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 2x77_1_A DATA FIRST_RESID 4 DATA SEQUENCE WLASLKQTLG LLPADRKIRV LMLGLDNAGK TSILYRLHLG DVVTTVPTVG DATA SEQUENCE VNLETLQYKN ISFEVWDLGG QTGVRPYWRC YFSDTDAVIY VVDSTDRDRM DATA SEQUENCE GVAKHELYAL LDEDELRKSL LLIFANKQDL PDAASEAEIA EQLGVSSIMN DATA SEQUENCE RTWTIVKSSS KTGDGLVEGM DWLVERLREQ G 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.537 176.519 0.031 0.000 1.175 4 W CA 0.000 57.365 57.345 0.034 0.000 1.226 4 W CB 0.000 29.487 29.460 0.045 0.000 1.126 5 L N 3.343 124.405 121.223 -0.268 0.000 1.941 5 L HA -0.134 4.204 4.340 -0.003 0.000 0.224 5 L C 1.721 178.603 176.870 0.020 0.000 1.081 5 L CA 2.645 57.398 54.840 -0.144 0.000 0.784 5 L CB -2.091 39.818 42.059 -0.251 0.000 0.894 5 L HN 0.481 nan 8.230 nan 0.000 0.436 6 A N -0.250 122.617 122.820 0.078 0.000 2.366 6 A HA 0.317 4.635 4.320 -0.003 0.000 0.249 6 A C 0.747 178.435 177.584 0.173 0.000 1.084 6 A CA 0.278 52.393 52.037 0.130 0.000 0.794 6 A CB 0.133 19.222 19.000 0.148 0.000 1.034 6 A HN 0.515 nan 8.150 nan 0.000 0.491 7 S N 0.411 116.183 115.700 0.121 0.000 2.624 7 S HA 0.281 4.749 4.470 -0.003 0.000 0.263 7 S C 1.013 175.682 174.600 0.114 0.000 1.287 7 S CA -0.001 58.263 58.200 0.107 0.000 0.990 7 S CB 0.521 63.766 63.200 0.076 0.000 0.950 7 S HN 0.963 nan 8.310 nan 0.000 0.561 8 L N 1.154 122.425 121.223 0.080 0.000 1.994 8 L HA 0.065 4.403 4.340 -0.003 0.000 0.208 8 L C 2.487 179.391 176.870 0.057 0.000 1.071 8 L CA 1.955 56.831 54.840 0.060 0.000 0.745 8 L CB -1.034 41.029 42.059 0.006 0.000 0.892 8 L HN 0.854 nan 8.230 nan 0.000 0.431 9 K N -0.774 119.642 120.400 0.027 0.000 2.074 9 K HA -0.268 4.050 4.320 -0.003 0.000 0.209 9 K C 2.226 178.900 176.600 0.122 0.000 1.048 9 K CA 1.949 58.273 56.287 0.062 0.000 0.926 9 K CB -0.258 32.279 32.500 0.063 0.000 0.713 9 K HN 0.492 nan 8.250 nan 0.000 0.444 10 Q N -0.355 119.507 119.800 0.105 0.000 2.046 10 Q HA -0.156 4.182 4.340 -0.003 0.000 0.200 10 Q C 1.668 177.739 176.000 0.118 0.000 0.975 10 Q CA 2.085 57.951 55.803 0.104 0.000 0.836 10 Q CB -0.022 28.771 28.738 0.092 0.000 0.896 10 Q HN 0.302 nan 8.270 nan 0.000 0.428 11 T N 1.690 116.326 114.554 0.136 0.000 2.635 11 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 11 T C 1.795 176.580 174.700 0.142 0.000 1.040 11 T CA 1.561 63.752 62.100 0.152 0.000 1.156 11 T CB -0.315 68.658 68.868 0.175 0.000 0.863 11 T HN 0.262 nan 8.240 nan 0.000 0.430 12 L N 0.606 121.924 121.223 0.158 0.000 2.141 12 L HA 0.028 4.366 4.340 -0.003 0.000 0.209 12 L C 3.057 180.033 176.870 0.176 0.000 1.094 12 L CA 1.162 56.117 54.840 0.192 0.000 0.763 12 L CB -1.087 41.133 42.059 0.268 0.000 0.908 12 L HN 0.385 nan 8.230 nan 0.000 0.437 13 G N 0.461 109.362 108.800 0.169 0.000 2.450 13 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.220 13 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.220 13 G C 1.569 176.516 174.900 0.078 0.000 1.130 13 G CA 0.386 45.557 45.100 0.117 0.000 0.760 13 G HN 0.284 nan 8.290 nan 0.000 0.557 14 L N -0.320 120.951 121.223 0.079 0.000 2.447 14 L HA 0.046 4.384 4.340 -0.003 0.000 0.225 14 L C 0.887 177.781 176.870 0.040 0.000 1.148 14 L CA -0.366 54.508 54.840 0.056 0.000 0.808 14 L CB -0.489 41.608 42.059 0.062 0.000 0.928 14 L HN 0.137 nan 8.230 nan 0.000 0.448 15 L N 1.610 122.860 121.223 0.046 0.000 2.397 15 L HA 0.243 4.581 4.340 -0.003 0.000 0.271 15 L C -1.787 175.090 176.870 0.011 0.000 1.148 15 L CA -2.119 52.736 54.840 0.025 0.000 0.825 15 L CB 0.156 42.235 42.059 0.033 0.000 1.117 15 L HN -0.178 nan 8.230 nan 0.000 0.456 16 P HA 0.038 nan 4.420 nan 0.000 0.264 16 P C 0.109 177.403 177.300 -0.010 0.000 1.229 16 P CA -0.020 63.076 63.100 -0.007 0.000 0.780 16 P CB 0.483 32.176 31.700 -0.012 0.000 0.808 17 A N 4.642 127.456 122.820 -0.010 0.000 1.978 17 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 17 A C 1.508 179.079 177.584 -0.022 0.000 1.170 17 A CA 1.858 53.884 52.037 -0.019 0.000 0.636 17 A CB -0.800 18.188 19.000 -0.020 0.000 0.810 17 A HN 0.575 nan 8.150 nan 0.000 0.448 18 D N -1.150 119.240 120.400 -0.017 0.000 2.325 18 D HA 0.029 4.667 4.640 -0.003 0.000 0.234 18 D C 0.568 176.859 176.300 -0.016 0.000 1.122 18 D CA -0.100 53.890 54.000 -0.016 0.000 0.850 18 D CB -0.351 40.441 40.800 -0.013 0.000 0.921 18 D HN 0.441 nan 8.370 nan 0.000 0.513 19 R N 1.513 122.002 120.500 -0.018 0.000 2.371 19 R HA 0.165 4.503 4.340 -0.003 0.000 0.312 19 R C -0.218 176.068 176.300 -0.023 0.000 0.980 19 R CA -0.832 55.257 56.100 -0.019 0.000 0.867 19 R CB 0.851 31.139 30.300 -0.020 0.000 1.163 19 R HN -0.082 nan 8.270 nan 0.000 0.492 20 K N 5.775 126.162 120.400 -0.022 0.000 2.383 20 K HA 0.153 4.471 4.320 -0.003 0.000 0.286 20 K C -0.571 176.010 176.600 -0.032 0.000 1.051 20 K CA -0.263 56.009 56.287 -0.025 0.000 0.974 20 K CB 0.693 33.183 32.500 -0.016 0.000 0.968 20 K HN 0.376 nan 8.250 nan 0.000 0.475 21 I N 3.845 124.386 120.570 -0.049 0.000 2.354 21 I HA 0.262 4.430 4.170 -0.003 0.000 0.292 21 I C -0.001 176.056 176.117 -0.099 0.000 0.989 21 I CA -0.667 60.589 61.300 -0.074 0.000 1.188 21 I CB 1.278 39.222 38.000 -0.093 0.000 1.342 21 I HN 0.758 nan 8.210 nan 0.000 0.457 22 R N 5.913 126.369 120.500 -0.074 0.000 2.246 22 R HA 0.638 4.976 4.340 -0.003 0.000 0.332 22 R C -1.535 174.715 176.300 -0.084 0.000 0.974 22 R CA -0.348 55.718 56.100 -0.057 0.000 0.837 22 R CB 1.116 31.421 30.300 0.008 0.000 1.145 22 R HN 0.464 nan 8.270 nan 0.000 0.467 23 V N 6.260 126.084 119.914 -0.149 0.000 2.513 23 V HA 0.417 4.535 4.120 -0.003 0.000 0.299 23 V C -0.146 175.951 176.094 0.004 0.000 1.035 23 V CA -0.891 61.337 62.300 -0.120 0.000 0.889 23 V CB 1.819 33.466 31.823 -0.293 0.000 0.988 23 V HN 0.658 nan 8.190 nan 0.000 0.440 24 L N 4.814 126.045 121.223 0.013 0.000 2.305 24 L HA 0.631 4.969 4.340 -0.003 0.000 0.284 24 L C -0.388 176.458 176.870 -0.040 0.000 1.013 24 L CA -0.272 54.558 54.840 -0.016 0.000 0.819 24 L CB 1.590 43.603 42.059 -0.077 0.000 1.227 24 L HN 0.630 nan 8.230 nan 0.000 0.417 25 M N 5.615 125.196 119.600 -0.032 0.000 2.072 25 M HA 0.582 5.060 4.480 -0.003 0.000 0.331 25 M C -1.591 174.605 176.300 -0.173 0.000 1.004 25 M CA -0.203 55.084 55.300 -0.023 0.000 0.952 25 M CB 0.857 33.523 32.600 0.110 0.000 1.511 25 M HN 0.534 nan 8.290 nan 0.000 0.422 26 L N 3.525 124.605 121.223 -0.237 0.000 2.341 26 L HA 1.045 5.383 4.340 -0.003 0.000 0.254 26 L C 0.051 176.642 176.870 -0.466 0.000 1.040 26 L CA -0.970 53.650 54.840 -0.368 0.000 0.837 26 L CB 2.542 44.366 42.059 -0.392 0.000 1.425 26 L HN 0.859 nan 8.230 nan 0.000 0.414 27 G N 0.033 108.562 108.800 -0.451 0.000 2.362 27 G HA2 0.170 4.128 3.960 -0.003 0.000 0.288 27 G HA3 0.170 4.128 3.960 -0.003 0.000 0.288 27 G C -1.660 173.102 174.900 -0.230 0.000 1.305 27 G CA -1.106 43.618 45.100 -0.627 0.000 0.910 27 G HN 0.403 nan 8.290 nan 0.000 0.518 28 L N 1.070 122.198 121.223 -0.158 0.000 2.452 28 L HA 0.318 4.656 4.340 -0.003 0.000 0.267 28 L C 0.937 177.789 176.870 -0.030 0.000 1.188 28 L CA -0.250 54.570 54.840 -0.032 0.000 0.821 28 L CB 0.324 42.383 42.059 0.001 0.000 1.102 28 L HN 0.885 nan 8.230 nan 0.000 0.470 29 D N 0.433 120.842 120.400 0.015 0.000 2.474 29 D HA -0.112 4.526 4.640 -0.003 0.000 0.232 29 D C 0.602 176.901 176.300 -0.001 0.000 1.177 29 D CA -0.063 53.948 54.000 0.018 0.000 0.876 29 D CB 0.144 40.966 40.800 0.037 0.000 1.208 29 D HN 0.669 nan 8.370 nan 0.000 0.464 30 N N 0.106 118.804 118.700 -0.004 0.000 2.850 30 N HA -0.261 4.477 4.740 -0.003 0.000 0.249 30 N C 0.687 176.182 175.510 -0.026 0.000 1.060 30 N CA 1.219 54.262 53.050 -0.012 0.000 0.825 30 N CB -1.239 37.244 38.487 -0.006 0.000 1.132 30 N HN 0.595 nan 8.380 nan 0.000 0.564 31 A N -0.333 122.462 122.820 -0.041 0.000 2.072 31 A HA 0.548 4.866 4.320 -0.003 0.000 0.216 31 A C 1.744 179.296 177.584 -0.053 0.000 1.156 31 A CA 1.511 53.513 52.037 -0.058 0.000 0.701 31 A CB -0.169 18.767 19.000 -0.106 0.000 0.816 31 A HN 1.511 nan 8.150 nan 0.000 0.458 32 G N -0.853 107.921 108.800 -0.044 0.000 2.147 32 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.128 32 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.128 32 G C 0.672 175.553 174.900 -0.032 0.000 1.026 32 G CA 0.405 45.480 45.100 -0.042 0.000 0.693 32 G HN 0.399 nan 8.290 nan 0.000 0.499 33 K N -0.171 120.216 120.400 -0.021 0.000 1.985 33 K HA -0.039 4.279 4.320 -0.003 0.000 0.210 33 K C 2.595 179.212 176.600 0.027 0.000 1.047 33 K CA 1.886 58.169 56.287 -0.007 0.000 0.932 33 K CB -0.396 32.092 32.500 -0.020 0.000 0.716 33 K HN 0.239 nan 8.250 nan 0.000 0.439 34 T N 1.201 115.793 114.554 0.063 0.000 2.653 34 T HA -0.171 4.177 4.350 -0.003 0.000 0.268 34 T C 2.109 176.932 174.700 0.204 0.000 1.035 34 T CA 1.887 64.072 62.100 0.141 0.000 1.154 34 T CB -0.306 68.650 68.868 0.146 0.000 0.862 34 T HN 0.167 nan 8.240 nan 0.000 0.441 35 S N 0.802 116.560 115.700 0.096 0.000 2.399 35 S HA 0.025 4.493 4.470 -0.003 0.000 0.231 35 S C 2.020 176.653 174.600 0.055 0.000 1.022 35 S CA 0.746 58.988 58.200 0.070 0.000 0.983 35 S CB -0.400 62.788 63.200 -0.020 0.000 0.803 35 S HN 0.437 nan 8.310 nan 0.000 0.480 36 I N 1.320 121.884 120.570 -0.010 0.000 2.226 36 I HA -0.178 3.990 4.170 -0.003 0.000 0.245 36 I C 1.968 178.033 176.117 -0.087 0.000 1.100 36 I CA 1.087 62.340 61.300 -0.078 0.000 1.374 36 I CB -0.372 37.562 38.000 -0.111 0.000 1.057 36 I HN 0.251 nan 8.210 nan 0.000 0.413 37 L N -0.746 120.438 121.223 -0.065 0.000 2.131 37 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 37 L C 2.413 179.177 176.870 -0.177 0.000 1.092 37 L CA 1.579 56.316 54.840 -0.171 0.000 0.759 37 L CB -0.592 41.371 42.059 -0.159 0.000 0.903 37 L HN 0.235 nan 8.230 nan 0.000 0.435 38 Y N -0.922 119.335 120.300 -0.071 0.000 2.314 38 Y HA -0.116 4.432 4.550 -0.003 0.000 0.294 38 Y C 2.736 178.615 175.900 -0.035 0.000 1.119 38 Y CA 0.654 58.732 58.100 -0.036 0.000 1.179 38 Y CB -0.068 38.379 38.460 -0.022 0.000 1.025 38 Y HN -0.030 nan 8.280 nan 0.000 0.541 39 R N 0.845 121.402 120.500 0.095 0.000 2.193 39 R HA -0.083 4.255 4.340 -0.003 0.000 0.229 39 R C 1.556 177.844 176.300 -0.019 0.000 1.110 39 R CA 1.039 57.149 56.100 0.016 0.000 0.988 39 R CB -0.691 29.587 30.300 -0.038 0.000 0.871 39 R HN 0.361 nan 8.270 nan 0.000 0.458 40 L N -0.853 120.327 121.223 -0.071 0.000 2.456 40 L HA -0.053 4.285 4.340 -0.003 0.000 0.224 40 L C 0.402 177.236 176.870 -0.060 0.000 1.148 40 L CA 0.517 55.288 54.840 -0.115 0.000 0.825 40 L CB -0.675 41.234 42.059 -0.250 0.000 0.937 40 L HN 0.413 nan 8.230 nan 0.000 0.450 41 H N -0.111 118.894 119.070 -0.108 0.000 2.284 41 H HA -0.210 4.344 4.556 -0.003 0.000 0.322 41 H C 0.445 175.689 175.328 -0.139 0.000 0.973 41 H CA 0.226 56.221 56.048 -0.088 0.000 1.076 41 H CB -0.723 29.009 29.762 -0.050 0.000 1.596 41 H HN 0.095 nan 8.280 nan 0.000 0.361 42 L N 0.455 121.481 121.223 -0.328 0.000 2.766 42 L HA 0.453 4.791 4.340 -0.003 0.000 0.242 42 L C 1.611 178.341 176.870 -0.233 0.000 1.136 42 L CA 1.273 55.882 54.840 -0.385 0.000 0.933 42 L CB 0.478 42.324 42.059 -0.355 0.000 1.241 42 L HN 0.871 nan 8.230 nan 0.000 0.522 43 G N -1.251 107.401 108.800 -0.246 0.000 2.306 43 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.262 43 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.262 43 G C -1.467 173.361 174.900 -0.120 0.000 1.263 43 G CA -0.830 44.188 45.100 -0.137 0.000 1.088 43 G HN -0.080 nan 8.290 nan 0.000 0.489 44 D N 0.364 120.722 120.400 -0.069 0.000 2.425 44 D HA 0.399 5.037 4.640 -0.003 0.000 0.247 44 D C 0.651 176.883 176.300 -0.114 0.000 1.147 44 D CA 0.100 54.053 54.000 -0.078 0.000 0.879 44 D CB 1.554 42.339 40.800 -0.025 0.000 1.179 44 D HN 0.415 nan 8.370 nan 0.000 0.456 45 V N 3.276 123.067 119.914 -0.204 0.000 2.408 45 V HA 0.125 4.243 4.120 -0.003 0.000 0.267 45 V C 0.386 176.443 176.094 -0.062 0.000 1.047 45 V CA -0.529 61.657 62.300 -0.191 0.000 0.937 45 V CB 1.325 32.899 31.823 -0.414 0.000 0.999 45 V HN 0.223 nan 8.190 nan 0.000 0.472 46 V N 4.680 124.586 119.914 -0.013 0.000 2.370 46 V HA 0.321 4.439 4.120 -0.003 0.000 0.283 46 V C 0.460 176.569 176.094 0.025 0.000 1.023 46 V CA -0.352 61.954 62.300 0.011 0.000 0.857 46 V CB 1.847 33.680 31.823 0.017 0.000 0.985 46 V HN 0.917 nan 8.190 nan 0.000 0.443 47 T N 4.447 119.015 114.554 0.024 0.000 2.817 47 T HA 0.559 4.907 4.350 -0.003 0.000 0.293 47 T C 0.325 175.021 174.700 -0.008 0.000 0.964 47 T CA -0.190 61.922 62.100 0.020 0.000 1.085 47 T CB 1.085 69.969 68.868 0.027 0.000 0.921 47 T HN 0.969 nan 8.240 nan 0.000 0.502 48 T N -0.944 113.590 114.554 -0.033 0.000 2.838 48 T HA 0.689 5.037 4.350 -0.003 0.000 0.292 48 T C -1.100 173.516 174.700 -0.140 0.000 1.113 48 T CA -0.778 61.274 62.100 -0.080 0.000 1.008 48 T CB 1.381 70.194 68.868 -0.091 0.000 1.259 48 T HN 0.236 nan 8.240 nan 0.000 0.520 49 V N 3.021 122.823 119.914 -0.187 0.000 2.380 49 V HA 0.385 4.503 4.120 -0.003 0.000 0.272 49 V C -1.566 174.314 176.094 -0.356 0.000 1.011 49 V CA -1.327 60.825 62.300 -0.247 0.000 0.826 49 V CB 1.176 32.904 31.823 -0.159 0.000 1.040 49 V HN 0.888 nan 8.190 nan 0.000 0.441 50 P HA 0.112 nan 4.420 nan 0.000 0.241 50 P C 0.248 177.180 177.300 -0.614 0.000 1.191 50 P CA 0.536 63.186 63.100 -0.751 0.000 0.771 50 P CB 0.587 31.355 31.700 -1.553 0.000 0.929 51 T N -0.570 113.684 114.554 -0.500 0.000 2.885 51 T HA 0.249 4.597 4.350 -0.003 0.000 0.322 51 T C -0.626 173.953 174.700 -0.202 0.000 1.387 51 T CA -0.748 61.179 62.100 -0.288 0.000 1.041 51 T CB 2.175 70.909 68.868 -0.224 0.000 1.287 51 T HN -0.043 nan 8.240 nan 0.000 0.491 52 V N 0.524 120.365 119.914 -0.121 0.000 2.625 52 V HA 0.435 4.553 4.120 -0.003 0.000 0.305 52 V C 1.266 177.322 176.094 -0.064 0.000 1.055 52 V CA 1.001 63.253 62.300 -0.080 0.000 1.209 52 V CB -0.426 31.368 31.823 -0.048 0.000 0.877 52 V HN 1.812 nan 8.190 nan 0.000 0.489 53 G N 2.461 111.228 108.800 -0.054 0.000 2.143 53 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.248 53 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.248 53 G C 0.126 175.014 174.900 -0.020 0.000 0.991 53 G CA 0.387 45.473 45.100 -0.023 0.000 0.689 53 G HN 2.452 nan 8.290 nan 0.000 0.522 54 V N -2.339 117.528 119.914 -0.079 0.000 2.483 54 V HA 0.815 4.933 4.120 -0.003 0.000 0.297 54 V C -0.403 175.625 176.094 -0.110 0.000 1.027 54 V CA -1.372 60.875 62.300 -0.088 0.000 0.855 54 V CB 1.931 33.635 31.823 -0.197 0.000 0.995 54 V HN 0.297 nan 8.190 nan 0.000 0.424 55 N N 4.785 123.480 118.700 -0.008 0.000 2.462 55 N HA 0.382 5.120 4.740 -0.003 0.000 0.242 55 N C -1.027 174.528 175.510 0.075 0.000 1.010 55 N CA -0.337 52.720 53.050 0.012 0.000 0.939 55 N CB 1.273 39.789 38.487 0.050 0.000 1.127 55 N HN 0.917 nan 8.380 nan 0.000 0.509 56 L N 3.096 124.324 121.223 0.008 0.000 2.272 56 L HA 0.474 4.812 4.340 -0.003 0.000 0.289 56 L C -0.266 176.678 176.870 0.122 0.000 1.032 56 L CA -0.227 54.679 54.840 0.111 0.000 0.810 56 L CB 0.742 42.774 42.059 -0.046 0.000 1.205 56 L HN 0.461 nan 8.230 nan 0.000 0.422 57 E N 3.074 123.387 120.200 0.189 0.000 2.191 57 E HA 0.578 4.926 4.350 -0.003 0.000 0.278 57 E C -0.950 175.749 176.600 0.164 0.000 0.972 57 E CA -0.598 55.884 56.400 0.138 0.000 0.804 57 E CB 1.542 31.316 29.700 0.122 0.000 1.110 57 E HN 0.571 nan 8.360 nan 0.000 0.394 58 T N 2.509 117.135 114.554 0.119 0.000 2.881 58 T HA 0.441 4.789 4.350 -0.003 0.000 0.290 58 T C -1.348 173.411 174.700 0.099 0.000 1.000 58 T CA -0.651 61.534 62.100 0.141 0.000 0.978 58 T CB 0.941 69.890 68.868 0.135 0.000 0.997 58 T HN 0.208 nan 8.240 nan 0.000 0.443 59 L N 3.584 124.895 121.223 0.146 0.000 2.372 59 L HA 0.688 5.026 4.340 -0.003 0.000 0.274 59 L C -0.793 176.218 176.870 0.234 0.000 0.988 59 L CA -0.468 54.446 54.840 0.125 0.000 0.833 59 L CB 1.812 43.902 42.059 0.052 0.000 1.236 59 L HN 0.580 nan 8.230 nan 0.000 0.410 60 Q N 3.913 123.818 119.800 0.176 0.000 2.333 60 Q HA 0.393 4.731 4.340 -0.003 0.000 0.265 60 Q C -2.111 174.025 176.000 0.225 0.000 0.989 60 Q CA -0.214 55.696 55.803 0.177 0.000 0.842 60 Q CB 1.268 30.066 28.738 0.100 0.000 1.262 60 Q HN 0.598 nan 8.270 nan 0.000 0.451 61 Y N 5.216 125.585 120.300 0.115 0.000 2.349 61 Y HA 0.388 4.936 4.550 -0.004 0.000 0.324 61 Y C -0.083 175.855 175.900 0.063 0.000 1.005 61 Y CA -0.410 57.742 58.100 0.087 0.000 1.240 61 Y CB 0.556 39.086 38.460 0.118 0.000 1.117 61 Y HN 0.947 nan 8.280 nan 0.000 0.463 62 K N 1.422 121.559 120.400 -0.437 0.000 1.751 62 K HA -0.354 3.964 4.320 -0.003 0.000 0.134 62 K C 0.743 177.265 176.600 -0.130 0.000 1.167 62 K CA 2.000 58.085 56.287 -0.337 0.000 0.330 62 K CB -0.912 31.310 32.500 -0.463 0.000 0.663 62 K HN 0.845 nan 8.250 nan 0.000 0.817 63 N N 1.595 120.241 118.700 -0.090 0.000 2.515 63 N HA 0.015 4.753 4.740 -0.003 0.000 0.185 63 N C 0.606 176.094 175.510 -0.036 0.000 1.109 63 N CA 0.810 53.831 53.050 -0.049 0.000 0.903 63 N CB -0.086 38.377 38.487 -0.039 0.000 0.969 63 N HN 0.428 nan 8.380 nan 0.000 0.450 64 I N 0.106 120.666 120.570 -0.018 0.000 2.354 64 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 64 I C -0.882 175.201 176.117 -0.058 0.000 0.989 64 I CA -0.620 60.644 61.300 -0.060 0.000 1.188 64 I CB 1.382 39.352 38.000 -0.050 0.000 1.342 64 I HN -0.087 nan 8.210 nan 0.000 0.457 65 S N 6.778 122.382 115.700 -0.160 0.000 2.473 65 S HA 0.626 5.094 4.470 -0.003 0.000 0.307 65 S C -1.008 173.479 174.600 -0.188 0.000 1.094 65 S CA -0.432 57.735 58.200 -0.055 0.000 1.070 65 S CB 0.700 63.907 63.200 0.011 0.000 1.019 65 S HN 0.425 nan 8.310 nan 0.000 0.480 66 F N 2.499 122.503 119.950 0.090 0.000 2.426 66 F HA 0.473 4.997 4.527 -0.004 0.000 0.348 66 F C 0.518 176.385 175.800 0.112 0.000 1.124 66 F CA -0.710 57.342 58.000 0.087 0.000 1.008 66 F CB 1.499 40.539 39.000 0.068 0.000 1.139 66 F HN 0.434 nan 8.300 nan 0.000 0.452 67 E N 2.148 122.522 120.200 0.289 0.000 2.171 67 E HA 0.647 4.995 4.350 -0.003 0.000 0.271 67 E C -1.304 175.448 176.600 0.253 0.000 0.916 67 E CA -0.658 55.937 56.400 0.325 0.000 0.774 67 E CB 2.385 32.355 29.700 0.449 0.000 1.128 67 E HN 0.305 nan 8.360 nan 0.000 0.403 68 V N 4.059 124.152 119.914 0.298 0.000 2.531 68 V HA 0.644 4.762 4.120 -0.003 0.000 0.301 68 V C -1.195 175.131 176.094 0.385 0.000 1.034 68 V CA -0.736 61.675 62.300 0.185 0.000 0.865 68 V CB 0.522 32.423 31.823 0.131 0.000 0.995 68 V HN 0.758 nan 8.190 nan 0.000 0.424 69 W N 2.579 123.986 121.300 0.178 0.000 3.074 69 W HA 0.757 5.416 4.660 -0.003 0.000 0.332 69 W C -1.421 175.187 176.519 0.148 0.000 1.253 69 W CA -0.851 56.601 57.345 0.180 0.000 1.180 69 W CB 0.812 30.441 29.460 0.282 0.000 1.445 69 W HN 0.364 nan 8.180 nan 0.000 0.573 70 D N 1.993 122.602 120.400 0.347 0.000 2.210 70 D HA 0.521 5.159 4.640 -0.003 0.000 0.249 70 D C -0.293 176.168 176.300 0.269 0.000 1.062 70 D CA -0.146 53.969 54.000 0.192 0.000 0.891 70 D CB 1.733 42.630 40.800 0.161 0.000 1.186 70 D HN 0.389 nan 8.370 nan 0.000 0.432 71 L N -0.114 121.204 121.223 0.159 0.000 2.319 71 L HA 0.565 4.903 4.340 -0.003 0.000 0.267 71 L C 1.180 178.152 176.870 0.171 0.000 1.011 71 L CA -0.928 54.038 54.840 0.210 0.000 0.818 71 L CB 1.873 44.035 42.059 0.171 0.000 1.316 71 L HN 0.660 nan 8.230 nan 0.000 0.432 72 G N 1.072 109.987 108.800 0.192 0.000 2.182 72 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.248 72 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.248 72 G C 0.477 175.452 174.900 0.126 0.000 1.042 72 G CA -0.120 45.076 45.100 0.161 0.000 0.775 72 G HN 1.041 nan 8.290 nan 0.000 0.501 73 G N -0.775 108.107 108.800 0.136 0.000 2.265 73 G HA2 0.328 4.286 3.960 -0.003 0.000 0.240 73 G HA3 0.328 4.286 3.960 -0.003 0.000 0.240 73 G C 0.855 175.806 174.900 0.085 0.000 1.270 73 G CA 0.584 45.748 45.100 0.106 0.000 0.901 73 G HN 0.564 nan 8.290 nan 0.000 0.507 74 Q N 0.350 120.188 119.800 0.063 0.000 2.291 74 Q HA -0.042 4.296 4.340 -0.003 0.000 0.206 74 Q C 0.854 176.881 176.000 0.045 0.000 0.976 74 Q CA 1.070 56.901 55.803 0.046 0.000 0.875 74 Q CB 0.143 28.902 28.738 0.034 0.000 0.927 74 Q HN 0.561 nan 8.270 nan 0.000 0.450 75 T N -0.694 113.891 114.554 0.052 0.000 2.908 75 T HA 0.620 4.968 4.350 -0.003 0.000 0.290 75 T C -0.434 174.303 174.700 0.062 0.000 1.034 75 T CA -0.062 62.067 62.100 0.048 0.000 1.010 75 T CB 1.858 70.750 68.868 0.039 0.000 1.068 75 T HN 0.429 nan 8.240 nan 0.000 0.481 76 G N 0.633 109.468 108.800 0.057 0.000 2.690 76 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.686 76 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.686 76 G C -0.664 174.283 174.900 0.079 0.000 1.277 76 G CA -0.781 44.358 45.100 0.066 0.000 0.799 76 G HN 0.796 nan 8.290 nan 0.000 0.613 77 V N 1.489 121.450 119.914 0.079 0.000 3.051 77 V HA 0.445 4.563 4.120 -0.003 0.000 0.306 77 V C 1.665 177.839 176.094 0.133 0.000 1.083 77 V CA 0.113 62.468 62.300 0.091 0.000 1.104 77 V CB 1.288 33.153 31.823 0.070 0.000 1.027 77 V HN 1.033 nan 8.190 nan 0.000 0.483 78 R N 3.204 123.801 120.500 0.161 0.000 2.478 78 R HA -0.045 4.293 4.340 -0.003 0.000 0.281 78 R C -2.354 174.093 176.300 0.245 0.000 0.939 78 R CA -0.503 55.734 56.100 0.229 0.000 1.120 78 R CB -0.147 30.301 30.300 0.246 0.000 0.885 78 R HN 0.508 nan 8.270 nan 0.000 0.415 79 P HA -0.033 nan 4.420 nan 0.000 0.264 79 P C -1.631 175.813 177.300 0.240 0.000 1.193 79 P CA 0.426 63.680 63.100 0.257 0.000 0.763 79 P CB 0.316 32.185 31.700 0.280 0.000 0.810 80 Y N 4.348 124.615 120.300 -0.055 0.000 2.524 80 Y HA 0.687 5.235 4.550 -0.004 0.000 0.347 80 Y C -1.574 174.141 175.900 -0.309 0.000 1.005 80 Y CA -0.814 56.984 58.100 -0.502 0.000 1.025 80 Y CB 1.429 39.674 38.460 -0.358 0.000 1.275 80 Y HN 0.639 nan 8.280 nan 0.000 0.460 81 W N 3.221 123.327 121.300 -1.990 0.000 3.066 81 W HA 0.707 5.365 4.660 -0.003 0.000 0.330 81 W C -1.596 174.019 176.519 -1.507 0.000 1.253 81 W CA -1.508 54.944 57.345 -1.489 0.000 1.187 81 W CB 0.745 29.755 29.460 -0.750 0.000 1.434 81 W HN 0.626 nan 8.180 nan 0.000 0.572 82 R N 1.419 121.515 120.500 -0.673 0.000 2.623 82 R HA 0.280 4.618 4.340 -0.003 0.000 0.271 82 R C 0.255 176.396 176.300 -0.264 0.000 1.043 82 R CA 1.533 57.398 56.100 -0.392 0.000 1.083 82 R CB 0.205 30.425 30.300 -0.132 0.000 0.974 82 R HN 0.894 nan 8.270 nan 0.000 0.436 83 C N 0.066 119.289 119.300 -0.129 0.000 5.885 83 C HA -0.333 4.125 4.460 -0.003 0.000 0.328 83 C C 1.845 176.842 174.990 0.013 0.000 2.433 83 C CA 1.039 60.047 59.018 -0.015 0.000 2.197 83 C CB -2.359 25.391 27.740 0.016 0.000 3.236 83 C HN 1.183 nan 8.230 nan 0.000 0.260 84 Y N -0.090 119.883 120.300 -0.544 0.000 3.230 84 Y HA -0.442 4.107 4.550 -0.003 0.000 0.281 84 Y C 1.465 177.170 175.900 -0.325 0.000 1.306 84 Y CA 2.407 60.035 58.100 -0.787 0.000 1.627 84 Y CB -1.403 35.748 38.460 -2.182 0.000 0.853 84 Y HN 0.643 nan 8.280 nan 0.000 0.615 85 F N 1.613 121.476 119.950 -0.144 0.000 2.678 85 F HA 0.193 4.718 4.527 -0.003 0.000 0.305 85 F C 1.262 177.041 175.800 -0.034 0.000 1.090 85 F CA -0.316 57.588 58.000 -0.160 0.000 1.272 85 F CB 0.362 39.262 39.000 -0.166 0.000 1.060 85 F HN 0.121 nan 8.300 nan 0.000 0.576 86 S N 0.225 116.027 115.700 0.170 0.000 2.549 86 S HA 0.028 4.496 4.470 -0.003 0.000 0.279 86 S C 0.175 174.827 174.600 0.086 0.000 1.321 86 S CA -0.555 57.715 58.200 0.116 0.000 1.054 86 S CB 0.579 63.833 63.200 0.090 0.000 0.899 86 S HN 0.378 nan 8.310 nan 0.000 0.497 87 D N 0.559 120.995 120.400 0.060 0.000 2.723 87 D HA -0.122 4.516 4.640 -0.003 0.000 0.236 87 D C -0.704 175.615 176.300 0.032 0.000 1.138 87 D CA 1.150 55.173 54.000 0.037 0.000 0.676 87 D CB -2.086 38.734 40.800 0.033 0.000 1.069 87 D HN 0.707 nan 8.370 nan 0.000 0.430 88 T N 0.801 115.374 114.554 0.032 0.000 2.737 88 T HA 0.094 4.442 4.350 -0.003 0.000 0.296 88 T C 1.299 175.991 174.700 -0.012 0.000 0.922 88 T CA -0.451 61.657 62.100 0.015 0.000 1.079 88 T CB 1.305 70.173 68.868 0.000 0.000 0.892 88 T HN 0.012 nan 8.240 nan 0.000 0.514 89 D N 1.959 122.346 120.400 -0.022 0.000 2.162 89 D HA 0.170 4.808 4.640 -0.003 0.000 0.205 89 D C 0.863 177.147 176.300 -0.026 0.000 0.964 89 D CA 0.567 54.548 54.000 -0.031 0.000 0.847 89 D CB 0.420 41.193 40.800 -0.044 0.000 0.988 89 D HN 0.619 nan 8.370 nan 0.000 0.480 90 A N 0.166 122.971 122.820 -0.025 0.000 2.556 90 A HA 0.565 4.883 4.320 -0.003 0.000 0.294 90 A C -1.167 176.412 177.584 -0.008 0.000 1.091 90 A CA -0.561 51.477 52.037 0.002 0.000 0.704 90 A CB 2.020 21.038 19.000 0.029 0.000 1.300 90 A HN -0.091 nan 8.150 nan 0.000 0.406 91 V N 1.510 121.426 119.914 0.003 0.000 2.495 91 V HA 0.473 4.591 4.120 -0.003 0.000 0.298 91 V C -0.620 175.487 176.094 0.022 0.000 1.031 91 V CA -0.205 62.090 62.300 -0.009 0.000 0.871 91 V CB 1.482 33.278 31.823 -0.045 0.000 0.988 91 V HN 0.672 nan 8.190 nan 0.000 0.432 92 I N 4.786 125.371 120.570 0.024 0.000 2.355 92 I HA 0.362 4.530 4.170 -0.003 0.000 0.288 92 I C -1.129 175.010 176.117 0.037 0.000 0.999 92 I CA -0.579 60.720 61.300 -0.001 0.000 1.163 92 I CB 1.106 39.124 38.000 0.030 0.000 1.316 92 I HN 0.581 nan 8.210 nan 0.000 0.454 93 Y N 7.133 127.382 120.300 -0.085 0.000 2.353 93 Y HA 0.533 5.081 4.550 -0.003 0.000 0.340 93 Y C -0.531 175.362 175.900 -0.011 0.000 0.972 93 Y CA -0.576 57.486 58.100 -0.064 0.000 1.157 93 Y CB 1.125 39.535 38.460 -0.083 0.000 1.157 93 Y HN 0.242 nan 8.280 nan 0.000 0.495 94 V N 7.154 126.852 119.914 -0.361 0.000 2.427 94 V HA 0.496 4.614 4.120 -0.003 0.000 0.286 94 V C -0.512 175.445 176.094 -0.229 0.000 1.034 94 V CA -0.840 61.376 62.300 -0.139 0.000 0.893 94 V CB 1.283 33.066 31.823 -0.067 0.000 0.982 94 V HN 0.552 nan 8.190 nan 0.000 0.452 95 V N 3.070 122.956 119.914 -0.048 0.000 2.680 95 V HA 0.416 4.534 4.120 -0.003 0.000 0.309 95 V C -0.652 175.435 176.094 -0.012 0.000 1.052 95 V CA -0.633 61.655 62.300 -0.021 0.000 0.908 95 V CB 2.329 34.193 31.823 0.068 0.000 1.001 95 V HN 1.018 nan 8.190 nan 0.000 0.431 96 D N 2.384 122.773 120.400 -0.018 0.000 2.347 96 D HA 0.190 4.828 4.640 -0.003 0.000 0.235 96 D C 0.937 177.235 176.300 -0.004 0.000 1.149 96 D CA -0.017 53.973 54.000 -0.017 0.000 0.850 96 D CB 1.553 42.340 40.800 -0.022 0.000 1.061 96 D HN 0.377 nan 8.370 nan 0.000 0.487 97 S N 1.964 117.662 115.700 -0.003 0.000 2.547 97 S HA -0.109 4.359 4.470 -0.003 0.000 0.235 97 S C 1.756 176.356 174.600 0.000 0.000 0.980 97 S CA 1.106 59.308 58.200 0.004 0.000 0.941 97 S CB -0.259 62.944 63.200 0.005 0.000 0.763 97 S HN 0.776 nan 8.310 nan 0.000 0.532 98 T N -1.533 113.018 114.554 -0.005 0.000 3.051 98 T HA 0.082 4.430 4.350 -0.003 0.000 0.255 98 T C 0.548 175.246 174.700 -0.003 0.000 1.085 98 T CA 0.129 62.226 62.100 -0.005 0.000 1.109 98 T CB -0.153 68.709 68.868 -0.009 0.000 0.921 98 T HN 0.051 nan 8.240 nan 0.000 0.488 99 D N 1.442 121.840 120.400 -0.002 0.000 2.619 99 D HA 0.282 4.920 4.640 -0.003 0.000 0.224 99 D C 1.246 177.547 176.300 0.002 0.000 1.133 99 D CA -0.298 53.702 54.000 -0.001 0.000 1.017 99 D CB 0.207 41.007 40.800 -0.001 0.000 1.077 99 D HN 0.234 nan 8.370 nan 0.000 0.503 100 R N 0.784 121.284 120.500 0.000 0.000 2.092 100 R HA -0.096 4.242 4.340 -0.003 0.000 0.231 100 R C 1.073 177.372 176.300 -0.002 0.000 1.119 100 R CA 0.944 57.044 56.100 -0.000 0.000 0.970 100 R CB 0.301 30.600 30.300 -0.001 0.000 0.864 100 R HN 0.274 nan 8.270 nan 0.000 0.440 101 D N 0.054 120.453 120.400 -0.002 0.000 2.172 101 D HA -0.191 4.447 4.640 -0.003 0.000 0.196 101 D C 1.232 177.531 176.300 -0.001 0.000 0.999 101 D CA 1.363 55.361 54.000 -0.002 0.000 0.856 101 D CB 0.003 40.802 40.800 -0.001 0.000 0.934 101 D HN 0.218 nan 8.370 nan 0.000 0.453 102 R N -0.651 119.851 120.500 0.003 0.000 2.468 102 R HA 0.207 4.545 4.340 -0.003 0.000 0.280 102 R C 1.489 177.796 176.300 0.013 0.000 0.963 102 R CA -0.246 55.859 56.100 0.009 0.000 1.083 102 R CB 0.144 30.452 30.300 0.014 0.000 1.200 102 R HN 0.079 nan 8.270 nan 0.000 0.541 103 M N 0.284 119.887 119.600 0.005 0.000 2.254 103 M HA 0.045 4.523 4.480 -0.003 0.000 0.265 103 M C 1.895 178.187 176.300 -0.014 0.000 1.066 103 M CA 1.396 56.698 55.300 0.004 0.000 1.123 103 M CB -0.313 32.286 32.600 -0.001 0.000 1.388 103 M HN 0.173 nan 8.290 nan 0.000 0.425 104 G N -1.228 107.557 108.800 -0.025 0.000 2.422 104 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.218 104 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.218 104 G C 1.367 176.250 174.900 -0.027 0.000 1.140 104 G CA 1.047 46.118 45.100 -0.048 0.000 0.775 104 G HN 0.395 nan 8.290 nan 0.000 0.545 105 V N 1.380 121.300 119.914 0.010 0.000 2.379 105 V HA -0.045 4.073 4.120 -0.003 0.000 0.245 105 V C 3.277 179.430 176.094 0.098 0.000 1.044 105 V CA 1.731 64.067 62.300 0.060 0.000 1.036 105 V CB -0.715 31.139 31.823 0.052 0.000 0.664 105 V HN 0.446 nan 8.190 nan 0.000 0.453 106 A N 0.082 122.952 122.820 0.083 0.000 1.908 106 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 106 A C 2.357 179.984 177.584 0.070 0.000 1.181 106 A CA 2.288 54.423 52.037 0.164 0.000 0.627 106 A CB -0.526 18.575 19.000 0.167 0.000 0.818 106 A HN 0.498 nan 8.150 nan 0.000 0.445 107 K N -1.045 119.300 120.400 -0.091 0.000 2.009 107 K HA -0.295 4.023 4.320 -0.003 0.000 0.210 107 K C 2.042 178.381 176.600 -0.436 0.000 1.049 107 K CA 2.138 58.209 56.287 -0.359 0.000 0.929 107 K CB -0.453 31.786 32.500 -0.435 0.000 0.714 107 K HN 0.658 nan 8.250 nan 0.000 0.440 108 H N 0.880 119.773 119.070 -0.294 0.000 2.319 108 H HA -0.107 4.447 4.556 -0.003 0.000 0.297 108 H C 1.794 177.086 175.328 -0.059 0.000 1.097 108 H CA 2.319 58.258 56.048 -0.181 0.000 1.285 108 H CB 0.113 29.826 29.762 -0.081 0.000 1.368 108 H HN 0.302 nan 8.280 nan 0.000 0.495 109 E N -0.003 120.163 120.200 -0.057 0.000 2.152 109 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 109 E C 2.379 178.933 176.600 -0.078 0.000 0.983 109 E CA 0.620 57.013 56.400 -0.011 0.000 0.818 109 E CB -0.407 29.412 29.700 0.199 0.000 0.758 109 E HN 0.409 nan 8.360 nan 0.000 0.467 110 L N 0.578 121.631 121.223 -0.284 0.000 1.989 110 L HA -0.201 4.137 4.340 -0.003 0.000 0.211 110 L C 2.141 178.898 176.870 -0.188 0.000 1.071 110 L CA 1.745 56.228 54.840 -0.595 0.000 0.749 110 L CB -0.931 40.610 42.059 -0.864 0.000 0.890 110 L HN 0.029 nan 8.230 nan 0.000 0.431 111 Y N -0.109 119.986 120.300 -0.341 0.000 2.333 111 Y HA -0.086 4.462 4.550 -0.003 0.000 0.290 111 Y C 2.532 178.282 175.900 -0.250 0.000 1.144 111 Y CA 0.686 58.621 58.100 -0.275 0.000 1.228 111 Y CB -1.288 37.036 38.460 -0.226 0.000 0.985 111 Y HN 0.348 nan 8.280 nan 0.000 0.542 112 A N -0.921 121.832 122.820 -0.112 0.000 2.081 112 A HA 0.057 4.375 4.320 -0.003 0.000 0.214 112 A C 2.229 179.784 177.584 -0.050 0.000 1.158 112 A CA 0.332 52.308 52.037 -0.102 0.000 0.724 112 A CB -0.695 18.209 19.000 -0.160 0.000 0.826 112 A HN 0.392 nan 8.150 nan 0.000 0.463 113 L N -0.446 120.730 121.223 -0.079 0.000 2.056 113 L HA -0.113 4.225 4.340 -0.003 0.000 0.207 113 L C 2.174 178.916 176.870 -0.214 0.000 1.078 113 L CA 0.990 55.736 54.840 -0.157 0.000 0.749 113 L CB -0.483 41.477 42.059 -0.164 0.000 0.901 113 L HN 0.356 nan 8.230 nan 0.000 0.433 114 L N -0.723 120.386 121.223 -0.189 0.000 2.465 114 L HA -0.122 4.216 4.340 -0.003 0.000 0.224 114 L C 1.476 178.246 176.870 -0.168 0.000 1.145 114 L CA 0.503 55.222 54.840 -0.200 0.000 0.834 114 L CB -0.392 41.523 42.059 -0.240 0.000 0.944 114 L HN 0.242 nan 8.230 nan 0.000 0.451 115 D N 0.232 120.551 120.400 -0.134 0.000 2.325 115 D HA -0.006 4.632 4.640 -0.003 0.000 0.225 115 D C 0.242 176.502 176.300 -0.066 0.000 1.096 115 D CA 0.238 54.181 54.000 -0.095 0.000 0.844 115 D CB 0.398 41.158 40.800 -0.068 0.000 0.925 115 D HN 0.204 nan 8.370 nan 0.000 0.513 116 E N 0.827 120.968 120.200 -0.098 0.000 2.200 116 E HA 0.026 4.374 4.350 -0.003 0.000 0.283 116 E C 0.719 177.273 176.600 -0.077 0.000 1.015 116 E CA -0.355 56.004 56.400 -0.069 0.000 0.819 116 E CB 1.998 31.610 29.700 -0.146 0.000 1.081 116 E HN 0.006 nan 8.360 nan 0.000 0.397 117 D N 2.925 123.311 120.400 -0.024 0.000 2.097 117 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 117 D C 0.812 177.102 176.300 -0.016 0.000 0.984 117 D CA 1.098 55.086 54.000 -0.019 0.000 0.826 117 D CB 0.434 41.236 40.800 0.003 0.000 0.973 117 D HN 0.417 nan 8.370 nan 0.000 0.460 118 E N -0.269 119.944 120.200 0.022 0.000 2.301 118 E HA -0.157 4.191 4.350 -0.003 0.000 0.202 118 E C 1.240 177.812 176.600 -0.047 0.000 1.017 118 E CA 0.711 57.134 56.400 0.039 0.000 0.831 118 E CB -0.084 29.713 29.700 0.162 0.000 0.742 118 E HN 0.402 nan 8.360 nan 0.000 0.491 119 L N 0.525 121.670 121.223 -0.130 0.000 3.066 119 L HA 0.285 4.623 4.340 -0.003 0.000 0.265 119 L C 1.672 178.468 176.870 -0.122 0.000 1.232 119 L CA -0.425 54.304 54.840 -0.184 0.000 1.031 119 L CB -0.006 41.837 42.059 -0.359 0.000 1.379 119 L HN 0.106 nan 8.230 nan 0.000 0.563 120 R N 1.289 121.742 120.500 -0.078 0.000 2.264 120 R HA -0.238 4.100 4.340 -0.003 0.000 0.223 120 R C 1.312 177.585 176.300 -0.044 0.000 1.090 120 R CA 1.551 57.618 56.100 -0.054 0.000 0.857 120 R CB -0.438 29.843 30.300 -0.033 0.000 0.835 120 R HN 0.085 nan 8.270 nan 0.000 0.428 121 K N 1.699 122.080 120.400 -0.032 0.000 3.127 121 K HA 0.192 4.510 4.320 -0.003 0.000 0.236 121 K C -0.962 175.627 176.600 -0.019 0.000 1.271 121 K CA -0.130 56.145 56.287 -0.019 0.000 1.224 121 K CB 0.571 33.062 32.500 -0.015 0.000 1.482 121 K HN 0.191 nan 8.250 nan 0.000 0.435 122 S N 1.156 116.839 115.700 -0.028 0.000 2.565 122 S HA 0.278 4.746 4.470 -0.003 0.000 0.274 122 S C 0.270 174.886 174.600 0.026 0.000 1.309 122 S CA -0.620 57.569 58.200 -0.018 0.000 1.043 122 S CB 0.636 63.807 63.200 -0.048 0.000 0.939 122 S HN 0.362 nan 8.310 nan 0.000 0.504 123 L N 2.972 124.223 121.223 0.046 0.000 2.485 123 L HA 0.204 4.542 4.340 -0.003 0.000 0.275 123 L C -0.252 176.728 176.870 0.183 0.000 1.207 123 L CA -0.201 54.723 54.840 0.140 0.000 0.855 123 L CB 0.024 42.147 42.059 0.105 0.000 1.114 123 L HN 0.413 nan 8.230 nan 0.000 0.485 124 L N 4.912 126.308 121.223 0.289 0.000 2.342 124 L HA 0.454 4.792 4.340 -0.003 0.000 0.276 124 L C -0.936 175.993 176.870 0.098 0.000 0.997 124 L CA -0.376 54.564 54.840 0.167 0.000 0.838 124 L CB 1.476 43.600 42.059 0.109 0.000 1.224 124 L HN 0.406 nan 8.230 nan 0.000 0.416 125 L N 6.590 127.804 121.223 -0.015 0.000 2.272 125 L HA 0.596 4.934 4.340 -0.003 0.000 0.289 125 L C -0.872 175.842 176.870 -0.260 0.000 1.032 125 L CA -0.005 54.660 54.840 -0.291 0.000 0.810 125 L CB 0.932 42.812 42.059 -0.299 0.000 1.205 125 L HN 0.547 nan 8.230 nan 0.000 0.422 126 I N 5.697 126.121 120.570 -0.243 0.000 2.321 126 I HA 0.238 4.406 4.170 -0.003 0.000 0.291 126 I C -0.853 175.203 176.117 -0.101 0.000 0.998 126 I CA -0.333 60.916 61.300 -0.085 0.000 1.227 126 I CB 0.813 38.815 38.000 0.004 0.000 1.368 126 I HN 0.432 nan 8.210 nan 0.000 0.466 127 F N 5.112 125.055 119.950 -0.012 0.000 2.350 127 F HA 0.394 4.919 4.527 -0.003 0.000 0.365 127 F C 0.752 176.536 175.800 -0.028 0.000 1.122 127 F CA -1.136 56.840 58.000 -0.040 0.000 1.139 127 F CB 1.266 40.236 39.000 -0.049 0.000 1.220 127 F HN 0.443 nan 8.300 nan 0.000 0.499 128 A N 4.360 127.296 122.820 0.194 0.000 2.671 128 A HA 0.278 4.596 4.320 -0.003 0.000 0.306 128 A C 0.336 177.952 177.584 0.053 0.000 1.473 128 A CA -0.275 51.819 52.037 0.095 0.000 1.155 128 A CB -0.688 18.352 19.000 0.066 0.000 1.123 128 A HN 0.664 nan 8.150 nan 0.000 0.545 129 N N 1.238 119.953 118.700 0.025 0.000 2.447 129 N HA 0.280 5.018 4.740 -0.003 0.000 0.271 129 N C -0.074 175.408 175.510 -0.046 0.000 1.226 129 N CA -0.277 52.748 53.050 -0.041 0.000 0.980 129 N CB 0.341 38.793 38.487 -0.058 0.000 1.206 129 N HN 0.497 nan 8.380 nan 0.000 0.558 130 K N -0.109 120.248 120.400 -0.071 0.000 3.096 130 K HA -0.185 4.133 4.320 -0.003 0.000 0.266 130 K C -0.051 176.524 176.600 -0.042 0.000 1.043 130 K CA 0.215 56.469 56.287 -0.056 0.000 0.758 130 K CB -0.953 31.522 32.500 -0.041 0.000 1.260 130 K HN 0.587 nan 8.250 nan 0.000 0.481 131 Q N 0.613 120.386 119.800 -0.046 0.000 2.435 131 Q HA -0.104 4.234 4.340 -0.003 0.000 0.207 131 Q C 1.530 177.514 176.000 -0.026 0.000 0.956 131 Q CA 1.424 57.210 55.803 -0.029 0.000 0.917 131 Q CB 0.057 28.781 28.738 -0.025 0.000 0.997 131 Q HN 0.637 nan 8.270 nan 0.000 0.497 132 D N -0.235 120.144 120.400 -0.035 0.000 2.263 132 D HA -0.149 4.489 4.640 -0.003 0.000 0.208 132 D C 0.440 176.727 176.300 -0.022 0.000 0.971 132 D CA 0.415 54.397 54.000 -0.029 0.000 0.867 132 D CB 0.015 40.794 40.800 -0.036 0.000 0.929 132 D HN 0.212 nan 8.370 nan 0.000 0.492 133 L N 1.170 122.380 121.223 -0.022 0.000 2.276 133 L HA 0.195 4.533 4.340 -0.003 0.000 0.286 133 L C -1.499 175.363 176.870 -0.013 0.000 1.061 133 L CA -1.862 52.968 54.840 -0.018 0.000 0.807 133 L CB 1.558 43.606 42.059 -0.019 0.000 1.177 133 L HN -0.277 nan 8.230 nan 0.000 0.429 134 P HA -0.138 nan 4.420 nan 0.000 0.222 134 P C 0.435 177.732 177.300 -0.005 0.000 1.147 134 P CA 0.839 63.934 63.100 -0.007 0.000 0.790 134 P CB 0.051 31.747 31.700 -0.006 0.000 0.780 135 D N -0.980 119.417 120.400 -0.006 0.000 2.319 135 D HA 0.114 4.752 4.640 -0.003 0.000 0.230 135 D C 0.405 176.703 176.300 -0.004 0.000 1.094 135 D CA -0.313 53.685 54.000 -0.004 0.000 0.856 135 D CB -0.703 40.094 40.800 -0.005 0.000 0.915 135 D HN 0.014 nan 8.370 nan 0.000 0.517 136 A N 0.608 123.425 122.820 -0.004 0.000 2.454 136 A HA 0.521 4.839 4.320 -0.003 0.000 0.260 136 A C 0.766 178.351 177.584 0.002 0.000 1.106 136 A CA -0.232 51.804 52.037 -0.003 0.000 0.780 136 A CB 0.211 19.207 19.000 -0.006 0.000 1.044 136 A HN 0.360 nan 8.150 nan 0.000 0.498 137 A N 2.899 125.722 122.820 0.004 0.000 2.483 137 A HA 0.472 4.790 4.320 -0.003 0.000 0.238 137 A C 1.046 178.637 177.584 0.012 0.000 1.070 137 A CA 0.517 52.559 52.037 0.008 0.000 0.770 137 A CB -0.056 18.949 19.000 0.009 0.000 1.008 137 A HN 1.439 nan 8.150 nan 0.000 0.497 138 S N -0.143 115.565 115.700 0.014 0.000 2.580 138 S HA 0.012 4.480 4.470 -0.003 0.000 0.266 138 S C 1.195 175.809 174.600 0.023 0.000 1.354 138 S CA 0.486 58.696 58.200 0.017 0.000 1.008 138 S CB 0.445 63.656 63.200 0.017 0.000 0.898 138 S HN 0.779 nan 8.310 nan 0.000 0.555 139 E N 1.631 121.847 120.200 0.027 0.000 2.110 139 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 139 E C 2.044 178.669 176.600 0.042 0.000 0.988 139 E CA 1.249 57.669 56.400 0.035 0.000 0.804 139 E CB -0.288 29.432 29.700 0.032 0.000 0.745 139 E HN 0.744 nan 8.360 nan 0.000 0.458 140 A N 0.450 123.293 122.820 0.038 0.000 2.016 140 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 140 A C 1.826 179.430 177.584 0.034 0.000 1.162 140 A CA 0.916 52.978 52.037 0.042 0.000 0.662 140 A CB -0.213 18.809 19.000 0.036 0.000 0.812 140 A HN 0.182 nan 8.150 nan 0.000 0.450 141 E N -0.211 120.004 120.200 0.026 0.000 2.072 141 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 141 E C 1.775 178.385 176.600 0.016 0.000 0.985 141 E CA 1.045 57.457 56.400 0.019 0.000 0.801 141 E CB -0.149 29.560 29.700 0.015 0.000 0.750 141 E HN 0.501 nan 8.360 nan 0.000 0.452 142 I N 1.157 121.740 120.570 0.021 0.000 2.142 142 I HA -0.241 3.927 4.170 -0.003 0.000 0.240 142 I C 2.549 178.673 176.117 0.012 0.000 1.078 142 I CA 1.227 62.539 61.300 0.020 0.000 1.343 142 I CB -1.630 36.389 38.000 0.032 0.000 1.046 142 I HN 0.027 nan 8.210 nan 0.000 0.405 143 A N 0.523 123.359 122.820 0.027 0.000 1.884 143 A HA -0.312 4.006 4.320 -0.003 0.000 0.219 143 A C 2.394 179.979 177.584 0.002 0.000 1.197 143 A CA 2.368 54.420 52.037 0.026 0.000 0.637 143 A CB -0.950 18.101 19.000 0.086 0.000 0.827 143 A HN 0.565 nan 8.150 nan 0.000 0.450 144 E N -0.607 119.602 120.200 0.014 0.000 2.058 144 E HA -0.289 4.059 4.350 -0.003 0.000 0.194 144 E C 2.138 178.731 176.600 -0.011 0.000 0.997 144 E CA 1.662 58.066 56.400 0.007 0.000 0.801 144 E CB -0.174 29.534 29.700 0.014 0.000 0.746 144 E HN 0.778 nan 8.360 nan 0.000 0.450 145 Q N -0.197 119.594 119.800 -0.016 0.000 2.245 145 Q HA 0.016 4.354 4.340 -0.003 0.000 0.201 145 Q C 1.939 177.900 176.000 -0.065 0.000 0.955 145 Q CA 0.698 56.482 55.803 -0.032 0.000 0.870 145 Q CB 0.187 28.914 28.738 -0.019 0.000 0.945 145 Q HN 0.342 nan 8.270 nan 0.000 0.461 146 L N -0.274 120.908 121.223 -0.068 0.000 2.591 146 L HA 0.178 4.516 4.340 -0.003 0.000 0.228 146 L C 0.848 177.652 176.870 -0.110 0.000 1.133 146 L CA 0.002 54.770 54.840 -0.121 0.000 0.880 146 L CB -0.364 41.631 42.059 -0.106 0.000 1.033 146 L HN 0.284 nan 8.230 nan 0.000 0.450 147 G N 0.594 109.361 108.800 -0.055 0.000 2.421 147 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.300 147 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.300 147 G C 0.805 175.716 174.900 0.018 0.000 0.974 147 G CA 0.491 45.611 45.100 0.033 0.000 1.062 147 G HN 0.208 nan 8.290 nan 0.000 0.514 148 V N 0.620 120.464 119.914 -0.118 0.000 2.720 148 V HA -0.220 3.898 4.120 -0.003 0.000 0.256 148 V C 2.886 178.820 176.094 -0.267 0.000 1.082 148 V CA 2.610 64.697 62.300 -0.356 0.000 1.101 148 V CB -0.324 31.175 31.823 -0.540 0.000 0.693 148 V HN 1.034 nan 8.190 nan 0.000 0.479 149 S N 0.018 115.684 115.700 -0.056 0.000 2.469 149 S HA -0.131 4.337 4.470 -0.003 0.000 0.238 149 S C 1.748 176.339 174.600 -0.014 0.000 0.998 149 S CA 1.403 59.621 58.200 0.030 0.000 0.957 149 S CB -0.364 62.869 63.200 0.055 0.000 0.764 149 S HN 0.561 nan 8.310 nan 0.000 0.514 150 S N 1.070 116.724 115.700 -0.077 0.000 2.575 150 S HA 0.375 4.843 4.470 -0.003 0.000 0.215 150 S C 0.604 175.061 174.600 -0.238 0.000 0.966 150 S CA -0.348 57.774 58.200 -0.130 0.000 0.911 150 S CB -0.350 62.766 63.200 -0.139 0.000 0.780 150 S HN 0.513 nan 8.310 nan 0.000 0.514 151 I N 2.685 123.079 120.570 -0.294 0.000 2.692 151 I HA 0.101 4.269 4.170 -0.003 0.000 0.284 151 I C 0.220 176.247 176.117 -0.150 0.000 1.159 151 I CA 0.499 61.582 61.300 -0.361 0.000 1.423 151 I CB 0.331 37.915 38.000 -0.693 0.000 1.380 151 I HN 0.095 nan 8.210 nan 0.000 0.580 152 M N 4.265 123.790 119.600 -0.125 0.000 2.644 152 M HA 0.287 4.765 4.480 -0.003 0.000 0.304 152 M C 0.380 176.687 176.300 0.012 0.000 1.215 152 M CA -0.648 54.632 55.300 -0.033 0.000 0.871 152 M CB 1.613 34.169 32.600 -0.075 0.000 1.740 152 M HN 0.530 nan 8.290 nan 0.000 0.464 153 N N 1.703 120.429 118.700 0.043 0.000 2.696 153 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 153 N C -0.718 174.829 175.510 0.062 0.000 1.090 153 N CA 1.054 54.127 53.050 0.038 0.000 0.716 153 N CB -0.714 37.774 38.487 0.002 0.000 1.020 153 N HN 0.719 nan 8.380 nan 0.000 0.548 154 R N -2.573 118.012 120.500 0.142 0.000 2.698 154 R HA 0.435 4.773 4.340 -0.003 0.000 0.275 154 R C -0.963 175.506 176.300 0.282 0.000 1.001 154 R CA -0.795 55.411 56.100 0.176 0.000 0.896 154 R CB 0.655 31.032 30.300 0.129 0.000 1.218 154 R HN -0.204 nan 8.270 nan 0.000 0.462 155 T N 4.239 118.916 114.554 0.204 0.000 2.751 155 T HA 0.199 4.547 4.350 -0.003 0.000 0.290 155 T C -0.541 174.445 174.700 0.476 0.000 0.919 155 T CA -0.014 62.220 62.100 0.223 0.000 1.136 155 T CB -0.143 68.777 68.868 0.086 0.000 0.875 155 T HN 0.525 nan 8.240 nan 0.000 0.532 156 W N 1.791 123.265 121.300 0.289 0.000 3.083 156 W HA 0.737 5.397 4.660 0.000 0.000 0.333 156 W C -1.171 175.262 176.519 -0.143 0.000 1.217 156 W CA -0.999 56.399 57.345 0.088 0.000 1.170 156 W CB 1.332 30.775 29.460 -0.028 0.000 1.437 156 W HN 0.499 nan 8.180 nan 0.000 0.557 157 T N 1.050 115.428 114.554 -0.294 0.000 2.769 157 T HA 0.586 4.934 4.350 -0.003 0.000 0.306 157 T C -1.819 172.753 174.700 -0.214 0.000 1.400 157 T CA -0.527 61.298 62.100 -0.459 0.000 1.007 157 T CB 1.786 70.037 68.868 -1.030 0.000 1.392 157 T HN 0.382 nan 8.240 nan 0.000 0.500 158 I N 2.269 122.772 120.570 -0.110 0.000 2.406 158 I HA 0.642 4.810 4.170 -0.003 0.000 0.290 158 I C -0.693 175.355 176.117 -0.115 0.000 0.999 158 I CA -0.732 60.532 61.300 -0.060 0.000 1.124 158 I CB 2.015 40.058 38.000 0.072 0.000 1.289 158 I HN 0.283 nan 8.210 nan 0.000 0.441 159 V N 6.236 126.103 119.914 -0.079 0.000 2.540 159 V HA 0.354 4.472 4.120 -0.003 0.000 0.302 159 V C 0.010 176.192 176.094 0.147 0.000 1.035 159 V CA -1.069 61.236 62.300 0.008 0.000 0.873 159 V CB 1.977 33.802 31.823 0.003 0.000 0.992 159 V HN 0.576 nan 8.190 nan 0.000 0.428 160 K N 2.920 123.366 120.400 0.076 0.000 2.350 160 K HA 0.515 4.833 4.320 -0.003 0.000 0.279 160 K C 0.121 176.729 176.600 0.014 0.000 1.027 160 K CA 0.093 56.411 56.287 0.051 0.000 0.969 160 K CB 1.138 33.652 32.500 0.023 0.000 0.954 160 K HN 0.925 nan 8.250 nan 0.000 0.474 161 S N 0.303 115.968 115.700 -0.058 0.000 2.596 161 S HA 0.558 5.026 4.470 -0.003 0.000 0.270 161 S C -1.173 173.308 174.600 -0.198 0.000 1.155 161 S CA -0.863 57.202 58.200 -0.225 0.000 0.827 161 S CB 2.088 64.908 63.200 -0.632 0.000 1.130 161 S HN 0.448 nan 8.310 nan 0.000 0.467 162 S N 0.002 115.568 115.700 -0.222 0.000 2.543 162 S HA 0.560 5.028 4.470 -0.003 0.000 0.273 162 S C 0.137 174.636 174.600 -0.168 0.000 1.152 162 S CA -0.440 57.664 58.200 -0.161 0.000 0.910 162 S CB 1.553 64.693 63.200 -0.100 0.000 1.105 162 S HN 0.711 nan 8.310 nan 0.000 0.465 163 S N 3.251 118.865 115.700 -0.143 0.000 2.470 163 S HA 0.068 4.536 4.470 -0.003 0.000 0.225 163 S C 1.731 176.282 174.600 -0.082 0.000 1.006 163 S CA 0.279 58.410 58.200 -0.114 0.000 0.934 163 S CB -0.088 63.055 63.200 -0.096 0.000 0.778 163 S HN 0.709 nan 8.310 nan 0.000 0.517 164 K N 1.275 121.630 120.400 -0.074 0.000 2.001 164 K HA -0.105 4.213 4.320 -0.003 0.000 0.208 164 K C 2.161 178.729 176.600 -0.054 0.000 1.048 164 K CA 1.793 58.045 56.287 -0.058 0.000 0.932 164 K CB -0.305 32.164 32.500 -0.051 0.000 0.715 164 K HN 0.504 nan 8.250 nan 0.000 0.437 165 T N -3.449 111.071 114.554 -0.056 0.000 3.081 165 T HA 0.156 4.504 4.350 -0.003 0.000 0.255 165 T C 1.336 176.006 174.700 -0.052 0.000 1.113 165 T CA 0.772 62.844 62.100 -0.047 0.000 1.082 165 T CB 0.334 69.180 68.868 -0.038 0.000 0.939 165 T HN 0.433 nan 8.240 nan 0.000 0.506 166 G N 1.522 110.278 108.800 -0.074 0.000 2.220 166 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.269 166 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.269 166 G C -0.226 174.619 174.900 -0.091 0.000 0.977 166 G CA 0.190 45.239 45.100 -0.084 0.000 0.634 166 G HN 0.610 nan 8.290 nan 0.000 0.539 167 D N 0.286 120.639 120.400 -0.079 0.000 2.443 167 D HA 0.431 5.069 4.640 -0.003 0.000 0.239 167 D C 1.495 177.725 176.300 -0.117 0.000 1.136 167 D CA 1.713 55.675 54.000 -0.063 0.000 0.879 167 D CB 0.540 41.319 40.800 -0.036 0.000 1.195 167 D HN 1.212 nan 8.370 nan 0.000 0.443 168 G N 1.137 109.880 108.800 -0.095 0.000 2.267 168 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.257 168 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.257 168 G C 1.243 176.070 174.900 -0.121 0.000 0.998 168 G CA 0.484 45.517 45.100 -0.113 0.000 0.620 168 G HN 0.480 nan 8.290 nan 0.000 0.529 169 L N 0.250 121.357 121.223 -0.193 0.000 2.027 169 L HA -0.055 4.283 4.340 -0.003 0.000 0.206 169 L C 2.988 179.849 176.870 -0.016 0.000 1.074 169 L CA 1.672 56.423 54.840 -0.148 0.000 0.745 169 L CB -0.749 41.184 42.059 -0.211 0.000 0.898 169 L HN 0.240 nan 8.230 nan 0.000 0.433 170 V N -0.095 119.757 119.914 -0.103 0.000 2.343 170 V HA -0.304 3.814 4.120 -0.003 0.000 0.247 170 V C 2.475 178.307 176.094 -0.435 0.000 1.051 170 V CA 1.989 64.210 62.300 -0.132 0.000 1.036 170 V CB -0.564 31.257 31.823 -0.002 0.000 0.654 170 V HN 0.510 nan 8.190 nan 0.000 0.451 171 E N 0.480 120.189 120.200 -0.818 0.000 2.070 171 E HA -0.240 4.108 4.350 -0.003 0.000 0.197 171 E C 2.256 178.602 176.600 -0.425 0.000 1.004 171 E CA 1.739 57.407 56.400 -1.221 0.000 0.805 171 E CB -0.495 28.586 29.700 -1.030 0.000 0.744 171 E HN 0.587 nan 8.360 nan 0.000 0.451 172 G N 0.641 109.395 108.800 -0.077 0.000 2.404 172 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.215 172 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.215 172 G C 1.491 176.463 174.900 0.119 0.000 1.174 172 G CA 0.977 46.106 45.100 0.048 0.000 0.780 172 G HN 0.157 nan 8.290 nan 0.000 0.537 173 M N 0.892 120.586 119.600 0.157 0.000 2.149 173 M HA -0.038 4.440 4.480 -0.003 0.000 0.261 173 M C 1.985 178.376 176.300 0.153 0.000 1.064 173 M CA 1.319 56.729 55.300 0.183 0.000 1.102 173 M CB -1.104 31.608 32.600 0.186 0.000 1.369 173 M HN 0.274 nan 8.290 nan 0.000 0.408 174 D N -0.958 119.508 120.400 0.111 0.000 2.117 174 D HA -0.201 4.437 4.640 -0.003 0.000 0.198 174 D C 1.862 178.268 176.300 0.178 0.000 0.982 174 D CA 1.161 55.261 54.000 0.167 0.000 0.828 174 D CB -0.144 40.830 40.800 0.290 0.000 0.967 174 D HN 0.392 nan 8.370 nan 0.000 0.464 175 W N 0.981 122.272 121.300 -0.014 0.000 2.315 175 W HA -0.223 4.434 4.660 -0.004 0.000 0.323 175 W C 1.990 178.503 176.519 -0.010 0.000 1.233 175 W CA 1.694 59.030 57.345 -0.014 0.000 1.267 175 W CB -0.599 28.820 29.460 -0.069 0.000 1.160 175 W HN 0.008 nan 8.180 nan 0.000 0.474 176 L N -0.222 121.148 121.223 0.245 0.000 1.997 176 L HA -0.347 3.991 4.340 -0.003 0.000 0.216 176 L C 2.330 179.145 176.870 -0.091 0.000 1.074 176 L CA 1.910 56.774 54.840 0.039 0.000 0.763 176 L CB -1.503 40.649 42.059 0.155 0.000 0.890 176 L HN -0.054 nan 8.230 nan 0.000 0.434 177 V N -0.490 119.423 119.914 -0.002 0.000 2.332 177 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 177 V C 2.456 178.515 176.094 -0.058 0.000 1.055 177 V CA 1.765 64.062 62.300 -0.004 0.000 1.038 177 V CB -0.421 31.437 31.823 0.058 0.000 0.651 177 V HN 0.460 nan 8.190 nan 0.000 0.450 178 E N -0.698 119.444 120.200 -0.097 0.000 2.230 178 E HA -0.030 4.318 4.350 -0.003 0.000 0.192 178 E C 2.400 178.870 176.600 -0.217 0.000 0.987 178 E CA 0.277 56.605 56.400 -0.120 0.000 0.841 178 E CB -0.211 29.437 29.700 -0.087 0.000 0.783 178 E HN 0.421 nan 8.360 nan 0.000 0.481 179 R N 0.675 120.951 120.500 -0.374 0.000 2.090 179 R HA 0.037 4.375 4.340 -0.003 0.000 0.228 179 R C 2.547 178.689 176.300 -0.263 0.000 1.110 179 R CA 0.399 56.230 56.100 -0.448 0.000 0.973 179 R CB -0.866 28.925 30.300 -0.850 0.000 0.869 179 R HN 0.221 nan 8.270 nan 0.000 0.440 180 L N 0.403 121.505 121.223 -0.202 0.000 1.970 180 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 180 L C 2.862 179.673 176.870 -0.098 0.000 1.071 180 L CA 1.784 56.551 54.840 -0.123 0.000 0.751 180 L CB -0.508 41.499 42.059 -0.087 0.000 0.889 180 L HN 0.170 nan 8.230 nan 0.000 0.432 181 R N 0.572 121.019 120.500 -0.089 0.000 2.105 181 R HA -0.246 4.092 4.340 -0.003 0.000 0.239 181 R C 2.108 178.366 176.300 -0.071 0.000 1.135 181 R CA 1.874 57.935 56.100 -0.065 0.000 0.967 181 R CB -0.306 29.964 30.300 -0.049 0.000 0.861 181 R HN 0.425 nan 8.270 nan 0.000 0.442 182 E N 0.479 120.621 120.200 -0.098 0.000 2.331 182 E HA -0.229 4.119 4.350 -0.003 0.000 0.199 182 E C 1.376 177.930 176.600 -0.077 0.000 1.008 182 E CA 1.087 57.431 56.400 -0.093 0.000 0.843 182 E CB 0.079 29.703 29.700 -0.126 0.000 0.761 182 E HN 0.558 nan 8.360 nan 0.000 0.507 183 Q N -0.202 119.553 119.800 -0.076 0.000 2.472 183 Q HA 0.093 4.431 4.340 -0.003 0.000 0.208 183 Q C 0.820 176.794 176.000 -0.044 0.000 0.958 183 Q CA 0.202 55.970 55.803 -0.059 0.000 0.932 183 Q CB 0.358 29.061 28.738 -0.059 0.000 1.007 183 Q HN 0.391 nan 8.270 nan 0.000 0.508 184 G N 0.000 108.775 108.800 -0.042 0.000 5.446 184 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 184 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 184 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925