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 2oqj_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.103 176.094 0.016 0.000 1.182 2 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 2 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 3 V N 5.375 125.295 119.914 0.010 0.000 2.448 3 V HA 0.587 4.707 4.120 0.000 0.000 0.295 3 V C -0.035 176.075 176.094 0.026 0.000 1.025 3 V CA -0.579 61.739 62.300 0.029 0.000 0.859 3 V CB 1.905 33.749 31.823 0.034 0.000 0.988 3 V HN 0.787 nan 8.190 nan 0.000 0.431 4 M N 3.476 123.099 119.600 0.037 0.000 2.188 4 M HA 0.390 4.870 4.480 0.000 0.000 0.357 4 M C 0.094 176.434 176.300 0.067 0.000 1.204 4 M CA -0.086 55.236 55.300 0.038 0.000 1.095 4 M CB 0.740 33.348 32.600 0.013 0.000 1.604 4 M HN 0.540 nan 8.290 nan 0.000 0.464 5 T N 3.365 117.965 114.554 0.076 0.000 2.893 5 T HA 0.356 4.707 4.350 0.000 0.000 0.324 5 T C 0.012 174.782 174.700 0.118 0.000 1.082 5 T CA -0.512 61.642 62.100 0.090 0.000 0.983 5 T CB 0.864 69.778 68.868 0.076 0.000 1.005 5 T HN 0.541 nan 8.240 nan 0.000 0.475 6 Q N 1.871 121.753 119.800 0.136 0.000 2.259 6 Q HA 0.606 4.947 4.340 0.000 0.000 0.246 6 Q C -0.594 175.503 176.000 0.162 0.000 0.920 6 Q CA -0.409 55.503 55.803 0.182 0.000 0.895 6 Q CB 0.976 29.841 28.738 0.213 0.000 1.220 6 Q HN 0.617 nan 8.270 nan 0.000 0.439 7 S N 3.424 119.230 115.700 0.177 0.000 2.592 7 S HA 0.545 5.015 4.470 0.000 0.000 0.275 7 S C -2.747 171.926 174.600 0.122 0.000 1.169 7 S CA -1.197 57.082 58.200 0.132 0.000 0.958 7 S CB 1.352 64.619 63.200 0.111 0.000 1.095 7 S HN 0.510 nan 8.310 nan 0.000 0.471 8 P HA 0.454 nan 4.420 nan 0.000 0.306 8 P C 0.409 177.771 177.300 0.103 0.000 1.309 8 P CA -0.434 62.720 63.100 0.090 0.000 0.759 8 P CB 0.675 32.418 31.700 0.072 0.000 1.314 9 S N -1.817 113.934 115.700 0.086 0.000 2.395 9 S HA 0.034 4.504 4.470 0.000 0.000 0.225 9 S C 0.631 175.285 174.600 0.089 0.000 1.027 9 S CA 1.140 59.392 58.200 0.087 0.000 0.965 9 S CB -0.294 62.946 63.200 0.065 0.000 0.812 9 S HN 0.542 nan 8.310 nan 0.000 0.482 10 T N 1.412 116.015 114.554 0.082 0.000 2.879 10 T HA 0.529 4.879 4.350 0.000 0.000 0.290 10 T C -1.268 173.494 174.700 0.103 0.000 0.993 10 T CA -0.346 61.809 62.100 0.093 0.000 0.975 10 T CB 1.684 70.589 68.868 0.061 0.000 0.981 10 T HN 0.062 nan 8.240 nan 0.000 0.439 11 L N 2.793 124.096 121.223 0.134 0.000 2.325 11 L HA 0.567 4.907 4.340 0.000 0.000 0.281 11 L C -0.383 176.595 176.870 0.180 0.000 1.004 11 L CA -0.481 54.438 54.840 0.130 0.000 0.823 11 L CB 1.413 43.536 42.059 0.107 0.000 1.236 11 L HN 0.592 nan 8.230 nan 0.000 0.415 12 S N 3.759 119.563 115.700 0.173 0.000 2.429 12 S HA 0.813 5.284 4.470 0.000 0.000 0.302 12 S C -0.128 174.584 174.600 0.185 0.000 1.115 12 S CA -0.500 57.834 58.200 0.224 0.000 1.095 12 S CB 1.547 64.899 63.200 0.253 0.000 0.987 12 S HN 0.725 nan 8.310 nan 0.000 0.474 13 A N 2.799 125.758 122.820 0.231 0.000 2.552 13 A HA 0.913 5.233 4.320 0.000 0.000 0.288 13 A C -0.456 177.250 177.584 0.204 0.000 1.193 13 A CA -0.740 51.407 52.037 0.183 0.000 0.713 13 A CB 1.338 20.424 19.000 0.142 0.000 1.305 13 A HN 0.598 nan 8.150 nan 0.000 0.424 14 S N -0.947 114.829 115.700 0.126 0.000 2.648 14 S HA 0.563 5.033 4.470 0.000 0.000 0.305 14 S C -0.419 174.224 174.600 0.071 0.000 1.094 14 S CA -0.520 57.731 58.200 0.085 0.000 0.983 14 S CB 1.636 64.844 63.200 0.014 0.000 1.101 14 S HN 0.755 nan 8.310 nan 0.000 0.514 15 V N 2.261 122.164 119.914 -0.019 0.000 2.493 15 V HA 0.406 4.526 4.120 0.000 0.000 0.292 15 V C 1.411 177.431 176.094 -0.123 0.000 1.016 15 V CA 1.372 63.581 62.300 -0.152 0.000 1.097 15 V CB -0.346 31.227 31.823 -0.417 0.000 0.947 15 V HN 1.300 nan 8.190 nan 0.000 0.479 16 G N 3.780 112.499 108.800 -0.135 0.000 2.213 16 G HA2 -0.178 3.783 3.960 0.000 0.000 0.226 16 G HA3 -0.178 3.783 3.960 0.000 0.000 0.226 16 G C -0.072 174.765 174.900 -0.105 0.000 0.992 16 G CA -0.092 44.941 45.100 -0.112 0.000 0.632 16 G HN 0.655 nan 8.290 nan 0.000 0.511 17 D N 0.825 121.167 120.400 -0.097 0.000 2.382 17 D HA 0.463 5.103 4.640 0.000 0.000 0.240 17 D C 0.629 176.854 176.300 -0.125 0.000 1.146 17 D CA 1.062 55.010 54.000 -0.088 0.000 0.897 17 D CB 1.245 42.011 40.800 -0.057 0.000 1.197 17 D HN 0.155 nan 8.370 nan 0.000 0.432 18 T N 1.168 115.656 114.554 -0.110 0.000 2.753 18 T HA 0.563 4.913 4.350 0.000 0.000 0.297 18 T C -0.065 174.562 174.700 -0.121 0.000 0.981 18 T CA -0.760 61.261 62.100 -0.131 0.000 0.956 18 T CB -0.462 68.337 68.868 -0.114 0.000 0.936 18 T HN 0.362 nan 8.240 nan 0.000 0.463 19 I N 2.644 123.122 120.570 -0.154 0.000 2.846 19 I HA 0.894 5.064 4.170 0.000 0.000 0.307 19 I C -0.402 175.617 176.117 -0.162 0.000 1.053 19 I CA -0.961 60.259 61.300 -0.134 0.000 1.050 19 I CB 2.672 40.595 38.000 -0.129 0.000 1.239 19 I HN 0.584 nan 8.210 nan 0.000 0.439 20 T N 2.266 116.743 114.554 -0.128 0.000 2.881 20 T HA 0.709 5.059 4.350 0.000 0.000 0.290 20 T C -0.705 173.926 174.700 -0.115 0.000 1.000 20 T CA -0.548 61.466 62.100 -0.144 0.000 0.978 20 T CB 1.350 70.158 68.868 -0.100 0.000 0.997 20 T HN 0.566 nan 8.240 nan 0.000 0.443 21 I N 3.230 123.695 120.570 -0.176 0.000 2.441 21 I HA 0.513 4.683 4.170 0.000 0.000 0.295 21 I C 0.480 176.608 176.117 0.018 0.000 0.994 21 I CA -0.899 60.355 61.300 -0.076 0.000 1.144 21 I CB 2.230 40.171 38.000 -0.100 0.000 1.314 21 I HN 0.881 nan 8.210 nan 0.000 0.445 22 T N 1.723 116.377 114.554 0.167 0.000 2.823 22 T HA 0.452 4.802 4.350 0.000 0.000 0.279 22 T C -0.679 174.250 174.700 0.382 0.000 0.998 22 T CA -0.705 61.554 62.100 0.266 0.000 0.994 22 T CB 1.470 70.434 68.868 0.160 0.000 0.960 22 T HN 0.636 nan 8.240 nan 0.000 0.448 23 c N 3.441 122.330 118.600 0.482 0.000 2.351 23 c HA 0.795 5.365 4.570 0.000 0.000 0.326 23 c C 0.070 174.323 174.090 0.273 0.000 1.272 23 c CA -0.681 55.841 56.329 0.322 0.000 1.650 23 c CB 0.325 42.912 42.510 0.128 0.000 2.257 23 c HN 1.096 nan 8.230 nan 0.000 0.505 24 R N 3.485 124.093 120.500 0.181 0.000 2.445 24 R HA 0.712 5.052 4.340 0.000 0.000 0.308 24 R C -0.462 175.907 176.300 0.115 0.000 0.961 24 R CA 0.029 56.217 56.100 0.147 0.000 0.862 24 R CB 1.349 31.711 30.300 0.103 0.000 1.144 24 R HN 0.908 nan 8.270 nan 0.000 0.447 25 A N 2.021 124.913 122.820 0.120 0.000 2.312 25 A HA 0.313 4.633 4.320 0.000 0.000 0.326 25 A C 0.770 178.373 177.584 0.031 0.000 1.172 25 A CA -0.257 51.818 52.037 0.063 0.000 0.821 25 A CB 1.171 20.220 19.000 0.082 0.000 1.166 25 A HN 0.958 nan 8.150 nan 0.000 0.493 26 S N 0.866 116.570 115.700 0.006 0.000 2.481 26 S HA 0.056 4.526 4.470 0.000 0.000 0.231 26 S C 0.534 175.131 174.600 -0.005 0.000 0.996 26 S CA 0.965 59.168 58.200 0.005 0.000 0.942 26 S CB -0.448 62.755 63.200 0.005 0.000 0.768 26 S HN 0.910 nan 8.310 nan 0.000 0.520 27 Q N -0.596 119.192 119.800 -0.020 0.000 2.630 27 Q HA 0.573 4.914 4.340 0.000 0.000 0.295 27 Q C -1.036 174.947 176.000 -0.028 0.000 0.944 27 Q CA -0.929 54.861 55.803 -0.022 0.000 0.766 27 Q CB 0.897 29.620 28.738 -0.025 0.000 1.471 27 Q HN -0.028 nan 8.270 nan 0.000 0.416 28 S N 0.039 115.730 115.700 -0.015 0.000 2.546 28 S HA 0.179 4.649 4.470 0.000 0.000 0.290 28 S C 0.213 174.810 174.600 -0.004 0.000 1.290 28 S CA -0.048 58.152 58.200 -0.000 0.000 1.069 28 S CB -0.072 63.130 63.200 0.002 0.000 0.846 28 S HN 0.584 nan 8.310 nan 0.000 0.495 29 I N 2.772 123.368 120.570 0.043 0.000 4.240 29 I HA 0.151 4.321 4.170 0.000 0.000 0.331 29 I C 0.946 177.160 176.117 0.162 0.000 1.381 29 I CA 0.124 61.447 61.300 0.037 0.000 1.136 29 I CB 0.035 38.002 38.000 -0.053 0.000 1.137 29 I HN 0.809 nan 8.210 nan 0.000 0.411 30 E N 1.336 121.597 120.200 0.102 0.000 3.043 30 E HA -0.357 3.993 4.350 0.000 0.000 0.368 30 E C 0.972 177.569 176.600 -0.005 0.000 1.459 30 E CA 2.647 59.039 56.400 -0.013 0.000 1.337 30 E CB -1.063 28.581 29.700 -0.094 0.000 1.696 30 E HN 0.307 nan 8.360 nan 0.000 0.520 31 T N -3.084 111.283 114.554 -0.312 0.000 3.231 31 T HA 0.339 4.689 4.350 0.000 0.000 0.292 31 T C 0.042 174.530 174.700 -0.352 0.000 1.001 31 T CA 0.164 62.148 62.100 -0.193 0.000 0.920 31 T CB -0.542 68.153 68.868 -0.289 0.000 1.140 31 T HN 0.341 nan 8.240 nan 0.000 0.525 32 W N 2.099 123.322 121.300 -0.128 0.000 1.395 32 W HA 0.628 5.288 4.660 0.001 0.000 0.451 32 W C -0.161 175.982 176.519 -0.625 0.000 0.619 32 W CA -1.166 55.879 57.345 -0.499 0.000 2.212 32 W CB -0.192 28.948 29.460 -0.532 0.000 1.537 32 W HN 0.215 nan 8.180 nan 0.000 0.275 33 L N 1.663 122.721 121.223 -0.276 0.000 2.354 33 L HA 0.888 5.228 4.340 0.000 0.000 0.269 33 L C -0.306 176.569 176.870 0.009 0.000 1.005 33 L CA -0.767 53.869 54.840 -0.339 0.000 0.819 33 L CB 1.561 43.026 42.059 -0.989 0.000 1.311 33 L HN 0.021 nan 8.230 nan 0.000 0.423 34 A N 2.807 125.598 122.820 -0.048 0.000 2.435 34 A HA 0.770 5.090 4.320 0.000 0.000 0.304 34 A C -2.158 175.225 177.584 -0.335 0.000 1.064 34 A CA -0.438 51.558 52.037 -0.068 0.000 0.727 34 A CB 0.844 19.817 19.000 -0.045 0.000 1.284 34 A HN 0.692 nan 8.150 nan 0.000 0.415 35 W N 0.416 121.634 121.300 -0.137 0.000 2.632 35 W HA 0.669 5.329 4.660 0.001 0.000 0.328 35 W C -1.165 175.236 176.519 -0.198 0.000 1.044 35 W CA 0.012 57.345 57.345 -0.020 0.000 1.225 35 W CB 1.515 31.003 29.460 0.047 0.000 1.396 35 W HN 0.605 nan 8.180 nan 0.000 0.499 36 Y N 1.217 121.794 120.300 0.462 0.000 2.485 36 Y HA 0.363 4.914 4.550 0.000 0.000 0.345 36 Y C 0.076 176.157 175.900 0.302 0.000 0.998 36 Y CA -1.351 56.946 58.100 0.329 0.000 1.059 36 Y CB 1.987 40.634 38.460 0.312 0.000 1.234 36 Y HN 0.303 nan 8.280 nan 0.000 0.461 37 Q N 2.394 122.352 119.800 0.262 0.000 2.235 37 Q HA 0.460 4.801 4.340 0.000 0.000 0.256 37 Q C -1.474 174.537 176.000 0.018 0.000 0.951 37 Q CA -0.840 54.924 55.803 -0.064 0.000 0.890 37 Q CB 1.869 30.532 28.738 -0.125 0.000 1.279 37 Q HN 0.811 nan 8.270 nan 0.000 0.444 38 Q N 2.719 122.467 119.800 -0.087 0.000 2.271 38 Q HA 0.319 4.659 4.340 0.000 0.000 0.268 38 Q C -1.546 174.445 176.000 -0.015 0.000 1.021 38 Q CA -0.751 55.068 55.803 0.027 0.000 0.802 38 Q CB 1.473 30.320 28.738 0.183 0.000 1.282 38 Q HN 0.458 nan 8.270 nan 0.000 0.431 39 K N 3.599 124.008 120.400 0.015 0.000 2.110 39 K HA 0.449 4.769 4.320 0.000 0.000 0.263 39 K C -2.550 174.077 176.600 0.044 0.000 0.975 39 K CA -2.012 54.295 56.287 0.034 0.000 0.895 39 K CB 0.969 33.496 32.500 0.045 0.000 1.060 39 K HN 0.454 nan 8.250 nan 0.000 0.448 40 P HA -0.067 nan 4.420 nan 0.000 0.258 40 P C 0.504 177.827 177.300 0.039 0.000 1.172 40 P CA 0.952 64.083 63.100 0.052 0.000 0.762 40 P CB 0.095 31.833 31.700 0.064 0.000 0.764 41 G N 1.517 110.334 108.800 0.029 0.000 2.176 41 G HA2 -0.216 3.744 3.960 0.000 0.000 0.252 41 G HA3 -0.216 3.744 3.960 0.000 0.000 0.252 41 G C 0.025 174.933 174.900 0.013 0.000 1.024 41 G CA -0.083 45.028 45.100 0.018 0.000 0.755 41 G HN 0.507 nan 8.290 nan 0.000 0.507 42 K N -0.739 119.669 120.400 0.014 0.000 2.433 42 K HA 0.814 5.135 4.320 0.000 0.000 0.252 42 K C 0.259 176.859 176.600 0.001 0.000 1.015 42 K CA -0.228 56.065 56.287 0.011 0.000 0.860 42 K CB 1.786 34.299 32.500 0.022 0.000 1.359 42 K HN 0.699 nan 8.250 nan 0.000 0.452 43 A N 1.996 124.815 122.820 -0.001 0.000 2.388 43 A HA 0.432 4.753 4.320 0.000 0.000 0.257 43 A C -2.206 175.383 177.584 0.007 0.000 1.095 43 A CA -1.022 51.008 52.037 -0.013 0.000 0.791 43 A CB -0.543 18.452 19.000 -0.009 0.000 1.029 43 A HN 0.274 nan 8.150 nan 0.000 0.489 44 P HA 0.132 nan 4.420 nan 0.000 0.267 44 P C -0.639 176.744 177.300 0.138 0.000 1.205 44 P CA 0.203 63.335 63.100 0.053 0.000 0.765 44 P CB 0.431 32.084 31.700 -0.077 0.000 0.828 45 K N 2.835 123.346 120.400 0.185 0.000 2.185 45 K HA 0.334 4.654 4.320 0.000 0.000 0.269 45 K C -0.272 176.467 176.600 0.231 0.000 0.987 45 K CA -1.079 55.307 56.287 0.164 0.000 0.865 45 K CB 1.414 33.959 32.500 0.076 0.000 1.090 45 K HN 0.345 nan 8.250 nan 0.000 0.450 46 L N 4.294 125.620 121.223 0.171 0.000 2.410 46 L HA 0.098 4.438 4.340 0.000 0.000 0.273 46 L C 0.471 177.309 176.870 -0.053 0.000 1.144 46 L CA 0.579 55.404 54.840 -0.026 0.000 0.863 46 L CB 0.123 42.165 42.059 -0.029 0.000 1.140 46 L HN 0.696 nan 8.230 nan 0.000 0.463 47 L N 4.875 126.035 121.223 -0.106 0.000 2.488 47 L HA 0.382 4.723 4.340 0.000 0.000 0.186 47 L C 0.056 176.926 176.870 0.001 0.000 1.124 47 L CA 0.056 54.840 54.840 -0.092 0.000 0.838 47 L CB 0.134 42.094 42.059 -0.166 0.000 1.107 47 L HN 0.446 nan 8.230 nan 0.000 0.494 48 I N -0.720 119.889 120.570 0.066 0.000 2.582 48 I HA 0.302 4.473 4.170 0.000 0.000 0.292 48 I C -1.285 174.938 176.117 0.177 0.000 1.066 48 I CA -0.768 60.597 61.300 0.108 0.000 1.053 48 I CB 2.277 40.380 38.000 0.172 0.000 1.241 48 I HN 0.008 nan 8.210 nan 0.000 0.421 49 Y N 2.343 122.683 120.300 0.066 0.000 2.638 49 Y HA 0.618 5.168 4.550 0.000 0.000 0.339 49 Y C 0.225 176.216 175.900 0.152 0.000 1.084 49 Y CA -2.268 55.895 58.100 0.104 0.000 1.068 49 Y CB 0.704 39.193 38.460 0.048 0.000 1.294 49 Y HN 0.516 nan 8.280 nan 0.000 0.480 50 K N 0.921 121.557 120.400 0.393 0.000 3.035 50 K HA -0.211 4.109 4.320 0.000 0.000 0.262 50 K C 0.697 177.317 176.600 0.034 0.000 1.024 50 K CA 1.479 57.849 56.287 0.138 0.000 0.748 50 K CB -1.507 31.041 32.500 0.079 0.000 1.247 50 K HN 1.907 nan 8.250 nan 0.000 0.482 51 A N -2.388 120.492 122.820 0.099 0.000 2.617 51 A HA -0.388 3.932 4.320 0.000 0.000 0.236 51 A C 1.385 179.092 177.584 0.205 0.000 0.514 51 A CA 2.950 55.110 52.037 0.206 0.000 1.126 51 A CB -2.271 16.931 19.000 0.336 0.000 1.393 51 A HN 1.581 nan 8.150 nan 0.000 0.693 52 S N -2.641 113.101 115.700 0.069 0.000 2.817 52 S HA 0.384 4.854 4.470 0.000 0.000 0.262 52 S C 0.265 174.820 174.600 -0.074 0.000 1.051 52 S CA 0.965 59.179 58.200 0.024 0.000 1.185 52 S CB -0.011 63.199 63.200 0.018 0.000 1.152 52 S HN 0.997 nan 8.310 nan 0.000 0.653 53 T N 3.702 118.136 114.554 -0.200 0.000 2.761 53 T HA 0.474 4.824 4.350 0.000 0.000 0.296 53 T C -0.506 173.957 174.700 -0.396 0.000 0.934 53 T CA -0.236 61.642 62.100 -0.370 0.000 1.091 53 T CB 0.977 69.446 68.868 -0.665 0.000 0.896 53 T HN 0.289 nan 8.240 nan 0.000 0.515 54 L N 4.159 125.261 121.223 -0.202 0.000 2.313 54 L HA 0.316 4.656 4.340 0.000 0.000 0.282 54 L C 0.540 177.377 176.870 -0.054 0.000 1.092 54 L CA -0.238 54.548 54.840 -0.090 0.000 0.831 54 L CB 0.444 42.494 42.059 -0.015 0.000 1.159 54 L HN 0.512 nan 8.230 nan 0.000 0.442 55 K N 3.211 123.641 120.400 0.050 0.000 2.451 55 K HA 0.090 4.410 4.320 0.000 0.000 0.280 55 K C -0.131 176.528 176.600 0.099 0.000 1.020 55 K CA -0.047 56.352 56.287 0.186 0.000 1.008 55 K CB 0.377 33.000 32.500 0.205 0.000 0.917 55 K HN 0.797 nan 8.250 nan 0.000 0.478 56 T N 1.630 116.244 114.554 0.101 0.000 2.940 56 T HA 0.273 4.624 4.350 0.000 0.000 0.309 56 T C 1.153 175.889 174.700 0.060 0.000 1.056 56 T CA 0.116 62.257 62.100 0.069 0.000 1.137 56 T CB 0.930 69.836 68.868 0.063 0.000 0.976 56 T HN 0.897 nan 8.240 nan 0.000 0.547 57 G N 1.680 110.513 108.800 0.054 0.000 2.317 57 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 57 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 57 G C 0.146 175.083 174.900 0.061 0.000 1.042 57 G CA -0.198 44.934 45.100 0.053 0.000 0.623 57 G HN 1.111 nan 8.290 nan 0.000 0.509 58 V N 3.888 123.837 119.914 0.059 0.000 2.529 58 V HA 0.368 4.488 4.120 0.000 0.000 0.292 58 V C -1.201 174.975 176.094 0.136 0.000 1.028 58 V CA -0.680 61.660 62.300 0.067 0.000 1.074 58 V CB 0.905 32.731 31.823 0.004 0.000 0.958 58 V HN 0.262 nan 8.190 nan 0.000 0.481 59 P HA 0.050 nan 4.420 nan 0.000 0.266 59 P C 0.696 178.129 177.300 0.222 0.000 1.195 59 P CA 0.085 63.312 63.100 0.211 0.000 0.768 59 P CB 0.430 32.279 31.700 0.248 0.000 0.838 60 S N 2.395 118.154 115.700 0.099 0.000 2.607 60 S HA -0.099 4.371 4.470 0.000 0.000 0.224 60 S C 1.353 175.953 174.600 -0.000 0.000 0.969 60 S CA 0.025 58.259 58.200 0.058 0.000 0.927 60 S CB -0.644 62.570 63.200 0.024 0.000 0.772 60 S HN 0.548 nan 8.310 nan 0.000 0.533 61 R N -0.017 120.440 120.500 -0.072 0.000 2.276 61 R HA 0.171 4.511 4.340 0.000 0.000 0.203 61 R C -0.481 175.609 176.300 -0.350 0.000 1.017 61 R CA 0.157 56.117 56.100 -0.234 0.000 1.010 61 R CB -0.477 29.626 30.300 -0.328 0.000 0.900 61 R HN 0.382 nan 8.270 nan 0.000 0.469 62 F N 1.946 121.846 119.950 -0.084 0.000 2.384 62 F HA 0.326 4.854 4.527 0.001 0.000 0.338 62 F C 0.583 176.319 175.800 -0.107 0.000 1.103 62 F CA -0.226 57.705 58.000 -0.115 0.000 1.157 62 F CB 1.630 40.581 39.000 -0.081 0.000 1.167 62 F HN 0.086 nan 8.300 nan 0.000 0.529 63 S N 1.085 116.807 115.700 0.037 0.000 2.537 63 S HA 0.860 5.330 4.470 0.000 0.000 0.271 63 S C -0.882 173.680 174.600 -0.063 0.000 1.148 63 S CA -0.706 57.487 58.200 -0.011 0.000 0.868 63 S CB 1.526 64.704 63.200 -0.035 0.000 1.115 63 S HN 1.007 nan 8.310 nan 0.000 0.461 64 G N 0.390 109.183 108.800 -0.012 0.000 2.533 64 G HA2 0.811 4.771 3.960 0.000 0.000 0.304 64 G HA3 0.811 4.771 3.960 0.000 0.000 0.304 64 G C -0.754 174.201 174.900 0.092 0.000 1.263 64 G CA -0.432 44.692 45.100 0.039 0.000 0.964 64 G HN 1.831 nan 8.290 nan 0.000 0.479 65 S N -1.066 114.725 115.700 0.152 0.000 2.547 65 S HA 0.931 5.401 4.470 0.000 0.000 0.270 65 S C -0.300 174.382 174.600 0.137 0.000 1.150 65 S CA 0.140 58.408 58.200 0.113 0.000 0.850 65 S CB 1.712 64.927 63.200 0.027 0.000 1.118 65 S HN 2.612 nan 8.310 nan 0.000 0.461 66 G N 0.408 109.213 108.800 0.009 0.000 2.359 66 G HA2 0.526 4.486 3.960 0.000 0.000 0.314 66 G HA3 0.526 4.486 3.960 0.000 0.000 0.314 66 G C -0.901 173.741 174.900 -0.429 0.000 1.364 66 G CA 0.013 44.940 45.100 -0.289 0.000 0.978 66 G HN 2.337 nan 8.290 nan 0.000 0.615 67 S N -1.277 113.981 115.700 -0.736 0.000 2.558 67 S HA 0.909 5.379 4.470 0.000 0.000 0.277 67 S C 0.760 175.085 174.600 -0.457 0.000 1.143 67 S CA 0.679 58.597 58.200 -0.470 0.000 0.865 67 S CB 1.308 64.385 63.200 -0.205 0.000 1.102 67 S HN 3.030 nan 8.310 nan 0.000 0.454 68 G N 2.067 110.743 108.800 -0.207 0.000 3.031 68 G HA2 -0.333 3.627 3.960 0.000 0.000 0.289 68 G HA3 -0.333 3.627 3.960 0.000 0.000 0.289 68 G C 0.938 175.810 174.900 -0.047 0.000 1.393 68 G CA 1.345 46.382 45.100 -0.105 0.000 1.010 68 G HN 2.215 nan 8.290 nan 0.000 0.579 69 T N -1.471 113.019 114.554 -0.108 0.000 2.969 69 T HA 0.483 4.833 4.350 0.000 0.000 0.250 69 T C 0.704 175.403 174.700 -0.003 0.000 1.021 69 T CA 1.315 63.415 62.100 -0.000 0.000 1.003 69 T CB 0.867 69.733 68.868 -0.004 0.000 1.040 69 T HN 0.699 nan 8.240 nan 0.000 0.492 70 E N 0.106 120.179 120.200 -0.212 0.000 2.151 70 E HA 0.579 4.930 4.350 0.000 0.000 0.275 70 E C -1.717 174.648 176.600 -0.391 0.000 0.936 70 E CA -0.929 55.385 56.400 -0.144 0.000 0.777 70 E CB 0.931 30.574 29.700 -0.095 0.000 1.108 70 E HN 0.294 nan 8.360 nan 0.000 0.401 71 F N 1.367 121.386 119.950 0.115 0.000 2.576 71 F HA 0.430 4.957 4.527 0.000 0.000 0.313 71 F C 0.051 176.025 175.800 0.291 0.000 1.078 71 F CA -0.692 57.427 58.000 0.199 0.000 0.921 71 F CB 2.606 41.742 39.000 0.226 0.000 1.232 71 F HN 0.236 nan 8.300 nan 0.000 0.459 72 T N 3.089 117.907 114.554 0.440 0.000 2.971 72 T HA 0.617 4.967 4.350 0.000 0.000 0.304 72 T C -1.966 172.714 174.700 -0.034 0.000 1.038 72 T CA -0.475 61.745 62.100 0.199 0.000 1.007 72 T CB 1.024 69.931 68.868 0.065 0.000 1.055 72 T HN 0.553 nan 8.240 nan 0.000 0.451 73 L N 4.576 125.523 121.223 -0.460 0.000 2.317 73 L HA 0.838 5.178 4.340 0.000 0.000 0.281 73 L C -0.526 176.071 176.870 -0.455 0.000 1.024 73 L CA 0.199 54.556 54.840 -0.804 0.000 0.810 73 L CB 1.963 42.981 42.059 -1.735 0.000 1.240 73 L HN 0.731 nan 8.230 nan 0.000 0.427 74 T N 6.191 120.547 114.554 -0.330 0.000 2.879 74 T HA 0.572 4.923 4.350 0.000 0.000 0.290 74 T C -0.443 174.099 174.700 -0.264 0.000 0.993 74 T CA -0.148 61.802 62.100 -0.251 0.000 0.975 74 T CB 0.912 69.677 68.868 -0.172 0.000 0.981 74 T HN 0.419 nan 8.240 nan 0.000 0.439 75 I N 2.405 122.782 120.570 -0.323 0.000 2.330 75 I HA 0.311 4.481 4.170 0.000 0.000 0.289 75 I C 0.269 176.180 176.117 -0.343 0.000 1.001 75 I CA -0.588 60.446 61.300 -0.444 0.000 1.193 75 I CB 1.471 39.143 38.000 -0.547 0.000 1.345 75 I HN 0.489 nan 8.210 nan 0.000 0.461 76 S N 5.194 120.703 115.700 -0.318 0.000 2.835 76 S HA 0.530 5.000 4.470 0.000 0.000 0.286 76 S C 0.540 175.009 174.600 -0.217 0.000 1.194 76 S CA -0.462 57.605 58.200 -0.222 0.000 1.031 76 S CB 0.554 63.653 63.200 -0.169 0.000 1.216 76 S HN 1.045 nan 8.310 nan 0.000 0.502 77 G N 3.169 111.845 108.800 -0.207 0.000 2.858 77 G HA2 -0.162 3.799 3.960 0.000 0.000 0.272 77 G HA3 -0.162 3.799 3.960 0.000 0.000 0.272 77 G C -0.449 174.312 174.900 -0.231 0.000 1.003 77 G CA -0.980 44.011 45.100 -0.183 0.000 1.241 77 G HN 0.610 nan 8.290 nan 0.000 0.569 78 L N 1.309 122.380 121.223 -0.254 0.000 2.490 78 L HA 0.174 4.514 4.340 0.000 0.000 0.274 78 L C 1.179 177.887 176.870 -0.269 0.000 1.201 78 L CA 0.465 55.107 54.840 -0.330 0.000 0.869 78 L CB 0.565 42.383 42.059 -0.403 0.000 1.123 78 L HN 0.574 nan 8.230 nan 0.000 0.484 79 Q N 1.961 121.615 119.800 -0.243 0.000 2.241 79 Q HA 0.228 4.568 4.340 0.000 0.000 0.262 79 Q C 0.480 176.465 176.000 -0.026 0.000 1.014 79 Q CA -0.797 54.939 55.803 -0.111 0.000 0.885 79 Q CB 1.395 30.130 28.738 -0.005 0.000 1.311 79 Q HN 0.421 nan 8.270 nan 0.000 0.461 80 F N 0.863 120.938 119.950 0.210 0.000 2.154 80 F HA -0.257 4.270 4.527 0.000 0.000 0.301 80 F C 1.840 177.837 175.800 0.327 0.000 1.087 80 F CA 1.892 60.118 58.000 0.377 0.000 1.274 80 F CB -0.146 38.980 39.000 0.209 0.000 1.009 80 F HN 0.705 nan 8.300 nan 0.000 0.485 81 D N -0.233 120.377 120.400 0.350 0.000 2.263 81 D HA -0.156 4.484 4.640 0.000 0.000 0.208 81 D C 1.426 177.859 176.300 0.222 0.000 0.971 81 D CA 1.203 55.354 54.000 0.252 0.000 0.867 81 D CB -0.143 40.773 40.800 0.193 0.000 0.929 81 D HN 0.158 nan 8.370 nan 0.000 0.492 82 D N -0.816 119.655 120.400 0.119 0.000 2.349 82 D HA -0.040 4.600 4.640 0.000 0.000 0.215 82 D C -0.141 176.189 176.300 0.050 0.000 1.016 82 D CA 0.095 54.151 54.000 0.093 0.000 0.870 82 D CB -0.141 40.599 40.800 -0.100 0.000 0.917 82 D HN 0.259 nan 8.370 nan 0.000 0.524 83 F N 1.354 121.433 119.950 0.214 0.000 2.462 83 F HA 0.406 4.934 4.527 0.000 0.000 0.360 83 F C 0.956 176.846 175.800 0.150 0.000 1.134 83 F CA -0.282 57.836 58.000 0.196 0.000 1.148 83 F CB 0.382 39.480 39.000 0.164 0.000 1.147 83 F HN -0.147 nan 8.300 nan 0.000 0.550 84 A N 1.747 124.713 122.820 0.243 0.000 3.251 84 A HA 0.769 5.090 4.320 0.000 0.000 0.303 84 A C -0.763 176.785 177.584 -0.060 0.000 1.144 84 A CA -0.781 51.277 52.037 0.036 0.000 0.606 84 A CB 0.586 19.513 19.000 -0.123 0.000 1.494 84 A HN 0.279 nan 8.150 nan 0.000 0.653 85 T N 0.599 115.022 114.554 -0.217 0.000 2.859 85 T HA 0.642 4.993 4.350 0.000 0.000 0.281 85 T C -1.582 172.790 174.700 -0.546 0.000 1.005 85 T CA 0.308 62.260 62.100 -0.246 0.000 1.025 85 T CB 0.510 69.267 68.868 -0.184 0.000 0.977 85 T HN 0.336 nan 8.240 nan 0.000 0.458 86 Y N 1.994 122.224 120.300 -0.117 0.000 2.341 86 Y HA 0.380 4.930 4.550 0.000 0.000 0.338 86 Y C 0.581 176.496 175.900 0.025 0.000 0.965 86 Y CA -0.951 57.169 58.100 0.034 0.000 1.108 86 Y CB 1.205 39.760 38.460 0.157 0.000 1.180 86 Y HN 0.597 nan 8.280 nan 0.000 0.458 87 H N 2.346 121.734 119.070 0.530 0.000 2.505 87 H HA 0.412 4.968 4.556 0.000 0.000 0.338 87 H C -0.332 175.256 175.328 0.433 0.000 1.057 87 H CA -0.965 55.353 56.048 0.451 0.000 1.202 87 H CB 1.301 31.293 29.762 0.383 0.000 1.466 87 H HN 0.859 nan 8.280 nan 0.000 0.499 88 c N 2.543 121.281 118.600 0.230 0.000 2.382 88 c HA 0.677 5.248 4.570 0.000 0.000 0.363 88 c C 0.098 174.114 174.090 -0.122 0.000 1.213 88 c CA -0.647 55.473 56.329 -0.348 0.000 2.363 88 c CB 1.144 43.113 42.510 -0.903 0.000 2.397 88 c HN 0.856 nan 8.230 nan 0.000 0.573 89 Q N 0.904 120.526 119.800 -0.297 0.000 2.295 89 Q HA 0.294 4.634 4.340 0.000 0.000 0.268 89 Q C -1.845 174.021 176.000 -0.224 0.000 1.010 89 Q CA -0.206 55.359 55.803 -0.396 0.000 0.856 89 Q CB 1.664 30.085 28.738 -0.528 0.000 1.349 89 Q HN 1.048 nan 8.270 nan 0.000 0.412 90 H N 3.545 122.436 119.070 -0.298 0.000 2.489 90 H HA 0.491 5.048 4.556 0.000 0.000 0.322 90 H C -1.775 173.483 175.328 -0.117 0.000 1.091 90 H CA -0.074 55.840 56.048 -0.223 0.000 1.291 90 H CB 0.526 30.171 29.762 -0.194 0.000 1.436 90 H HN 0.506 nan 8.280 nan 0.000 0.480 91 Y N 2.671 122.542 120.300 -0.715 0.000 2.406 91 Y HA 0.823 5.374 4.550 0.000 0.000 0.340 91 Y C -1.462 174.017 175.900 -0.702 0.000 0.975 91 Y CA -1.118 56.614 58.100 -0.613 0.000 1.056 91 Y CB 0.835 39.109 38.460 -0.310 0.000 1.210 91 Y HN 0.880 nan 8.280 nan 0.000 0.448 92 A N 2.204 124.699 122.820 -0.541 0.000 2.577 92 A HA 0.749 5.070 4.320 0.000 0.000 0.297 92 A C 0.395 177.778 177.584 -0.335 0.000 1.060 92 A CA -0.276 51.462 52.037 -0.499 0.000 0.697 92 A CB 0.611 19.369 19.000 -0.402 0.000 1.281 92 A HN 2.245 nan 8.150 nan 0.000 0.402 93 G N 0.577 109.141 108.800 -0.392 0.000 2.596 93 G HA2 -0.321 3.639 3.960 0.000 0.000 0.304 93 G HA3 -0.321 3.639 3.960 0.000 0.000 0.304 93 G C 0.483 175.056 174.900 -0.544 0.000 1.189 93 G CA 1.507 46.326 45.100 -0.470 0.000 0.986 93 G HN 1.564 nan 8.290 nan 0.000 0.548 94 Y N 1.383 121.634 120.300 -0.082 0.000 2.444 94 Y HA 0.583 5.133 4.550 0.000 0.000 0.249 94 Y C 2.018 177.884 175.900 -0.057 0.000 1.134 94 Y CA 0.520 58.582 58.100 -0.064 0.000 1.261 94 Y CB 0.475 38.906 38.460 -0.047 0.000 1.143 94 Y HN 0.371 nan 8.280 nan 0.000 0.523 95 S N 0.294 116.021 115.700 0.044 0.000 2.672 95 S HA 0.820 5.290 4.470 0.000 0.000 0.276 95 S C -0.150 174.421 174.600 -0.049 0.000 1.207 95 S CA -0.413 57.796 58.200 0.015 0.000 1.002 95 S CB 1.187 64.399 63.200 0.019 0.000 0.998 95 S HN 0.245 nan 8.310 nan 0.000 0.542 96 A N 0.810 123.613 122.820 -0.029 0.000 2.572 96 A HA 0.786 5.106 4.320 0.000 0.000 0.295 96 A C -0.595 176.958 177.584 -0.051 0.000 1.072 96 A CA -0.623 51.354 52.037 -0.100 0.000 0.691 96 A CB 1.907 20.847 19.000 -0.100 0.000 1.291 96 A HN 0.630 nan 8.150 nan 0.000 0.404 97 T N 0.158 114.624 114.554 -0.147 0.000 2.903 97 T HA 0.765 5.115 4.350 0.000 0.000 0.299 97 T C -1.661 172.912 174.700 -0.212 0.000 1.093 97 T CA -0.277 61.808 62.100 -0.025 0.000 1.002 97 T CB 0.529 69.434 68.868 0.062 0.000 1.127 97 T HN 0.477 nan 8.240 nan 0.000 0.488 98 F N 0.909 120.872 119.950 0.021 0.000 2.577 98 F HA 0.705 5.233 4.527 0.000 0.000 0.318 98 F C 1.073 176.900 175.800 0.045 0.000 1.065 98 F CA -0.604 57.409 58.000 0.022 0.000 0.929 98 F CB 1.967 40.958 39.000 -0.016 0.000 1.237 98 F HN 0.771 nan 8.300 nan 0.000 0.468 99 G N 0.419 109.375 108.800 0.260 0.000 2.580 99 G HA2 0.295 4.255 3.960 0.000 0.000 0.278 99 G HA3 0.295 4.255 3.960 0.000 0.000 0.278 99 G C 0.227 175.266 174.900 0.232 0.000 1.212 99 G CA -0.320 44.900 45.100 0.199 0.000 0.939 99 G HN 0.672 nan 8.290 nan 0.000 0.513 100 Q N -0.489 119.419 119.800 0.180 0.000 2.181 100 Q HA 0.227 4.567 4.340 0.000 0.000 0.205 100 Q C 1.395 177.513 176.000 0.196 0.000 0.980 100 Q CA 1.565 57.465 55.803 0.160 0.000 0.862 100 Q CB -0.291 28.521 28.738 0.123 0.000 0.905 100 Q HN 1.284 nan 8.270 nan 0.000 0.429 101 G N -1.233 107.701 108.800 0.224 0.000 2.712 101 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 101 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 101 G C -0.741 174.233 174.900 0.123 0.000 1.181 101 G CA -0.524 44.669 45.100 0.156 0.000 0.762 101 G HN -0.006 nan 8.290 nan 0.000 0.641 102 T N 1.663 116.286 114.554 0.115 0.000 2.815 102 T HA 0.549 4.899 4.350 0.000 0.000 0.289 102 T C 0.443 175.237 174.700 0.157 0.000 1.000 102 T CA -0.593 61.602 62.100 0.159 0.000 0.958 102 T CB 1.359 70.356 68.868 0.215 0.000 0.944 102 T HN 0.712 nan 8.240 nan 0.000 0.442 103 R N 2.906 123.487 120.500 0.135 0.000 2.265 103 R HA 0.518 4.859 4.340 0.000 0.000 0.314 103 R C -0.905 175.526 176.300 0.218 0.000 1.053 103 R CA -0.334 55.858 56.100 0.154 0.000 0.931 103 R CB 0.412 30.785 30.300 0.122 0.000 1.024 103 R HN 0.393 nan 8.270 nan 0.000 0.457 104 V N 5.688 125.777 119.914 0.292 0.000 2.370 104 V HA 0.251 4.371 4.120 0.000 0.000 0.283 104 V C -0.140 176.251 176.094 0.495 0.000 1.023 104 V CA -0.453 62.058 62.300 0.351 0.000 0.857 104 V CB 1.178 33.202 31.823 0.334 0.000 0.985 104 V HN 0.888 nan 8.190 nan 0.000 0.443 105 E N 4.849 125.329 120.200 0.467 0.000 2.359 105 E HA 0.702 5.052 4.350 0.000 0.000 0.266 105 E C -1.095 175.640 176.600 0.226 0.000 0.920 105 E CA -1.146 55.479 56.400 0.375 0.000 0.788 105 E CB 2.290 32.209 29.700 0.365 0.000 1.279 105 E HN 0.453 nan 8.360 nan 0.000 0.438 106 I N 1.541 122.002 120.570 -0.182 0.000 2.416 106 I HA 0.131 4.301 4.170 0.000 0.000 0.288 106 I C 0.269 176.338 176.117 -0.079 0.000 1.051 106 I CA -0.531 60.577 61.300 -0.321 0.000 1.375 106 I CB 0.560 38.233 38.000 -0.545 0.000 1.407 106 I HN 0.469 nan 8.210 nan 0.000 0.516 107 K N 6.874 127.259 120.400 -0.025 0.000 2.298 107 K HA 0.408 4.728 4.320 0.000 0.000 0.280 107 K C -0.504 175.971 176.600 -0.209 0.000 1.032 107 K CA -0.116 56.160 56.287 -0.017 0.000 0.958 107 K CB 0.610 33.142 32.500 0.053 0.000 0.978 107 K HN 0.677 nan 8.250 nan 0.000 0.472 108 R N 0.291 120.551 120.500 -0.400 0.000 2.747 108 R HA 0.383 4.723 4.340 0.000 0.000 0.272 108 R C -0.955 175.196 176.300 -0.247 0.000 1.032 108 R CA -0.812 55.071 56.100 -0.363 0.000 0.896 108 R CB -0.348 29.678 30.300 -0.457 0.000 1.253 108 R HN 0.596 nan 8.270 nan 0.000 0.461 109 T N -1.237 113.253 114.554 -0.106 0.000 2.855 109 T HA 0.252 4.602 4.350 0.000 0.000 0.314 109 T C 0.557 175.352 174.700 0.157 0.000 1.077 109 T CA -0.724 61.397 62.100 0.034 0.000 1.095 109 T CB 0.563 69.450 68.868 0.031 0.000 0.987 109 T HN 0.343 nan 8.240 nan 0.000 0.546 110 V N 1.822 121.879 119.914 0.237 0.000 2.673 110 V HA 0.463 4.583 4.120 0.000 0.000 0.303 110 V C 0.763 177.018 176.094 0.269 0.000 1.046 110 V CA 0.189 62.685 62.300 0.326 0.000 1.126 110 V CB 0.072 32.028 31.823 0.222 0.000 0.934 110 V HN 1.247 nan 8.190 nan 0.000 0.487 111 A N 4.631 127.662 122.820 0.351 0.000 2.353 111 A HA 0.830 5.150 4.320 0.000 0.000 0.299 111 A C -0.031 177.715 177.584 0.269 0.000 1.089 111 A CA -0.236 51.956 52.037 0.258 0.000 0.736 111 A CB 1.268 20.398 19.000 0.218 0.000 1.195 111 A HN 1.273 nan 8.150 nan 0.000 0.447 112 A N 3.775 126.705 122.820 0.183 0.000 2.407 112 A HA 0.681 5.001 4.320 0.000 0.000 0.248 112 A C -2.442 175.172 177.584 0.051 0.000 1.082 112 A CA -1.175 50.931 52.037 0.115 0.000 0.785 112 A CB -0.460 18.595 19.000 0.092 0.000 1.020 112 A HN 0.552 nan 8.150 nan 0.000 0.489 113 P HA 0.190 nan 4.420 nan 0.000 0.271 113 P C -0.597 176.698 177.300 -0.010 0.000 1.218 113 P CA 0.032 63.127 63.100 -0.008 0.000 0.780 113 P CB 0.703 32.259 31.700 -0.240 0.000 0.901 114 S N 1.064 116.791 115.700 0.046 0.000 2.420 114 S HA 0.320 4.790 4.470 0.000 0.000 0.313 114 S C -0.106 174.364 174.600 -0.216 0.000 1.079 114 S CA -0.645 57.505 58.200 -0.084 0.000 1.104 114 S CB 0.229 63.473 63.200 0.074 0.000 0.969 114 S HN 0.116 nan 8.310 nan 0.000 0.471 115 V N 4.763 124.439 119.914 -0.397 0.000 2.465 115 V HA 0.507 4.627 4.120 0.000 0.000 0.279 115 V C -0.607 175.111 176.094 -0.626 0.000 1.045 115 V CA -0.321 61.782 62.300 -0.329 0.000 0.938 115 V CB 0.082 31.769 31.823 -0.228 0.000 0.986 115 V HN 0.717 nan 8.190 nan 0.000 0.467 116 F N 4.367 124.277 119.950 -0.067 0.000 2.551 116 F HA 0.671 5.198 4.527 0.000 0.000 0.316 116 F C -0.188 175.438 175.800 -0.289 0.000 1.089 116 F CA -0.646 57.224 58.000 -0.216 0.000 0.915 116 F CB 2.004 40.858 39.000 -0.243 0.000 1.186 116 F HN 0.322 nan 8.300 nan 0.000 0.456 117 I N 2.669 123.103 120.570 -0.226 0.000 2.509 117 I HA 0.569 4.739 4.170 0.000 0.000 0.293 117 I C -1.726 174.203 176.117 -0.313 0.000 1.020 117 I CA -0.573 60.679 61.300 -0.080 0.000 1.088 117 I CB 1.132 39.240 38.000 0.179 0.000 1.267 117 I HN 0.416 nan 8.210 nan 0.000 0.430 118 F N 7.645 127.730 119.950 0.225 0.000 2.493 118 F HA 0.577 5.104 4.527 0.000 0.000 0.329 118 F C -2.276 173.478 175.800 -0.078 0.000 1.126 118 F CA -2.347 55.678 58.000 0.041 0.000 0.937 118 F CB 1.300 40.328 39.000 0.047 0.000 1.146 118 F HN 0.255 nan 8.300 nan 0.000 0.442 119 P HA 0.245 nan 4.420 nan 0.000 0.278 119 P C -2.573 174.634 177.300 -0.154 0.000 1.238 119 P CA -1.560 61.231 63.100 -0.514 0.000 0.794 119 P CB 0.050 31.200 31.700 -0.917 0.000 0.955 120 P HA 0.023 nan 4.420 nan 0.000 0.268 120 P C -0.114 177.106 177.300 -0.134 0.000 1.205 120 P CA 0.064 63.064 63.100 -0.166 0.000 0.771 120 P CB 0.239 31.742 31.700 -0.328 0.000 0.858 121 S N 1.120 116.757 115.700 -0.105 0.000 2.572 121 S HA 0.026 4.496 4.470 0.000 0.000 0.279 121 S C 0.703 175.260 174.600 -0.071 0.000 1.341 121 S CA -0.212 57.942 58.200 -0.077 0.000 1.043 121 S CB 0.263 63.422 63.200 -0.068 0.000 0.887 121 S HN 0.307 nan 8.310 nan 0.000 0.516 122 D N 0.763 121.136 120.400 -0.045 0.000 2.218 122 D HA -0.075 4.565 4.640 0.000 0.000 0.204 122 D C 1.718 178.000 176.300 -0.031 0.000 0.976 122 D CA 1.271 55.254 54.000 -0.028 0.000 0.853 122 D CB -0.145 40.649 40.800 -0.010 0.000 0.939 122 D HN 0.849 nan 8.370 nan 0.000 0.481 123 E N 0.284 120.462 120.200 -0.037 0.000 2.047 123 E HA -0.209 4.142 4.350 0.000 0.000 0.191 123 E C 1.925 178.499 176.600 -0.043 0.000 0.987 123 E CA 0.733 57.112 56.400 -0.035 0.000 0.799 123 E CB 0.078 29.757 29.700 -0.035 0.000 0.752 123 E HN 0.253 nan 8.360 nan 0.000 0.449 124 Q N 0.125 119.889 119.800 -0.060 0.000 2.119 124 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 124 Q C 2.315 178.267 176.000 -0.080 0.000 0.972 124 Q CA 0.580 56.340 55.803 -0.071 0.000 0.847 124 Q CB 0.052 28.736 28.738 -0.090 0.000 0.903 124 Q HN 0.317 nan 8.270 nan 0.000 0.433 125 L N 1.195 122.365 121.223 -0.089 0.000 2.046 125 L HA -0.191 4.149 4.340 0.000 0.000 0.208 125 L C 2.287 179.135 176.870 -0.036 0.000 1.077 125 L CA 1.846 56.636 54.840 -0.083 0.000 0.747 125 L CB -0.665 41.352 42.059 -0.071 0.000 0.896 125 L HN 0.184 nan 8.230 nan 0.000 0.432 126 K N 0.058 120.442 120.400 -0.027 0.000 2.147 126 K HA -0.129 4.191 4.320 0.000 0.000 0.205 126 K C 2.084 178.674 176.600 -0.016 0.000 1.049 126 K CA 1.564 57.843 56.287 -0.013 0.000 0.936 126 K CB -0.079 32.414 32.500 -0.012 0.000 0.722 126 K HN 0.427 nan 8.250 nan 0.000 0.446 127 S N -1.910 113.775 115.700 -0.025 0.000 2.562 127 S HA 0.173 4.643 4.470 0.000 0.000 0.221 127 S C 1.296 175.882 174.600 -0.023 0.000 0.975 127 S CA 0.383 58.569 58.200 -0.023 0.000 0.918 127 S CB 0.332 63.516 63.200 -0.028 0.000 0.772 127 S HN 0.486 nan 8.310 nan 0.000 0.531 128 G N -0.360 108.424 108.800 -0.027 0.000 2.192 128 G HA2 -0.104 3.856 3.960 0.000 0.000 0.193 128 G HA3 -0.104 3.856 3.960 0.000 0.000 0.193 128 G C 0.021 174.901 174.900 -0.032 0.000 0.999 128 G CA -0.076 45.012 45.100 -0.020 0.000 0.659 128 G HN 0.640 nan 8.290 nan 0.000 0.503 129 T N 0.364 114.883 114.554 -0.059 0.000 2.876 129 T HA 0.767 5.118 4.350 0.000 0.000 0.289 129 T C -0.262 174.347 174.700 -0.151 0.000 1.014 129 T CA 0.303 62.354 62.100 -0.082 0.000 0.986 129 T CB 2.096 70.923 68.868 -0.068 0.000 1.021 129 T HN 1.422 nan 8.240 nan 0.000 0.458 130 A N 1.885 124.587 122.820 -0.197 0.000 2.310 130 A HA 0.703 5.024 4.320 0.000 0.000 0.304 130 A C -0.140 177.282 177.584 -0.270 0.000 1.231 130 A CA -0.653 51.167 52.037 -0.361 0.000 0.799 130 A CB 0.765 19.379 19.000 -0.644 0.000 1.162 130 A HN 0.629 nan 8.150 nan 0.000 0.486 131 S N 1.494 117.056 115.700 -0.229 0.000 2.498 131 S HA 0.477 4.948 4.470 0.000 0.000 0.324 131 S C -0.293 174.237 174.600 -0.118 0.000 1.071 131 S CA -0.390 57.717 58.200 -0.156 0.000 1.113 131 S CB 1.049 64.188 63.200 -0.101 0.000 0.976 131 S HN 0.562 nan 8.310 nan 0.000 0.462 132 V N 4.719 124.562 119.914 -0.118 0.000 2.370 132 V HA 0.426 4.546 4.120 0.000 0.000 0.279 132 V C -0.112 176.083 176.094 0.169 0.000 1.029 132 V CA -0.625 61.697 62.300 0.037 0.000 0.870 132 V CB 1.397 33.211 31.823 -0.014 0.000 0.984 132 V HN 0.599 nan 8.190 nan 0.000 0.451 133 V N 4.358 124.496 119.914 0.374 0.000 2.398 133 V HA 0.358 4.478 4.120 0.000 0.000 0.286 133 V C -0.080 176.399 176.094 0.642 0.000 1.026 133 V CA -0.443 62.140 62.300 0.470 0.000 0.868 133 V CB 1.711 33.728 31.823 0.324 0.000 0.982 133 V HN 0.997 nan 8.190 nan 0.000 0.443 134 c N 7.276 126.239 118.600 0.604 0.000 2.298 134 c HA 0.752 5.322 4.570 0.000 0.000 0.323 134 c C -0.398 173.878 174.090 0.309 0.000 1.284 134 c CA -0.682 55.855 56.329 0.348 0.000 1.577 134 c CB 0.243 42.753 42.510 -0.001 0.000 2.249 134 c HN 0.829 nan 8.230 nan 0.000 0.497 135 L N 6.959 128.388 121.223 0.343 0.000 2.307 135 L HA 0.757 5.098 4.340 0.000 0.000 0.284 135 L C -1.194 175.845 176.870 0.282 0.000 1.023 135 L CA -0.047 55.006 54.840 0.355 0.000 0.810 135 L CB 1.224 43.583 42.059 0.500 0.000 1.231 135 L HN 0.564 nan 8.230 nan 0.000 0.423 136 L N 5.222 126.596 121.223 0.252 0.000 2.295 136 L HA 0.499 4.840 4.340 0.000 0.000 0.281 136 L C -0.413 176.696 176.870 0.398 0.000 1.018 136 L CA -0.010 54.969 54.840 0.231 0.000 0.841 136 L CB 0.902 43.007 42.059 0.076 0.000 1.218 136 L HN 0.643 nan 8.230 nan 0.000 0.424 137 N N 2.991 121.907 118.700 0.360 0.000 2.419 137 N HA 0.351 5.092 4.740 0.000 0.000 0.277 137 N C -0.608 175.061 175.510 0.265 0.000 1.006 137 N CA -0.229 53.012 53.050 0.318 0.000 0.923 137 N CB 0.679 39.381 38.487 0.359 0.000 1.140 137 N HN 0.377 nan 8.380 nan 0.000 0.488 138 N N 1.770 120.554 118.700 0.140 0.000 2.641 138 N HA -0.227 4.513 4.740 0.000 0.000 0.267 138 N C -1.316 174.265 175.510 0.118 0.000 1.087 138 N CA 0.873 53.955 53.050 0.053 0.000 0.731 138 N CB -1.536 36.991 38.487 0.066 0.000 0.886 138 N HN 0.482 nan 8.380 nan 0.000 0.547 139 F N -1.241 118.757 119.950 0.081 0.000 2.575 139 F HA 0.851 5.378 4.527 0.000 0.000 0.330 139 F C -0.340 175.618 175.800 0.263 0.000 1.056 139 F CA -1.370 56.655 58.000 0.042 0.000 0.964 139 F CB 1.447 40.301 39.000 -0.243 0.000 1.258 139 F HN 0.068 nan 8.300 nan 0.000 0.484 140 Y N 1.952 122.479 120.300 0.378 0.000 2.474 140 Y HA 0.471 5.021 4.550 0.001 0.000 0.326 140 Y C -2.940 173.262 175.900 0.503 0.000 1.160 140 Y CA -2.096 56.252 58.100 0.413 0.000 1.056 140 Y CB 2.273 40.863 38.460 0.217 0.000 1.330 140 Y HN 0.528 nan 8.280 nan 0.000 0.447 141 P HA 0.201 nan 4.420 nan 0.000 0.293 141 P C 0.061 177.422 177.300 0.103 0.000 1.298 141 P CA 0.062 62.829 63.100 -0.556 0.000 0.757 141 P CB 1.121 32.502 31.700 -0.533 0.000 1.262 142 R N -0.221 120.170 120.500 -0.183 0.000 2.073 142 R HA -0.054 4.286 4.340 0.000 0.000 0.229 142 R C 0.592 176.943 176.300 0.086 0.000 1.120 142 R CA 0.789 56.699 56.100 -0.316 0.000 0.967 142 R CB -0.295 29.496 30.300 -0.849 0.000 0.862 142 R HN 0.508 nan 8.270 nan 0.000 0.436 143 E N 1.394 121.603 120.200 0.015 0.000 2.341 143 E HA 0.144 4.495 4.350 0.000 0.000 0.256 143 E C -0.997 175.643 176.600 0.065 0.000 1.125 143 E CA 0.326 56.736 56.400 0.016 0.000 0.939 143 E CB 0.783 30.462 29.700 -0.035 0.000 0.991 143 E HN 0.298 nan 8.360 nan 0.000 0.458 144 A N 3.776 126.603 122.820 0.012 0.000 2.498 144 A HA 0.621 4.942 4.320 0.000 0.000 0.298 144 A C -0.909 176.618 177.584 -0.095 0.000 1.075 144 A CA -1.053 50.931 52.037 -0.087 0.000 0.714 144 A CB 1.602 20.313 19.000 -0.481 0.000 1.299 144 A HN 0.324 nan 8.150 nan 0.000 0.407 145 K N 1.135 121.471 120.400 -0.107 0.000 2.376 145 K HA 0.590 4.910 4.320 0.000 0.000 0.257 145 K C -1.318 175.209 176.600 -0.122 0.000 0.939 145 K CA -0.527 55.709 56.287 -0.086 0.000 0.809 145 K CB 1.909 34.372 32.500 -0.063 0.000 1.121 145 K HN 0.400 nan 8.250 nan 0.000 0.425 146 V N 2.747 122.593 119.914 -0.114 0.000 2.417 146 V HA 0.350 4.470 4.120 0.000 0.000 0.291 146 V C -0.291 175.692 176.094 -0.186 0.000 1.024 146 V CA -0.779 61.407 62.300 -0.190 0.000 0.861 146 V CB 1.622 33.336 31.823 -0.181 0.000 0.985 146 V HN 0.646 nan 8.190 nan 0.000 0.436 147 Q N 3.178 122.823 119.800 -0.258 0.000 2.330 147 Q HA 0.435 4.775 4.340 0.000 0.000 0.269 147 Q C -1.768 174.090 176.000 -0.236 0.000 1.022 147 Q CA -0.527 55.181 55.803 -0.157 0.000 0.796 147 Q CB 1.841 30.526 28.738 -0.089 0.000 1.271 147 Q HN 0.736 nan 8.270 nan 0.000 0.450 148 W N 3.386 124.690 121.300 0.007 0.000 2.390 148 W HA 0.435 5.096 4.660 0.000 0.000 0.312 148 W C -0.228 176.281 176.519 -0.016 0.000 1.123 148 W CA -0.446 56.908 57.345 0.014 0.000 1.202 148 W CB 1.195 30.679 29.460 0.040 0.000 1.251 148 W HN 0.282 nan 8.180 nan 0.000 0.511 149 K N 2.745 123.277 120.400 0.221 0.000 2.463 149 K HA 0.528 4.848 4.320 0.000 0.000 0.255 149 K C -1.321 175.279 176.600 0.001 0.000 0.942 149 K CA -0.861 55.465 56.287 0.065 0.000 0.814 149 K CB 2.191 34.686 32.500 -0.009 0.000 1.122 149 K HN 0.137 nan 8.250 nan 0.000 0.425 150 V N 3.518 123.361 119.914 -0.118 0.000 2.350 150 V HA 0.110 4.230 4.120 0.000 0.000 0.285 150 V C -0.479 175.385 176.094 -0.383 0.000 1.014 150 V CA -0.648 61.438 62.300 -0.357 0.000 0.831 150 V CB 1.160 32.716 31.823 -0.444 0.000 1.000 150 V HN 0.858 nan 8.190 nan 0.000 0.433 151 D N 4.587 124.777 120.400 -0.349 0.000 2.708 151 D HA -0.200 4.441 4.640 0.000 0.000 0.236 151 D C 1.000 177.215 176.300 -0.142 0.000 1.146 151 D CA 1.210 55.082 54.000 -0.213 0.000 0.662 151 D CB -0.945 39.761 40.800 -0.157 0.000 1.059 151 D HN 0.800 nan 8.370 nan 0.000 0.428 152 N N -2.995 115.630 118.700 -0.126 0.000 2.955 152 N HA -0.234 4.506 4.740 0.000 0.000 0.230 152 N C 0.201 175.667 175.510 -0.072 0.000 0.891 152 N CA 1.461 54.461 53.050 -0.083 0.000 1.002 152 N CB -1.255 37.194 38.487 -0.064 0.000 1.063 152 N HN 0.623 nan 8.380 nan 0.000 0.601 153 A N 1.109 123.872 122.820 -0.095 0.000 2.362 153 A HA 0.510 4.831 4.320 0.000 0.000 0.276 153 A C 0.829 178.382 177.584 -0.052 0.000 1.153 153 A CA -0.495 51.496 52.037 -0.076 0.000 0.813 153 A CB 0.179 19.118 19.000 -0.101 0.000 1.081 153 A HN 0.391 nan 8.150 nan 0.000 0.507 154 L N 1.650 122.861 121.223 -0.020 0.000 2.397 154 L HA 0.429 4.769 4.340 0.000 0.000 0.271 154 L C -0.238 176.651 176.870 0.032 0.000 1.148 154 L CA -0.605 54.243 54.840 0.014 0.000 0.825 154 L CB 0.668 42.734 42.059 0.012 0.000 1.117 154 L HN 0.584 nan 8.230 nan 0.000 0.456 155 Q N 2.832 122.682 119.800 0.084 0.000 2.214 155 Q HA 0.439 4.780 4.340 0.000 0.000 0.251 155 Q C -0.800 175.253 176.000 0.088 0.000 0.936 155 Q CA -0.340 55.516 55.803 0.087 0.000 0.894 155 Q CB 1.845 30.663 28.738 0.134 0.000 1.252 155 Q HN 0.798 nan 8.270 nan 0.000 0.448 156 S N -0.724 115.011 115.700 0.058 0.000 2.619 156 S HA 0.529 5.000 4.470 0.000 0.000 0.280 156 S C 0.314 174.938 174.600 0.039 0.000 1.150 156 S CA 0.352 58.583 58.200 0.052 0.000 0.978 156 S CB 0.698 63.920 63.200 0.036 0.000 1.041 156 S HN 0.876 nan 8.310 nan 0.000 0.485 157 G N 4.080 112.907 108.800 0.044 0.000 2.155 157 G HA2 -0.270 3.691 3.960 0.000 0.000 0.257 157 G HA3 -0.270 3.691 3.960 0.000 0.000 0.257 157 G C 0.160 175.069 174.900 0.015 0.000 0.983 157 G CA 0.656 45.774 45.100 0.030 0.000 0.676 157 G HN 1.105 nan 8.290 nan 0.000 0.528 158 N N -0.194 118.509 118.700 0.004 0.000 2.282 158 N HA 0.364 5.105 4.740 0.000 0.000 0.240 158 N C 0.217 175.682 175.510 -0.074 0.000 1.182 158 N CA 0.538 53.570 53.050 -0.030 0.000 0.874 158 N CB 0.294 38.759 38.487 -0.036 0.000 1.126 158 N HN 0.951 nan 8.380 nan 0.000 0.516 159 S N -1.141 114.542 115.700 -0.028 0.000 2.588 159 S HA 0.623 5.093 4.470 0.000 0.000 0.275 159 S C -1.106 173.526 174.600 0.054 0.000 1.130 159 S CA -0.732 57.456 58.200 -0.022 0.000 0.855 159 S CB 2.457 65.656 63.200 -0.000 0.000 1.116 159 S HN 0.129 nan 8.310 nan 0.000 0.472 160 Q N 0.402 120.245 119.800 0.072 0.000 2.421 160 Q HA 0.555 4.895 4.340 0.000 0.000 0.280 160 Q C -1.354 174.719 176.000 0.122 0.000 1.085 160 Q CA -0.776 55.077 55.803 0.083 0.000 0.807 160 Q CB 2.638 31.406 28.738 0.050 0.000 1.405 160 Q HN 0.877 nan 8.270 nan 0.000 0.419 161 E N -0.194 120.075 120.200 0.115 0.000 2.369 161 E HA 0.761 5.111 4.350 0.000 0.000 0.270 161 E C -1.294 175.368 176.600 0.104 0.000 0.909 161 E CA -0.884 55.593 56.400 0.129 0.000 0.775 161 E CB 2.355 32.142 29.700 0.144 0.000 1.270 161 E HN 0.282 nan 8.360 nan 0.000 0.445 162 S N 0.672 116.440 115.700 0.113 0.000 2.541 162 S HA 0.536 5.006 4.470 0.000 0.000 0.280 162 S C -1.438 173.233 174.600 0.119 0.000 1.112 162 S CA -0.600 57.659 58.200 0.099 0.000 0.925 162 S CB 1.612 64.862 63.200 0.083 0.000 1.067 162 S HN 0.411 nan 8.310 nan 0.000 0.479 163 V N 3.612 123.592 119.914 0.111 0.000 2.656 163 V HA 0.564 4.684 4.120 0.000 0.000 0.307 163 V C 0.463 176.629 176.094 0.120 0.000 1.051 163 V CA -0.849 61.531 62.300 0.133 0.000 0.893 163 V CB 1.905 33.805 31.823 0.128 0.000 0.999 163 V HN 1.008 nan 8.190 nan 0.000 0.426 164 T N 0.894 115.523 114.554 0.126 0.000 2.849 164 T HA 0.472 4.822 4.350 0.000 0.000 0.284 164 T C -0.099 174.700 174.700 0.165 0.000 1.004 164 T CA -0.710 61.452 62.100 0.103 0.000 1.021 164 T CB 1.143 70.041 68.868 0.050 0.000 1.013 164 T HN 0.567 nan 8.240 nan 0.000 0.527 165 E N 0.891 121.153 120.200 0.103 0.000 2.345 165 E HA 0.129 4.479 4.350 0.000 0.000 0.259 165 E C 0.275 176.836 176.600 -0.066 0.000 1.117 165 E CA -0.398 56.063 56.400 0.103 0.000 0.913 165 E CB 0.477 30.216 29.700 0.065 0.000 1.057 165 E HN 0.646 nan 8.360 nan 0.000 0.432 166 Q N 1.395 121.063 119.800 -0.221 0.000 2.308 166 Q HA -0.104 4.237 4.340 0.000 0.000 0.313 166 Q C 0.023 175.859 176.000 -0.274 0.000 1.075 166 Q CA 0.606 56.115 55.803 -0.491 0.000 0.995 166 Q CB 0.350 28.829 28.738 -0.432 0.000 1.107 166 Q HN 0.320 nan 8.270 nan 0.000 0.380 167 D N 1.324 121.556 120.400 -0.280 0.000 2.450 167 D HA -0.054 4.586 4.640 0.000 0.000 0.247 167 D C 0.817 177.024 176.300 -0.156 0.000 1.162 167 D CA 0.160 54.054 54.000 -0.176 0.000 0.879 167 D CB 0.912 41.618 40.800 -0.156 0.000 1.163 167 D HN 0.638 nan 8.370 nan 0.000 0.472 168 S N 3.477 119.103 115.700 -0.123 0.000 2.500 168 S HA -0.154 4.317 4.470 0.000 0.000 0.239 168 S C 1.502 176.033 174.600 -0.115 0.000 0.989 168 S CA 0.730 58.856 58.200 -0.124 0.000 0.951 168 S CB 0.247 63.375 63.200 -0.120 0.000 0.759 168 S HN 0.538 nan 8.310 nan 0.000 0.523 169 K N 1.239 121.578 120.400 -0.101 0.000 2.161 169 K HA 0.015 4.336 4.320 0.000 0.000 0.205 169 K C 0.915 177.464 176.600 -0.086 0.000 1.035 169 K CA 1.207 57.444 56.287 -0.083 0.000 0.970 169 K CB 0.140 32.600 32.500 -0.067 0.000 0.866 169 K HN 0.506 nan 8.250 nan 0.000 0.461 170 D N -1.139 119.200 120.400 -0.102 0.000 2.479 170 D HA 0.072 4.712 4.640 0.000 0.000 0.218 170 D C -0.380 175.820 176.300 -0.168 0.000 1.177 170 D CA 0.015 53.949 54.000 -0.111 0.000 0.830 170 D CB 0.713 41.465 40.800 -0.081 0.000 1.014 170 D HN 0.002 nan 8.370 nan 0.000 0.503 171 S N -0.302 115.278 115.700 -0.200 0.000 3.473 171 S HA -0.179 4.291 4.470 0.000 0.000 0.339 171 S C 0.555 174.947 174.600 -0.348 0.000 1.148 171 S CA 1.187 59.216 58.200 -0.285 0.000 0.969 171 S CB -2.417 60.602 63.200 -0.302 0.000 0.936 171 S HN 0.819 nan 8.310 nan 0.000 0.530 172 T N -1.077 113.305 114.554 -0.286 0.000 2.927 172 T HA 0.714 5.064 4.350 0.000 0.000 0.281 172 T C -0.225 174.212 174.700 -0.438 0.000 0.998 172 T CA -0.635 61.314 62.100 -0.251 0.000 1.019 172 T CB 0.907 69.702 68.868 -0.122 0.000 1.061 172 T HN 0.170 nan 8.240 nan 0.000 0.518 173 Y N -0.400 119.675 120.300 -0.374 0.000 2.496 173 Y HA 0.627 5.177 4.550 0.001 0.000 0.331 173 Y C 0.620 176.039 175.900 -0.802 0.000 1.140 173 Y CA -0.857 56.905 58.100 -0.563 0.000 1.166 173 Y CB 2.258 40.303 38.460 -0.692 0.000 1.249 173 Y HN 0.697 nan 8.280 nan 0.000 0.479 174 S N 2.030 117.596 115.700 -0.224 0.000 2.536 174 S HA 0.625 5.095 4.470 0.000 0.000 0.287 174 S C -1.471 173.259 174.600 0.217 0.000 1.101 174 S CA -0.723 57.479 58.200 0.003 0.000 0.950 174 S CB 1.492 64.732 63.200 0.066 0.000 1.056 174 S HN 0.553 nan 8.310 nan 0.000 0.481 175 L N 2.067 123.558 121.223 0.447 0.000 2.342 175 L HA 0.820 5.160 4.340 0.000 0.000 0.271 175 L C -0.563 176.456 176.870 0.249 0.000 1.008 175 L CA -0.175 54.871 54.840 0.342 0.000 0.818 175 L CB 1.983 44.260 42.059 0.363 0.000 1.296 175 L HN 0.660 nan 8.230 nan 0.000 0.427 176 S N 2.216 118.036 115.700 0.200 0.000 2.672 176 S HA 0.547 5.017 4.470 0.000 0.000 0.291 176 S C -1.172 173.552 174.600 0.207 0.000 1.145 176 S CA -0.426 57.893 58.200 0.199 0.000 1.013 176 S CB 1.554 64.851 63.200 0.161 0.000 1.017 176 S HN 0.627 nan 8.310 nan 0.000 0.487 177 S N 3.020 118.881 115.700 0.269 0.000 2.472 177 S HA 0.733 5.203 4.470 0.000 0.000 0.303 177 S C -0.911 173.958 174.600 0.449 0.000 1.099 177 S CA -0.346 58.072 58.200 0.364 0.000 1.077 177 S CB 1.145 64.598 63.200 0.423 0.000 1.031 177 S HN 0.753 nan 8.310 nan 0.000 0.487 178 T N 5.138 119.867 114.554 0.293 0.000 2.934 178 T HA 0.314 4.665 4.350 0.000 0.000 0.328 178 T C -0.676 173.960 174.700 -0.106 0.000 1.068 178 T CA -0.390 61.779 62.100 0.115 0.000 1.018 178 T CB 0.624 69.529 68.868 0.062 0.000 1.009 178 T HN 0.524 nan 8.240 nan 0.000 0.471 179 L N 4.285 125.232 121.223 -0.460 0.000 2.315 179 L HA 0.462 4.803 4.340 0.000 0.000 0.283 179 L C -0.114 176.539 176.870 -0.363 0.000 1.089 179 L CA 0.544 54.952 54.840 -0.719 0.000 0.833 179 L CB 0.402 41.548 42.059 -1.522 0.000 1.170 179 L HN 0.512 nan 8.230 nan 0.000 0.442 180 T N 6.701 121.118 114.554 -0.229 0.000 2.770 180 T HA 0.637 4.987 4.350 0.000 0.000 0.283 180 T C -0.320 174.323 174.700 -0.094 0.000 0.988 180 T CA -0.345 61.671 62.100 -0.140 0.000 0.957 180 T CB 0.800 69.613 68.868 -0.092 0.000 0.930 180 T HN 0.443 nan 8.240 nan 0.000 0.443 181 L N 2.057 123.236 121.223 -0.073 0.000 2.350 181 L HA 0.619 4.959 4.340 0.000 0.000 0.260 181 L C 0.482 177.351 176.870 -0.001 0.000 1.015 181 L CA -1.149 53.691 54.840 0.001 0.000 0.821 181 L CB 2.357 44.473 42.059 0.096 0.000 1.370 181 L HN 0.704 nan 8.230 nan 0.000 0.416 182 S N 0.009 115.731 115.700 0.036 0.000 2.592 182 S HA 0.170 4.640 4.470 0.000 0.000 0.271 182 S C 0.858 175.498 174.600 0.067 0.000 1.326 182 S CA -0.478 57.740 58.200 0.031 0.000 1.024 182 S CB 1.465 64.685 63.200 0.034 0.000 0.921 182 S HN 0.758 nan 8.310 nan 0.000 0.527 183 K N 1.673 122.098 120.400 0.042 0.000 2.034 183 K HA -0.246 4.075 4.320 0.000 0.000 0.214 183 K C 2.188 178.866 176.600 0.130 0.000 1.051 183 K CA 1.788 58.120 56.287 0.075 0.000 0.931 183 K CB -0.983 31.540 32.500 0.039 0.000 0.715 183 K HN 0.831 nan 8.250 nan 0.000 0.446 184 A N 1.343 124.214 122.820 0.085 0.000 1.877 184 A HA -0.189 4.131 4.320 0.000 0.000 0.216 184 A C 1.662 179.292 177.584 0.077 0.000 1.186 184 A CA 2.141 54.219 52.037 0.068 0.000 0.620 184 A CB -0.585 18.439 19.000 0.040 0.000 0.822 184 A HN 0.442 nan 8.150 nan 0.000 0.443 185 D N -2.231 118.233 120.400 0.107 0.000 2.269 185 D HA -0.077 4.563 4.640 0.000 0.000 0.208 185 D C 1.490 177.932 176.300 0.236 0.000 0.963 185 D CA 0.920 55.000 54.000 0.134 0.000 0.864 185 D CB -0.298 40.592 40.800 0.150 0.000 0.936 185 D HN 0.624 nan 8.370 nan 0.000 0.505 186 Y N 1.651 122.029 120.300 0.130 0.000 2.373 186 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 186 Y C 1.711 177.725 175.900 0.191 0.000 1.129 186 Y CA 1.032 59.250 58.100 0.197 0.000 1.226 186 Y CB 0.293 38.784 38.460 0.052 0.000 1.000 186 Y HN -0.136 nan 8.280 nan 0.000 0.549 187 E N 0.314 120.569 120.200 0.092 0.000 2.347 187 E HA -0.128 4.223 4.350 0.000 0.000 0.196 187 E C 1.584 178.113 176.600 -0.118 0.000 1.008 187 E CA 0.762 57.153 56.400 -0.014 0.000 0.852 187 E CB -0.112 29.608 29.700 0.032 0.000 0.783 187 E HN 0.541 nan 8.360 nan 0.000 0.505 188 K N 0.052 120.317 120.400 -0.225 0.000 2.432 188 K HA -0.004 4.316 4.320 0.000 0.000 0.196 188 K C 0.126 176.296 176.600 -0.716 0.000 1.038 188 K CA 0.555 56.541 56.287 -0.502 0.000 0.986 188 K CB 0.123 32.217 32.500 -0.677 0.000 0.782 188 K HN 0.231 nan 8.250 nan 0.000 0.485 189 H N -1.891 117.125 119.070 -0.089 0.000 2.821 189 H HA 0.207 4.763 4.556 0.000 0.000 0.373 189 H C 0.315 175.508 175.328 -0.224 0.000 1.165 189 H CA -0.878 55.048 56.048 -0.204 0.000 1.154 189 H CB 2.103 31.648 29.762 -0.362 0.000 1.765 189 H HN -0.275 nan 8.280 nan 0.000 0.549 190 K N 0.756 121.085 120.400 -0.119 0.000 2.159 190 K HA 0.175 4.495 4.320 0.000 0.000 0.210 190 K C -0.082 176.429 176.600 -0.147 0.000 1.026 190 K CA 0.287 56.521 56.287 -0.090 0.000 0.959 190 K CB 0.537 33.001 32.500 -0.060 0.000 0.890 190 K HN 0.290 nan 8.250 nan 0.000 0.459 191 V N 2.240 122.004 119.914 -0.250 0.000 2.406 191 V HA 0.332 4.452 4.120 0.000 0.000 0.272 191 V C -1.575 174.240 176.094 -0.466 0.000 1.043 191 V CA -0.591 61.555 62.300 -0.258 0.000 0.915 191 V CB 0.443 32.173 31.823 -0.156 0.000 0.988 191 V HN 0.273 nan 8.190 nan 0.000 0.466 192 Y N 5.782 125.848 120.300 -0.391 0.000 2.356 192 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 192 Y C 0.501 176.278 175.900 -0.206 0.000 0.958 192 Y CA -0.063 57.842 58.100 -0.325 0.000 1.196 192 Y CB 1.681 39.842 38.460 -0.499 0.000 1.137 192 Y HN 0.867 nan 8.280 nan 0.000 0.485 193 A N 1.994 124.861 122.820 0.079 0.000 2.354 193 A HA 0.738 5.058 4.320 0.000 0.000 0.321 193 A C -1.252 176.333 177.584 0.002 0.000 1.125 193 A CA -0.683 51.372 52.037 0.030 0.000 0.799 193 A CB 1.182 20.158 19.000 -0.040 0.000 1.293 193 A HN 0.801 nan 8.150 nan 0.000 0.452 194 c N 1.258 119.752 118.600 -0.177 0.000 2.346 194 c HA 0.672 5.243 4.570 0.000 0.000 0.326 194 c C -0.334 173.569 174.090 -0.311 0.000 1.224 194 c CA -0.368 55.679 56.329 -0.471 0.000 1.408 194 c CB -0.178 41.991 42.510 -0.569 0.000 2.089 194 c HN 0.934 nan 8.230 nan 0.000 0.456 195 E N 4.119 124.137 120.200 -0.304 0.000 2.151 195 E HA 0.635 4.985 4.350 0.000 0.000 0.275 195 E C -1.288 175.187 176.600 -0.208 0.000 0.936 195 E CA -0.350 55.929 56.400 -0.202 0.000 0.777 195 E CB 1.356 30.972 29.700 -0.140 0.000 1.108 195 E HN 0.611 nan 8.360 nan 0.000 0.401 196 V N 4.301 124.112 119.914 -0.173 0.000 2.409 196 V HA 0.321 4.441 4.120 0.000 0.000 0.291 196 V C -0.281 175.743 176.094 -0.117 0.000 1.020 196 V CA -0.664 61.536 62.300 -0.167 0.000 0.848 196 V CB 1.866 33.577 31.823 -0.187 0.000 0.990 196 V HN 0.737 nan 8.190 nan 0.000 0.430 197 T N 4.991 119.485 114.554 -0.101 0.000 2.794 197 T HA 0.584 4.934 4.350 0.000 0.000 0.280 197 T C -0.690 173.997 174.700 -0.023 0.000 0.987 197 T CA -0.291 61.772 62.100 -0.062 0.000 0.993 197 T CB 0.745 69.576 68.868 -0.062 0.000 0.939 197 T HN 0.789 nan 8.240 nan 0.000 0.449 198 H N 1.282 120.276 119.070 -0.127 0.000 3.017 198 H HA 0.225 4.781 4.556 0.000 0.000 0.346 198 H C 0.399 175.685 175.328 -0.069 0.000 1.286 198 H CA -0.515 55.457 56.048 -0.127 0.000 1.120 198 H CB 2.026 31.678 29.762 -0.183 0.000 1.860 198 H HN 0.645 nan 8.280 nan 0.000 0.542 199 Q N 1.677 120.999 119.800 -0.797 0.000 2.124 199 Q HA -0.057 4.284 4.340 0.000 0.000 0.202 199 Q C 1.422 177.317 176.000 -0.175 0.000 0.977 199 Q CA 1.815 57.361 55.803 -0.428 0.000 0.850 199 Q CB -0.232 28.238 28.738 -0.448 0.000 0.901 199 Q HN 0.822 nan 8.270 nan 0.000 0.429 200 G N 0.103 108.889 108.800 -0.024 0.000 2.744 200 G HA2 0.010 3.970 3.960 0.000 0.000 0.211 200 G HA3 0.010 3.970 3.960 0.000 0.000 0.211 200 G C 0.229 175.197 174.900 0.113 0.000 1.143 200 G CA -0.097 45.094 45.100 0.151 0.000 0.788 200 G HN 0.124 nan 8.290 nan 0.000 0.534 201 L N 1.930 123.209 121.223 0.093 0.000 2.257 201 L HA 0.280 4.621 4.340 0.000 0.000 0.290 201 L C 1.720 178.592 176.870 0.003 0.000 1.044 201 L CA -0.465 54.399 54.840 0.039 0.000 0.810 201 L CB 1.190 43.267 42.059 0.030 0.000 1.193 201 L HN 0.161 nan 8.230 nan 0.000 0.425 202 S N 1.092 116.793 115.700 0.001 0.000 2.419 202 S HA -0.019 4.451 4.470 0.000 0.000 0.233 202 S C 0.680 175.270 174.600 -0.017 0.000 1.016 202 S CA 0.635 58.830 58.200 -0.009 0.000 0.974 202 S CB -0.187 63.010 63.200 -0.005 0.000 0.786 202 S HN 0.674 nan 8.310 nan 0.000 0.492 203 S N 0.002 115.691 115.700 -0.019 0.000 2.579 203 S HA 0.713 5.183 4.470 0.000 0.000 0.272 203 S C -3.470 171.110 174.600 -0.032 0.000 1.141 203 S CA -1.696 56.489 58.200 -0.026 0.000 0.843 203 S CB 0.938 64.123 63.200 -0.025 0.000 1.122 203 S HN 0.051 nan 8.310 nan 0.000 0.468 204 P HA 0.350 nan 4.420 nan 0.000 0.269 204 P C -1.129 176.135 177.300 -0.060 0.000 1.215 204 P CA -0.467 62.602 63.100 -0.053 0.000 0.780 204 P CB 0.367 32.032 31.700 -0.059 0.000 0.898 205 V N 2.385 122.253 119.914 -0.077 0.000 2.417 205 V HA 0.334 4.455 4.120 0.000 0.000 0.291 205 V C 0.035 176.066 176.094 -0.105 0.000 1.024 205 V CA -0.273 61.975 62.300 -0.087 0.000 0.861 205 V CB 1.692 33.457 31.823 -0.096 0.000 0.985 205 V HN 0.544 nan 8.190 nan 0.000 0.436 206 T N 5.248 119.746 114.554 -0.093 0.000 2.824 206 T HA 0.574 4.924 4.350 0.000 0.000 0.280 206 T C -0.469 174.176 174.700 -0.091 0.000 0.995 206 T CA -0.879 61.162 62.100 -0.098 0.000 1.009 206 T CB 1.372 70.193 68.868 -0.078 0.000 0.955 206 T HN 0.410 nan 8.240 nan 0.000 0.452 207 K N 2.123 122.465 120.400 -0.096 0.000 2.371 207 K HA 0.744 5.064 4.320 0.000 0.000 0.251 207 K C -0.560 176.032 176.600 -0.014 0.000 0.934 207 K CA -0.715 55.535 56.287 -0.063 0.000 0.798 207 K CB 2.329 34.775 32.500 -0.089 0.000 1.204 207 K HN 0.866 nan 8.250 nan 0.000 0.427 208 S N 1.018 116.740 115.700 0.036 0.000 2.596 208 S HA 0.814 5.285 4.470 0.000 0.000 0.270 208 S C -0.991 173.714 174.600 0.175 0.000 1.155 208 S CA -0.923 57.312 58.200 0.058 0.000 0.827 208 S CB 1.241 64.430 63.200 -0.019 0.000 1.130 208 S HN 0.501 nan 8.310 nan 0.000 0.467 209 F N -0.586 119.439 119.950 0.125 0.000 2.643 209 F HA 0.779 5.306 4.527 0.001 0.000 0.314 209 F C -1.127 174.766 175.800 0.155 0.000 1.096 209 F CA -1.050 57.022 58.000 0.121 0.000 0.953 209 F CB 0.909 39.984 39.000 0.125 0.000 1.345 209 F HN 0.522 nan 8.300 nan 0.000 0.468 210 N N 0.977 119.874 118.700 0.328 0.000 2.456 210 N HA 0.284 5.024 4.740 0.000 0.000 0.296 210 N C -0.851 174.911 175.510 0.420 0.000 1.102 210 N CA -0.761 52.428 53.050 0.232 0.000 0.924 210 N CB 1.898 40.466 38.487 0.134 0.000 1.186 210 N HN 0.595 nan 8.380 nan 0.000 0.492 211 R N 1.429 122.117 120.500 0.314 0.000 2.498 211 R HA 0.138 4.479 4.340 0.000 0.000 0.334 211 R C 0.607 177.034 176.300 0.211 0.000 1.106 211 R CA 0.587 56.869 56.100 0.304 0.000 0.995 211 R CB -1.091 29.283 30.300 0.124 0.000 0.989 211 R HN 0.857 nan 8.270 nan 0.000 0.455 212 G N 0.000 108.930 108.800 0.216 0.000 5.446 212 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 212 G CA 0.000 45.181 45.100 0.135 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925