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 1zlw_1_K 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 SKXXYEKHKV 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 0.000 176.117 176.094 0.038 0.000 1.182 2 V CA 0.000 62.318 62.300 0.030 0.000 1.235 2 V CB 0.000 31.852 31.823 0.048 0.000 1.184 3 V N 5.220 125.152 119.914 0.030 0.000 2.495 3 V HA 0.651 4.774 4.120 0.004 0.000 0.298 3 V C -0.052 176.067 176.094 0.042 0.000 1.031 3 V CA -0.600 61.724 62.300 0.041 0.000 0.871 3 V CB 2.083 33.932 31.823 0.042 0.000 0.988 3 V HN 0.786 nan 8.190 nan 0.000 0.432 4 M N 3.674 123.305 119.600 0.052 0.000 2.264 4 M HA 0.551 5.034 4.480 0.004 0.000 0.352 4 M C -0.113 176.234 176.300 0.078 0.000 1.173 4 M CA -0.223 55.112 55.300 0.057 0.000 1.075 4 M CB 1.101 33.727 32.600 0.043 0.000 1.621 4 M HN 0.696 nan 8.290 nan 0.000 0.457 5 T N 2.434 117.041 114.554 0.088 0.000 2.881 5 T HA 0.600 4.953 4.350 0.004 0.000 0.290 5 T C -0.240 174.535 174.700 0.124 0.000 1.000 5 T CA -0.978 61.181 62.100 0.098 0.000 0.978 5 T CB 1.954 70.872 68.868 0.083 0.000 0.997 5 T HN 0.524 nan 8.240 nan 0.000 0.443 6 Q N 1.333 121.219 119.800 0.144 0.000 2.195 6 Q HA 0.816 5.159 4.340 0.004 0.000 0.250 6 Q C -0.371 175.724 176.000 0.159 0.000 0.988 6 Q CA -1.127 54.789 55.803 0.187 0.000 0.911 6 Q CB 1.910 30.791 28.738 0.238 0.000 1.258 6 Q HN 0.827 nan 8.270 nan 0.000 0.475 7 S N -0.470 115.332 115.700 0.169 0.000 2.537 7 S HA 0.612 5.084 4.470 0.004 0.000 0.271 7 S C -2.916 171.759 174.600 0.124 0.000 1.148 7 S CA -1.238 57.039 58.200 0.129 0.000 0.868 7 S CB 2.068 65.328 63.200 0.100 0.000 1.115 7 S HN 0.357 nan 8.310 nan 0.000 0.461 8 P HA 0.383 nan 4.420 nan 0.000 0.279 8 P C 0.492 177.857 177.300 0.108 0.000 1.282 8 P CA -0.439 62.716 63.100 0.092 0.000 0.788 8 P CB 0.585 32.332 31.700 0.078 0.000 1.139 9 S N -1.478 114.278 115.700 0.093 0.000 2.387 9 S HA 0.007 4.479 4.470 0.004 0.000 0.226 9 S C 0.629 175.288 174.600 0.100 0.000 1.026 9 S CA 1.212 59.469 58.200 0.095 0.000 0.972 9 S CB -0.338 62.906 63.200 0.072 0.000 0.814 9 S HN 0.584 nan 8.310 nan 0.000 0.477 10 T N 1.400 116.010 114.554 0.093 0.000 2.848 10 T HA 0.579 4.932 4.350 0.004 0.000 0.285 10 T C -1.138 173.632 174.700 0.116 0.000 0.995 10 T CA -0.371 61.793 62.100 0.107 0.000 0.970 10 T CB 1.956 70.873 68.868 0.082 0.000 0.976 10 T HN 0.086 nan 8.240 nan 0.000 0.441 11 L N 2.639 123.947 121.223 0.142 0.000 2.343 11 L HA 0.566 4.909 4.340 0.004 0.000 0.278 11 L C -0.557 176.421 176.870 0.180 0.000 0.996 11 L CA -0.442 54.477 54.840 0.131 0.000 0.831 11 L CB 1.346 43.461 42.059 0.093 0.000 1.232 11 L HN 0.602 nan 8.230 nan 0.000 0.413 12 S N 4.167 119.972 115.700 0.176 0.000 2.422 12 S HA 0.812 5.284 4.470 0.004 0.000 0.298 12 S C -0.041 174.662 174.600 0.171 0.000 1.118 12 S CA -0.460 57.870 58.200 0.216 0.000 1.083 12 S CB 1.415 64.762 63.200 0.245 0.000 0.971 12 S HN 0.735 nan 8.310 nan 0.000 0.478 13 A N 2.864 125.813 122.820 0.215 0.000 2.483 13 A HA 0.912 5.234 4.320 0.004 0.000 0.286 13 A C -0.388 177.297 177.584 0.169 0.000 1.207 13 A CA -0.781 51.355 52.037 0.164 0.000 0.764 13 A CB 1.219 20.298 19.000 0.133 0.000 1.341 13 A HN 0.576 nan 8.150 nan 0.000 0.428 14 S N -0.588 115.174 115.700 0.104 0.000 2.537 14 S HA 0.519 4.991 4.470 0.004 0.000 0.301 14 S C -0.199 174.447 174.600 0.076 0.000 1.092 14 S CA -0.515 57.721 58.200 0.060 0.000 1.048 14 S CB 1.555 64.754 63.200 -0.002 0.000 1.053 14 S HN 0.708 nan 8.310 nan 0.000 0.501 15 V N 2.589 122.514 119.914 0.018 0.000 2.681 15 V HA 0.255 4.378 4.120 0.004 0.000 0.306 15 V C 1.558 177.592 176.094 -0.100 0.000 1.077 15 V CA 1.905 64.145 62.300 -0.100 0.000 1.224 15 V CB -0.142 31.450 31.823 -0.385 0.000 0.879 15 V HN 1.315 nan 8.190 nan 0.000 0.494 16 G N 3.637 112.367 108.800 -0.115 0.000 2.254 16 G HA2 -0.191 3.771 3.960 0.004 0.000 0.225 16 G HA3 -0.191 3.771 3.960 0.004 0.000 0.225 16 G C 0.001 174.841 174.900 -0.100 0.000 1.003 16 G CA 0.049 45.088 45.100 -0.102 0.000 0.622 16 G HN 0.677 nan 8.290 nan 0.000 0.507 17 D N 1.696 122.043 120.400 -0.088 0.000 2.423 17 D HA 0.460 5.103 4.640 0.004 0.000 0.238 17 D C 0.633 176.857 176.300 -0.126 0.000 1.142 17 D CA 0.874 54.825 54.000 -0.083 0.000 0.884 17 D CB 0.794 41.563 40.800 -0.050 0.000 1.199 17 D HN 0.171 nan 8.370 nan 0.000 0.438 18 T N 2.144 116.630 114.554 -0.115 0.000 2.767 18 T HA 0.542 4.895 4.350 0.004 0.000 0.288 18 T C 0.500 175.124 174.700 -0.126 0.000 0.963 18 T CA -0.597 61.420 62.100 -0.139 0.000 1.019 18 T CB 0.263 69.061 68.868 -0.117 0.000 0.923 18 T HN 0.302 nan 8.240 nan 0.000 0.468 19 I N -0.622 119.851 120.570 -0.161 0.000 3.206 19 I HA 0.879 5.051 4.170 0.004 0.000 0.313 19 I C -0.886 175.129 176.117 -0.169 0.000 1.103 19 I CA -0.864 60.351 61.300 -0.142 0.000 0.985 19 I CB 2.781 40.697 38.000 -0.140 0.000 1.240 19 I HN 0.371 nan 8.210 nan 0.000 0.464 20 T N 3.450 117.921 114.554 -0.138 0.000 3.170 20 T HA 0.533 4.886 4.350 0.004 0.000 0.315 20 T C -0.764 173.874 174.700 -0.104 0.000 0.967 20 T CA -0.261 61.756 62.100 -0.138 0.000 1.024 20 T CB 0.906 69.720 68.868 -0.090 0.000 1.018 20 T HN 0.426 nan 8.240 nan 0.000 0.449 21 I N 3.950 124.428 120.570 -0.153 0.000 2.353 21 I HA 0.450 4.622 4.170 0.004 0.000 0.293 21 I C 1.206 177.367 176.117 0.073 0.000 0.992 21 I CA -0.607 60.670 61.300 -0.038 0.000 1.268 21 I CB 1.771 39.742 38.000 -0.047 0.000 1.387 21 I HN 0.597 nan 8.210 nan 0.000 0.478 22 T N 1.848 116.510 114.554 0.181 0.000 2.922 22 T HA 0.627 4.980 4.350 0.004 0.000 0.281 22 T C -0.600 174.331 174.700 0.387 0.000 1.005 22 T CA -0.771 61.496 62.100 0.278 0.000 0.982 22 T CB 1.925 70.891 68.868 0.164 0.000 1.158 22 T HN 0.736 nan 8.240 nan 0.000 0.566 23 c N 1.148 119.961 118.600 0.355 0.000 2.924 23 c HA 0.693 5.266 4.570 0.004 0.000 0.400 23 c C -1.160 173.089 174.090 0.265 0.000 1.032 23 c CA -0.595 55.913 56.329 0.299 0.000 1.236 23 c CB 0.170 42.846 42.510 0.277 0.000 1.660 23 c HN 1.046 nan 8.230 nan 0.000 0.510 24 R N 3.249 123.854 120.500 0.174 0.000 2.460 24 R HA 0.791 5.133 4.340 0.004 0.000 0.303 24 R C 0.058 176.432 176.300 0.124 0.000 0.968 24 R CA 0.214 56.393 56.100 0.132 0.000 0.889 24 R CB 1.671 32.019 30.300 0.080 0.000 1.123 24 R HN 0.933 nan 8.270 nan 0.000 0.455 25 A N 1.115 124.011 122.820 0.126 0.000 2.310 25 A HA 0.308 4.630 4.320 0.004 0.000 0.299 25 A C 0.980 178.588 177.584 0.041 0.000 1.147 25 A CA -0.220 51.863 52.037 0.077 0.000 0.818 25 A CB 0.795 19.849 19.000 0.090 0.000 1.096 25 A HN 0.916 nan 8.150 nan 0.000 0.495 26 S N 1.273 116.987 115.700 0.024 0.000 2.399 26 S HA -0.062 4.411 4.470 0.004 0.000 0.231 26 S C 0.655 175.260 174.600 0.008 0.000 1.022 26 S CA 1.357 59.568 58.200 0.018 0.000 0.983 26 S CB -0.499 62.712 63.200 0.018 0.000 0.803 26 S HN 0.937 nan 8.310 nan 0.000 0.480 27 Q N -0.429 119.369 119.800 -0.003 0.000 2.626 27 Q HA 0.655 4.997 4.340 0.004 0.000 0.300 27 Q C -0.895 175.095 176.000 -0.016 0.000 0.988 27 Q CA -0.935 54.863 55.803 -0.008 0.000 0.761 27 Q CB 1.050 29.784 28.738 -0.006 0.000 1.494 27 Q HN -0.023 nan 8.270 nan 0.000 0.439 28 S N 0.274 115.969 115.700 -0.007 0.000 2.537 28 S HA 0.240 4.712 4.470 0.004 0.000 0.286 28 S C 0.412 175.007 174.600 -0.009 0.000 1.299 28 S CA -0.317 57.886 58.200 0.006 0.000 1.067 28 S CB -0.202 63.005 63.200 0.011 0.000 0.864 28 S HN 0.597 nan 8.310 nan 0.000 0.494 29 I N 1.013 121.592 120.570 0.015 0.000 3.817 29 I HA 0.450 4.623 4.170 0.004 0.000 0.325 29 I C 0.343 176.531 176.117 0.119 0.000 1.550 29 I CA -0.631 60.653 61.300 -0.026 0.000 1.100 29 I CB -0.333 37.443 38.000 -0.375 0.000 1.216 29 I HN 0.639 nan 8.210 nan 0.000 0.481 30 E N 2.045 122.301 120.200 0.094 0.000 3.357 30 E HA -0.322 4.030 4.350 0.004 0.000 0.416 30 E C 0.620 177.198 176.600 -0.036 0.000 1.565 30 E CA 2.798 59.193 56.400 -0.009 0.000 1.422 30 E CB -1.203 28.452 29.700 -0.074 0.000 1.536 30 E HN 0.699 nan 8.360 nan 0.000 0.459 31 T N -3.132 111.184 114.554 -0.395 0.000 3.380 31 T HA 0.386 4.739 4.350 0.004 0.000 0.289 31 T C -0.659 173.724 174.700 -0.528 0.000 1.012 31 T CA -0.366 61.550 62.100 -0.307 0.000 0.944 31 T CB -0.502 68.204 68.868 -0.271 0.000 1.172 31 T HN 0.370 nan 8.240 nan 0.000 0.502 32 W N 1.976 123.135 121.300 -0.235 0.000 1.694 32 W HA 0.643 5.305 4.660 0.004 0.000 0.425 32 W C -0.241 175.889 176.519 -0.647 0.000 0.615 32 W CA -1.146 55.860 57.345 -0.566 0.000 2.237 32 W CB 0.025 29.191 29.460 -0.491 0.000 1.478 32 W HN 0.247 nan 8.180 nan 0.000 0.427 33 L N 1.710 122.759 121.223 -0.289 0.000 2.386 33 L HA 0.876 5.218 4.340 0.004 0.000 0.271 33 L C -0.326 176.576 176.870 0.053 0.000 0.993 33 L CA -0.780 53.885 54.840 -0.293 0.000 0.819 33 L CB 1.362 42.887 42.059 -0.889 0.000 1.294 33 L HN 0.020 nan 8.230 nan 0.000 0.414 34 A N 3.368 126.255 122.820 0.112 0.000 2.356 34 A HA 0.829 5.151 4.320 0.004 0.000 0.323 34 A C -1.960 175.529 177.584 -0.159 0.000 1.119 34 A CA -0.466 51.614 52.037 0.071 0.000 0.790 34 A CB 0.770 19.810 19.000 0.067 0.000 1.273 34 A HN 0.728 nan 8.150 nan 0.000 0.452 35 W N -0.145 121.129 121.300 -0.043 0.000 2.736 35 W HA 0.666 5.328 4.660 0.004 0.000 0.335 35 W C -1.133 175.300 176.519 -0.143 0.000 1.059 35 W CA 0.008 57.395 57.345 0.069 0.000 1.226 35 W CB 1.493 31.015 29.460 0.105 0.000 1.416 35 W HN 0.615 nan 8.180 nan 0.000 0.505 36 Y N 0.873 121.465 120.300 0.487 0.000 2.499 36 Y HA 0.382 4.936 4.550 0.006 0.000 0.347 36 Y C 0.008 176.040 175.900 0.220 0.000 0.987 36 Y CA -1.395 56.894 58.100 0.315 0.000 1.044 36 Y CB 2.055 40.693 38.460 0.296 0.000 1.245 36 Y HN 0.282 nan 8.280 nan 0.000 0.461 37 Q N 2.381 122.279 119.800 0.165 0.000 2.245 37 Q HA 0.402 4.745 4.340 0.004 0.000 0.256 37 Q C -1.472 174.493 176.000 -0.059 0.000 0.942 37 Q CA -0.796 54.887 55.803 -0.199 0.000 0.896 37 Q CB 1.810 30.391 28.738 -0.261 0.000 1.272 37 Q HN 0.784 nan 8.270 nan 0.000 0.442 38 Q N 2.946 122.655 119.800 -0.153 0.000 2.285 38 Q HA 0.340 4.683 4.340 0.004 0.000 0.269 38 Q C -1.462 174.510 176.000 -0.047 0.000 1.030 38 Q CA -0.687 55.110 55.803 -0.010 0.000 0.788 38 Q CB 1.561 30.399 28.738 0.167 0.000 1.266 38 Q HN 0.484 nan 8.270 nan 0.000 0.438 39 K N 3.474 123.868 120.400 -0.009 0.000 2.098 39 K HA 0.468 4.791 4.320 0.004 0.000 0.261 39 K C -2.528 174.091 176.600 0.032 0.000 0.987 39 K CA -1.935 54.362 56.287 0.017 0.000 0.916 39 K CB 0.950 33.469 32.500 0.033 0.000 1.039 39 K HN 0.418 nan 8.250 nan 0.000 0.455 40 P HA -0.036 nan 4.420 nan 0.000 0.264 40 P C 0.611 177.930 177.300 0.032 0.000 1.193 40 P CA 0.737 63.863 63.100 0.043 0.000 0.763 40 P CB 0.336 32.069 31.700 0.056 0.000 0.810 41 G N 1.183 109.998 108.800 0.024 0.000 2.189 41 G HA2 -0.232 3.730 3.960 0.004 0.000 0.267 41 G HA3 -0.232 3.730 3.960 0.004 0.000 0.267 41 G C 0.285 175.191 174.900 0.010 0.000 0.975 41 G CA 0.235 45.344 45.100 0.015 0.000 0.644 41 G HN 0.510 nan 8.290 nan 0.000 0.537 42 K N -0.206 120.201 120.400 0.013 0.000 2.316 42 K HA 0.862 5.184 4.320 0.004 0.000 0.234 42 K C 0.312 176.914 176.600 0.003 0.000 1.054 42 K CA -0.083 56.210 56.287 0.010 0.000 0.879 42 K CB 1.403 33.914 32.500 0.017 0.000 1.252 42 K HN 0.627 nan 8.250 nan 0.000 0.471 43 A N 1.455 124.276 122.820 0.002 0.000 2.295 43 A HA 0.571 4.893 4.320 0.004 0.000 0.318 43 A C -2.344 175.249 177.584 0.016 0.000 1.134 43 A CA -1.534 50.499 52.037 -0.007 0.000 0.827 43 A CB -0.021 18.974 19.000 -0.009 0.000 1.136 43 A HN 0.292 nan 8.150 nan 0.000 0.493 44 P HA 0.130 nan 4.420 nan 0.000 0.266 44 P C -0.780 176.606 177.300 0.144 0.000 1.193 44 P CA 0.422 63.572 63.100 0.085 0.000 0.770 44 P CB 0.355 32.040 31.700 -0.025 0.000 0.836 45 K N 1.995 122.518 120.400 0.205 0.000 2.397 45 K HA 0.424 4.747 4.320 0.004 0.000 0.253 45 K C -0.767 175.941 176.600 0.179 0.000 0.932 45 K CA -1.127 55.254 56.287 0.156 0.000 0.795 45 K CB 1.946 34.475 32.500 0.049 0.000 1.159 45 K HN 0.259 nan 8.250 nan 0.000 0.424 46 L N 3.824 125.095 121.223 0.081 0.000 2.380 46 L HA 0.184 4.527 4.340 0.004 0.000 0.273 46 L C 0.136 176.920 176.870 -0.143 0.000 1.138 46 L CA 0.425 55.140 54.840 -0.209 0.000 0.832 46 L CB 0.355 42.307 42.059 -0.178 0.000 1.124 46 L HN 0.765 nan 8.230 nan 0.000 0.454 47 L N 4.409 125.530 121.223 -0.171 0.000 2.541 47 L HA 0.397 4.739 4.340 0.004 0.000 0.187 47 L C -0.029 176.833 176.870 -0.014 0.000 1.098 47 L CA -0.003 54.763 54.840 -0.123 0.000 0.846 47 L CB 0.262 42.233 42.059 -0.147 0.000 1.151 47 L HN 0.452 nan 8.230 nan 0.000 0.492 48 I N -0.657 119.952 120.570 0.066 0.000 2.647 48 I HA 0.307 4.479 4.170 0.004 0.000 0.295 48 I C -1.332 174.900 176.117 0.193 0.000 1.078 48 I CA -0.838 60.534 61.300 0.120 0.000 1.048 48 I CB 2.331 40.435 38.000 0.172 0.000 1.239 48 I HN 0.015 nan 8.210 nan 0.000 0.421 49 Y N 2.046 122.388 120.300 0.070 0.000 2.644 49 Y HA 0.514 5.066 4.550 0.004 0.000 0.338 49 Y C -0.348 175.639 175.900 0.144 0.000 1.119 49 Y CA -1.895 56.266 58.100 0.102 0.000 1.060 49 Y CB 0.976 39.439 38.460 0.004 0.000 1.294 49 Y HN 0.489 nan 8.280 nan 0.000 0.472 50 K N 1.467 122.091 120.400 0.374 0.000 3.177 50 K HA -0.219 4.104 4.320 0.004 0.000 0.266 50 K C 0.847 177.436 176.600 -0.017 0.000 0.937 50 K CA 0.804 57.151 56.287 0.100 0.000 0.702 50 K CB -1.798 30.709 32.500 0.012 0.000 1.365 50 K HN 1.624 nan 8.250 nan 0.000 0.466 51 A N -1.128 121.717 122.820 0.042 0.000 2.070 51 A HA -0.387 3.936 4.320 0.004 0.000 0.231 51 A C 1.442 179.123 177.584 0.161 0.000 0.501 51 A CA 2.620 54.725 52.037 0.113 0.000 1.119 51 A CB -1.956 17.141 19.000 0.162 0.000 1.430 51 A HN 1.212 nan 8.150 nan 0.000 0.706 52 S N -2.080 113.643 115.700 0.038 0.000 2.847 52 S HA 0.446 4.919 4.470 0.004 0.000 0.254 52 S C 0.217 174.761 174.600 -0.093 0.000 1.039 52 S CA 0.854 59.056 58.200 0.004 0.000 1.113 52 S CB 0.216 63.419 63.200 0.004 0.000 1.092 52 S HN 0.940 nan 8.310 nan 0.000 0.620 53 T N 3.860 118.273 114.554 -0.235 0.000 2.728 53 T HA 0.499 4.852 4.350 0.004 0.000 0.296 53 T C -0.457 174.017 174.700 -0.376 0.000 0.940 53 T CA -0.355 61.508 62.100 -0.395 0.000 1.013 53 T CB 1.005 69.411 68.868 -0.770 0.000 0.912 53 T HN 0.321 nan 8.240 nan 0.000 0.484 54 L N 3.741 124.864 121.223 -0.167 0.000 2.380 54 L HA 0.480 4.822 4.340 0.004 0.000 0.273 54 L C 0.256 177.129 176.870 0.004 0.000 1.138 54 L CA -0.407 54.404 54.840 -0.048 0.000 0.832 54 L CB 0.517 42.580 42.059 0.005 0.000 1.124 54 L HN 0.359 nan 8.230 nan 0.000 0.454 55 K N 2.608 123.059 120.400 0.086 0.000 2.270 55 K HA 0.216 4.538 4.320 0.004 0.000 0.276 55 K C -0.311 176.346 176.600 0.095 0.000 1.023 55 K CA 0.089 56.477 56.287 0.169 0.000 0.955 55 K CB 0.662 33.240 32.500 0.131 0.000 0.975 55 K HN 0.767 nan 8.250 nan 0.000 0.471 56 T N 2.949 117.562 114.554 0.099 0.000 2.908 56 T HA 0.284 4.637 4.350 0.004 0.000 0.301 56 T C 1.070 175.798 174.700 0.047 0.000 1.019 56 T CA 1.454 63.592 62.100 0.063 0.000 1.152 56 T CB 0.149 69.052 68.868 0.058 0.000 0.966 56 T HN 0.779 nan 8.240 nan 0.000 0.540 57 G N 2.553 111.378 108.800 0.042 0.000 2.258 57 G HA2 -0.246 3.717 3.960 0.004 0.000 0.233 57 G HA3 -0.246 3.717 3.960 0.004 0.000 0.233 57 G C 0.245 175.170 174.900 0.043 0.000 1.006 57 G CA -0.082 45.040 45.100 0.038 0.000 0.620 57 G HN 0.787 nan 8.290 nan 0.000 0.511 58 V N 3.424 123.363 119.914 0.042 0.000 2.614 58 V HA 0.462 4.585 4.120 0.004 0.000 0.291 58 V C -1.186 174.976 176.094 0.113 0.000 1.049 58 V CA -1.005 61.322 62.300 0.045 0.000 1.038 58 V CB 1.194 33.010 31.823 -0.013 0.000 0.980 58 V HN 0.235 nan 8.190 nan 0.000 0.481 59 P HA 0.143 nan 4.420 nan 0.000 0.272 59 P C 0.613 178.044 177.300 0.219 0.000 1.230 59 P CA -0.259 62.960 63.100 0.199 0.000 0.788 59 P CB 0.481 32.320 31.700 0.232 0.000 0.949 60 S N 1.149 116.906 115.700 0.095 0.000 2.561 60 S HA -0.101 4.371 4.470 0.004 0.000 0.225 60 S C 1.314 175.906 174.600 -0.014 0.000 0.977 60 S CA 0.058 58.287 58.200 0.048 0.000 0.926 60 S CB -0.676 62.532 63.200 0.013 0.000 0.769 60 S HN 0.538 nan 8.310 nan 0.000 0.533 61 R N 0.079 120.522 120.500 -0.096 0.000 2.323 61 R HA 0.206 4.548 4.340 0.004 0.000 0.198 61 R C -0.612 175.404 176.300 -0.473 0.000 0.988 61 R CA 0.066 55.995 56.100 -0.286 0.000 1.041 61 R CB -0.556 29.525 30.300 -0.365 0.000 0.926 61 R HN 0.382 nan 8.270 nan 0.000 0.476 62 F N 2.003 121.903 119.950 -0.085 0.000 2.404 62 F HA 0.311 4.841 4.527 0.004 0.000 0.345 62 F C 0.528 176.264 175.800 -0.108 0.000 1.110 62 F CA -0.417 57.515 58.000 -0.113 0.000 1.130 62 F CB 1.614 40.570 39.000 -0.075 0.000 1.129 62 F HN 0.056 nan 8.300 nan 0.000 0.500 63 S N 1.587 117.288 115.700 0.001 0.000 2.556 63 S HA 0.929 5.401 4.470 0.004 0.000 0.271 63 S C -0.786 173.769 174.600 -0.075 0.000 1.135 63 S CA -0.738 57.446 58.200 -0.028 0.000 0.858 63 S CB 1.778 64.950 63.200 -0.047 0.000 1.114 63 S HN 0.961 nan 8.310 nan 0.000 0.468 64 G N 0.226 109.013 108.800 -0.022 0.000 2.642 64 G HA2 0.838 4.801 3.960 0.004 0.000 0.293 64 G HA3 0.838 4.801 3.960 0.004 0.000 0.293 64 G C -0.761 174.195 174.900 0.095 0.000 1.341 64 G CA -0.335 44.781 45.100 0.027 0.000 0.916 64 G HN 1.877 nan 8.290 nan 0.000 0.474 65 S N -1.426 114.377 115.700 0.173 0.000 2.655 65 S HA 0.934 5.407 4.470 0.004 0.000 0.266 65 S C -0.115 174.616 174.600 0.218 0.000 1.149 65 S CA 0.371 58.667 58.200 0.160 0.000 0.818 65 S CB 1.370 64.604 63.200 0.056 0.000 1.130 65 S HN 2.759 nan 8.310 nan 0.000 0.476 66 G N -0.187 108.666 108.800 0.087 0.000 2.371 66 G HA2 0.516 4.478 3.960 0.004 0.000 0.663 66 G HA3 0.516 4.478 3.960 0.004 0.000 0.663 66 G C -0.648 174.139 174.900 -0.188 0.000 1.311 66 G CA 0.333 45.324 45.100 -0.182 0.000 0.985 66 G HN 2.681 nan 8.290 nan 0.000 0.566 67 S N -1.725 113.604 115.700 -0.620 0.000 2.754 67 S HA 0.760 5.232 4.470 0.004 0.000 0.302 67 S C 0.763 175.187 174.600 -0.292 0.000 0.922 67 S CA 0.720 58.790 58.200 -0.217 0.000 0.822 67 S CB 1.023 64.209 63.200 -0.023 0.000 1.020 67 S HN 3.256 nan 8.310 nan 0.000 0.475 68 G N 2.132 110.899 108.800 -0.054 0.000 3.597 68 G HA2 -0.154 3.808 3.960 0.004 0.000 0.256 68 G HA3 -0.154 3.808 3.960 0.004 0.000 0.256 68 G C 0.822 175.705 174.900 -0.028 0.000 1.792 68 G CA 0.902 45.970 45.100 -0.052 0.000 1.219 68 G HN 2.327 nan 8.290 nan 0.000 0.577 69 T N -1.384 113.077 114.554 -0.156 0.000 3.040 69 T HA 0.572 4.924 4.350 0.004 0.000 0.266 69 T C 0.342 174.940 174.700 -0.170 0.000 1.005 69 T CA 1.293 63.351 62.100 -0.070 0.000 0.906 69 T CB 1.069 69.911 68.868 -0.042 0.000 1.082 69 T HN 0.697 nan 8.240 nan 0.000 0.531 70 E N 0.022 119.872 120.200 -0.584 0.000 2.281 70 E HA 0.590 4.942 4.350 0.004 0.000 0.266 70 E C -1.789 174.369 176.600 -0.737 0.000 0.893 70 E CA -0.808 55.326 56.400 -0.444 0.000 0.798 70 E CB 1.255 30.818 29.700 -0.230 0.000 1.245 70 E HN 0.300 nan 8.360 nan 0.000 0.410 71 F N 0.968 120.984 119.950 0.110 0.000 2.620 71 F HA 0.630 5.159 4.527 0.004 0.000 0.320 71 F C -0.097 175.876 175.800 0.289 0.000 1.069 71 F CA -0.717 57.400 58.000 0.195 0.000 0.953 71 F CB 2.801 41.937 39.000 0.226 0.000 1.322 71 F HN 0.137 nan 8.300 nan 0.000 0.479 72 T N 2.589 117.447 114.554 0.506 0.000 3.293 72 T HA 0.369 4.721 4.350 0.004 0.000 0.320 72 T C -1.644 173.047 174.700 -0.015 0.000 0.995 72 T CA -0.388 61.847 62.100 0.224 0.000 1.041 72 T CB 1.280 70.195 68.868 0.079 0.000 1.058 72 T HN 0.428 nan 8.240 nan 0.000 0.453 73 L N 3.824 124.733 121.223 -0.525 0.000 2.312 73 L HA 0.767 5.110 4.340 0.004 0.000 0.281 73 L C -0.363 176.210 176.870 -0.494 0.000 1.070 73 L CA 0.455 54.746 54.840 -0.915 0.000 0.805 73 L CB 1.130 42.092 42.059 -1.828 0.000 1.174 73 L HN 0.636 nan 8.230 nan 0.000 0.434 74 T N 6.397 120.734 114.554 -0.361 0.000 2.890 74 T HA 0.545 4.898 4.350 0.004 0.000 0.295 74 T C -0.308 174.213 174.700 -0.298 0.000 0.993 74 T CA -0.226 61.709 62.100 -0.275 0.000 0.979 74 T CB 0.686 69.443 68.868 -0.186 0.000 0.967 74 T HN 0.426 nan 8.240 nan 0.000 0.441 75 I N 2.123 122.473 120.570 -0.366 0.000 2.331 75 I HA 0.392 4.564 4.170 0.004 0.000 0.292 75 I C 0.325 176.216 176.117 -0.378 0.000 0.998 75 I CA -0.600 60.399 61.300 -0.502 0.000 1.267 75 I CB 1.429 39.066 38.000 -0.606 0.000 1.386 75 I HN 0.468 nan 8.210 nan 0.000 0.476 76 S N 4.835 120.317 115.700 -0.363 0.000 2.475 76 S HA 0.584 5.057 4.470 0.004 0.000 0.249 76 S C 0.438 174.897 174.600 -0.235 0.000 1.298 76 S CA -0.479 57.573 58.200 -0.247 0.000 1.125 76 S CB 0.817 63.902 63.200 -0.191 0.000 1.054 76 S HN 1.069 nan 8.310 nan 0.000 0.484 77 G N 2.656 111.324 108.800 -0.220 0.000 3.035 77 G HA2 -0.144 3.818 3.960 0.004 0.000 0.214 77 G HA3 -0.144 3.818 3.960 0.004 0.000 0.214 77 G C -0.601 174.166 174.900 -0.223 0.000 1.063 77 G CA -1.047 43.940 45.100 -0.188 0.000 1.109 77 G HN 0.529 nan 8.290 nan 0.000 0.563 78 L N 0.599 121.680 121.223 -0.237 0.000 2.578 78 L HA 0.330 4.673 4.340 0.004 0.000 0.279 78 L C 0.778 177.498 176.870 -0.249 0.000 1.227 78 L CA 0.938 55.599 54.840 -0.300 0.000 0.900 78 L CB 0.389 42.267 42.059 -0.301 0.000 1.144 78 L HN 0.638 nan 8.230 nan 0.000 0.496 79 Q N 2.831 122.484 119.800 -0.245 0.000 2.351 79 Q HA 0.262 4.605 4.340 0.004 0.000 0.273 79 Q C 0.607 176.623 176.000 0.025 0.000 1.077 79 Q CA -0.679 55.060 55.803 -0.106 0.000 0.843 79 Q CB 1.405 30.131 28.738 -0.019 0.000 1.367 79 Q HN 0.514 nan 8.270 nan 0.000 0.449 80 F N 0.309 120.406 119.950 0.245 0.000 2.202 80 F HA -0.197 4.332 4.527 0.003 0.000 0.301 80 F C 1.648 177.655 175.800 0.345 0.000 1.082 80 F CA 1.088 59.333 58.000 0.408 0.000 1.313 80 F CB 0.267 39.398 39.000 0.218 0.000 1.024 80 F HN 0.569 nan 8.300 nan 0.000 0.495 81 D N -0.301 120.316 120.400 0.362 0.000 2.400 81 D HA -0.021 4.621 4.640 0.004 0.000 0.243 81 D C 0.184 176.610 176.300 0.211 0.000 1.184 81 D CA 0.525 54.681 54.000 0.260 0.000 0.853 81 D CB -0.439 40.481 40.800 0.200 0.000 0.944 81 D HN 0.190 nan 8.370 nan 0.000 0.501 82 D N -1.335 119.160 120.400 0.158 0.000 2.490 82 D HA 0.059 4.701 4.640 0.004 0.000 0.246 82 D C -0.301 175.998 176.300 -0.001 0.000 1.196 82 D CA -0.231 53.825 54.000 0.093 0.000 0.812 82 D CB -0.068 40.659 40.800 -0.122 0.000 1.191 82 D HN 0.114 nan 8.370 nan 0.000 0.531 83 F N 1.836 121.922 119.950 0.227 0.000 2.466 83 F HA 0.543 5.072 4.527 0.003 0.000 0.363 83 F C 0.913 176.817 175.800 0.174 0.000 1.109 83 F CA -0.141 57.989 58.000 0.216 0.000 1.161 83 F CB 0.576 39.688 39.000 0.186 0.000 1.117 83 F HN -0.156 nan 8.300 nan 0.000 0.539 84 A N 1.945 124.926 122.820 0.268 0.000 2.493 84 A HA 0.768 5.090 4.320 0.004 0.000 0.300 84 A C -0.796 176.776 177.584 -0.020 0.000 1.152 84 A CA -0.834 51.225 52.037 0.036 0.000 0.643 84 A CB 0.810 19.697 19.000 -0.189 0.000 1.316 84 A HN 0.346 nan 8.150 nan 0.000 0.469 85 T N 0.401 114.839 114.554 -0.192 0.000 2.929 85 T HA 0.661 5.013 4.350 0.004 0.000 0.284 85 T C -1.543 172.860 174.700 -0.494 0.000 1.014 85 T CA 0.328 62.316 62.100 -0.187 0.000 1.051 85 T CB 0.462 69.230 68.868 -0.167 0.000 1.028 85 T HN 0.353 nan 8.240 nan 0.000 0.485 86 Y N 0.921 121.133 120.300 -0.146 0.000 2.391 86 Y HA 0.434 4.986 4.550 0.005 0.000 0.341 86 Y C 0.068 175.985 175.900 0.028 0.000 0.965 86 Y CA -0.918 57.190 58.100 0.012 0.000 1.067 86 Y CB 1.433 39.989 38.460 0.160 0.000 1.199 86 Y HN 0.707 nan 8.280 nan 0.000 0.450 87 H N 1.029 120.416 119.070 0.529 0.000 2.489 87 H HA 0.555 5.113 4.556 0.003 0.000 0.343 87 H C -0.586 174.982 175.328 0.400 0.000 1.086 87 H CA -1.045 55.263 56.048 0.433 0.000 1.198 87 H CB 1.083 31.054 29.762 0.348 0.000 1.490 87 H HN 0.834 nan 8.280 nan 0.000 0.504 88 c N 2.624 121.334 118.600 0.184 0.000 2.370 88 c HA 0.628 5.200 4.570 0.004 0.000 0.354 88 c C -0.180 173.869 174.090 -0.069 0.000 1.218 88 c CA -0.584 55.532 56.329 -0.355 0.000 2.154 88 c CB 0.630 42.525 42.510 -1.026 0.000 2.391 88 c HN 0.879 nan 8.230 nan 0.000 0.540 89 Q N 1.789 121.477 119.800 -0.188 0.000 2.331 89 Q HA 0.336 4.679 4.340 0.004 0.000 0.272 89 Q C -1.439 174.448 176.000 -0.188 0.000 1.062 89 Q CA -0.254 55.340 55.803 -0.347 0.000 0.806 89 Q CB 1.509 30.006 28.738 -0.401 0.000 1.312 89 Q HN 1.044 nan 8.270 nan 0.000 0.431 90 H N 4.637 123.528 119.070 -0.298 0.000 2.519 90 H HA 0.313 4.872 4.556 0.004 0.000 0.316 90 H C -1.655 173.583 175.328 -0.150 0.000 1.065 90 H CA -0.514 55.401 56.048 -0.222 0.000 1.264 90 H CB 0.515 30.164 29.762 -0.189 0.000 1.413 90 H HN 0.657 nan 8.280 nan 0.000 0.465 91 Y N 3.232 123.253 120.300 -0.466 0.000 2.352 91 Y HA 0.739 5.291 4.550 0.004 0.000 0.339 91 Y C -1.126 174.400 175.900 -0.623 0.000 0.992 91 Y CA -0.921 56.873 58.100 -0.510 0.000 1.100 91 Y CB 1.063 39.376 38.460 -0.245 0.000 1.192 91 Y HN 0.645 nan 8.280 nan 0.000 0.458 92 A N 2.229 124.735 122.820 -0.524 0.000 2.387 92 A HA 0.674 4.997 4.320 0.004 0.000 0.298 92 A C 1.236 178.592 177.584 -0.380 0.000 1.165 92 A CA -0.583 51.157 52.037 -0.495 0.000 0.814 92 A CB 0.717 19.463 19.000 -0.423 0.000 1.357 92 A HN 1.162 nan 8.150 nan 0.000 0.443 93 G N -1.654 106.842 108.800 -0.507 0.000 2.448 93 G HA2 -0.042 3.921 3.960 0.004 0.000 0.219 93 G HA3 -0.042 3.921 3.960 0.004 0.000 0.219 93 G C 0.445 174.764 174.900 -0.970 0.000 1.127 93 G CA 1.565 46.199 45.100 -0.776 0.000 0.766 93 G HN 0.654 nan 8.290 nan 0.000 0.552 94 Y N -0.096 120.141 120.300 -0.105 0.000 2.779 94 Y HA 0.376 4.928 4.550 0.003 0.000 0.251 94 Y C 0.592 176.447 175.900 -0.075 0.000 1.145 94 Y CA -0.181 57.872 58.100 -0.077 0.000 1.201 94 Y CB 0.575 38.996 38.460 -0.064 0.000 1.281 94 Y HN 0.276 nan 8.280 nan 0.000 0.563 95 S N -0.074 115.607 115.700 -0.032 0.000 2.636 95 S HA 0.943 5.415 4.470 0.004 0.000 0.268 95 S C -1.015 173.503 174.600 -0.137 0.000 1.159 95 S CA -0.401 57.770 58.200 -0.048 0.000 0.815 95 S CB 1.937 65.121 63.200 -0.027 0.000 1.130 95 S HN 0.343 nan 8.310 nan 0.000 0.471 96 A N 0.197 122.939 122.820 -0.130 0.000 2.581 96 A HA 0.975 5.297 4.320 0.004 0.000 0.290 96 A C -0.430 177.057 177.584 -0.162 0.000 1.119 96 A CA -0.220 51.676 52.037 -0.235 0.000 0.670 96 A CB 1.028 19.852 19.000 -0.295 0.000 1.280 96 A HN 2.235 nan 8.150 nan 0.000 0.425 97 T N -1.324 113.091 114.554 -0.231 0.000 2.894 97 T HA 0.754 5.107 4.350 0.004 0.000 0.309 97 T C -1.400 173.152 174.700 -0.248 0.000 1.208 97 T CA -0.432 61.613 62.100 -0.092 0.000 1.016 97 T CB 0.790 69.676 68.868 0.031 0.000 1.192 97 T HN 0.690 nan 8.240 nan 0.000 0.491 98 F N 0.650 120.598 119.950 -0.003 0.000 2.541 98 F HA 0.771 5.302 4.527 0.007 0.000 0.331 98 F C 1.301 177.119 175.800 0.030 0.000 1.057 98 F CA -0.391 57.608 58.000 -0.001 0.000 0.975 98 F CB 1.535 40.508 39.000 -0.045 0.000 1.246 98 F HN 0.975 nan 8.300 nan 0.000 0.484 99 G N 0.007 108.953 108.800 0.243 0.000 2.588 99 G HA2 0.285 4.247 3.960 0.004 0.000 0.281 99 G HA3 0.285 4.247 3.960 0.004 0.000 0.281 99 G C 0.303 175.337 174.900 0.224 0.000 1.236 99 G CA -0.444 44.768 45.100 0.187 0.000 0.969 99 G HN 0.620 nan 8.290 nan 0.000 0.504 100 Q N -0.222 119.686 119.800 0.179 0.000 2.482 100 Q HA 0.235 4.578 4.340 0.004 0.000 0.209 100 Q C 0.800 176.916 176.000 0.194 0.000 0.961 100 Q CA 0.892 56.791 55.803 0.160 0.000 0.945 100 Q CB -0.532 28.275 28.738 0.116 0.000 1.012 100 Q HN 1.821 nan 8.270 nan 0.000 0.515 101 G N 0.088 109.037 108.800 0.249 0.000 2.692 101 G HA2 -0.140 3.823 3.960 0.004 0.000 0.686 101 G HA3 -0.140 3.823 3.960 0.004 0.000 0.686 101 G C -0.977 174.019 174.900 0.161 0.000 1.243 101 G CA -0.267 44.961 45.100 0.213 0.000 0.782 101 G HN 0.229 nan 8.290 nan 0.000 0.625 102 T N 1.294 115.940 114.554 0.152 0.000 2.840 102 T HA 0.572 4.925 4.350 0.004 0.000 0.287 102 T C 0.346 175.153 174.700 0.178 0.000 0.991 102 T CA -0.616 61.591 62.100 0.178 0.000 0.964 102 T CB 1.500 70.501 68.868 0.222 0.000 0.954 102 T HN 0.710 nan 8.240 nan 0.000 0.438 103 R N 2.863 123.455 120.500 0.154 0.000 2.202 103 R HA 0.543 4.886 4.340 0.004 0.000 0.334 103 R C -0.921 175.519 176.300 0.233 0.000 1.036 103 R CA -0.358 55.844 56.100 0.170 0.000 0.878 103 R CB 0.416 30.793 30.300 0.128 0.000 1.067 103 R HN 0.394 nan 8.270 nan 0.000 0.457 104 V N 5.728 125.827 119.914 0.308 0.000 2.370 104 V HA 0.222 4.345 4.120 0.004 0.000 0.279 104 V C -0.033 176.358 176.094 0.494 0.000 1.029 104 V CA -0.370 62.132 62.300 0.337 0.000 0.870 104 V CB 1.125 33.110 31.823 0.270 0.000 0.984 104 V HN 0.865 nan 8.190 nan 0.000 0.451 105 E N 5.176 125.665 120.200 0.482 0.000 2.378 105 E HA 0.700 5.053 4.350 0.004 0.000 0.265 105 E C -1.046 175.721 176.600 0.279 0.000 0.932 105 E CA -1.105 55.544 56.400 0.414 0.000 0.795 105 E CB 2.230 32.159 29.700 0.382 0.000 1.296 105 E HN 0.450 nan 8.360 nan 0.000 0.438 106 I N 1.272 121.785 120.570 -0.095 0.000 2.395 106 I HA 0.176 4.348 4.170 0.004 0.000 0.289 106 I C 0.348 176.423 176.117 -0.070 0.000 1.023 106 I CA -0.568 60.583 61.300 -0.249 0.000 1.350 106 I CB 0.913 38.626 38.000 -0.478 0.000 1.409 106 I HN 0.447 nan 8.210 nan 0.000 0.507 107 K N 6.786 127.156 120.400 -0.049 0.000 2.234 107 K HA 0.469 4.792 4.320 0.004 0.000 0.282 107 K C -0.636 175.799 176.600 -0.276 0.000 1.039 107 K CA -0.480 55.758 56.287 -0.082 0.000 0.928 107 K CB 0.803 33.319 32.500 0.026 0.000 1.039 107 K HN 0.635 nan 8.250 nan 0.000 0.470 108 R N 0.336 120.493 120.500 -0.572 0.000 2.831 108 R HA 0.331 4.673 4.340 0.004 0.000 0.266 108 R C -0.742 175.340 176.300 -0.363 0.000 1.051 108 R CA -0.973 54.851 56.100 -0.460 0.000 0.943 108 R CB -0.045 29.958 30.300 -0.494 0.000 1.228 108 R HN 0.582 nan 8.270 nan 0.000 0.467 109 T N -1.367 113.090 114.554 -0.161 0.000 2.795 109 T HA 0.215 4.568 4.350 0.004 0.000 0.314 109 T C 0.548 175.308 174.700 0.100 0.000 1.069 109 T CA -0.742 61.350 62.100 -0.013 0.000 1.071 109 T CB 0.537 69.408 68.868 0.005 0.000 0.988 109 T HN 0.298 nan 8.240 nan 0.000 0.543 110 V N 1.635 121.668 119.914 0.198 0.000 2.715 110 V HA 0.515 4.637 4.120 0.004 0.000 0.299 110 V C 0.675 176.926 176.094 0.263 0.000 1.054 110 V CA -0.047 62.445 62.300 0.321 0.000 1.077 110 V CB 0.459 32.428 31.823 0.242 0.000 0.972 110 V HN 1.258 nan 8.190 nan 0.000 0.484 111 A N 4.496 127.527 122.820 0.352 0.000 2.353 111 A HA 0.829 5.152 4.320 0.004 0.000 0.299 111 A C -0.011 177.714 177.584 0.235 0.000 1.089 111 A CA -0.266 51.919 52.037 0.247 0.000 0.736 111 A CB 1.236 20.352 19.000 0.194 0.000 1.195 111 A HN 1.284 nan 8.150 nan 0.000 0.447 112 A N 4.453 127.357 122.820 0.141 0.000 2.462 112 A HA 0.613 4.935 4.320 0.004 0.000 0.243 112 A C -2.025 175.542 177.584 -0.029 0.000 1.076 112 A CA -0.951 51.098 52.037 0.019 0.000 0.773 112 A CB -0.434 18.589 19.000 0.038 0.000 1.010 112 A HN 0.627 nan 8.150 nan 0.000 0.493 113 P HA 0.161 nan 4.420 nan 0.000 0.272 113 P C -0.414 176.860 177.300 -0.042 0.000 1.230 113 P CA -0.087 62.981 63.100 -0.054 0.000 0.788 113 P CB 0.692 32.224 31.700 -0.279 0.000 0.949 114 S N -0.002 115.709 115.700 0.019 0.000 2.654 114 S HA 0.553 5.025 4.470 0.004 0.000 0.283 114 S C -0.046 174.430 174.600 -0.207 0.000 1.180 114 S CA -0.753 57.376 58.200 -0.118 0.000 1.021 114 S CB 1.134 64.306 63.200 -0.047 0.000 1.018 114 S HN 0.290 nan 8.310 nan 0.000 0.532 115 V N 1.936 121.540 119.914 -0.516 0.000 2.588 115 V HA 0.603 4.725 4.120 0.004 0.000 0.304 115 V C -1.391 174.240 176.094 -0.773 0.000 1.042 115 V CA -0.612 61.445 62.300 -0.404 0.000 0.877 115 V CB 0.943 32.601 31.823 -0.275 0.000 0.996 115 V HN 0.829 nan 8.190 nan 0.000 0.425 116 F N 4.449 124.364 119.950 -0.059 0.000 2.556 116 F HA 0.719 5.247 4.527 0.003 0.000 0.314 116 F C -0.290 175.377 175.800 -0.221 0.000 1.106 116 F CA -0.654 57.234 58.000 -0.186 0.000 0.911 116 F CB 2.088 40.980 39.000 -0.180 0.000 1.190 116 F HN 0.404 nan 8.300 nan 0.000 0.448 117 I N 2.862 123.319 120.570 -0.188 0.000 2.533 117 I HA 0.602 4.775 4.170 0.004 0.000 0.290 117 I C -1.936 174.131 176.117 -0.084 0.000 1.056 117 I CA -0.605 60.703 61.300 0.013 0.000 1.057 117 I CB 1.305 39.387 38.000 0.138 0.000 1.240 117 I HN 0.456 nan 8.210 nan 0.000 0.423 118 F N 8.315 128.471 119.950 0.343 0.000 2.467 118 F HA 0.593 5.121 4.527 0.002 0.000 0.336 118 F C -2.148 173.710 175.800 0.097 0.000 1.123 118 F CA -2.152 55.958 58.000 0.183 0.000 0.964 118 F CB 1.505 40.580 39.000 0.125 0.000 1.136 118 F HN 0.285 nan 8.300 nan 0.000 0.447 119 P HA 0.176 nan 4.420 nan 0.000 0.276 119 P C -2.625 174.601 177.300 -0.124 0.000 1.244 119 P CA -1.537 61.265 63.100 -0.497 0.000 0.801 119 P CB 0.142 31.264 31.700 -0.964 0.000 1.006 120 P HA -0.047 nan 4.420 nan 0.000 0.265 120 P C 0.479 177.729 177.300 -0.083 0.000 1.187 120 P CA 0.418 63.459 63.100 -0.099 0.000 0.766 120 P CB 0.067 31.665 31.700 -0.171 0.000 0.820 121 S N 1.499 117.159 115.700 -0.066 0.000 2.576 121 S HA 0.002 4.474 4.470 0.004 0.000 0.272 121 S C 0.805 175.375 174.600 -0.050 0.000 1.352 121 S CA 0.064 58.233 58.200 -0.052 0.000 1.021 121 S CB 0.221 63.392 63.200 -0.048 0.000 0.887 121 S HN 0.449 nan 8.310 nan 0.000 0.542 122 D N 0.342 120.722 120.400 -0.033 0.000 2.213 122 D HA -0.033 4.610 4.640 0.004 0.000 0.205 122 D C 1.560 177.844 176.300 -0.026 0.000 0.961 122 D CA 0.987 54.973 54.000 -0.023 0.000 0.853 122 D CB -0.599 40.196 40.800 -0.009 0.000 0.967 122 D HN 0.816 nan 8.370 nan 0.000 0.496 123 E N 0.852 121.035 120.200 -0.028 0.000 2.026 123 E HA -0.355 3.997 4.350 0.004 0.000 0.206 123 E C 2.063 178.641 176.600 -0.037 0.000 1.028 123 E CA 1.622 58.004 56.400 -0.029 0.000 0.845 123 E CB -0.104 29.579 29.700 -0.030 0.000 0.772 123 E HN 0.286 nan 8.360 nan 0.000 0.462 124 Q N 0.116 119.887 119.800 -0.049 0.000 2.152 124 Q HA -0.221 4.122 4.340 0.004 0.000 0.206 124 Q C 2.396 178.354 176.000 -0.071 0.000 0.985 124 Q CA 1.710 57.475 55.803 -0.063 0.000 0.863 124 Q CB -0.173 28.517 28.738 -0.079 0.000 0.904 124 Q HN 0.440 nan 8.270 nan 0.000 0.422 125 L N 0.437 121.618 121.223 -0.070 0.000 2.217 125 L HA -0.100 4.243 4.340 0.004 0.000 0.211 125 L C 2.328 179.175 176.870 -0.038 0.000 1.107 125 L CA 1.237 56.032 54.840 -0.074 0.000 0.783 125 L CB -0.157 41.867 42.059 -0.058 0.000 0.919 125 L HN 0.063 nan 8.230 nan 0.000 0.442 126 K N -0.587 119.797 120.400 -0.025 0.000 2.148 126 K HA -0.143 4.179 4.320 0.004 0.000 0.204 126 K C 2.199 178.787 176.600 -0.020 0.000 1.050 126 K CA 1.333 57.612 56.287 -0.014 0.000 0.942 126 K CB -0.027 32.467 32.500 -0.011 0.000 0.724 126 K HN 0.558 nan 8.250 nan 0.000 0.446 127 S N -1.346 114.335 115.700 -0.031 0.000 2.453 127 S HA 0.000 4.473 4.470 0.004 0.000 0.231 127 S C 1.413 175.992 174.600 -0.035 0.000 1.005 127 S CA 1.119 59.300 58.200 -0.032 0.000 0.949 127 S CB 0.217 63.394 63.200 -0.038 0.000 0.774 127 S HN 0.499 nan 8.310 nan 0.000 0.510 128 G N 0.200 108.974 108.800 -0.043 0.000 2.336 128 G HA2 -0.104 3.858 3.960 0.004 0.000 0.194 128 G HA3 -0.104 3.858 3.960 0.004 0.000 0.194 128 G C 0.200 175.060 174.900 -0.067 0.000 0.999 128 G CA 0.035 45.110 45.100 -0.041 0.000 0.669 128 G HN 1.200 nan 8.290 nan 0.000 0.482 129 T N -1.281 113.216 114.554 -0.095 0.000 2.924 129 T HA 0.880 5.233 4.350 0.004 0.000 0.291 129 T C -0.303 174.268 174.700 -0.214 0.000 1.045 129 T CA 0.175 62.190 62.100 -0.141 0.000 1.015 129 T CB 2.487 71.288 68.868 -0.111 0.000 1.103 129 T HN 1.705 nan 8.240 nan 0.000 0.496 130 A N 1.205 123.829 122.820 -0.326 0.000 2.343 130 A HA 0.739 5.062 4.320 0.004 0.000 0.316 130 A C -0.207 177.184 177.584 -0.323 0.000 1.104 130 A CA -0.814 50.968 52.037 -0.425 0.000 0.768 130 A CB 1.394 19.854 19.000 -0.899 0.000 1.213 130 A HN 0.739 nan 8.150 nan 0.000 0.456 131 S N 1.136 116.700 115.700 -0.226 0.000 2.530 131 S HA 0.507 4.979 4.470 0.004 0.000 0.322 131 S C -0.457 174.075 174.600 -0.113 0.000 1.085 131 S CA -0.396 57.704 58.200 -0.167 0.000 1.096 131 S CB 1.131 64.267 63.200 -0.106 0.000 0.988 131 S HN 0.591 nan 8.310 nan 0.000 0.466 132 V N 4.417 124.249 119.914 -0.137 0.000 2.394 132 V HA 0.495 4.617 4.120 0.004 0.000 0.282 132 V C -0.162 176.049 176.094 0.195 0.000 1.031 132 V CA -0.598 61.724 62.300 0.037 0.000 0.881 132 V CB 1.564 33.368 31.823 -0.032 0.000 0.982 132 V HN 0.604 nan 8.190 nan 0.000 0.451 133 V N 4.145 124.321 119.914 0.438 0.000 2.448 133 V HA 0.371 4.493 4.120 0.004 0.000 0.295 133 V C -0.066 176.425 176.094 0.663 0.000 1.025 133 V CA -0.464 62.136 62.300 0.501 0.000 0.859 133 V CB 1.795 33.802 31.823 0.307 0.000 0.988 133 V HN 1.011 nan 8.190 nan 0.000 0.431 134 c N 6.121 125.070 118.600 0.581 0.000 2.366 134 c HA 0.672 5.244 4.570 0.004 0.000 0.345 134 c C -0.248 174.026 174.090 0.307 0.000 1.209 134 c CA -0.563 55.948 56.329 0.303 0.000 2.050 134 c CB 0.633 43.109 42.510 -0.056 0.000 2.359 134 c HN 0.870 nan 8.230 nan 0.000 0.527 135 L N 5.568 126.971 121.223 0.299 0.000 2.372 135 L HA 0.549 4.891 4.340 0.004 0.000 0.274 135 L C -1.560 175.468 176.870 0.263 0.000 0.988 135 L CA -0.538 54.507 54.840 0.341 0.000 0.833 135 L CB 1.248 43.621 42.059 0.523 0.000 1.236 135 L HN 0.561 nan 8.230 nan 0.000 0.410 136 L N 4.864 126.216 121.223 0.216 0.000 2.264 136 L HA 0.379 4.721 4.340 0.004 0.000 0.287 136 L C 0.000 177.088 176.870 0.363 0.000 1.039 136 L CA -0.040 54.907 54.840 0.178 0.000 0.829 136 L CB 0.843 42.897 42.059 -0.008 0.000 1.211 136 L HN 0.506 nan 8.230 nan 0.000 0.427 137 N N 2.904 121.813 118.700 0.348 0.000 2.455 137 N HA 0.278 5.021 4.740 0.004 0.000 0.280 137 N C -0.486 175.217 175.510 0.323 0.000 1.055 137 N CA -0.085 53.166 53.050 0.335 0.000 0.961 137 N CB 0.438 39.141 38.487 0.359 0.000 1.121 137 N HN 0.389 nan 8.380 nan 0.000 0.476 138 N N 1.833 120.661 118.700 0.213 0.000 2.573 138 N HA -0.212 4.530 4.740 0.004 0.000 0.280 138 N C -1.653 173.952 175.510 0.158 0.000 1.187 138 N CA 1.125 54.232 53.050 0.096 0.000 0.717 138 N CB -1.280 37.258 38.487 0.085 0.000 0.899 138 N HN 0.523 nan 8.380 nan 0.000 0.546 139 F N -0.814 119.177 119.950 0.069 0.000 2.643 139 F HA 0.836 5.364 4.527 0.002 0.000 0.314 139 F C -0.924 175.024 175.800 0.247 0.000 1.096 139 F CA -1.291 56.734 58.000 0.042 0.000 0.953 139 F CB 1.543 40.410 39.000 -0.221 0.000 1.345 139 F HN 0.066 nan 8.300 nan 0.000 0.468 140 Y N 1.755 122.288 120.300 0.389 0.000 2.521 140 Y HA 0.547 5.100 4.550 0.005 0.000 0.328 140 Y C -2.938 173.271 175.900 0.514 0.000 1.151 140 Y CA -2.039 56.303 58.100 0.403 0.000 1.054 140 Y CB 2.491 41.049 38.460 0.164 0.000 1.338 140 Y HN 0.518 nan 8.280 nan 0.000 0.453 141 P HA 0.150 nan 4.420 nan 0.000 0.288 141 P C 0.037 177.370 177.300 0.056 0.000 1.291 141 P CA 0.123 62.761 63.100 -0.769 0.000 0.766 141 P CB 0.936 32.312 31.700 -0.540 0.000 1.242 142 R N -0.386 120.077 120.500 -0.061 0.000 2.092 142 R HA -0.094 4.249 4.340 0.004 0.000 0.231 142 R C 0.262 176.679 176.300 0.196 0.000 1.119 142 R CA 1.222 57.274 56.100 -0.081 0.000 0.970 142 R CB -0.629 29.339 30.300 -0.553 0.000 0.864 142 R HN 0.403 nan 8.270 nan 0.000 0.440 143 E N 0.311 120.559 120.200 0.079 0.000 2.351 143 E HA 0.298 4.651 4.350 0.004 0.000 0.266 143 E C -1.110 175.543 176.600 0.088 0.000 1.031 143 E CA 0.512 56.939 56.400 0.045 0.000 0.911 143 E CB 1.444 31.125 29.700 -0.031 0.000 0.986 143 E HN 0.387 nan 8.360 nan 0.000 0.446 144 A N 3.712 126.552 122.820 0.035 0.000 2.427 144 A HA 0.476 4.799 4.320 0.004 0.000 0.298 144 A C -0.699 176.846 177.584 -0.065 0.000 1.036 144 A CA -0.855 51.145 52.037 -0.062 0.000 0.701 144 A CB 1.176 19.985 19.000 -0.319 0.000 1.250 144 A HN 0.397 nan 8.150 nan 0.000 0.412 145 K N 1.496 121.853 120.400 -0.072 0.000 2.130 145 K HA 0.652 4.975 4.320 0.004 0.000 0.268 145 K C -1.281 175.256 176.600 -0.104 0.000 0.983 145 K CA -0.348 55.900 56.287 -0.065 0.000 0.893 145 K CB 1.378 33.847 32.500 -0.053 0.000 1.066 145 K HN 0.465 nan 8.250 nan 0.000 0.450 146 V N 4.923 124.777 119.914 -0.100 0.000 2.409 146 V HA 0.223 4.345 4.120 0.004 0.000 0.290 146 V C -0.600 175.396 176.094 -0.162 0.000 1.017 146 V CA -0.901 61.292 62.300 -0.178 0.000 0.841 146 V CB 1.496 33.207 31.823 -0.186 0.000 1.003 146 V HN 0.739 nan 8.190 nan 0.000 0.426 147 Q N 3.063 122.748 119.800 -0.192 0.000 2.256 147 Q HA 0.403 4.746 4.340 0.004 0.000 0.257 147 Q C -1.320 174.578 176.000 -0.169 0.000 0.936 147 Q CA -0.384 55.358 55.803 -0.102 0.000 0.903 147 Q CB 2.689 31.391 28.738 -0.061 0.000 1.263 147 Q HN 0.711 nan 8.270 nan 0.000 0.440 148 W N 1.905 123.206 121.300 0.001 0.000 2.390 148 W HA 0.331 4.994 4.660 0.005 0.000 0.312 148 W C -0.014 176.496 176.519 -0.014 0.000 1.123 148 W CA -0.447 56.902 57.345 0.006 0.000 1.202 148 W CB 1.179 30.658 29.460 0.032 0.000 1.251 148 W HN 0.257 nan 8.180 nan 0.000 0.511 149 K N 2.207 122.741 120.400 0.224 0.000 2.358 149 K HA 0.476 4.799 4.320 0.004 0.000 0.260 149 K C -1.055 175.582 176.600 0.062 0.000 0.956 149 K CA -0.611 55.731 56.287 0.093 0.000 0.834 149 K CB 1.747 34.251 32.500 0.007 0.000 1.102 149 K HN 0.190 nan 8.250 nan 0.000 0.431 150 V N 4.049 123.946 119.914 -0.028 0.000 2.383 150 V HA 0.092 4.214 4.120 0.004 0.000 0.275 150 V C -0.289 175.647 176.094 -0.264 0.000 1.036 150 V CA -0.302 61.871 62.300 -0.213 0.000 0.889 150 V CB 1.213 32.856 31.823 -0.299 0.000 0.985 150 V HN 0.862 nan 8.190 nan 0.000 0.459 151 D N 4.567 124.796 120.400 -0.285 0.000 2.686 151 D HA -0.258 4.385 4.640 0.004 0.000 0.235 151 D C 1.132 177.364 176.300 -0.112 0.000 1.160 151 D CA 1.462 55.354 54.000 -0.180 0.000 0.645 151 D CB -1.098 39.631 40.800 -0.119 0.000 1.039 151 D HN 0.972 nan 8.370 nan 0.000 0.423 152 N N -2.461 116.179 118.700 -0.099 0.000 2.929 152 N HA -0.323 4.419 4.740 0.004 0.000 0.234 152 N C 0.084 175.563 175.510 -0.052 0.000 0.908 152 N CA 0.950 53.962 53.050 -0.064 0.000 0.993 152 N CB -0.586 37.871 38.487 -0.051 0.000 1.075 152 N HN 0.434 nan 8.380 nan 0.000 0.603 153 A N 1.179 123.958 122.820 -0.069 0.000 2.396 153 A HA 0.428 4.750 4.320 0.004 0.000 0.279 153 A C 0.249 177.814 177.584 -0.032 0.000 1.165 153 A CA -0.237 51.768 52.037 -0.054 0.000 0.824 153 A CB 0.528 19.480 19.000 -0.080 0.000 1.100 153 A HN 0.364 nan 8.150 nan 0.000 0.516 154 L N 3.193 124.413 121.223 -0.005 0.000 2.534 154 L HA 0.111 4.454 4.340 0.004 0.000 0.271 154 L C 0.304 177.197 176.870 0.039 0.000 1.178 154 L CA 0.538 55.395 54.840 0.027 0.000 0.907 154 L CB 0.156 42.230 42.059 0.024 0.000 1.164 154 L HN 0.688 nan 8.230 nan 0.000 0.482 155 Q N 3.389 123.239 119.800 0.084 0.000 2.368 155 Q HA 0.483 4.826 4.340 0.004 0.000 0.237 155 Q C -0.461 175.588 176.000 0.082 0.000 0.987 155 Q CA -0.193 55.657 55.803 0.078 0.000 0.896 155 Q CB 1.465 30.268 28.738 0.110 0.000 1.241 155 Q HN 0.783 nan 8.270 nan 0.000 0.485 156 S N -1.741 113.992 115.700 0.054 0.000 2.560 156 S HA 0.480 4.952 4.470 0.004 0.000 0.283 156 S C 0.223 174.844 174.600 0.034 0.000 1.141 156 S CA 0.269 58.499 58.200 0.051 0.000 0.902 156 S CB 1.051 64.274 63.200 0.039 0.000 1.104 156 S HN 0.847 nan 8.310 nan 0.000 0.454 157 G N 3.223 112.045 108.800 0.036 0.000 2.257 157 G HA2 -0.298 3.664 3.960 0.004 0.000 0.267 157 G HA3 -0.298 3.664 3.960 0.004 0.000 0.267 157 G C 0.230 175.137 174.900 0.012 0.000 0.984 157 G CA 0.878 45.992 45.100 0.024 0.000 0.626 157 G HN 1.138 nan 8.290 nan 0.000 0.540 158 N N 0.026 118.728 118.700 0.002 0.000 2.389 158 N HA 0.390 5.132 4.740 0.004 0.000 0.260 158 N C 0.040 175.509 175.510 -0.068 0.000 1.191 158 N CA 0.650 53.681 53.050 -0.032 0.000 0.885 158 N CB 0.206 38.669 38.487 -0.040 0.000 1.162 158 N HN 1.019 nan 8.380 nan 0.000 0.512 159 S N -1.508 114.182 115.700 -0.017 0.000 2.541 159 S HA 0.554 5.026 4.470 0.004 0.000 0.271 159 S C -0.979 173.657 174.600 0.060 0.000 1.133 159 S CA -0.793 57.406 58.200 -0.001 0.000 0.876 159 S CB 2.409 65.647 63.200 0.063 0.000 1.105 159 S HN 0.152 nan 8.310 nan 0.000 0.470 160 Q N 0.235 120.078 119.800 0.072 0.000 2.445 160 Q HA 0.691 5.034 4.340 0.004 0.000 0.281 160 Q C -1.313 174.758 176.000 0.119 0.000 1.101 160 Q CA -0.807 55.043 55.803 0.079 0.000 0.833 160 Q CB 2.311 31.078 28.738 0.047 0.000 1.416 160 Q HN 0.812 nan 8.270 nan 0.000 0.451 161 E N 0.087 120.347 120.200 0.100 0.000 2.343 161 E HA 0.502 4.854 4.350 0.004 0.000 0.278 161 E C -1.938 174.716 176.600 0.089 0.000 0.910 161 E CA -0.341 56.127 56.400 0.112 0.000 0.757 161 E CB 2.202 31.966 29.700 0.107 0.000 1.218 161 E HN 0.405 nan 8.360 nan 0.000 0.435 162 S N 2.278 118.037 115.700 0.098 0.000 2.540 162 S HA 0.653 5.125 4.470 0.004 0.000 0.275 162 S C -1.510 173.152 174.600 0.102 0.000 1.123 162 S CA -0.530 57.721 58.200 0.084 0.000 0.907 162 S CB 1.473 64.715 63.200 0.070 0.000 1.081 162 S HN 0.225 nan 8.310 nan 0.000 0.476 163 V N 3.046 123.014 119.914 0.091 0.000 2.960 163 V HA 0.736 4.859 4.120 0.004 0.000 0.315 163 V C 0.496 176.647 176.094 0.094 0.000 1.087 163 V CA -0.622 61.742 62.300 0.105 0.000 0.982 163 V CB 2.133 34.004 31.823 0.080 0.000 1.039 163 V HN 1.071 nan 8.190 nan 0.000 0.437 164 T N -0.696 113.926 114.554 0.112 0.000 2.936 164 T HA 0.603 4.956 4.350 0.004 0.000 0.282 164 T C -0.322 174.485 174.700 0.180 0.000 1.003 164 T CA -0.805 61.359 62.100 0.107 0.000 1.005 164 T CB 1.641 70.553 68.868 0.073 0.000 1.097 164 T HN 0.527 nan 8.240 nan 0.000 0.532 165 E N 0.723 121.007 120.200 0.140 0.000 2.369 165 E HA 0.169 4.521 4.350 0.004 0.000 0.255 165 E C 0.206 176.850 176.600 0.072 0.000 1.172 165 E CA -0.409 56.093 56.400 0.171 0.000 0.932 165 E CB 0.399 30.157 29.700 0.096 0.000 1.040 165 E HN 0.623 nan 8.360 nan 0.000 0.454 166 Q N 0.837 120.612 119.800 -0.041 0.000 2.330 166 Q HA -0.035 4.308 4.340 0.004 0.000 0.279 166 Q C -0.421 175.463 176.000 -0.193 0.000 1.024 166 Q CA 0.362 55.963 55.803 -0.337 0.000 0.900 166 Q CB 0.362 28.891 28.738 -0.349 0.000 1.221 166 Q HN 0.337 nan 8.270 nan 0.000 0.396 167 D N 0.172 120.442 120.400 -0.217 0.000 2.455 167 D HA -0.055 4.588 4.640 0.004 0.000 0.241 167 D C 0.905 177.122 176.300 -0.138 0.000 1.138 167 D CA 0.397 54.311 54.000 -0.143 0.000 0.877 167 D CB 0.846 41.566 40.800 -0.133 0.000 1.187 167 D HN 0.509 nan 8.370 nan 0.000 0.451 168 S N 3.148 118.778 115.700 -0.117 0.000 2.419 168 S HA -0.263 4.209 4.470 0.004 0.000 0.233 168 S C 1.608 176.130 174.600 -0.130 0.000 1.016 168 S CA 1.337 59.454 58.200 -0.138 0.000 0.974 168 S CB -0.219 62.901 63.200 -0.132 0.000 0.786 168 S HN 0.699 nan 8.310 nan 0.000 0.492 169 K N 1.644 121.982 120.400 -0.105 0.000 2.306 169 K HA 0.059 4.381 4.320 0.004 0.000 0.200 169 K C 1.134 177.683 176.600 -0.084 0.000 1.083 169 K CA 0.948 57.183 56.287 -0.086 0.000 0.959 169 K CB 0.085 32.544 32.500 -0.068 0.000 0.994 169 K HN 0.378 nan 8.250 nan 0.000 0.492 170 D N -0.134 120.208 120.400 -0.097 0.000 2.433 170 D HA 0.071 4.713 4.640 0.004 0.000 0.211 170 D C -0.370 175.837 176.300 -0.157 0.000 1.114 170 D CA 0.188 54.126 54.000 -0.104 0.000 0.837 170 D CB 0.523 41.278 40.800 -0.076 0.000 0.984 170 D HN 0.150 nan 8.370 nan 0.000 0.505 171 S N -0.433 115.155 115.700 -0.187 0.000 3.473 171 S HA -0.204 4.268 4.470 0.004 0.000 0.339 171 S C 0.666 175.066 174.600 -0.334 0.000 1.148 171 S CA 1.119 59.159 58.200 -0.268 0.000 0.969 171 S CB -2.807 60.229 63.200 -0.273 0.000 0.936 171 S HN 0.833 nan 8.310 nan 0.000 0.530 172 T N -1.586 112.804 114.554 -0.275 0.000 2.862 172 T HA 0.711 5.063 4.350 0.004 0.000 0.276 172 T C -0.056 174.362 174.700 -0.470 0.000 0.974 172 T CA -0.649 61.284 62.100 -0.278 0.000 0.966 172 T CB 0.854 69.644 68.868 -0.131 0.000 1.072 172 T HN 0.229 nan 8.240 nan 0.000 0.538 173 Y N -0.839 119.209 120.300 -0.420 0.000 2.602 173 Y HA 0.650 5.204 4.550 0.006 0.000 0.330 173 Y C 0.651 176.097 175.900 -0.756 0.000 1.114 173 Y CA -0.873 56.894 58.100 -0.554 0.000 1.182 173 Y CB 2.477 40.543 38.460 -0.656 0.000 1.305 173 Y HN 0.740 nan 8.280 nan 0.000 0.502 174 S N 1.206 116.805 115.700 -0.168 0.000 2.588 174 S HA 0.680 5.152 4.470 0.004 0.000 0.275 174 S C -1.884 172.872 174.600 0.262 0.000 1.130 174 S CA -0.782 57.466 58.200 0.081 0.000 0.855 174 S CB 2.035 65.296 63.200 0.103 0.000 1.116 174 S HN 0.545 nan 8.310 nan 0.000 0.472 175 L N 1.794 123.252 121.223 0.392 0.000 2.455 175 L HA 0.801 5.144 4.340 0.004 0.000 0.264 175 L C -1.041 175.962 176.870 0.222 0.000 0.968 175 L CA -0.130 54.885 54.840 0.292 0.000 0.827 175 L CB 2.034 44.286 42.059 0.321 0.000 1.317 175 L HN 0.706 nan 8.230 nan 0.000 0.407 176 S N 2.774 118.581 115.700 0.180 0.000 2.532 176 S HA 0.724 5.196 4.470 0.004 0.000 0.299 176 S C -1.183 173.528 174.600 0.186 0.000 1.105 176 S CA -0.374 57.934 58.200 0.181 0.000 1.018 176 S CB 1.802 65.090 63.200 0.145 0.000 1.021 176 S HN 0.677 nan 8.310 nan 0.000 0.483 177 S N 2.981 118.827 115.700 0.244 0.000 2.557 177 S HA 0.735 5.207 4.470 0.004 0.000 0.291 177 S C -1.058 173.799 174.600 0.429 0.000 1.116 177 S CA -0.402 57.986 58.200 0.313 0.000 0.992 177 S CB 1.482 64.881 63.200 0.331 0.000 1.028 177 S HN 0.794 nan 8.310 nan 0.000 0.484 178 T N 4.771 119.500 114.554 0.291 0.000 2.792 178 T HA 0.466 4.818 4.350 0.004 0.000 0.280 178 T C -0.942 173.712 174.700 -0.077 0.000 0.990 178 T CA -0.465 61.722 62.100 0.145 0.000 0.960 178 T CB 1.157 70.062 68.868 0.061 0.000 0.939 178 T HN 0.522 nan 8.240 nan 0.000 0.439 179 L N 3.720 124.667 121.223 -0.458 0.000 2.275 179 L HA 0.592 4.935 4.340 0.004 0.000 0.288 179 L C -0.281 176.358 176.870 -0.384 0.000 1.046 179 L CA 0.221 54.645 54.840 -0.693 0.000 0.805 179 L CB 0.948 42.128 42.059 -1.465 0.000 1.193 179 L HN 0.627 nan 8.230 nan 0.000 0.426 180 T N 6.747 121.150 114.554 -0.252 0.000 2.809 180 T HA 0.579 4.932 4.350 0.004 0.000 0.296 180 T C -0.164 174.444 174.700 -0.154 0.000 1.015 180 T CA -0.342 61.646 62.100 -0.187 0.000 0.954 180 T CB 0.508 69.302 68.868 -0.123 0.000 0.950 180 T HN 0.437 nan 8.240 nan 0.000 0.450 181 L N 1.678 122.794 121.223 -0.178 0.000 2.286 181 L HA 0.651 4.994 4.340 0.004 0.000 0.265 181 L C 0.821 177.608 176.870 -0.138 0.000 1.012 181 L CA -1.093 53.687 54.840 -0.100 0.000 0.818 181 L CB 1.973 44.044 42.059 0.019 0.000 1.337 181 L HN 0.612 nan 8.230 nan 0.000 0.438 182 S N -0.766 114.904 115.700 -0.050 0.000 2.607 182 S HA 0.368 4.840 4.470 0.004 0.000 0.272 182 S C -0.011 174.584 174.600 -0.009 0.000 1.166 182 S CA -0.880 57.293 58.200 -0.045 0.000 1.021 182 S CB 0.651 63.853 63.200 0.003 0.000 1.113 182 S HN 0.394 nan 8.310 nan 0.000 0.531 187 E N 1.071 121.360 120.200 0.148 0.000 2.435 187 E HA -0.025 4.327 4.350 0.004 0.000 0.195 187 E C 2.010 178.548 176.600 -0.103 0.000 1.029 187 E CA 0.633 57.020 56.400 -0.021 0.000 0.865 187 E CB 0.116 29.865 29.700 0.081 0.000 0.833 187 E HN 0.611 nan 8.360 nan 0.000 0.510 188 K N 1.553 121.877 120.400 -0.126 0.000 2.296 188 K HA -0.223 4.100 4.320 0.004 0.000 0.206 188 K C 0.573 176.712 176.600 -0.769 0.000 1.042 188 K CA 2.207 58.260 56.287 -0.390 0.000 0.934 188 K CB -0.922 31.359 32.500 -0.365 0.000 0.727 188 K HN 0.444 nan 8.250 nan 0.000 0.480 189 H N -4.170 114.825 119.070 -0.126 0.000 2.949 189 H HA 0.593 5.151 4.556 0.004 0.000 0.356 189 H C 0.795 175.942 175.328 -0.302 0.000 1.212 189 H CA -0.518 55.397 56.048 -0.222 0.000 1.136 189 H CB 2.126 31.712 29.762 -0.293 0.000 1.869 189 H HN 0.042 nan 8.280 nan 0.000 0.556 190 K N 0.063 120.339 120.400 -0.207 0.000 2.325 190 K HA 0.289 4.611 4.320 0.004 0.000 0.203 190 K C -0.581 175.855 176.600 -0.273 0.000 1.128 190 K CA 0.296 56.481 56.287 -0.169 0.000 0.931 190 K CB 0.935 33.389 32.500 -0.076 0.000 1.125 190 K HN 0.280 nan 8.250 nan 0.000 0.487 191 V N 3.239 122.919 119.914 -0.389 0.000 2.334 191 V HA 0.245 4.368 4.120 0.004 0.000 0.267 191 V C -1.118 174.624 176.094 -0.586 0.000 1.040 191 V CA -0.611 61.471 62.300 -0.363 0.000 0.866 191 V CB 0.208 31.908 31.823 -0.205 0.000 1.019 191 V HN 0.131 nan 8.190 nan 0.000 0.468 192 Y N 3.369 123.468 120.300 -0.334 0.000 2.425 192 Y HA 0.656 5.207 4.550 0.002 0.000 0.347 192 Y C 0.579 176.294 175.900 -0.309 0.000 0.976 192 Y CA -0.264 57.627 58.100 -0.349 0.000 1.190 192 Y CB 1.262 39.404 38.460 -0.530 0.000 1.136 192 Y HN 0.683 nan 8.280 nan 0.000 0.517 193 A N 2.581 125.419 122.820 0.031 0.000 2.386 193 A HA 0.688 5.011 4.320 0.004 0.000 0.311 193 A C -1.404 176.165 177.584 -0.024 0.000 1.068 193 A CA -0.711 51.310 52.037 -0.027 0.000 0.743 193 A CB 1.171 20.130 19.000 -0.069 0.000 1.258 193 A HN 0.815 nan 8.150 nan 0.000 0.429 194 c N 1.787 120.256 118.600 -0.217 0.000 2.364 194 c HA 0.734 5.306 4.570 0.004 0.000 0.324 194 c C -0.491 173.388 174.090 -0.352 0.000 1.234 194 c CA -0.268 55.747 56.329 -0.523 0.000 1.417 194 c CB 0.065 42.164 42.510 -0.685 0.000 2.101 194 c HN 0.916 nan 8.230 nan 0.000 0.466 195 E N 4.658 124.662 120.200 -0.326 0.000 2.186 195 E HA 0.530 4.883 4.350 0.004 0.000 0.255 195 E C -1.171 175.309 176.600 -0.200 0.000 0.881 195 E CA -0.290 55.983 56.400 -0.211 0.000 0.752 195 E CB 1.469 31.083 29.700 -0.144 0.000 1.176 195 E HN 0.639 nan 8.360 nan 0.000 0.421 196 V N 3.464 123.265 119.914 -0.188 0.000 2.509 196 V HA 0.407 4.530 4.120 0.004 0.000 0.284 196 V C 0.103 176.125 176.094 -0.121 0.000 1.047 196 V CA -0.371 61.825 62.300 -0.175 0.000 0.952 196 V CB 1.572 33.274 31.823 -0.202 0.000 0.988 196 V HN 0.780 nan 8.190 nan 0.000 0.469 197 T N 1.642 116.137 114.554 -0.098 0.000 2.879 197 T HA 0.712 5.064 4.350 0.004 0.000 0.290 197 T C -0.923 173.766 174.700 -0.019 0.000 0.993 197 T CA -0.707 61.359 62.100 -0.056 0.000 0.975 197 T CB 1.314 70.148 68.868 -0.055 0.000 0.981 197 T HN 0.957 nan 8.240 nan 0.000 0.439 198 H N 1.142 120.139 119.070 -0.121 0.000 3.085 198 H HA 0.313 4.871 4.556 0.003 0.000 0.356 198 H C 1.005 176.297 175.328 -0.059 0.000 1.178 198 H CA -0.677 55.301 56.048 -0.117 0.000 1.214 198 H CB 2.032 31.673 29.762 -0.201 0.000 1.881 198 H HN 0.670 nan 8.280 nan 0.000 0.538 199 Q N 2.654 122.101 119.800 -0.588 0.000 2.297 199 Q HA -0.043 4.300 4.340 0.004 0.000 0.208 199 Q C 0.954 176.889 176.000 -0.108 0.000 0.981 199 Q CA 1.764 57.394 55.803 -0.289 0.000 0.876 199 Q CB -0.055 28.510 28.738 -0.288 0.000 0.921 199 Q HN 0.741 nan 8.270 nan 0.000 0.446 200 G N 0.541 109.357 108.800 0.026 0.000 2.985 200 G HA2 0.165 4.127 3.960 0.004 0.000 0.209 200 G HA3 0.165 4.127 3.960 0.004 0.000 0.209 200 G C -0.082 174.910 174.900 0.154 0.000 1.165 200 G CA -0.344 44.867 45.100 0.184 0.000 0.776 200 G HN 0.166 nan 8.290 nan 0.000 0.541 201 L N 1.873 123.171 121.223 0.125 0.000 2.272 201 L HA 0.303 4.645 4.340 0.004 0.000 0.289 201 L C 1.630 178.512 176.870 0.020 0.000 1.032 201 L CA -0.475 54.397 54.840 0.053 0.000 0.810 201 L CB 1.323 43.400 42.059 0.030 0.000 1.205 201 L HN 0.143 nan 8.230 nan 0.000 0.422 202 S N 0.881 116.588 115.700 0.011 0.000 2.481 202 S HA 0.031 4.504 4.470 0.004 0.000 0.231 202 S C 0.680 175.274 174.600 -0.009 0.000 0.996 202 S CA 0.447 58.647 58.200 0.001 0.000 0.942 202 S CB -0.136 63.066 63.200 0.003 0.000 0.768 202 S HN 0.681 nan 8.310 nan 0.000 0.520 203 S N -0.049 115.643 115.700 -0.014 0.000 2.638 203 S HA 0.733 5.205 4.470 0.004 0.000 0.274 203 S C -3.496 171.085 174.600 -0.031 0.000 1.157 203 S CA -1.632 56.554 58.200 -0.023 0.000 0.826 203 S CB 0.771 63.957 63.200 -0.023 0.000 1.139 203 S HN 0.052 nan 8.310 nan 0.000 0.474 204 P HA 0.432 nan 4.420 nan 0.000 0.272 204 P C -1.227 176.033 177.300 -0.066 0.000 1.230 204 P CA -0.510 62.557 63.100 -0.055 0.000 0.788 204 P CB 0.460 32.125 31.700 -0.058 0.000 0.949 205 V N 2.317 122.179 119.914 -0.087 0.000 2.444 205 V HA 0.282 4.404 4.120 0.004 0.000 0.294 205 V C 0.046 176.065 176.094 -0.126 0.000 1.022 205 V CA -0.244 61.995 62.300 -0.102 0.000 0.850 205 V CB 1.773 33.529 31.823 -0.112 0.000 0.992 205 V HN 0.545 nan 8.190 nan 0.000 0.426 206 T N 5.702 120.187 114.554 -0.115 0.000 2.907 206 T HA 0.551 4.904 4.350 0.004 0.000 0.284 206 T C -0.441 174.182 174.700 -0.129 0.000 1.004 206 T CA -0.751 61.273 62.100 -0.128 0.000 1.063 206 T CB 1.027 69.834 68.868 -0.101 0.000 0.992 206 T HN 0.401 nan 8.240 nan 0.000 0.483 207 K N 2.128 122.443 120.400 -0.141 0.000 2.443 207 K HA 0.641 4.963 4.320 0.004 0.000 0.252 207 K C -0.708 175.847 176.600 -0.074 0.000 0.933 207 K CA -0.693 55.528 56.287 -0.110 0.000 0.792 207 K CB 2.213 34.631 32.500 -0.137 0.000 1.185 207 K HN 0.830 nan 8.250 nan 0.000 0.425 208 S N 1.172 116.852 115.700 -0.033 0.000 2.651 208 S HA 0.833 5.305 4.470 0.004 0.000 0.279 208 S C -0.725 173.921 174.600 0.076 0.000 1.148 208 S CA -0.870 57.300 58.200 -0.050 0.000 0.837 208 S CB 1.227 64.371 63.200 -0.093 0.000 1.138 208 S HN 0.452 nan 8.310 nan 0.000 0.478 209 F N -0.494 119.531 119.950 0.124 0.000 2.640 209 F HA 0.785 5.314 4.527 0.002 0.000 0.324 209 F C -0.441 175.438 175.800 0.132 0.000 1.077 209 F CA -1.219 56.851 58.000 0.118 0.000 0.965 209 F CB 0.405 39.488 39.000 0.138 0.000 1.351 209 F HN 0.667 nan 8.300 nan 0.000 0.487 210 N N -0.540 118.396 118.700 0.392 0.000 2.681 210 N HA 0.496 5.238 4.740 0.004 0.000 0.311 210 N C -0.839 174.951 175.510 0.467 0.000 1.303 210 N CA -1.254 51.983 53.050 0.313 0.000 0.926 210 N CB 0.717 39.297 38.487 0.154 0.000 1.136 210 N HN 0.468 nan 8.380 nan 0.000 0.592 211 R N 0.278 120.956 120.500 0.297 0.000 3.863 211 R HA 0.376 4.718 4.340 0.004 0.000 0.304 211 R C -0.389 175.997 176.300 0.144 0.000 1.485 211 R CA -0.460 55.791 56.100 0.251 0.000 1.355 211 R CB 0.002 30.436 30.300 0.222 0.000 1.457 211 R HN 0.628 nan 8.270 nan 0.000 0.669 212 G N 0.000 108.878 108.800 0.129 0.000 5.446 212 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 212 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 212 G CA 0.000 45.149 45.100 0.081 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925