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 3c3i_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSLLVKKLVE SATTPMRGSE GAAGYDISSV EDVVVPAMGR IAVSTGISIR DATA SEQUENCE VPDGTYGRIA PRSGLAYKYG IDVLAGVIDS DYRGEVKVIL YNTTERDYII DATA SEQUENCE KKGDRIAQLI LEQIVTPGVA VVLDLSDTAR GSGGFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 S N 2.581 118.285 115.700 0.007 0.000 2.562 3 S HA 0.615 5.085 4.470 -0.000 0.000 0.275 3 S C -0.255 174.337 174.600 -0.015 0.000 1.281 3 S CA -0.645 57.559 58.200 0.006 0.000 1.045 3 S CB 0.880 64.084 63.200 0.007 0.000 0.962 3 S HN 0.597 nan 8.310 nan 0.000 0.503 4 L N 6.519 127.721 121.223 -0.035 0.000 2.261 4 L HA 0.382 4.721 4.340 -0.000 0.000 0.289 4 L C -1.345 175.477 176.870 -0.080 0.000 1.059 4 L CA -0.546 54.239 54.840 -0.093 0.000 0.816 4 L CB 0.198 42.127 42.059 -0.217 0.000 1.191 4 L HN 0.507 nan 8.230 nan 0.000 0.431 5 L N 6.345 127.533 121.223 -0.059 0.000 2.326 5 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 5 L C 0.192 177.033 176.870 -0.049 0.000 1.092 5 L CA -0.373 54.441 54.840 -0.043 0.000 0.810 5 L CB 1.325 43.368 42.059 -0.027 0.000 1.153 5 L HN 0.336 nan 8.230 nan 0.000 0.439 6 V N 2.791 122.683 119.914 -0.037 0.000 2.709 6 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 6 V C -0.221 175.861 176.094 -0.020 0.000 1.062 6 V CA -1.000 61.281 62.300 -0.032 0.000 0.901 6 V CB 2.557 34.361 31.823 -0.031 0.000 1.003 6 V HN 0.768 nan 8.190 nan 0.000 0.425 7 K N 3.559 123.947 120.400 -0.019 0.000 2.535 7 K HA 0.479 4.799 4.320 -0.000 0.000 0.253 7 K C -0.621 175.972 176.600 -0.013 0.000 0.953 7 K CA -0.672 55.605 56.287 -0.017 0.000 0.863 7 K CB 1.197 33.682 32.500 -0.026 0.000 1.111 7 K HN 0.647 nan 8.250 nan 0.000 0.431 8 K N 4.965 125.361 120.400 -0.007 0.000 2.383 8 K HA 0.102 4.422 4.320 -0.000 0.000 0.286 8 K C 0.731 177.328 176.600 -0.005 0.000 1.051 8 K CA -0.065 56.221 56.287 -0.002 0.000 0.974 8 K CB 0.754 33.255 32.500 0.002 0.000 0.968 8 K HN 0.598 nan 8.250 nan 0.000 0.475 9 L N 2.459 123.680 121.223 -0.003 0.000 2.509 9 L HA 0.039 4.379 4.340 -0.000 0.000 0.222 9 L C 0.573 177.442 176.870 -0.001 0.000 1.123 9 L CA -0.022 54.815 54.840 -0.006 0.000 0.856 9 L CB -0.047 42.009 42.059 -0.005 0.000 0.985 9 L HN 0.405 nan 8.230 nan 0.000 0.456 10 V N -5.527 114.388 119.914 0.002 0.000 3.012 10 V HA 0.322 4.441 4.120 -0.000 0.000 0.307 10 V C 0.446 176.542 176.094 0.004 0.000 1.166 10 V CA -0.850 61.451 62.300 0.003 0.000 0.974 10 V CB 2.118 33.944 31.823 0.005 0.000 1.040 10 V HN 0.011 nan 8.190 nan 0.000 0.428 11 E N 1.340 121.542 120.200 0.004 0.000 2.208 11 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 11 E C 2.006 178.610 176.600 0.006 0.000 0.988 11 E CA 1.423 57.826 56.400 0.004 0.000 0.828 11 E CB 0.182 29.884 29.700 0.003 0.000 0.763 11 E HN 1.007 nan 8.360 nan 0.000 0.478 12 S N 0.934 116.638 115.700 0.007 0.000 2.474 12 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 12 S C 1.154 175.761 174.600 0.011 0.000 0.997 12 S CA 0.307 58.512 58.200 0.008 0.000 0.949 12 S CB -0.191 63.012 63.200 0.006 0.000 0.766 12 S HN 0.221 nan 8.310 nan 0.000 0.517 13 A N 1.570 124.397 122.820 0.012 0.000 2.475 13 A HA 0.468 4.788 4.320 -0.000 0.000 0.239 13 A C 0.443 178.038 177.584 0.018 0.000 1.087 13 A CA 0.120 52.167 52.037 0.016 0.000 0.779 13 A CB -0.146 18.863 19.000 0.015 0.000 1.036 13 A HN 0.407 nan 8.150 nan 0.000 0.506 14 T N 1.369 115.937 114.554 0.023 0.000 2.797 14 T HA 0.448 4.798 4.350 -0.000 0.000 0.279 14 T C -0.012 174.707 174.700 0.032 0.000 0.991 14 T CA -0.232 61.885 62.100 0.028 0.000 0.979 14 T CB 1.112 69.999 68.868 0.033 0.000 0.943 14 T HN 0.613 nan 8.240 nan 0.000 0.444 15 T N 5.940 120.513 114.554 0.032 0.000 2.853 15 T HA 0.204 4.553 4.350 -0.000 0.000 0.298 15 T C -2.090 172.645 174.700 0.058 0.000 0.978 15 T CA -0.655 61.466 62.100 0.036 0.000 1.152 15 T CB 0.007 68.896 68.868 0.035 0.000 0.914 15 T HN 0.327 nan 8.240 nan 0.000 0.539 16 P HA 0.277 nan 4.420 nan 0.000 0.268 16 P C -0.483 176.951 177.300 0.223 0.000 1.204 16 P CA -0.103 63.071 63.100 0.123 0.000 0.768 16 P CB 0.453 32.191 31.700 0.063 0.000 0.842 17 M N 2.329 122.061 119.600 0.221 0.000 2.618 17 M HA 0.432 4.912 4.480 -0.000 0.000 0.281 17 M C -1.115 175.187 176.300 0.003 0.000 1.267 17 M CA -0.823 54.569 55.300 0.153 0.000 0.845 17 M CB 2.320 34.962 32.600 0.070 0.000 1.732 17 M HN 0.085 nan 8.290 nan 0.000 0.461 18 R N 0.658 121.054 120.500 -0.173 0.000 2.312 18 R HA 0.339 4.679 4.340 -0.000 0.000 0.311 18 R C 0.973 177.197 176.300 -0.128 0.000 1.004 18 R CA 0.161 56.097 56.100 -0.273 0.000 0.902 18 R CB 1.279 31.304 30.300 -0.459 0.000 1.073 18 R HN 1.049 nan 8.270 nan 0.000 0.457 19 G N 1.204 109.949 108.800 -0.091 0.000 2.479 19 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 19 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 19 G C 0.309 175.179 174.900 -0.050 0.000 1.115 19 G CA 1.058 46.128 45.100 -0.050 0.000 0.757 19 G HN 0.640 nan 8.290 nan 0.000 0.560 20 S N -2.529 113.129 115.700 -0.070 0.000 2.636 20 S HA 0.400 4.870 4.470 -0.000 0.000 0.268 20 S C 0.340 174.898 174.600 -0.072 0.000 1.159 20 S CA -0.482 57.684 58.200 -0.057 0.000 0.815 20 S CB 1.250 64.425 63.200 -0.043 0.000 1.130 20 S HN -0.086 nan 8.310 nan 0.000 0.471 21 E N 1.242 121.409 120.200 -0.054 0.000 2.077 21 E HA 0.022 4.371 4.350 -0.000 0.000 0.193 21 E C 1.820 178.384 176.600 -0.060 0.000 0.989 21 E CA 1.814 58.181 56.400 -0.054 0.000 0.800 21 E CB -1.060 28.618 29.700 -0.036 0.000 0.746 21 E HN 0.875 nan 8.360 nan 0.000 0.452 22 G N 0.764 109.534 108.800 -0.050 0.000 2.920 22 G HA2 0.192 4.151 3.960 -0.000 0.000 0.208 22 G HA3 0.192 4.151 3.960 -0.000 0.000 0.208 22 G C 0.570 175.436 174.900 -0.057 0.000 1.159 22 G CA 0.290 45.362 45.100 -0.046 0.000 0.784 22 G HN 0.320 nan 8.290 nan 0.000 0.535 23 A N 0.159 122.932 122.820 -0.079 0.000 2.520 23 A HA 0.551 4.871 4.320 -0.000 0.000 0.245 23 A C 1.599 179.119 177.584 -0.107 0.000 1.072 23 A CA 0.543 52.523 52.037 -0.095 0.000 0.761 23 A CB 0.615 19.538 19.000 -0.128 0.000 1.004 23 A HN 0.709 nan 8.150 nan 0.000 0.499 24 A N 2.407 125.185 122.820 -0.071 0.000 2.132 24 A HA 0.495 4.814 4.320 -0.000 0.000 0.213 24 A C 1.117 178.682 177.584 -0.033 0.000 1.154 24 A CA 1.130 53.140 52.037 -0.045 0.000 0.753 24 A CB -0.223 18.765 19.000 -0.020 0.000 0.826 24 A HN 1.635 nan 8.150 nan 0.000 0.469 25 G N -2.084 106.680 108.800 -0.060 0.000 2.694 25 G HA2 0.527 4.486 3.960 -0.000 0.000 0.290 25 G HA3 0.527 4.486 3.960 -0.000 0.000 0.290 25 G C -1.541 173.328 174.900 -0.053 0.000 1.386 25 G CA -0.597 44.520 45.100 0.029 0.000 0.872 25 G HN 0.037 nan 8.290 nan 0.000 0.475 26 Y N 1.084 121.377 120.300 -0.012 0.000 2.335 26 Y HA 0.298 4.848 4.550 -0.000 0.000 0.339 26 Y C 0.406 176.307 175.900 0.002 0.000 0.987 26 Y CA -1.377 56.721 58.100 -0.004 0.000 1.140 26 Y CB 0.956 39.413 38.460 -0.004 0.000 1.173 26 Y HN 0.319 nan 8.280 nan 0.000 0.486 27 D N 3.454 123.929 120.400 0.124 0.000 2.478 27 D HA 0.028 4.668 4.640 -0.000 0.000 0.234 27 D C -0.205 176.151 176.300 0.094 0.000 1.154 27 D CA 0.698 54.750 54.000 0.087 0.000 0.874 27 D CB 1.071 41.907 40.800 0.060 0.000 1.198 27 D HN 0.257 nan 8.370 nan 0.000 0.455 28 I N 1.735 122.349 120.570 0.074 0.000 2.437 28 I HA 0.065 4.235 4.170 -0.000 0.000 0.279 28 I C 0.206 176.357 176.117 0.057 0.000 1.028 28 I CA -0.476 60.862 61.300 0.063 0.000 1.142 28 I CB 0.617 38.651 38.000 0.056 0.000 1.266 28 I HN 0.020 nan 8.210 nan 0.000 0.461 29 S N 3.478 119.209 115.700 0.052 0.000 2.592 29 S HA 0.252 4.721 4.470 -0.000 0.000 0.271 29 S C 0.490 175.116 174.600 0.044 0.000 1.326 29 S CA -0.290 57.938 58.200 0.047 0.000 1.024 29 S CB 1.308 64.532 63.200 0.041 0.000 0.921 29 S HN 0.639 nan 8.310 nan 0.000 0.527 30 S N 1.004 116.730 115.700 0.043 0.000 2.489 30 S HA 0.229 4.698 4.470 -0.000 0.000 0.277 30 S C 0.359 174.975 174.600 0.026 0.000 1.230 30 S CA -0.686 57.536 58.200 0.037 0.000 1.053 30 S CB 0.837 64.061 63.200 0.039 0.000 0.955 30 S HN 0.547 nan 8.310 nan 0.000 0.488 31 V N 4.983 124.911 119.914 0.024 0.000 3.514 31 V HA 0.312 4.431 4.120 -0.000 0.000 0.301 31 V C 0.102 176.203 176.094 0.011 0.000 1.346 31 V CA 0.593 62.904 62.300 0.017 0.000 1.156 31 V CB -1.185 30.649 31.823 0.019 0.000 1.029 31 V HN 0.920 nan 8.190 nan 0.000 0.428 32 E N -1.573 118.633 120.200 0.010 0.000 2.433 32 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 32 E C -1.764 174.832 176.600 -0.007 0.000 0.976 32 E CA -1.019 55.383 56.400 0.003 0.000 0.793 32 E CB 1.279 30.983 29.700 0.007 0.000 1.311 32 E HN -0.030 nan 8.360 nan 0.000 0.460 33 D N 0.863 121.254 120.400 -0.016 0.000 2.249 33 D HA 0.513 5.153 4.640 -0.000 0.000 0.246 33 D C -1.116 175.166 176.300 -0.030 0.000 1.114 33 D CA -0.234 53.746 54.000 -0.032 0.000 0.854 33 D CB 1.817 42.596 40.800 -0.036 0.000 1.132 33 D HN 0.325 nan 8.370 nan 0.000 0.461 34 V N 2.276 122.165 119.914 -0.042 0.000 3.242 34 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 34 V C -1.618 174.444 176.094 -0.053 0.000 1.352 34 V CA -0.595 61.687 62.300 -0.030 0.000 1.052 34 V CB 2.474 34.295 31.823 -0.002 0.000 1.101 34 V HN 0.218 nan 8.190 nan 0.000 0.446 35 V N 4.520 124.413 119.914 -0.035 0.000 2.409 35 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 35 V C -0.261 175.838 176.094 0.008 0.000 1.020 35 V CA -0.585 61.689 62.300 -0.043 0.000 0.848 35 V CB 1.845 33.639 31.823 -0.049 0.000 0.990 35 V HN 0.670 nan 8.190 nan 0.000 0.430 36 V N 8.880 128.824 119.914 0.050 0.000 2.387 36 V HA 0.220 4.339 4.120 -0.000 0.000 0.260 36 V C -1.659 174.466 176.094 0.052 0.000 1.054 36 V CA -1.354 60.995 62.300 0.081 0.000 0.967 36 V CB 0.890 32.802 31.823 0.147 0.000 1.036 36 V HN 0.720 nan 8.190 nan 0.000 0.481 37 P HA 0.142 nan 4.420 nan 0.000 0.270 37 P C -0.193 177.109 177.300 0.004 0.000 1.223 37 P CA -0.190 62.920 63.100 0.017 0.000 0.785 37 P CB 0.877 32.589 31.700 0.020 0.000 0.923 38 A N 4.009 126.827 122.820 -0.003 0.000 2.540 38 A HA 0.197 4.517 4.320 -0.000 0.000 0.239 38 A C 1.315 178.880 177.584 -0.031 0.000 1.061 38 A CA 0.105 52.127 52.037 -0.025 0.000 0.758 38 A CB -0.842 18.151 19.000 -0.013 0.000 0.991 38 A HN 0.701 nan 8.150 nan 0.000 0.502 39 M N -0.371 119.172 119.600 -0.095 0.000 2.703 39 M HA -0.195 4.284 4.480 -0.000 0.000 0.186 39 M C 0.548 176.898 176.300 0.082 0.000 0.582 39 M CA 1.390 56.654 55.300 -0.060 0.000 0.578 39 M CB -2.561 30.054 32.600 0.025 0.000 2.115 39 M HN 1.128 nan 8.290 nan 0.000 0.611 40 G N 0.291 109.116 108.800 0.042 0.000 2.714 40 G HA2 0.839 4.799 3.960 -0.000 0.000 0.292 40 G HA3 0.839 4.799 3.960 -0.000 0.000 0.292 40 G C -0.214 174.800 174.900 0.190 0.000 1.308 40 G CA -0.811 44.377 45.100 0.146 0.000 0.964 40 G HN 0.453 nan 8.290 nan 0.000 0.484 41 R N -1.333 119.283 120.500 0.193 0.000 2.923 41 R HA 0.864 5.203 4.340 -0.000 0.000 0.252 41 R C -1.168 175.192 176.300 0.100 0.000 1.130 41 R CA -0.836 55.369 56.100 0.175 0.000 1.043 41 R CB 1.756 32.160 30.300 0.174 0.000 1.205 41 R HN 0.360 nan 8.270 nan 0.000 0.495 42 I N -0.777 119.846 120.570 0.089 0.000 2.984 42 I HA 0.323 4.492 4.170 -0.000 0.000 0.303 42 I C -1.265 174.887 176.117 0.059 0.000 1.381 42 I CA -0.824 60.515 61.300 0.065 0.000 0.988 42 I CB 2.397 40.434 38.000 0.063 0.000 1.307 42 I HN 0.965 nan 8.210 nan 0.000 0.460 43 A N 5.075 127.923 122.820 0.047 0.000 2.786 43 A HA 0.609 4.928 4.320 -0.000 0.000 0.346 43 A C -0.372 177.237 177.584 0.043 0.000 1.265 43 A CA -0.432 51.631 52.037 0.043 0.000 0.858 43 A CB 0.049 19.071 19.000 0.036 0.000 1.118 43 A HN 0.346 nan 8.150 nan 0.000 0.482 44 V N 1.522 121.465 119.914 0.048 0.000 2.763 44 V HA 0.109 4.229 4.120 -0.000 0.000 0.306 44 V C 1.019 177.139 176.094 0.043 0.000 1.059 44 V CA 0.243 62.571 62.300 0.046 0.000 1.138 44 V CB 1.095 32.951 31.823 0.055 0.000 0.940 44 V HN 0.758 nan 8.190 nan 0.000 0.489 45 S N 2.242 117.965 115.700 0.038 0.000 2.616 45 S HA 0.403 4.873 4.470 -0.000 0.000 0.277 45 S C 1.023 175.645 174.600 0.038 0.000 1.234 45 S CA 0.037 58.260 58.200 0.038 0.000 1.028 45 S CB 1.478 64.697 63.200 0.031 0.000 0.988 45 S HN 1.040 nan 8.310 nan 0.000 0.522 46 T N -1.878 112.701 114.554 0.041 0.000 3.004 46 T HA 0.339 4.689 4.350 -0.000 0.000 0.266 46 T C 1.225 175.944 174.700 0.032 0.000 0.986 46 T CA 0.433 62.556 62.100 0.038 0.000 0.902 46 T CB -0.051 68.843 68.868 0.044 0.000 1.118 46 T HN 1.108 nan 8.240 nan 0.000 0.522 47 G N 2.552 111.370 108.800 0.029 0.000 2.321 47 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.287 47 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.287 47 G C 0.062 174.972 174.900 0.018 0.000 1.018 47 G CA 0.850 45.962 45.100 0.021 0.000 0.855 47 G HN 1.273 nan 8.290 nan 0.000 0.507 48 I N -3.264 117.320 120.570 0.024 0.000 2.894 48 I HA 0.871 5.041 4.170 -0.000 0.000 0.302 48 I C -0.205 175.925 176.117 0.021 0.000 1.188 48 I CA -0.740 60.570 61.300 0.017 0.000 1.014 48 I CB 2.418 40.428 38.000 0.017 0.000 1.242 48 I HN 0.335 nan 8.210 nan 0.000 0.430 49 S N 5.287 120.986 115.700 -0.001 0.000 2.536 49 S HA 0.903 5.373 4.470 -0.000 0.000 0.298 49 S C -0.509 174.086 174.600 -0.008 0.000 1.083 49 S CA -0.647 57.543 58.200 -0.017 0.000 0.995 49 S CB 2.007 65.164 63.200 -0.071 0.000 1.058 49 S HN 0.956 nan 8.310 nan 0.000 0.488 50 I N -1.431 119.146 120.570 0.011 0.000 3.095 50 I HA 0.720 4.889 4.170 -0.000 0.000 0.310 50 I C -1.029 175.096 176.117 0.012 0.000 1.196 50 I CA -1.332 59.968 61.300 0.001 0.000 0.985 50 I CB 2.404 40.400 38.000 -0.006 0.000 1.250 50 I HN 0.815 nan 8.210 nan 0.000 0.446 51 R N 3.811 124.306 120.500 -0.009 0.000 2.545 51 R HA 0.532 4.872 4.340 -0.000 0.000 0.289 51 R C -1.097 175.194 176.300 -0.015 0.000 1.327 51 R CA -0.585 55.516 56.100 0.002 0.000 1.040 51 R CB 1.509 31.805 30.300 -0.006 0.000 1.176 51 R HN 0.768 nan 8.270 nan 0.000 0.518 52 V N 2.253 122.163 119.914 -0.007 0.000 2.843 52 V HA 0.413 4.532 4.120 -0.000 0.000 0.305 52 V C -1.858 174.229 176.094 -0.012 0.000 1.065 52 V CA -1.357 60.925 62.300 -0.031 0.000 1.116 52 V CB 0.167 31.974 31.823 -0.027 0.000 0.968 52 V HN 0.620 nan 8.190 nan 0.000 0.487 53 P HA 0.129 nan 4.420 nan 0.000 0.270 53 P C -0.659 176.650 177.300 0.015 0.000 1.227 53 P CA -0.039 63.060 63.100 -0.001 0.000 0.788 53 P CB 0.405 32.104 31.700 -0.001 0.000 0.926 54 D N -1.022 119.390 120.400 0.019 0.000 2.344 54 D HA 0.396 5.036 4.640 -0.000 0.000 0.244 54 D C 1.486 177.806 176.300 0.033 0.000 1.134 54 D CA 0.838 54.855 54.000 0.028 0.000 0.930 54 D CB -0.199 40.615 40.800 0.023 0.000 1.175 54 D HN 0.689 nan 8.370 nan 0.000 0.437 55 G N -0.148 108.677 108.800 0.042 0.000 2.225 55 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 55 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 55 G C 0.629 175.569 174.900 0.067 0.000 0.988 55 G CA 0.776 45.903 45.100 0.046 0.000 0.625 55 G HN 0.875 nan 8.290 nan 0.000 0.527 56 T N -2.028 112.570 114.554 0.073 0.000 2.804 56 T HA 0.810 5.159 4.350 -0.000 0.000 0.272 56 T C -0.426 174.379 174.700 0.174 0.000 0.986 56 T CA -0.039 62.120 62.100 0.098 0.000 0.999 56 T CB 2.469 71.355 68.868 0.029 0.000 1.307 56 T HN 1.751 nan 8.240 nan 0.000 0.586 57 Y N -1.858 118.447 120.300 0.008 0.000 2.609 57 Y HA 0.706 5.256 4.550 0.000 0.000 0.336 57 Y C -0.576 175.325 175.900 0.002 0.000 1.129 57 Y CA -1.356 56.746 58.100 0.004 0.000 1.040 57 Y CB 0.852 39.313 38.460 0.001 0.000 1.310 57 Y HN 0.977 nan 8.280 nan 0.000 0.460 58 G N 3.259 112.001 108.800 -0.096 0.000 2.325 58 G HA2 0.508 4.468 3.960 -0.000 0.000 0.298 58 G HA3 0.508 4.468 3.960 -0.000 0.000 0.298 58 G C -1.378 173.348 174.900 -0.292 0.000 1.134 58 G CA -1.000 43.959 45.100 -0.235 0.000 0.876 58 G HN 0.801 nan 8.290 nan 0.000 0.452 59 R N 3.371 123.618 120.500 -0.422 0.000 2.437 59 R HA 0.313 4.653 4.340 -0.000 0.000 0.310 59 R C -0.555 175.706 176.300 -0.064 0.000 0.955 59 R CA -0.874 55.114 56.100 -0.187 0.000 0.851 59 R CB 0.994 31.142 30.300 -0.252 0.000 1.161 59 R HN 0.302 nan 8.270 nan 0.000 0.446 60 I N 4.285 124.857 120.570 0.004 0.000 2.347 60 I HA 0.198 4.368 4.170 -0.000 0.000 0.294 60 I C 0.480 176.612 176.117 0.025 0.000 1.090 60 I CA -0.050 61.259 61.300 0.014 0.000 1.314 60 I CB 0.440 38.453 38.000 0.022 0.000 1.423 60 I HN 0.593 nan 8.210 nan 0.000 0.503 61 A N 10.280 133.113 122.820 0.022 0.000 2.312 61 A HA 0.840 5.160 4.320 -0.000 0.000 0.328 61 A C -2.277 175.326 177.584 0.030 0.000 1.158 61 A CA -1.406 50.647 52.037 0.027 0.000 0.821 61 A CB 0.891 19.903 19.000 0.020 0.000 1.170 61 A HN 0.455 nan 8.150 nan 0.000 0.490 62 P HA 0.289 nan 4.420 nan 0.000 0.277 62 P C -1.007 176.309 177.300 0.027 0.000 1.276 62 P CA -0.250 62.868 63.100 0.029 0.000 0.788 62 P CB 0.585 32.302 31.700 0.029 0.000 1.114 63 R N -0.171 120.345 120.500 0.027 0.000 2.480 63 R HA 0.259 4.599 4.340 -0.000 0.000 0.306 63 R C 1.641 177.959 176.300 0.029 0.000 0.958 63 R CA -0.417 55.701 56.100 0.029 0.000 0.861 63 R CB 1.192 31.515 30.300 0.039 0.000 1.171 63 R HN 0.469 nan 8.270 nan 0.000 0.445 64 S N 2.204 117.919 115.700 0.025 0.000 2.378 64 S HA -0.268 4.201 4.470 -0.000 0.000 0.229 64 S C 2.011 176.650 174.600 0.066 0.000 1.052 64 S CA 1.526 59.744 58.200 0.030 0.000 1.084 64 S CB -0.808 62.391 63.200 -0.001 0.000 0.950 64 S HN 0.843 nan 8.310 nan 0.000 0.440 65 G N 2.641 111.478 108.800 0.062 0.000 2.672 65 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 65 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 65 G C 1.335 176.259 174.900 0.040 0.000 1.238 65 G CA 1.490 46.638 45.100 0.079 0.000 0.791 65 G HN 0.483 nan 8.290 nan 0.000 0.606 66 L N 1.406 122.655 121.223 0.042 0.000 2.127 66 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 66 L C 3.237 180.068 176.870 -0.065 0.000 1.089 66 L CA 1.842 56.684 54.840 0.003 0.000 0.757 66 L CB -0.732 41.302 42.059 -0.043 0.000 0.899 66 L HN 0.330 nan 8.230 nan 0.000 0.434 67 A N -1.723 121.085 122.820 -0.021 0.000 1.898 67 A HA -0.189 4.131 4.320 -0.000 0.000 0.214 67 A C 2.252 179.834 177.584 -0.003 0.000 1.183 67 A CA 1.085 53.113 52.037 -0.014 0.000 0.622 67 A CB -0.769 18.244 19.000 0.022 0.000 0.824 67 A HN 0.417 nan 8.150 nan 0.000 0.444 68 Y N 0.976 121.210 120.300 -0.110 0.000 2.092 68 Y HA -0.125 4.425 4.550 -0.001 0.000 0.282 68 Y C 2.209 177.986 175.900 -0.204 0.000 1.126 68 Y CA 2.157 60.182 58.100 -0.125 0.000 1.111 68 Y CB -0.539 37.858 38.460 -0.105 0.000 0.987 68 Y HN 0.235 nan 8.280 nan 0.000 0.489 69 K N -0.964 119.079 120.400 -0.596 0.000 2.002 69 K HA -0.179 4.140 4.320 -0.000 0.000 0.209 69 K C 1.402 177.431 176.600 -0.952 0.000 1.048 69 K CA 2.165 57.875 56.287 -0.962 0.000 0.930 69 K CB -0.435 31.382 32.500 -1.138 0.000 0.714 69 K HN 0.415 nan 8.250 nan 0.000 0.438 70 Y N -0.313 119.861 120.300 -0.211 0.000 2.555 70 Y HA 0.256 4.806 4.550 -0.001 0.000 0.259 70 Y C 0.923 176.690 175.900 -0.223 0.000 1.179 70 Y CA -0.235 57.735 58.100 -0.217 0.000 1.230 70 Y CB 0.858 39.116 38.460 -0.337 0.000 1.146 70 Y HN 0.188 nan 8.280 nan 0.000 0.526 71 G N 1.568 110.289 108.800 -0.132 0.000 2.341 71 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.292 71 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.292 71 G C -0.154 174.679 174.900 -0.113 0.000 1.021 71 G CA -0.036 45.002 45.100 -0.103 0.000 0.905 71 G HN 0.240 nan 8.290 nan 0.000 0.508 72 I N 1.101 121.596 120.570 -0.124 0.000 2.294 72 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 72 I C 0.641 176.732 176.117 -0.043 0.000 1.098 72 I CA -1.006 60.215 61.300 -0.131 0.000 1.277 72 I CB 0.517 38.382 38.000 -0.225 0.000 1.434 72 I HN 0.120 nan 8.210 nan 0.000 0.498 73 D N 5.713 126.116 120.400 0.005 0.000 2.377 73 D HA 0.309 4.949 4.640 -0.000 0.000 0.245 73 D C -0.635 175.722 176.300 0.095 0.000 1.196 73 D CA -0.103 53.950 54.000 0.090 0.000 0.962 73 D CB 1.676 42.616 40.800 0.232 0.000 1.127 73 D HN 0.151 nan 8.370 nan 0.000 0.471 74 V N 3.214 123.180 119.914 0.087 0.000 2.398 74 V HA 0.245 4.364 4.120 -0.000 0.000 0.282 74 V C 0.111 176.240 176.094 0.059 0.000 1.014 74 V CA -0.673 61.668 62.300 0.069 0.000 0.838 74 V CB 0.957 32.809 31.823 0.049 0.000 1.018 74 V HN 0.400 nan 8.190 nan 0.000 0.432 75 L N 3.689 124.947 121.223 0.058 0.000 2.466 75 L HA 0.673 5.012 4.340 -0.000 0.000 0.257 75 L C 1.445 178.323 176.870 0.013 0.000 1.189 75 L CA 0.626 55.479 54.840 0.022 0.000 0.813 75 L CB 0.590 42.651 42.059 0.003 0.000 1.118 75 L HN 0.829 nan 8.230 nan 0.000 0.471 76 A N 1.885 124.703 122.820 -0.003 0.000 5.218 76 A HA -0.215 4.105 4.320 -0.000 0.000 0.318 76 A C 1.407 178.998 177.584 0.013 0.000 1.887 76 A CA 2.100 54.134 52.037 -0.006 0.000 0.712 76 A CB -2.082 16.908 19.000 -0.016 0.000 1.343 76 A HN 1.955 nan 8.150 nan 0.000 0.377 77 G N -3.918 104.889 108.800 0.012 0.000 2.213 77 G HA2 0.054 4.014 3.960 -0.000 0.000 0.236 77 G HA3 0.054 4.014 3.960 -0.000 0.000 0.236 77 G C 0.549 175.491 174.900 0.071 0.000 0.991 77 G CA 0.769 45.890 45.100 0.034 0.000 0.629 77 G HN 2.027 nan 8.290 nan 0.000 0.517 78 V N 3.278 123.232 119.914 0.067 0.000 2.405 78 V HA 0.415 4.535 4.120 -0.000 0.000 0.264 78 V C 0.483 176.613 176.094 0.060 0.000 1.048 78 V CA -0.382 62.002 62.300 0.139 0.000 0.966 78 V CB 1.107 32.939 31.823 0.016 0.000 1.015 78 V HN 0.268 nan 8.190 nan 0.000 0.477 79 I N 4.283 124.935 120.570 0.136 0.000 2.337 79 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 79 I C 0.157 176.343 176.117 0.115 0.000 1.041 79 I CA -0.696 60.618 61.300 0.025 0.000 1.199 79 I CB 0.785 38.793 38.000 0.013 0.000 1.370 79 I HN 0.575 nan 8.210 nan 0.000 0.470 80 D N 3.125 123.557 120.400 0.054 0.000 2.372 80 D HA 0.077 4.717 4.640 -0.000 0.000 0.243 80 D C 1.534 177.919 176.300 0.142 0.000 1.121 80 D CA 0.038 54.100 54.000 0.102 0.000 0.898 80 D CB 1.025 41.862 40.800 0.062 0.000 1.202 80 D HN 0.568 nan 8.370 nan 0.000 0.428 81 S N 1.533 117.304 115.700 0.119 0.000 2.374 81 S HA -0.277 4.193 4.470 -0.000 0.000 0.227 81 S C 1.322 175.978 174.600 0.093 0.000 1.037 81 S CA 1.436 59.693 58.200 0.096 0.000 1.024 81 S CB -0.337 62.908 63.200 0.074 0.000 0.861 81 S HN 0.658 nan 8.310 nan 0.000 0.456 82 D N -0.599 119.859 120.400 0.096 0.000 2.349 82 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 82 D C 0.258 176.629 176.300 0.119 0.000 1.029 82 D CA -0.361 53.688 54.000 0.081 0.000 0.879 82 D CB -0.850 39.987 40.800 0.063 0.000 0.906 82 D HN 0.549 nan 8.370 nan 0.000 0.528 83 Y N 1.779 122.087 120.300 0.014 0.000 2.544 83 Y HA 0.207 4.757 4.550 -0.001 0.000 0.330 83 Y C 0.702 176.606 175.900 0.006 0.000 1.136 83 Y CA -0.286 57.820 58.100 0.011 0.000 1.417 83 Y CB 0.648 39.118 38.460 0.017 0.000 1.229 83 Y HN -0.235 nan 8.280 nan 0.000 0.532 84 R N 4.117 124.301 120.500 -0.527 0.000 2.508 84 R HA 0.280 4.619 4.340 -0.000 0.000 0.300 84 R C 0.539 176.451 176.300 -0.646 0.000 0.970 84 R CA 0.304 56.133 56.100 -0.452 0.000 1.102 84 R CB 0.297 30.467 30.300 -0.217 0.000 1.246 84 R HN 0.832 nan 8.270 nan 0.000 0.539 85 G N 0.156 108.118 108.800 -1.396 0.000 2.532 85 G HA2 0.165 4.125 3.960 -0.000 0.000 0.291 85 G HA3 0.165 4.125 3.960 -0.000 0.000 0.291 85 G C -0.743 173.918 174.900 -0.398 0.000 1.349 85 G CA -0.416 44.206 45.100 -0.797 0.000 1.038 85 G HN 0.085 nan 8.290 nan 0.000 0.518 86 E N -0.815 119.367 120.200 -0.030 0.000 2.338 86 E HA 0.250 4.600 4.350 -0.000 0.000 0.272 86 E C -0.369 176.390 176.600 0.265 0.000 1.029 86 E CA -0.469 55.983 56.400 0.086 0.000 0.872 86 E CB 0.982 30.721 29.700 0.065 0.000 1.015 86 E HN 0.048 nan 8.360 nan 0.000 0.417 87 V N 5.657 125.700 119.914 0.215 0.000 2.439 87 V HA 0.093 4.212 4.120 -0.000 0.000 0.271 87 V C 0.197 176.356 176.094 0.109 0.000 1.040 87 V CA 0.327 62.743 62.300 0.194 0.000 1.002 87 V CB 0.506 32.403 31.823 0.123 0.000 1.000 87 V HN 0.590 nan 8.190 nan 0.000 0.477 88 K N 3.871 124.319 120.400 0.080 0.000 2.292 88 K HA 0.616 4.935 4.320 -0.000 0.000 0.257 88 K C -1.111 175.509 176.600 0.034 0.000 0.940 88 K CA -0.744 55.576 56.287 0.055 0.000 0.811 88 K CB 2.411 34.945 32.500 0.056 0.000 1.120 88 K HN 0.425 nan 8.250 nan 0.000 0.428 89 V N 5.029 124.967 119.914 0.040 0.000 2.383 89 V HA 0.282 4.401 4.120 -0.000 0.000 0.275 89 V C 0.116 176.236 176.094 0.044 0.000 1.036 89 V CA -0.583 61.741 62.300 0.040 0.000 0.889 89 V CB 0.797 32.648 31.823 0.048 0.000 0.985 89 V HN 0.639 nan 8.190 nan 0.000 0.459 90 I N 6.760 127.354 120.570 0.040 0.000 2.287 90 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 90 I C -0.382 175.777 176.117 0.069 0.000 1.069 90 I CA -0.081 61.248 61.300 0.049 0.000 1.237 90 I CB 0.634 38.653 38.000 0.033 0.000 1.418 90 I HN 0.375 nan 8.210 nan 0.000 0.481 91 L N 7.056 128.329 121.223 0.084 0.000 2.295 91 L HA 0.442 4.782 4.340 -0.000 0.000 0.285 91 L C -0.667 176.295 176.870 0.153 0.000 1.035 91 L CA -0.779 54.120 54.840 0.100 0.000 0.806 91 L CB 1.248 43.355 42.059 0.079 0.000 1.214 91 L HN 0.478 nan 8.230 nan 0.000 0.426 92 Y N 3.335 123.643 120.300 0.013 0.000 2.377 92 Y HA 0.373 4.923 4.550 0.000 0.000 0.339 92 Y C -0.262 175.644 175.900 0.010 0.000 1.011 92 Y CA -0.738 57.370 58.100 0.013 0.000 1.093 92 Y CB 1.551 40.016 38.460 0.007 0.000 1.201 92 Y HN 0.531 nan 8.280 nan 0.000 0.455 93 N N 3.431 121.799 118.700 -0.553 0.000 2.439 93 N HA 0.066 4.805 4.740 -0.000 0.000 0.249 93 N C 0.346 175.308 175.510 -0.913 0.000 1.003 93 N CA 0.229 52.971 53.050 -0.513 0.000 0.942 93 N CB 1.483 39.836 38.487 -0.224 0.000 1.115 93 N HN 0.916 nan 8.380 nan 0.000 0.505 94 T N -0.992 113.179 114.554 -0.639 0.000 3.129 94 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 94 T C 1.038 175.616 174.700 -0.203 0.000 1.117 94 T CA 0.151 61.985 62.100 -0.443 0.000 1.034 94 T CB -0.245 68.522 68.868 -0.168 0.000 0.968 94 T HN 0.491 nan 8.240 nan 0.000 0.526 95 T N -1.113 113.334 114.554 -0.177 0.000 2.922 95 T HA 0.494 4.844 4.350 -0.000 0.000 0.281 95 T C 0.133 174.795 174.700 -0.064 0.000 1.005 95 T CA -0.839 61.209 62.100 -0.087 0.000 0.982 95 T CB 1.634 70.470 68.868 -0.053 0.000 1.158 95 T HN -0.100 nan 8.240 nan 0.000 0.566 96 E N 0.251 120.433 120.200 -0.030 0.000 2.423 96 E HA 0.269 4.619 4.350 -0.000 0.000 0.198 96 E C -0.341 176.257 176.600 -0.004 0.000 1.038 96 E CA -0.083 56.307 56.400 -0.016 0.000 1.011 96 E CB 0.168 29.863 29.700 -0.008 0.000 1.118 96 E HN 0.428 nan 8.360 nan 0.000 0.451 97 R N 1.049 121.550 120.500 0.002 0.000 2.502 97 R HA 0.186 4.526 4.340 -0.000 0.000 0.298 97 R C -0.874 175.445 176.300 0.031 0.000 1.018 97 R CA -0.648 55.464 56.100 0.020 0.000 0.899 97 R CB 1.328 31.652 30.300 0.040 0.000 1.181 97 R HN -0.090 nan 8.270 nan 0.000 0.444 98 D N 1.715 122.124 120.400 0.016 0.000 2.478 98 D HA -0.137 4.503 4.640 -0.000 0.000 0.234 98 D C -0.763 175.559 176.300 0.037 0.000 1.154 98 D CA 0.964 54.973 54.000 0.016 0.000 0.874 98 D CB 0.500 41.291 40.800 -0.015 0.000 1.198 98 D HN 0.372 nan 8.370 nan 0.000 0.455 99 Y N 1.531 121.777 120.300 -0.089 0.000 2.331 99 Y HA 0.428 4.978 4.550 -0.001 0.000 0.334 99 Y C -0.663 175.162 175.900 -0.125 0.000 0.960 99 Y CA -0.874 57.139 58.100 -0.145 0.000 1.130 99 Y CB 0.651 39.030 38.460 -0.135 0.000 1.164 99 Y HN 0.240 nan 8.280 nan 0.000 0.458 100 I N 7.249 127.330 120.570 -0.816 0.000 2.428 100 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 100 I C -0.525 175.137 176.117 -0.759 0.000 1.019 100 I CA -0.227 60.712 61.300 -0.602 0.000 1.351 100 I CB 1.094 38.860 38.000 -0.390 0.000 1.412 100 I HN 0.548 nan 8.210 nan 0.000 0.513 101 I N 6.146 126.496 120.570 -0.367 0.000 2.466 101 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 101 I C -0.628 175.417 176.117 -0.120 0.000 1.026 101 I CA -0.761 60.413 61.300 -0.209 0.000 1.078 101 I CB 1.700 39.674 38.000 -0.044 0.000 1.249 101 I HN 0.505 nan 8.210 nan 0.000 0.429 102 K N 4.982 125.327 120.400 -0.092 0.000 2.166 102 K HA 0.494 4.813 4.320 -0.000 0.000 0.245 102 K C -0.732 175.853 176.600 -0.024 0.000 0.967 102 K CA -1.007 55.245 56.287 -0.058 0.000 0.863 102 K CB 1.111 33.576 32.500 -0.058 0.000 1.107 102 K HN 0.311 nan 8.250 nan 0.000 0.436 103 K N 1.014 121.404 120.400 -0.017 0.000 2.453 103 K HA 0.051 4.371 4.320 -0.000 0.000 0.280 103 K C 0.721 177.322 176.600 0.002 0.000 1.045 103 K CA 0.923 57.208 56.287 -0.003 0.000 1.059 103 K CB 0.176 32.674 32.500 -0.003 0.000 0.901 103 K HN 0.926 nan 8.250 nan 0.000 0.475 104 G N 2.842 111.649 108.800 0.012 0.000 2.339 104 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.209 104 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.209 104 G C -0.226 174.691 174.900 0.027 0.000 1.015 104 G CA -0.524 44.587 45.100 0.018 0.000 0.635 104 G HN 0.633 nan 8.290 nan 0.000 0.499 105 D N 1.393 121.810 120.400 0.027 0.000 2.472 105 D HA 0.274 4.914 4.640 -0.000 0.000 0.237 105 D C 0.895 177.232 176.300 0.062 0.000 1.141 105 D CA 0.314 54.342 54.000 0.047 0.000 0.875 105 D CB 0.424 41.255 40.800 0.051 0.000 1.192 105 D HN 0.364 nan 8.370 nan 0.000 0.450 106 R N 2.332 122.875 120.500 0.071 0.000 2.248 106 R HA 0.172 4.512 4.340 -0.000 0.000 0.337 106 R C 1.390 177.740 176.300 0.085 0.000 1.106 106 R CA -0.194 55.948 56.100 0.070 0.000 0.959 106 R CB 0.202 30.540 30.300 0.063 0.000 1.075 106 R HN 0.515 nan 8.270 nan 0.000 0.480 107 I N -1.156 119.463 120.570 0.083 0.000 3.251 107 I HA 0.231 4.401 4.170 -0.000 0.000 0.277 107 I C 0.678 176.835 176.117 0.066 0.000 1.268 107 I CA 0.371 61.724 61.300 0.088 0.000 1.449 107 I CB 0.184 38.237 38.000 0.089 0.000 1.083 107 I HN 0.423 nan 8.210 nan 0.000 0.464 108 A N 1.208 124.064 122.820 0.060 0.000 2.573 108 A HA 0.662 4.982 4.320 -0.000 0.000 0.310 108 A C -1.612 176.004 177.584 0.054 0.000 1.142 108 A CA -0.540 51.528 52.037 0.051 0.000 0.620 108 A CB 0.724 19.752 19.000 0.047 0.000 1.382 108 A HN 0.412 nan 8.150 nan 0.000 0.545 109 Q N -0.380 119.450 119.800 0.051 0.000 2.340 109 Q HA 0.716 5.056 4.340 -0.000 0.000 0.276 109 Q C -2.032 174.005 176.000 0.061 0.000 1.048 109 Q CA -0.770 55.071 55.803 0.064 0.000 0.832 109 Q CB 1.883 30.651 28.738 0.051 0.000 1.373 109 Q HN 0.928 nan 8.270 nan 0.000 0.409 110 L N 3.202 124.484 121.223 0.098 0.000 2.272 110 L HA 0.579 4.918 4.340 -0.000 0.000 0.289 110 L C -1.487 175.450 176.870 0.110 0.000 1.032 110 L CA -0.464 54.413 54.840 0.062 0.000 0.810 110 L CB 1.210 43.278 42.059 0.016 0.000 1.205 110 L HN 0.745 nan 8.230 nan 0.000 0.422 111 I N 6.138 126.713 120.570 0.007 0.000 2.406 111 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 111 I C -0.533 175.516 176.117 -0.114 0.000 0.999 111 I CA -0.566 60.733 61.300 -0.001 0.000 1.124 111 I CB 1.611 39.592 38.000 -0.033 0.000 1.289 111 I HN 0.448 nan 8.210 nan 0.000 0.441 112 L N 7.113 128.303 121.223 -0.054 0.000 2.387 112 L HA 0.280 4.619 4.340 -0.000 0.000 0.267 112 L C 0.165 176.966 176.870 -0.115 0.000 1.197 112 L CA -0.307 54.460 54.840 -0.121 0.000 1.070 112 L CB -0.651 41.383 42.059 -0.041 0.000 1.349 112 L HN 0.561 nan 8.230 nan 0.000 0.422 113 E N 2.782 122.840 120.200 -0.236 0.000 2.316 113 E HA 0.135 4.485 4.350 -0.000 0.000 0.275 113 E C -0.487 176.136 176.600 0.037 0.000 1.029 113 E CA -0.375 55.972 56.400 -0.088 0.000 0.871 113 E CB 0.825 30.487 29.700 -0.063 0.000 1.022 113 E HN 0.480 nan 8.360 nan 0.000 0.418 114 Q N 2.782 122.619 119.800 0.062 0.000 2.313 114 Q HA 0.348 4.688 4.340 -0.000 0.000 0.266 114 Q C 0.223 176.291 176.000 0.114 0.000 0.989 114 Q CA 0.162 56.013 55.803 0.080 0.000 0.890 114 Q CB 0.649 29.418 28.738 0.052 0.000 1.200 114 Q HN 0.526 nan 8.270 nan 0.000 0.396 115 I N -2.015 118.625 120.570 0.116 0.000 3.343 115 I HA 0.809 4.979 4.170 -0.000 0.000 0.315 115 I C -1.244 174.906 176.117 0.055 0.000 1.153 115 I CA -1.328 60.029 61.300 0.094 0.000 0.952 115 I CB 2.089 40.155 38.000 0.110 0.000 1.287 115 I HN 0.352 nan 8.210 nan 0.000 0.472 116 V N 1.322 121.255 119.914 0.032 0.000 2.623 116 V HA 0.579 4.699 4.120 -0.000 0.000 0.304 116 V C -0.456 175.644 176.094 0.009 0.000 1.054 116 V CA 0.119 62.431 62.300 0.021 0.000 0.882 116 V CB 2.179 34.013 31.823 0.018 0.000 1.002 116 V HN 0.959 nan 8.190 nan 0.000 0.424 117 T N 5.027 119.586 114.554 0.008 0.000 3.253 117 T HA 0.592 4.942 4.350 -0.000 0.000 0.391 117 T C -1.550 173.151 174.700 0.001 0.000 1.527 117 T CA -0.904 61.196 62.100 -0.000 0.000 1.268 117 T CB 0.507 69.375 68.868 -0.000 0.000 1.126 117 T HN 0.722 nan 8.240 nan 0.000 0.620 118 P HA 0.599 nan 4.420 nan 0.000 0.302 118 P C 0.435 177.734 177.300 -0.001 0.000 1.307 118 P CA -0.415 62.685 63.100 0.001 0.000 0.754 118 P CB 0.552 32.253 31.700 0.001 0.000 1.298 119 G N -1.140 107.660 108.800 -0.001 0.000 2.502 119 G HA2 0.494 4.454 3.960 -0.000 0.000 0.305 119 G HA3 0.494 4.454 3.960 -0.000 0.000 0.305 119 G C -0.942 173.957 174.900 -0.002 0.000 1.190 119 G CA -0.629 44.471 45.100 -0.001 0.000 0.933 119 G HN 0.341 nan 8.290 nan 0.000 0.503 120 V N 0.493 120.405 119.914 -0.003 0.000 2.370 120 V HA 0.612 4.731 4.120 -0.000 0.000 0.283 120 V C 0.411 176.504 176.094 -0.002 0.000 1.023 120 V CA -0.776 61.522 62.300 -0.003 0.000 0.857 120 V CB 1.027 32.847 31.823 -0.005 0.000 0.985 120 V HN 0.994 nan 8.190 nan 0.000 0.443 121 A N 4.905 127.724 122.820 -0.002 0.000 2.258 121 A HA 0.691 5.011 4.320 -0.000 0.000 0.316 121 A C -0.388 177.195 177.584 -0.001 0.000 1.279 121 A CA -0.462 51.574 52.037 -0.001 0.000 0.876 121 A CB 0.911 19.910 19.000 -0.001 0.000 1.170 121 A HN 0.662 nan 8.150 nan 0.000 0.520 122 V N 5.144 125.058 119.914 -0.001 0.000 2.387 122 V HA 0.272 4.392 4.120 -0.000 0.000 0.260 122 V C 0.760 176.854 176.094 -0.001 0.000 1.054 122 V CA 0.156 62.455 62.300 -0.001 0.000 0.967 122 V CB 0.193 32.015 31.823 -0.001 0.000 1.036 122 V HN 0.820 nan 8.190 nan 0.000 0.481 123 V N 5.007 124.920 119.914 -0.001 0.000 3.406 123 V HA 0.591 4.710 4.120 -0.000 0.000 0.305 123 V C 0.475 176.569 176.094 -0.000 0.000 1.136 123 V CA -0.320 61.980 62.300 -0.001 0.000 1.011 123 V CB 1.796 33.618 31.823 -0.001 0.000 1.221 123 V HN 0.481 nan 8.190 nan 0.000 0.454 124 L N -0.301 120.922 121.223 -0.001 0.000 2.749 124 L HA 0.568 4.908 4.340 -0.000 0.000 0.242 124 L C -0.043 176.827 176.870 -0.001 0.000 1.103 124 L CA 0.581 55.420 54.840 -0.001 0.000 0.906 124 L CB -0.050 42.009 42.059 -0.001 0.000 1.228 124 L HN 0.700 nan 8.230 nan 0.000 0.517 125 D N -0.989 119.410 120.400 -0.001 0.000 2.671 125 D HA 0.531 5.171 4.640 -0.000 0.000 0.232 125 D C 0.309 176.608 176.300 -0.002 0.000 1.114 125 D CA -0.431 53.568 54.000 -0.002 0.000 0.858 125 D CB 2.184 42.983 40.800 -0.002 0.000 1.544 125 D HN -0.134 nan 8.370 nan 0.000 0.471 126 L N -0.350 120.871 121.223 -0.002 0.000 2.467 126 L HA 0.551 4.890 4.340 -0.000 0.000 0.193 126 L C 0.549 177.417 176.870 -0.003 0.000 1.324 126 L CA -0.262 54.576 54.840 -0.003 0.000 2.976 126 L CB -0.434 41.623 42.059 -0.004 0.000 2.863 126 L HN 0.471 nan 8.230 nan 0.000 1.094 127 S N -1.941 113.756 115.700 -0.004 0.000 2.927 127 S HA 0.123 4.593 4.470 -0.000 0.000 0.136 127 S C -0.864 173.733 174.600 -0.006 0.000 0.831 127 S CA -0.758 57.439 58.200 -0.005 0.000 0.882 127 S CB -1.338 61.860 63.200 -0.004 0.000 1.612 127 S HN 0.556 nan 8.310 nan 0.000 0.579 128 D N 2.548 122.944 120.400 -0.007 0.000 7.447 128 D HA -0.044 4.596 4.640 -0.000 0.000 0.144 128 D C 0.550 176.844 176.300 -0.009 0.000 1.224 128 D CA 1.802 55.797 54.000 -0.009 0.000 0.817 128 D CB 0.236 41.031 40.800 -0.008 0.000 1.592 128 D HN 0.571 nan 8.370 nan 0.000 0.920 129 T N 1.114 115.661 114.554 -0.012 0.000 2.897 129 T HA 0.558 4.908 4.350 -0.000 0.000 0.278 129 T C 1.376 176.067 174.700 -0.015 0.000 0.981 129 T CA -0.174 61.919 62.100 -0.012 0.000 0.973 129 T CB 1.539 70.399 68.868 -0.013 0.000 1.092 129 T HN 0.322 nan 8.240 nan 0.000 0.543 130 A N 0.321 123.132 122.820 -0.015 0.000 2.123 130 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 130 A C 2.170 179.742 177.584 -0.022 0.000 1.152 130 A CA 0.665 52.692 52.037 -0.016 0.000 0.728 130 A CB -0.301 18.691 19.000 -0.014 0.000 0.814 130 A HN 0.727 nan 8.150 nan 0.000 0.464 131 R N -0.496 119.990 120.500 -0.024 0.000 2.120 131 R HA 0.073 4.413 4.340 -0.000 0.000 0.234 131 R C 1.032 177.307 176.300 -0.042 0.000 1.123 131 R CA 0.579 56.659 56.100 -0.034 0.000 0.975 131 R CB -0.510 29.768 30.300 -0.037 0.000 0.866 131 R HN 0.685 nan 8.270 nan 0.000 0.446 132 G N 0.514 109.293 108.800 -0.035 0.000 2.764 132 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.686 132 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.686 132 G C -0.305 174.567 174.900 -0.046 0.000 1.258 132 G CA -0.124 44.954 45.100 -0.037 0.000 0.846 132 G HN 0.246 nan 8.290 nan 0.000 0.596 133 S N 0.292 115.969 115.700 -0.038 0.000 2.634 133 S HA 0.858 5.327 4.470 -0.000 0.000 0.261 133 S C 1.420 175.987 174.600 -0.054 0.000 1.271 133 S CA 1.585 59.761 58.200 -0.040 0.000 0.985 133 S CB 0.988 64.173 63.200 -0.025 0.000 0.968 133 S HN 2.706 nan 8.310 nan 0.000 0.568 134 G N 0.275 109.043 108.800 -0.054 0.000 2.055 134 G HA2 0.394 4.354 3.960 -0.000 0.000 0.160 134 G HA3 0.394 4.354 3.960 -0.000 0.000 0.160 134 G C 0.394 175.244 174.900 -0.085 0.000 1.087 134 G CA 0.273 45.335 45.100 -0.063 0.000 1.269 134 G HN 1.932 nan 8.290 nan 0.000 0.461 135 G N -1.780 106.903 108.800 -0.196 0.000 1.924 135 G HA2 0.412 4.372 3.960 -0.000 0.000 0.077 135 G HA3 0.412 4.372 3.960 -0.000 0.000 0.077 135 G C 0.502 174.933 174.900 -0.782 0.000 1.448 135 G CA 0.789 45.673 45.100 -0.360 0.000 1.087 135 G HN 1.368 nan 8.290 nan 0.000 0.304 136 F N 0.766 120.715 119.950 -0.002 0.000 2.637 136 F HA 0.524 5.051 4.527 -0.001 0.000 0.342 136 F C 1.600 177.399 175.800 -0.002 0.000 0.822 136 F CA 0.927 58.926 58.000 -0.002 0.000 1.046 136 F CB 0.091 39.089 39.000 -0.002 0.000 0.921 136 F HN 1.419 nan 8.300 nan 0.000 0.649 137 G N 0.000 108.922 108.800 0.203 0.000 5.446 137 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 137 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 137 G CA 0.000 45.165 45.100 0.108 0.000 0.502 137 G HN 0.000 nan 8.290 nan 0.000 0.925