CB -0.417 31.388 31.823 -0.031 0.000 0.654 20 V HN 0.296 nan 8.190 nan 0.000 0.451 21 R N -0.266 120.230 120.500 -0.006 0.000 2.115 21 R HA -0.016 4.325 4.340 0.002 0.000 0.230 21 R C 2.172 178.477 176.300 0.007 0.000 1.111 21 R CA 1.320 57.420 56.100 -0.001 0.000 0.976 21 R CB -0.652 29.648 30.300 -0.000 0.000 0.870 21 R HN 0.457 nan 8.270 nan 0.000 0.445 22 I N 0.338 120.913 120.570 0.010 0.000 2.142 22 I HA -0.241 3.930 4.170 0.002 0.000 0.240 22 I C 2.356 178.480 176.117 0.012 0.000 1.078 22 I CA 1.179 62.487 61.300 0.013 0.000 1.343 22 I CB -0.274 37.733 38.000 0.011 0.000 1.046 22 I HN -0.107 nan 8.210 nan 0.000 0.405 23 V N 0.525 120.443 119.914 0.005 0.000 2.667 23 V HA -0.220 3.901 4.120 0.002 0.000 0.252 23 V C 2.266 178.364 176.094 0.008 0.000 1.065 23 V CA 1.663 63.964 62.300 0.002 0.000 1.083 23 V CB -0.501 31.319 31.823 -0.005 0.000 0.692 23 V HN 0.414 nan 8.190 nan 0.000 0.468 24 E N 0.134 120.337 120.200 0.006 0.000 2.072 24 E HA -0.141 4.210 4.350 0.002 0.000 0.191 24 E C 2.334 178.946 176.600 0.019 0.000 0.985 24 E CA 1.198 57.602 56.400 0.006 0.000 0.801 24 E CB -0.283 29.416 29.700 -0.002 0.000 0.750 24 E HN 0.599 nan 8.360 nan 0.000 0.452 25 A N 1.506 124.343 122.820 0.028 0.000 1.933 25 A HA -0.151 4.170 4.320 0.002 0.000 0.218 25 A C 2.146 179.786 177.584 0.093 0.000 1.175 25 A CA 0.774 52.840 52.037 0.047 0.000 0.628 25 A CB -0.586 18.444 19.000 0.050 0.000 0.814 25 A HN 0.227 nan 8.150 nan 0.000 0.444 26 L N -0.506 120.775 121.223 0.097 0.000 1.970 26 L HA -0.244 4.097 4.340 0.002 0.000 0.212 26 L C 2.617 179.576 176.870 0.149 0.000 1.071 26 L CA 2.629 57.556 54.840 0.146 0.000 0.751 26 L CB -0.519 41.566 42.059 0.044 0.000 0.889 26 L HN 0.677 nan 8.230 nan 0.000 0.432 27 E N -0.658 119.582 120.200 0.067 0.000 2.077 27 E HA -0.321 4.030 4.350 0.002 0.000 0.193 27 E C 2.160 178.777 176.600 0.028 0.000 0.989 27 E CA 1.565 57.988 56.400 0.039 0.000 0.800 27 E CB -0.084 29.624 29.700 0.014 0.000 0.746 27 E HN 0.553 nan 8.360 nan 0.000 0.452 28 Q N 0.036 119.848 119.800 0.020 0.000 2.172 28 Q HA -0.133 4.208 4.340 0.002 0.000 0.200 28 Q C 1.804 177.778 176.000 -0.044 0.000 0.964 28 Q CA 0.993 56.791 55.803 -0.009 0.000 0.855 28 Q CB 0.156 28.888 28.738 -0.009 0.000 0.918 28 Q HN 0.193 nan 8.270 nan 0.000 0.444 29 R N -1.452 119.016 120.500 -0.053 0.000 2.254 29 R HA 0.158 4.499 4.340 0.002 0.000 0.193 29 R C -0.206 175.791 176.300 -0.506 0.000 0.929 29 R CA 0.134 56.076 56.100 -0.264 0.000 1.038 29 R CB 0.644 30.748 30.300 -0.327 0.000 1.009 29 R HN 0.121 nan 8.270 nan 0.000 0.512 30 Y N -0.100 120.186 120.300 -0.023 0.000 2.485 30 Y HA 0.442 4.993 4.550 0.002 0.000 0.345 30 Y C -0.047 175.833 175.900 -0.033 0.000 0.998 30 Y CA -1.079 57.004 58.100 -0.027 0.000 1.059 30 Y CB 1.597 40.039 38.460 -0.030 0.000 1.234 30 Y HN -0.217 nan 8.280 nan 0.000 0.461 31 I N 3.876 124.514 120.570 0.115 0.000 2.359 31 I HA 0.388 4.559 4.170 0.002 0.000 0.294 31 I C -0.771 175.374 176.117 0.046 0.000 0.987 31 I CA -0.243 61.086 61.300 0.048 0.000 1.225 31 I CB 0.830 38.841 38.000 0.018 0.000 1.366 31 I HN 0.336 nan 8.210 nan 0.000 0.466 32 L N 6.737 127.955 121.223 -0.008 0.000 2.333 32 L HA 0.614 4.955 4.340 0.002 0.000 0.263 32 L C -2.224 174.568 176.870 -0.129 0.000 1.014 32 L CA -1.909 52.888 54.840 -0.072 0.000 0.820 32 L CB 1.563 43.568 42.059 -0.089 0.000 1.352 32 L HN 0.365 nan 8.230 nan 0.000 0.421 33 P HA 0.087 nan 4.420 nan 0.000 0.270 33 P C -0.374 176.726 177.300 -0.334 0.000 1.223 33 P CA -0.239 62.671 63.100 -0.317 0.000 0.785 33 P CB 0.687 32.021 31.700 -0.609 0.000 0.923 34 D N -0.635 119.654 120.400 -0.186 0.000 2.219 34 D HA -0.128 4.513 4.640 0.002 0.000 0.205 34 D C 1.351 177.628 176.300 -0.039 0.000 0.970 34 D CA 1.046 55.001 54.000 -0.074 0.000 0.851 34 D CB -0.500 40.309 40.800 0.015 0.000 0.943 34 D HN 0.575 nan 8.370 nan 0.000 0.488 35 Y N -1.412 118.892 120.300 0.007 0.000 2.502 35 Y HA 0.321 4.872 4.550 0.002 0.000 0.295 35 Y C -0.007 175.895 175.900 0.004 0.000 1.193 35 Y CA -0.365 57.739 58.100 0.006 0.000 1.295 35 Y CB -0.414 38.051 38.460 0.009 0.000 1.059 35 Y HN -0.316 nan 8.280 nan 0.000 0.514 36 V N 2.767 122.560 119.914 -0.203 0.000 2.350 36 V HA 0.193 4.314 4.120 0.002 0.000 0.276 36 V C -0.267 175.792 176.094 -0.058 0.000 1.028 36 V CA -0.943 61.285 62.300 -0.120 0.000 0.860 36 V CB 1.046 32.751 31.823 -0.197 0.000 0.990 36 V HN 0.286 nan 8.190 nan 0.000 0.453 37 E N 4.856 125.047 120.200 -0.014 0.000 2.204 37 E HA 0.595 4.946 4.350 0.002 0.000 0.276 37 E C -0.951 175.637 176.600 -0.021 0.000 0.974 37 E CA -0.597 55.796 56.400 -0.013 0.000 0.815 37 E CB 2.432 32.135 29.700 0.005 0.000 1.119 37 E HN 0.535 nan 8.360 nan 0.000 0.393 38 I N 3.499 124.056 120.570 -0.021 0.000 2.406 38 I HA 0.335 4.506 4.170 0.002 0.000 0.290 38 I C -1.061 175.048 176.117 -0.013 0.000 0.999 38 I CA -0.872 60.416 61.300 -0.020 0.000 1.124 38 I CB 1.183 39.172 38.000 -0.019 0.000 1.289 38 I HN 0.238 nan 8.210 nan 0.000 0.441 39 L N 6.483 127.698 121.223 -0.012 0.000 2.470 39 L HA 0.462 4.803 4.340 0.002 0.000 0.268 39 L C -0.894 175.969 176.870 -0.012 0.000 0.964 39 L CA -0.280 54.553 54.840 -0.010 0.000 0.839 39 L CB 1.867 43.921 42.059 -0.007 0.000 1.276 39 L HN 0.444 nan 8.230 nan 0.000 0.403 40 D N 3.102 123.494 120.400 -0.015 0.000 2.352 40 D HA 0.332 4.973 4.640 0.002 0.000 0.245 40 D C 0.827 177.112 176.300 -0.025 0.000 1.224 40 D CA 0.333 54.321 54.000 -0.021 0.000 0.879 40 D CB 1.604 42.390 40.800 -0.024 0.000 1.057 40 D HN 0.746 nan 8.370 nan 0.000 0.491 41 G N 2.542 111.326 108.800 -0.027 0.000 3.088 41 G HA2 0.373 4.334 3.960 0.002 0.000 0.217 41 G HA3 0.373 4.334 3.960 0.002 0.000 0.217 41 G C 0.999 175.866 174.900 -0.054 0.000 1.159 41 G CA 0.332 45.415 45.100 -0.029 0.000 0.760 41 G HN 0.874 nan 8.290 nan 0.000 0.550 42 G N 0.780 109.534 108.800 -0.077 0.000 2.627 42 G HA2 -0.334 3.627 3.960 0.002 0.000 0.312 42 G HA3 -0.334 3.627 3.960 0.002 0.000 0.312 42 G C 1.168 175.945 174.900 -0.205 0.000 1.299 42 G CA 1.742 46.768 45.100 -0.124 0.000 0.989 42 G HN 1.166 nan 8.290 nan 0.000 0.547 43 T N -1.081 113.354 114.554 -0.199 0.000 3.223 43 T HA 0.697 5.048 4.350 0.002 0.000 0.259 43 T C 0.867 175.524 174.700 -0.071 0.000 1.015 43 T CA 1.145 63.102 62.100 -0.238 0.000 0.908 43 T CB 0.167 68.907 68.868 -0.213 0.000 1.054 43 T HN 1.830 nan 8.240 nan 0.000 0.567 44 A N 0.327 123.117 122.820 -0.050 0.000 2.346 44 A HA 0.761 5.082 4.320 0.002 0.000 0.252 44 A C 1.110 178.694 177.584 0.001 0.000 1.089 44 A CA -0.029 51.996 52.037 -0.020 0.000 0.797 44 A CB 0.101 19.088 19.000 -0.022 0.000 1.047 44 A HN 0.501 nan 8.150 nan 0.000 0.494 45 G N -1.026 107.773 108.800 -0.002 0.000 2.851 45 G HA2 0.327 4.288 3.960 0.002 0.000 0.208 45 G HA3 0.327 4.288 3.960 0.002 0.000 0.208 45 G C 0.955 175.853 174.900 -0.002 0.000 1.894 45 G CA 0.547 45.645 45.100 -0.004 0.000 0.732 45 G HN 0.564 nan 8.290 nan 0.000 0.802 46 M N 1.924 121.523 119.600 -0.002 0.000 2.446 46 M HA 0.026 4.507 4.480 0.002 0.000 0.263 46 M C 2.276 178.578 176.300 0.003 0.000 1.066 46 M CA 1.226 56.527 55.300 0.001 0.000 1.087 46 M CB -0.231 32.368 32.600 -0.002 0.000 1.406 46 M HN 0.508 nan 8.290 nan 0.000 0.459 47 E N -0.930 119.270 120.200 -0.000 0.000 2.409 47 E HA -0.165 4.186 4.350 0.002 0.000 0.198 47 E C 1.309 177.910 176.600 0.002 0.000 1.024 47 E CA 0.852 57.252 56.400 0.000 0.000 0.861 47 E CB -0.459 29.239 29.700 -0.004 0.000 0.788 47 E HN 0.381 nan 8.360 nan 0.000 0.521 48 L N 0.545 121.770 121.223 0.003 0.000 2.529 48 L HA 0.076 4.417 4.340 0.002 0.000 0.223 48 L C 2.064 178.939 176.870 0.009 0.000 1.113 48 L CA 0.188 55.030 54.840 0.004 0.000 0.861 48 L CB -0.999 41.062 42.059 0.003 0.000 1.012 48 L HN 0.101 nan 8.230 nan 0.000 0.461 49 L N 0.608 121.839 121.223 0.013 0.000 2.011 49 L HA -0.242 4.099 4.340 0.002 0.000 0.225 49 L C 2.336 179.219 176.870 0.022 0.000 1.084 49 L CA 2.485 57.337 54.840 0.021 0.000 0.791 49 L CB -1.297 40.777 42.059 0.025 0.000 0.898 49 L HN 0.324 nan 8.230 nan 0.000 0.440 50 G N -1.778 107.033 108.800 0.019 0.000 2.422 50 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 50 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 50 G C 1.306 176.216 174.900 0.017 0.000 1.146 50 G CA 0.846 45.958 45.100 0.020 0.000 0.769 50 G HN 0.507 nan 8.290 nan 0.000 0.547 51 D N 0.488 120.896 120.400 0.012 0.000 2.117 51 D HA -0.041 4.600 4.640 0.002 0.000 0.198 51 D C 2.517 178.822 176.300 0.008 0.000 0.982 51 D CA 0.794 54.800 54.000 0.010 0.000 0.828 51 D CB -0.167 40.637 40.800 0.006 0.000 0.967 51 D HN 0.326 nan 8.370 nan 0.000 0.464 52 M N 0.609 120.213 119.600 0.006 0.000 2.562 52 M HA 0.057 4.538 4.480 0.002 0.000 0.257 52 M C 0.896 177.191 176.300 -0.009 0.000 1.099 52 M CA 0.054 55.351 55.300 -0.005 0.000 1.099 52 M CB 0.271 32.867 32.600 -0.008 0.000 1.427 52 M HN -0.162 nan 8.290 nan 0.000 0.489 53 A N 0.780 123.605 122.820 0.009 0.000 2.322 53 A HA 0.314 4.635 4.320 0.002 0.000 0.269 53 A C 0.277 177.873 177.584 0.019 0.000 1.094 53 A CA -0.337 51.711 52.037 0.018 0.000 0.807 53 A CB -0.154 18.866 19.000 0.033 0.000 1.047 53 A HN 0.662 nan 8.150 nan 0.000 0.487 54 N N -0.337 118.378 118.700 0.025 0.000 2.714 54 N HA -0.131 4.610 4.740 0.002 0.000 0.253 54 N C -0.764 174.760 175.510 0.024 0.000 1.024 54 N CA 0.548 53.614 53.050 0.027 0.000 0.726 54 N CB -0.726 37.777 38.487 0.027 0.000 0.908 54 N HN 0.564 nan 8.380 nan 0.000 0.542 55 R N 0.372 120.883 120.500 0.018 0.000 2.514 55 R HA 0.232 4.573 4.340 0.002 0.000 0.301 55 R C 0.498 176.821 176.300 0.039 0.000 0.962 55 R CA -0.661 55.457 56.100 0.030 0.000 0.882 55 R CB 0.995 31.309 30.300 0.023 0.000 1.143 55 R HN 0.131 nan 8.270 nan 0.000 0.452 56 D N 0.304 120.739 120.400 0.057 0.000 2.149 56 D HA -0.081 4.560 4.640 0.002 0.000 0.201 56 D C 0.016 176.374 176.300 0.097 0.000 0.972 56 D CA 1.494 55.528 54.000 0.056 0.000 0.835 56 D CB 0.460 41.289 40.800 0.047 0.000 0.966 56 D HN 0.489 nan 8.370 nan 0.000 0.476 57 H N -0.839 118.237 119.070 0.010 0.000 2.856 57 H HA 0.367 4.924 4.556 0.001 0.000 0.355 57 H C -1.689 173.633 175.328 -0.009 0.000 1.079 57 H CA -0.907 55.142 56.048 0.002 0.000 1.240 57 H CB 1.744 31.515 29.762 0.015 0.000 1.701 57 H HN -0.121 nan 8.280 nan 0.000 0.527 58 L N 6.944 128.306 121.223 0.232 0.000 2.325 58 L HA 0.507 4.848 4.340 0.002 0.000 0.281 58 L C -1.646 175.222 176.870 -0.002 0.000 1.004 58 L CA -0.323 54.542 54.840 0.041 0.000 0.823 58 L CB 0.846 42.900 42.059 -0.010 0.000 1.236 58 L HN 0.559 nan 8.230 nan 0.000 0.415 59 I N 6.350 126.854 120.570 -0.111 0.000 2.406 59 I HA 0.453 4.624 4.170 0.002 0.000 0.290 59 I C -0.544 175.550 176.117 -0.037 0.000 0.999 59 I CA -0.350 60.876 61.300 -0.124 0.000 1.124 59 I CB 1.631 39.483 38.000 -0.247 0.000 1.289 59 I HN 0.523 nan 8.210 nan 0.000 0.441 60 I N 5.362 125.941 120.570 0.013 0.000 2.474 60 I HA 0.655 4.826 4.170 0.002 0.000 0.294 60 I C -0.012 176.145 176.117 0.067 0.000 1.005 60 I CA -0.598 60.742 61.300 0.067 0.000 1.113 60 I CB 1.997 40.097 38.000 0.166 0.000 1.289 60 I HN 0.575 nan 8.210 nan 0.000 0.436 61 A N 4.130 126.988 122.820 0.064 0.000 2.330 61 A HA 0.804 5.125 4.320 0.002 0.000 0.327 61 A C -1.085 176.556 177.584 0.095 0.000 1.155 61 A CA -0.234 51.840 52.037 0.061 0.000 0.803 61 A CB 1.376 20.394 19.000 0.030 0.000 1.208 61 A HN 0.711 nan 8.150 nan 0.000 0.477 62 D N -0.279 120.186 120.400 0.109 0.000 2.694 62 D HA 0.533 5.174 4.640 0.002 0.000 0.260 62 D C -0.582 175.789 176.300 0.118 0.000 1.250 62 D CA 0.330 54.410 54.000 0.135 0.000 0.763 62 D CB 1.581 42.513 40.800 0.219 0.000 1.311 62 D HN 0.818 nan 8.370 nan 0.000 0.420 63 A N 1.329 124.220 122.820 0.118 0.000 2.388 63 A HA 0.595 4.916 4.320 0.002 0.000 0.257 63 A C 0.059 177.709 177.584 0.109 0.000 1.095 63 A CA -0.207 51.887 52.037 0.095 0.000 0.791 63 A CB 0.093 19.142 19.000 0.081 0.000 1.029 63 A HN 0.461 nan 8.150 nan 0.000 0.489 64 I N 3.467 124.087 120.570 0.084 0.000 2.328 64 I HA 0.223 4.394 4.170 0.002 0.000 0.287 64 I C 0.775 176.929 176.117 0.062 0.000 1.012 64 I CA -0.281 61.067 61.300 0.081 0.000 1.195 64 I CB 1.711 39.748 38.000 0.061 0.000 1.350 64 I HN 0.578 nan 8.210 nan 0.000 0.464 65 V N 1.477 121.428 119.914 0.062 0.000 3.477 65 V HA 0.137 4.258 4.120 0.002 0.000 0.297 65 V C 1.081 177.198 176.094 0.038 0.000 1.433 65 V CA 0.436 62.765 62.300 0.048 0.000 1.052 65 V CB 0.331 32.183 31.823 0.049 0.000 0.895 65 V HN 0.747 nan 8.190 nan 0.000 0.438 66 S N -0.639 115.086 115.700 0.040 0.000 2.588 66 S HA 0.470 4.941 4.470 0.002 0.000 0.245 66 S C 0.152 174.768 174.600 0.026 0.000 1.021 66 S CA -0.490 57.729 58.200 0.032 0.000 1.006 66 S CB -0.277 62.944 63.200 0.036 0.000 0.830 66 S HN 0.581 nan 8.310 nan 0.000 0.468 67 K N 0.899 121.314 120.400 0.024 0.000 2.427 67 K HA 0.382 4.703 4.320 0.002 0.000 0.252 67 K C -1.323 175.287 176.600 0.017 0.000 0.931 67 K CA -0.722 55.576 56.287 0.018 0.000 0.793 67 K CB 1.640 34.151 32.500 0.017 0.000 1.211 67 K HN -0.134 nan 8.250 nan 0.000 0.426 68 K N 2.302 122.710 120.400 0.013 0.000 2.307 68 K HA 0.205 4.526 4.320 0.002 0.000 0.240 68 K C -0.984 175.622 176.600 0.011 0.000 1.214 68 K CA -0.052 56.242 56.287 0.012 0.000 1.149 68 K CB -0.386 32.120 32.500 0.010 0.000 1.668 68 K HN 0.403 nan 8.250 nan 0.000 0.314 69 N N -0.409 118.298 118.700 0.012 0.000 2.380 69 N HA 0.549 5.290 4.740 0.002 0.000 0.290 69 N C -1.229 174.289 175.510 0.012 0.000 1.236 69 N CA -0.839 52.218 53.050 0.011 0.000 0.780 69 N CB 1.491 39.985 38.487 0.011 0.000 1.438 69 N HN 0.249 nan 8.380 nan 0.000 0.491 70 A N 1.071 123.898 122.820 0.011 0.000 2.462 70 A HA 0.342 4.663 4.320 0.002 0.000 0.243 70 A C -2.200 175.392 177.584 0.014 0.000 1.076 70 A CA -0.711 51.333 52.037 0.011 0.000 0.773 70 A CB -0.454 18.552 19.000 0.010 0.000 1.010 70 A HN 0.455 nan 8.150 nan 0.000 0.493 71 P HA 0.191 nan 4.420 nan 0.000 0.263 71 P C 1.075 178.385 177.300 0.016 0.000 1.175 71 P CA 2.019 65.129 63.100 0.017 0.000 0.761 71 P CB 0.505 32.214 31.700 0.015 0.000 0.794 72 G N 1.387 110.199 108.800 0.019 0.000 2.195 72 G HA2 -0.220 3.741 3.960 0.002 0.000 0.246 72 G HA3 -0.220 3.741 3.960 0.002 0.000 0.246 72 G C 0.319 175.229 174.900 0.017 0.000 0.984 72 G CA 0.061 45.171 45.100 0.018 0.000 0.633 72 G HN 0.605 nan 8.290 nan 0.000 0.525 73 T N 1.652 116.216 114.554 0.016 0.000 2.901 73 T HA 0.484 4.835 4.350 0.002 0.000 0.301 73 T C 0.437 175.147 174.700 0.016 0.000 1.012 73 T CA 0.592 62.701 62.100 0.015 0.000 1.135 73 T CB 1.337 70.213 68.868 0.013 0.000 0.936 73 T HN 0.426 nan 8.240 nan 0.000 0.539 74 M N 4.240 123.848 119.600 0.014 0.000 2.300 74 M HA 0.562 5.043 4.480 0.002 0.000 0.348 74 M C -1.157 175.150 176.300 0.011 0.000 1.151 74 M CA -0.464 54.844 55.300 0.014 0.000 1.046 74 M CB 0.696 33.303 32.600 0.012 0.000 1.647 74 M HN 0.549 nan 8.290 nan 0.000 0.451 75 M N 5.053 124.660 119.600 0.012 0.000 2.457 75 M HA 0.495 4.976 4.480 0.002 0.000 0.300 75 M C -1.538 174.764 176.300 0.003 0.000 1.141 75 M CA -0.706 54.597 55.300 0.006 0.000 0.901 75 M CB 2.404 35.007 32.600 0.005 0.000 1.687 75 M HN 0.551 nan 8.290 nan 0.000 0.449 76 I N 3.565 124.134 120.570 -0.001 0.000 2.389 76 I HA 0.484 4.655 4.170 0.002 0.000 0.288 76 I C -1.131 174.979 176.117 -0.012 0.000 0.999 76 I CA -0.151 61.147 61.300 -0.003 0.000 1.129 76 I CB 1.547 39.549 38.000 0.003 0.000 1.288 76 I HN 0.466 nan 8.210 nan 0.000 0.444 77 L N 6.713 127.921 121.223 -0.025 0.000 2.354 77 L HA 0.690 5.031 4.340 0.002 0.000 0.269 77 L C -0.172 176.678 176.870 -0.033 0.000 1.005 77 L CA -0.494 54.322 54.840 -0.040 0.000 0.819 77 L CB 1.764 43.776 42.059 -0.078 0.000 1.311 77 L HN 0.448 nan 8.230 nan 0.000 0.423 78 R N 0.788 121.274 120.500 -0.024 0.000 2.744 78 R HA 0.488 4.829 4.340 0.002 0.000 0.279 78 R C -0.721 175.581 176.300 0.003 0.000 0.977 78 R CA -0.878 55.220 56.100 -0.003 0.000 0.906 78 R CB 1.728 32.031 30.300 0.005 0.000 1.197 78 R HN 0.735 nan 8.270 nan 0.000 0.463 79 D N 1.063 121.480 120.400 0.030 0.000 3.750 79 D HA -0.284 4.357 4.640 0.002 0.000 0.149 79 D C 1.014 177.367 176.300 0.088 0.000 0.867 79 D CA 1.491 55.540 54.000 0.082 0.000 1.010 79 D CB -0.246 40.594 40.800 0.067 0.000 0.462 79 D HN 0.613 nan 8.370 nan 0.000 0.436 80 E N 1.304 121.542 120.200 0.063 0.000 2.267 80 E HA -0.146 4.205 4.350 0.002 0.000 0.197 80 E C 1.992 178.594 176.600 0.004 0.000 0.998 80 E CA 1.024 57.447 56.400 0.038 0.000 0.830 80 E CB -0.309 29.391 29.700 0.000 0.000 0.751 80 E HN 0.547 nan 8.360 nan 0.000 0.491 81 E N 0.304 120.493 120.200 -0.017 0.000 2.204 81 E HA -0.122 4.229 4.350 0.002 0.000 0.194 81 E C 2.190 178.725 176.600 -0.108 0.000 0.989 81 E CA 1.104 57.475 56.400 -0.049 0.000 0.824 81 E CB -0.084 29.587 29.700 -0.049 0.000 0.756 81 E HN 0.201 nan 8.360 nan 0.000 0.477 82 V N 0.335 120.165 119.914 -0.140 0.000 2.407 82 V HA -0.027 4.094 4.120 0.002 0.000 0.245 82 V C -1.039 174.821 176.094 -0.390 0.000 1.041 82 V CA 1.019 63.103 62.300 -0.361 0.000 1.040 82 V CB -0.895 30.660 31.823 -0.446 0.000 0.671 82 V HN 0.066 nan 8.190 nan 0.000 0.455 83 P HA -0.081 nan 4.420 nan 0.000 0.215 83 P C 1.996 179.314 177.300 0.030 0.000 1.153 83 P CA 2.546 65.674 63.100 0.048 0.000 0.853 83 P CB -0.358 31.421 31.700 0.132 0.000 0.788 84 A N -0.437 122.378 122.820 -0.008 0.000 1.883 84 A HA -0.212 4.109 4.320 0.002 0.000 0.217 84 A C 2.234 179.814 177.584 -0.006 0.000 1.186 84 A CA 1.848 53.883 52.037 -0.002 0.000 0.624 84 A CB -1.763 17.229 19.000 -0.014 0.000 0.822 84 A HN 0.194 nan 8.150 nan 0.000 0.444 85 L N -1.745 119.437 121.223 -0.068 0.000 2.042 85 L HA -0.119 4.222 4.340 0.002 0.000 0.210 85 L C 2.106 179.024 176.870 0.079 0.000 1.076 85 L CA 1.910 56.723 54.840 -0.046 0.000 0.749 85 L CB -0.439 41.536 42.059 -0.140 0.000 0.893 85 L HN 0.320 nan 8.230 nan 0.000 0.432 86 F N -0.357 119.586 119.950 -0.012 0.000 2.365 86 F HA -0.015 4.513 4.527 0.001 0.000 0.300 86 F C 1.433 177.213 175.800 -0.034 0.000 1.090 86 F CA 0.319 58.296 58.000 -0.037 0.000 1.408 86 F CB -1.610 37.367 39.000 -0.037 0.000 1.060 86 F HN -0.020 nan 8.300 nan 0.000 0.534 87 T N 2.767 117.417 114.554 0.161 0.000 3.474 87 T HA 0.220 4.571 4.350 0.002 0.000 0.270 87 T C 0.002 174.737 174.700 0.058 0.000 1.079 87 T CA -0.238 61.914 62.100 0.087 0.000 1.110 87 T CB -1.154 67.753 68.868 0.065 0.000 1.087 87 T HN 0.373 nan 8.240 nan 0.000 0.784 88 N N 0.092 118.820 118.700 0.047 0.000 2.972 88 N HA 0.465 5.206 4.740 0.002 0.000 0.262 88 N C -0.432 175.088 175.510 0.016 0.000 1.478 88 N CA -1.199 51.870 53.050 0.031 0.000 0.841 88 N CB 1.353 39.863 38.487 0.038 0.000 1.512 88 N HN -0.011 nan 8.380 nan 0.000 0.548 89 K N -0.389 120.018 120.400 0.012 0.000 2.438 89 K HA 0.454 4.775 4.320 0.002 0.000 0.205 89 K C 0.302 176.906 176.600 0.007 0.000 1.033 89 K CA -0.016 56.275 56.287 0.007 0.000 1.089 89 K CB 0.219 32.724 32.500 0.008 0.000 0.857 89 K HN 0.481 nan 8.250 nan 0.000 0.522 90 I N -0.437 120.139 120.570 0.009 0.000 2.731 90 I HA -0.023 4.148 4.170 0.002 0.000 0.260 90 I C 0.808 176.930 176.117 0.009 0.000 1.138 90 I CA 0.527 61.834 61.300 0.012 0.000 1.461 90 I CB 0.620 38.631 38.000 0.018 0.000 1.128 90 I HN -0.099 nan 8.210 nan 0.000 0.438 91 S N 0.955 116.650 115.700 -0.009 0.000 2.667 91 S HA 0.346 4.817 4.470 0.002 0.000 0.304 91 S C -1.893 172.667 174.600 -0.068 0.000 1.135 91 S CA -1.592 56.591 58.200 -0.029 0.000 1.125 91 S CB 1.049 64.210 63.200 -0.065 0.000 0.996 91 S HN -0.166 nan 8.310 nan 0.000 0.474 92 P HA -0.124 nan 4.420 nan 0.000 0.217 92 P C 1.104 178.380 177.300 -0.040 0.000 1.150 92 P CA 1.304 64.392 63.100 -0.019 0.000 0.832 92 P CB -0.089 31.619 31.700 0.012 0.000 0.787 93 H N -0.776 118.249 119.070 -0.075 0.000 2.457 93 H HA -0.028 4.529 4.556 0.002 0.000 0.294 93 H C 1.768 176.977 175.328 -0.198 0.000 1.064 93 H CA 1.328 57.308 56.048 -0.114 0.000 1.330 93 H CB -0.912 28.789 29.762 -0.102 0.000 1.395 93 H HN 0.152 nan 8.280 nan 0.000 0.541 94 Q N -0.318 118.985 119.800 -0.829 0.000 2.172 94 Q HA -0.036 4.305 4.340 0.002 0.000 0.200 94 Q C 2.101 177.849 176.000 -0.419 0.000 0.964 94 Q CA 1.014 56.310 55.803 -0.845 0.000 0.855 94 Q CB 0.019 28.401 28.738 -0.593 0.000 0.918 94 Q HN 0.441 nan 8.270 nan 0.000 0.444 95 L N 0.372 121.472 121.223 -0.205 0.000 2.093 95 L HA -0.024 4.317 4.340 0.002 0.000 0.208 95 L C 2.056 178.883 176.870 -0.072 0.000 1.085 95 L CA 1.971 56.765 54.840 -0.077 0.000 0.755 95 L CB -0.839 41.196 42.059 -0.040 0.000 0.904 95 L HN 0.153 nan 8.230 nan 0.000 0.435 96 G N -0.739 108.005 108.800 -0.094 0.000 2.422 96 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 96 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 96 G C 1.473 176.335 174.900 -0.064 0.000 1.146 96 G CA 0.726 45.793 45.100 -0.055 0.000 0.769 96 G HN 0.322 nan 8.290 nan 0.000 0.547 97 L N 1.236 122.369 121.223 -0.151 0.000 2.141 97 L HA 0.150 4.491 4.340 0.002 0.000 0.209 97 L C 3.155 180.041 176.870 0.027 0.000 1.094 97 L CA 1.391 56.149 54.840 -0.137 0.000 0.763 97 L CB -0.976 40.802 42.059 -0.469 0.000 0.908 97 L HN 0.293 nan 8.230 nan 0.000 0.437 98 A N -0.983 121.873 122.820 0.059 0.000 1.969 98 A HA -0.175 4.146 4.320 0.002 0.000 0.218 98 A C 1.967 179.614 177.584 0.106 0.000 1.169 98 A CA 1.621 53.757 52.037 0.165 0.000 0.635 98 A CB -0.422 18.673 19.000 0.159 0.000 0.810 98 A HN 0.394 nan 8.150 nan 0.000 0.445 99 D N -0.167 120.264 120.400 0.051 0.000 2.117 99 D HA -0.084 4.557 4.640 0.002 0.000 0.198 99 D C 2.108 178.439 176.300 0.052 0.000 0.982 99 D CA 1.337 55.360 54.000 0.039 0.000 0.828 99 D CB -0.469 40.336 40.800 0.009 0.000 0.967 99 D HN 0.209 nan 8.370 nan 0.000 0.464 100 V N 1.444 121.386 119.914 0.048 0.000 2.287 100 V HA -0.241 3.880 4.120 0.002 0.000 0.248 100 V C 2.688 178.843 176.094 0.101 0.000 1.053 100 V CA 1.256 63.590 62.300 0.056 0.000 1.027 100 V CB -0.538 31.307 31.823 0.037 0.000 0.646 100 V HN 0.197 nan 8.190 nan 0.000 0.447 101 L N -0.297 121.010 121.223 0.139 0.000 2.046 101 L HA -0.169 4.172 4.340 0.002 0.000 0.208 101 L C 2.633 179.689 176.870 0.309 0.000 1.077 101 L CA 1.700 56.677 54.840 0.229 0.000 0.747 101 L CB -0.664 41.559 42.059 0.273 0.000 0.896 101 L HN 0.307 nan 8.230 nan 0.000 0.432 102 S N -0.043 115.781 115.700 0.207 0.000 2.368 102 S HA -0.197 4.274 4.470 0.002 0.000 0.225 102 S C 2.228 176.929 174.600 0.169 0.000 1.030 102 S CA 1.200 59.498 58.200 0.164 0.000 0.999 102 S CB -0.349 62.906 63.200 0.091 0.000 0.844 102 S HN 0.509 nan 8.310 nan 0.000 0.459 103 A N 1.722 124.616 122.820 0.123 0.000 1.873 103 A HA -0.104 4.217 4.320 0.002 0.000 0.218 103 A C 2.022 179.736 177.584 0.217 0.000 1.193 103 A CA 1.406 53.512 52.037 0.115 0.000 0.629 103 A CB -0.827 18.207 19.000 0.057 0.000 0.826 103 A HN 0.378 nan 8.150 nan 0.000 0.447 104 L N -0.416 120.935 121.223 0.214 0.000 2.079 104 L HA -0.132 4.209 4.340 0.002 0.000 0.210 104 L C 2.513 179.569 176.870 0.310 0.000 1.081 104 L CA 2.197 57.181 54.840 0.240 0.000 0.752 104 L CB -1.088 41.097 42.059 0.211 0.000 0.896 104 L HN 0.563 nan 8.230 nan 0.000 0.433 105 R N -1.360 119.350 120.500 0.350 0.000 2.075 105 R HA -0.210 4.131 4.340 0.002 0.000 0.232 105 R C 2.410 178.803 176.300 0.155 0.000 1.126 105 R CA 1.314 57.528 56.100 0.189 0.000 0.963 105 R CB -0.461 29.850 30.300 0.018 0.000 0.858 105 R HN 0.243 nan 8.270 nan 0.000 0.435 106 F N 1.091 121.072 119.950 0.051 0.000 2.134 106 F HA -0.174 4.354 4.527 0.001 0.000 0.299 106 F C 2.038 177.859 175.800 0.034 0.000 1.097 106 F CA 1.983 60.002 58.000 0.030 0.000 1.264 106 F CB -0.260 38.759 39.000 0.032 0.000 1.001 106 F HN 0.135 nan 8.300 nan 0.000 0.479 107 T N -2.274 112.401 114.554 0.202 0.000 3.188 107 T HA 0.304 4.655 4.350 0.002 0.000 0.250 107 T C 1.351 176.077 174.700 0.044 0.000 1.077 107 T CA 0.358 62.512 62.100 0.090 0.000 0.967 107 T CB -0.587 68.381 68.868 0.167 0.000 1.006 107 T HN 0.699 nan 8.240 nan 0.000 0.552 108 G N 1.242 110.070 108.800 0.047 0.000 2.246 108 G HA2 -0.235 3.726 3.960 0.002 0.000 0.273 108 G HA3 -0.235 3.726 3.960 0.002 0.000 0.273 108 G C 0.108 175.059 174.900 0.086 0.000 1.055 108 G CA 0.339 45.467 45.100 0.046 0.000 0.851 108 G HN 0.622 nan 8.290 nan 0.000 0.500 109 E N -1.358 118.921 120.200 0.133 0.000 2.812 109 E HA 0.288 4.639 4.350 0.002 0.000 0.211 109 E C 0.298 176.988 176.600 0.149 0.000 0.986 109 E CA -0.833 55.638 56.400 0.118 0.000 1.119 109 E CB 0.408 30.159 29.700 0.086 0.000 1.046 109 E HN 0.429 nan 8.360 nan 0.000 0.474 110 F N 3.205 123.179 119.950 0.040 0.000 2.572 110 F HA 0.128 4.655 4.527 0.001 0.000 0.370 110 F C -1.776 174.046 175.800 0.037 0.000 1.103 110 F CA -2.082 55.943 58.000 0.043 0.000 1.286 110 F CB 0.556 39.579 39.000 0.038 0.000 1.105 110 F HN -0.045 nan 8.300 nan 0.000 0.583 111 P HA -0.086 nan 4.420 nan 0.000 0.264 111 P C 0.091 177.408 177.300 0.029 0.000 1.183 111 P CA 0.061 63.078 63.100 -0.137 0.000 0.763 111 P CB 0.685 32.242 31.700 -0.238 0.000 0.807 112 K N 2.554 122.981 120.400 0.045 0.000 2.097 112 K HA -0.116 4.205 4.320 0.002 0.000 0.206 112 K C 0.492 177.104 176.600 0.021 0.000 1.049 112 K CA 1.317 57.636 56.287 0.053 0.000 0.933 112 K CB 0.123 32.634 32.500 0.017 0.000 0.717 112 K HN 0.346 nan 8.250 nan 0.000 0.442 113 K N 0.574 120.954 120.400 -0.033 0.000 2.443 113 K HA 0.277 4.598 4.320 0.002 0.000 0.252 113 K C -1.980 174.621 176.600 0.001 0.000 0.933 113 K CA -0.779 55.435 56.287 -0.121 0.000 0.792 113 K CB 1.408 33.647 32.500 -0.436 0.000 1.185 113 K HN -0.027 nan 8.250 nan 0.000 0.425 114 L N 2.579 123.822 121.223 0.033 0.000 2.385 114 L HA 0.570 4.911 4.340 0.002 0.000 0.273 114 L C -1.462 175.477 176.870 0.114 0.000 0.990 114 L CA 0.130 55.020 54.840 0.082 0.000 0.821 114 L CB 2.213 44.267 42.059 -0.009 0.000 1.279 114 L HN 0.626 nan 8.230 nan 0.000 0.412 115 T N 5.690 120.334 114.554 0.151 0.000 2.879 115 T HA 0.540 4.891 4.350 0.002 0.000 0.290 115 T C -1.141 173.575 174.700 0.026 0.000 0.993 115 T CA -0.281 61.882 62.100 0.105 0.000 0.975 115 T CB 1.333 70.313 68.868 0.186 0.000 0.981 115 T HN 0.540 nan 8.240 nan 0.000 0.439 116 L N 4.907 126.124 121.223 -0.010 0.000 2.296 116 L HA 0.818 5.159 4.340 0.002 0.000 0.286 116 L C -0.514 176.357 176.870 0.001 0.000 1.023 116 L CA -0.723 54.109 54.840 -0.014 0.000 0.812 116 L CB 1.316 43.320 42.059 -0.091 0.000 1.223 116 L HN 0.490 nan 8.230 nan 0.000 0.421 117 V N 4.778 124.702 119.914 0.016 0.000 2.334 117 V HA 0.956 5.077 4.120 0.002 0.000 0.281 117 V C -0.046 176.068 176.094 0.032 0.000 1.016 117 V CA 0.409 62.718 62.300 0.015 0.000 0.832 117 V CB 0.715 32.540 31.823 0.004 0.000 0.999 117 V HN 0.963 nan 8.190 nan 0.000 0.439 118 G N 4.244 113.062 108.800 0.031 0.000 2.482 118 G HA2 0.686 4.647 3.960 0.002 0.000 0.317 118 G HA3 0.686 4.647 3.960 0.002 0.000 0.317 118 G C -1.094 173.829 174.900 0.037 0.000 1.241 118 G CA -0.323 44.805 45.100 0.047 0.000 0.967 118 G HN 1.728 nan 8.290 nan 0.000 0.482 119 V N 2.617 122.557 119.914 0.044 0.000 2.709 119 V HA 0.734 4.855 4.120 0.002 0.000 0.308 119 V C -0.467 175.651 176.094 0.039 0.000 1.062 119 V CA -1.142 61.179 62.300 0.035 0.000 0.901 119 V CB 1.462 33.302 31.823 0.029 0.000 1.003 119 V HN 1.007 nan 8.190 nan 0.000 0.425 120 I N 8.391 128.981 120.570 0.033 0.000 2.416 120 I HA 0.622 4.793 4.170 0.002 0.000 0.288 120 I C -2.238 173.898 176.117 0.031 0.000 1.051 120 I CA -1.448 59.872 61.300 0.033 0.000 1.375 120 I CB 1.263 39.280 38.000 0.028 0.000 1.407 120 I HN 0.602 nan 8.210 nan 0.000 0.516 121 P HA 0.089 nan 4.420 nan 0.000 0.274 121 P C -0.371 176.945 177.300 0.027 0.000 1.237 121 P CA -0.073 63.047 63.100 0.033 0.000 0.793 121 P CB 1.130 32.853 31.700 0.037 0.000 0.977 122 E N 0.456 120.672 120.200 0.026 0.000 2.132 122 E HA 0.031 4.382 4.350 0.002 0.000 0.193 122 E C 0.126 176.738 176.600 0.020 0.000 0.951 122 E CA 0.189 56.601 56.400 0.021 0.000 0.843 122 E CB 0.330 30.041 29.700 0.019 0.000 0.807 122 E HN 0.404 nan 8.360 nan 0.000 0.467 123 S N -0.299 115.416 115.700 0.025 0.000 2.536 123 S HA 0.411 4.882 4.470 0.002 0.000 0.287 123 S C -0.583 174.038 174.600 0.035 0.000 1.101 123 S CA -0.818 57.397 58.200 0.024 0.000 0.950 123 S CB 1.391 64.602 63.200 0.017 0.000 1.056 123 S HN 0.188 nan 8.310 nan 0.000 0.481 124 L N 3.320 124.562 121.223 0.031 0.000 3.066 124 L HA 0.460 4.801 4.340 0.002 0.000 0.265 124 L C 0.544 177.436 176.870 0.036 0.000 1.232 124 L CA 0.162 55.024 54.840 0.035 0.000 1.031 124 L CB -0.280 41.799 42.059 0.032 0.000 1.379 124 L HN 0.690 nan 8.230 nan 0.000 0.563 125 E N 1.357 121.579 120.200 0.038 0.000 2.404 125 E HA 0.137 4.488 4.350 0.002 0.000 0.261 125 E C -2.095 174.546 176.600 0.068 0.000 1.074 125 E CA -1.818 54.605 56.400 0.038 0.000 0.917 125 E CB 0.206 29.916 29.700 0.016 0.000 0.965 125 E HN -0.004 nan 8.360 nan 0.000 0.433 126 P HA 0.053 nan 4.420 nan 0.000 0.264 126 P C -0.664 176.723 177.300 0.145 0.000 1.236 126 P CA 0.839 63.981 63.100 0.070 0.000 0.811 126 P CB -0.016 31.711 31.700 0.044 0.000 0.840 127 H N 2.331 121.398 119.070 -0.005 0.000 3.016 127 H HA 0.299 4.856 4.556 0.002 0.000 0.289 127 H C -1.610 173.715 175.328 -0.006 0.000 1.224 127 H CA -0.584 55.462 56.048 -0.004 0.000 1.485 127 H CB 0.254 30.014 29.762 -0.002 0.000 1.999 127 H HN 0.121 nan 8.280 nan 0.000 0.511 128 I N 4.310 124.552 120.570 -0.547 0.000 2.304 128 I HA 0.618 4.789 4.170 0.002 0.000 0.291 128 I C 0.421 176.154 176.117 -0.640 0.000 1.018 128 I CA 0.553 61.599 61.300 -0.423 0.000 1.260 128 I CB 1.023 38.880 38.000 -0.238 0.000 1.390 128 I HN 0.887 nan 8.210 nan 0.000 0.475 129 G N 6.191 114.795 108.800 -0.327 0.000 2.326 129 G HA2 0.112 4.073 3.960 0.002 0.000 0.299 129 G HA3 0.112 4.073 3.960 0.002 0.000 0.299 129 G C -1.157 173.758 174.900 0.024 0.000 1.643 129 G CA -1.063 43.944 45.100 -0.154 0.000 0.916 129 G HN 0.397 nan 8.290 nan 0.000 0.700 130 L N 1.054 122.296 121.223 0.032 0.000 2.439 130 L HA 0.610 4.951 4.340 0.002 0.000 0.261 130 L C 1.467 178.380 176.870 0.072 0.000 1.153 130 L CA -0.627 54.244 54.840 0.051 0.000 0.808 130 L CB 1.299 43.375 42.059 0.029 0.000 1.126 130 L HN 0.594 nan 8.230 nan 0.000 0.460 131 T N 0.969 115.560 114.554 0.061 0.000 2.860 131 T HA 0.133 4.484 4.350 0.002 0.000 0.299 131 T C -1.636 173.085 174.700 0.035 0.000 1.045 131 T CA -1.279 60.849 62.100 0.048 0.000 1.071 131 T CB 1.252 70.142 68.868 0.037 0.000 0.985 131 T HN 0.387 nan 8.240 nan 0.000 0.537 132 P HA -0.078 nan 4.420 nan 0.000 0.216 132 P C 1.581 178.893 177.300 0.019 0.000 1.150 132 P CA 1.125 64.239 63.100 0.022 0.000 0.837 132 P CB -0.067 31.644 31.700 0.018 0.000 0.786 133 T N -2.872 111.693 114.554 0.019 0.000 2.951 133 T HA -0.037 4.314 4.350 0.002 0.000 0.268 133 T C 1.642 176.354 174.700 0.019 0.000 1.073 133 T CA 0.986 63.096 62.100 0.017 0.000 1.134 133 T CB -0.948 67.928 68.868 0.015 0.000 0.884 133 T HN -0.133 nan 8.240 nan 0.000 0.479 134 V N 0.845 120.773 119.914 0.022 0.000 2.878 134 V HA 0.133 4.254 4.120 0.002 0.000 0.250 134 V C 2.526 178.633 176.094 0.022 0.000 1.075 134 V CA 1.472 63.786 62.300 0.023 0.000 1.096 134 V CB -0.200 31.639 31.823 0.027 0.000 0.724 134 V HN 0.579 nan 8.190 nan 0.000 0.467 135 E N 0.985 121.198 120.200 0.022 0.000 2.150 135 E HA -0.168 4.183 4.350 0.002 0.000 0.193 135 E C 2.132 178.743 176.600 0.018 0.000 0.985 135 E CA 1.202 57.614 56.400 0.020 0.000 0.814 135 E CB -0.157 29.555 29.700 0.020 0.000 0.752 135 E HN 0.563 nan 8.360 nan 0.000 0.466 136 A N 0.475 123.306 122.820 0.018 0.000 2.067 136 A HA -0.095 4.226 4.320 0.002 0.000 0.219 136 A C 1.860 179.454 177.584 0.017 0.000 1.158 136 A CA 0.893 52.940 52.037 0.016 0.000 0.661 136 A CB -0.164 18.845 19.000 0.015 0.000 0.801 136 A HN 0.267 nan 8.150 nan 0.000 0.452 137 M N -0.526 119.085 119.600 0.018 0.000 2.561 137 M HA 0.233 4.714 4.480 0.002 0.000 0.238 137 M C 1.538 177.850 176.300 0.019 0.000 1.131 137 M CA 0.211 55.521 55.300 0.018 0.000 1.046 137 M CB -0.976 31.635 32.600 0.018 0.000 1.532 137 M HN 0.405 nan 8.290 nan 0.000 0.497 138 I N 0.055 120.637 120.570 0.020 0.000 2.179 138 I HA -0.270 3.901 4.170 0.002 0.000 0.242 138 I C 2.370 178.503 176.117 0.026 0.000 1.088 138 I CA 1.207 62.520 61.300 0.022 0.000 1.357 138 I CB -0.189 37.825 38.000 0.023 0.000 1.051 138 I HN 0.205 nan 8.210 nan 0.000 0.409 139 E N 0.821 121.039 120.200 0.029 0.000 2.051 139 E HA -0.151 4.200 4.350 0.002 0.000 0.192 139 E C -0.558 176.058 176.600 0.027 0.000 0.991 139 E CA 1.573 57.995 56.400 0.036 0.000 0.799 139 E CB -1.213 28.507 29.700 0.033 0.000 0.748 139 E HN 0.300 nan 8.360 nan 0.000 0.449 140 P HA -0.156 nan 4.420 nan 0.000 0.215 140 P C 0.915 178.219 177.300 0.007 0.000 1.153 140 P CA 2.131 65.239 63.100 0.013 0.000 0.853 140 P CB -0.139 31.569 31.700 0.012 0.000 0.788 141 A N -0.741 122.084 122.820 0.009 0.000 1.930 141 A HA -0.148 4.173 4.320 0.002 0.000 0.217 141 A C 2.147 179.725 177.584 -0.009 0.000 1.175 141 A CA 1.271 53.310 52.037 0.003 0.000 0.627 141 A CB -1.611 17.395 19.000 0.010 0.000 0.815 141 A HN 0.125 nan 8.150 nan 0.000 0.443 142 L N 0.452 121.672 121.223 -0.004 0.000 2.093 142 L HA -0.132 4.209 4.340 0.002 0.000 0.208 142 L C 2.212 179.045 176.870 -0.062 0.000 1.085 142 L CA 2.134 56.960 54.840 -0.023 0.000 0.755 142 L CB -0.704 41.371 42.059 0.027 0.000 0.904 142 L HN 0.512 nan 8.230 nan 0.000 0.435 143 E N -1.145 119.034 120.200 -0.034 0.000 2.153 143 E HA -0.238 4.113 4.350 0.002 0.000 0.194 143 E C 2.022 178.592 176.600 -0.050 0.000 0.988 143 E CA 0.951 57.323 56.400 -0.047 0.000 0.811 143 E CB -0.126 29.566 29.700 -0.013 0.000 0.746 143 E HN 0.578 nan 8.360 nan 0.000 0.466 144 Q N 0.382 120.162 119.800 -0.034 0.000 2.119 144 Q HA -0.103 4.238 4.340 0.002 0.000 0.201 144 Q C 2.561 178.533 176.000 -0.046 0.000 0.972 144 Q CA 1.266 57.052 55.803 -0.028 0.000 0.847 144 Q CB -0.430 28.299 28.738 -0.014 0.000 0.903 144 Q HN 0.363 nan 8.270 nan 0.000 0.433 145 V N -1.025 118.850 119.914 -0.065 0.000 2.548 145 V HA -0.154 3.967 4.120 0.002 0.000 0.249 145 V C 2.006 178.029 176.094 -0.118 0.000 1.055 145 V CA 0.984 63.230 62.300 -0.090 0.000 1.065 145 V CB -0.427 31.340 31.823 -0.093 0.000 0.681 145 V HN 0.120 nan 8.190 nan 0.000 0.462 146 L N 1.235 122.368 121.223 -0.150 0.000 2.083 146 L HA 0.054 4.395 4.340 0.002 0.000 0.209 146 L C 2.877 179.687 176.870 -0.099 0.000 1.083 146 L CA 2.302 57.035 54.840 -0.178 0.000 0.752 146 L CB -1.611 40.299 42.059 -0.249 0.000 0.899 146 L HN 0.454 nan 8.230 nan 0.000 0.433 147 A N -1.006 121.776 122.820 -0.064 0.000 1.930 147 A HA -0.099 4.222 4.320 0.002 0.000 0.217 147 A C 2.467 180.053 177.584 0.004 0.000 1.175 147 A CA 1.618 53.641 52.037 -0.024 0.000 0.627 147 A CB -0.767 18.226 19.000 -0.012 0.000 0.815 147 A HN 0.394 nan 8.150 nan 0.000 0.443 148 A N -0.708 122.114 122.820 0.004 0.000 1.930 148 A HA 0.026 4.347 4.320 0.002 0.000 0.217 148 A C 2.011 179.640 177.584 0.076 0.000 1.175 148 A CA 1.569 53.650 52.037 0.074 0.000 0.627 148 A CB -0.490 18.527 19.000 0.028 0.000 0.815 148 A HN 0.384 nan 8.150 nan 0.000 0.443 149 L N -0.058 121.147 121.223 -0.030 0.000 2.012 149 L HA -0.138 4.203 4.340 0.002 0.000 0.210 149 L C 2.535 179.429 176.870 0.039 0.000 1.073 149 L CA 2.215 57.043 54.840 -0.020 0.000 0.748 149 L CB -1.042 40.968 42.059 -0.081 0.000 0.891 149 L HN 0.533 nan 8.230 nan 0.000 0.431 150 R N -0.230 120.279 120.500 0.015 0.000 2.105 150 R HA -0.230 4.111 4.340 0.002 0.000 0.239 150 R C 2.175 178.502 176.300 0.046 0.000 1.135 150 R CA 1.738 57.853 56.100 0.024 0.000 0.967 150 R CB -0.217 30.084 30.300 0.002 0.000 0.861 150 R HN 0.504 nan 8.270 nan 0.000 0.442 151 E N -0.355 119.881 120.200 0.061 0.000 2.267 151 E HA -0.121 4.230 4.350 0.002 0.000 0.197 151 E C 0.669 177.311 176.600 0.071 0.000 0.998 151 E CA 1.329 57.766 56.400 0.061 0.000 0.830 151 E CB 0.091 29.835 29.700 0.073 0.000 0.751 151 E HN 0.224 nan 8.360 nan 0.000 0.491 152 S N -1.129 114.643 115.700 0.121 0.000 2.557 152 S HA 0.255 4.726 4.470 0.002 0.000 0.223 152 S C 0.781 175.443 174.600 0.102 0.000 0.969 152 S CA 0.388 58.661 58.200 0.121 0.000 0.927 152 S CB 1.108 64.444 63.200 0.227 0.000 0.806 152 S HN 0.554 nan 8.310 nan 0.000 0.489 153 G N 1.391 110.242 108.800 0.084 0.000 2.141 153 G HA2 -0.218 3.743 3.960 0.002 0.000 0.231 153 G HA3 -0.218 3.743 3.960 0.002 0.000 0.231 153 G C 0.086 175.047 174.900 0.102 0.000 0.984 153 G CA 0.129 45.276 45.100 0.078 0.000 0.660 153 G HN 0.897 nan 8.290 nan 0.000 0.525 154 V N -0.995 118.977 119.914 0.098 0.000 2.472 154 V HA 0.886 5.007 4.120 0.002 0.000 0.290 154 V C -0.222 175.884 176.094 0.019 0.000 1.037 154 V CA -0.645 61.699 62.300 0.073 0.000 0.908 154 V CB 1.911 33.761 31.823 0.044 0.000 0.985 154 V HN 0.356 nan 8.190 nan 0.000 0.454 155 E N 4.465 124.673 120.200 0.014 0.000 2.183 155 E HA 0.767 5.118 4.350 0.002 0.000 0.271 155 E C -0.350 176.246 176.600 -0.007 0.000 0.919 155 E CA -0.198 56.204 56.400 0.003 0.000 0.781 155 E CB 1.852 31.563 29.700 0.018 0.000 1.140 155 E HN 1.214 nan 8.360 nan 0.000 0.402 156 A N 4.119 126.929 122.820 -0.017 0.000 2.305 156 A HA 0.648 4.969 4.320 0.002 0.000 0.322 156 A C -0.903 176.760 177.584 0.132 0.000 1.187 156 A CA -0.576 51.468 52.037 0.011 0.000 0.825 156 A CB 0.425 19.339 19.000 -0.144 0.000 1.164 156 A HN 0.593 nan 8.150 nan 0.000 0.498 157 I N 3.282 123.958 120.570 0.177 0.000 2.404 157 I HA 0.396 4.567 4.170 0.002 0.000 0.293 157 I C -2.205 174.014 176.117 0.170 0.000 0.992 157 I CA -2.090 59.303 61.300 0.155 0.000 1.149 157 I CB 2.015 40.054 38.000 0.065 0.000 1.315 157 I HN 0.381 nan 8.210 nan 0.000 0.446 158 P HA 0.140 nan 4.420 nan 0.000 0.268 158 P C 0.386 177.590 177.300 -0.161 0.000 1.205 158 P CA -0.237 62.725 63.100 -0.229 0.000 0.771 158 P CB 0.678 32.283 31.700 -0.159 0.000 0.858 159 R N 1.483 121.850 120.500 -0.222 0.000 2.237 159 R HA -0.064 4.277 4.340 0.002 0.000 0.219 159 R C 1.887 178.128 176.300 -0.099 0.000 1.080 159 R CA 1.514 57.537 56.100 -0.128 0.000 0.995 159 R CB -0.402 29.823 30.300 -0.126 0.000 0.875 159 R HN 0.613 nan 8.270 nan 0.000 0.462 160 S N 0.254 115.886 115.700 -0.113 0.000 2.453 160 S HA -0.072 4.399 4.470 0.002 0.000 0.231 160 S C 0.613 175.183 174.600 -0.050 0.000 1.005 160 S CA 0.776 58.930 58.200 -0.076 0.000 0.949 160 S CB 0.107 63.258 63.200 -0.081 0.000 0.774 160 S HN 0.089 nan 8.310 nan 0.000 0.510 161 D N 1.646 122.019 120.400 -0.045 0.000 3.060 161 D HA 0.499 5.140 4.640 0.002 0.000 0.245 161 D C -0.135 176.154 176.300 -0.019 0.000 1.274 161 D CA 0.101 54.087 54.000 -0.023 0.000 0.864 161 D CB 0.327 41.121 40.800 -0.010 0.000 1.073 161 D HN 0.267 nan 8.370 nan 0.000 0.473 162 S N 0.000 115.685 115.700 -0.024 0.000 2.498 162 S HA 0.000 4.471 4.470 0.002 0.000 0.327 162 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 162 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517