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 1c5d_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPPS LSASLGDKVT ITcQASQDIN KYIAWYQQKP GKAPRQLIRY DATA SEQUENCE TSILVLGTPS RFSGSGSGRD FSFSISNVAS EDIASYYcLQ YGNLYTFGAG DATA SEQUENCE TKLEIKRADA APTVSIFPPS TEQLATGGAS VVcLMNNFYP RDISVKWKID DATA SEQUENCE GTERRDGVLD SVTDQDSKDS TYSMSSTLSL TKADYESHNL YTcEVVHKTS DATA SEQUENCE SSPVVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 I N 0.208 120.773 120.570 -0.008 0.000 2.634 2 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 2 I C 0.246 176.367 176.117 0.008 0.000 1.124 2 I CA -0.084 61.212 61.300 -0.006 0.000 1.417 2 I CB 0.436 38.420 38.000 -0.026 0.000 1.396 2 I HN 0.109 nan 8.210 nan 0.000 0.571 3 Q N 5.559 125.371 119.800 0.020 0.000 2.256 3 Q HA 0.504 4.844 4.340 -0.000 0.000 0.257 3 Q C -0.921 175.103 176.000 0.040 0.000 0.936 3 Q CA -0.685 55.139 55.803 0.034 0.000 0.903 3 Q CB 2.100 30.863 28.738 0.041 0.000 1.263 3 Q HN 0.419 nan 8.270 nan 0.000 0.440 4 M N 2.265 121.894 119.600 0.049 0.000 2.023 4 M HA 0.241 4.721 4.480 -0.000 0.000 0.325 4 M C -0.925 175.428 176.300 0.088 0.000 0.963 4 M CA -0.395 54.938 55.300 0.054 0.000 0.928 4 M CB 1.125 33.736 32.600 0.018 0.000 1.429 4 M HN 0.466 nan 8.290 nan 0.000 0.404 5 T N 2.885 117.498 114.554 0.098 0.000 2.863 5 T HA 0.252 4.602 4.350 -0.000 0.000 0.299 5 T C 0.264 175.047 174.700 0.137 0.000 0.973 5 T CA -0.141 62.023 62.100 0.107 0.000 0.994 5 T CB 0.198 69.121 68.868 0.092 0.000 0.961 5 T HN 0.533 nan 8.240 nan 0.000 0.552 6 Q N 2.821 122.711 119.800 0.151 0.000 2.259 6 Q HA 0.507 4.847 4.340 -0.000 0.000 0.249 6 Q C -0.343 175.754 176.000 0.161 0.000 0.914 6 Q CA -0.529 55.391 55.803 0.195 0.000 0.904 6 Q CB 0.677 29.546 28.738 0.218 0.000 1.213 6 Q HN 0.709 nan 8.270 nan 0.000 0.428 7 S N 3.620 119.423 115.700 0.172 0.000 2.533 7 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 7 S C -2.948 171.711 174.600 0.100 0.000 1.143 7 S CA -1.293 56.976 58.200 0.116 0.000 0.891 7 S CB 2.143 65.397 63.200 0.090 0.000 1.105 7 S HN 0.553 nan 8.310 nan 0.000 0.468 8 P HA 0.442 nan 4.420 nan 0.000 0.280 8 P C -2.167 175.176 177.300 0.071 0.000 1.272 8 P CA -1.763 61.372 63.100 0.058 0.000 0.819 8 P CB 0.670 32.391 31.700 0.034 0.000 1.122 9 P HA -0.066 nan 4.420 nan 0.000 0.216 9 P C 0.433 177.771 177.300 0.063 0.000 1.153 9 P CA 1.405 64.543 63.100 0.064 0.000 0.844 9 P CB 0.036 31.770 31.700 0.058 0.000 0.787 10 S N -0.931 114.805 115.700 0.059 0.000 2.595 10 S HA 0.656 5.126 4.470 -0.000 0.000 0.281 10 S C -1.246 173.388 174.600 0.056 0.000 1.117 10 S CA -0.816 57.423 58.200 0.065 0.000 0.873 10 S CB 1.816 65.055 63.200 0.065 0.000 1.108 10 S HN -0.062 nan 8.310 nan 0.000 0.477 11 L N 1.630 122.891 121.223 0.063 0.000 2.470 11 L HA 0.711 5.051 4.340 -0.000 0.000 0.268 11 L C -0.722 176.182 176.870 0.057 0.000 0.964 11 L CA -0.234 54.631 54.840 0.042 0.000 0.839 11 L CB 2.028 44.097 42.059 0.017 0.000 1.276 11 L HN 0.984 nan 8.230 nan 0.000 0.403 12 S N 4.050 119.780 115.700 0.050 0.000 2.426 12 S HA 0.851 5.321 4.470 -0.000 0.000 0.236 12 S C -0.396 174.227 174.600 0.039 0.000 1.368 12 S CA -0.139 58.102 58.200 0.069 0.000 1.154 12 S CB 0.136 63.389 63.200 0.090 0.000 1.037 12 S HN 0.861 nan 8.310 nan 0.000 0.481 13 A N 3.094 125.924 122.820 0.017 0.000 2.312 13 A HA 0.802 5.122 4.320 -0.000 0.000 0.328 13 A C 0.368 177.942 177.584 -0.017 0.000 1.158 13 A CA -0.664 51.366 52.037 -0.012 0.000 0.821 13 A CB 0.897 19.869 19.000 -0.046 0.000 1.170 13 A HN 0.728 nan 8.150 nan 0.000 0.490 14 S N 0.864 116.549 115.700 -0.025 0.000 2.585 14 S HA 0.345 4.815 4.470 -0.000 0.000 0.273 14 S C 0.265 174.838 174.600 -0.045 0.000 1.339 14 S CA -0.600 57.579 58.200 -0.035 0.000 1.028 14 S CB 0.399 63.581 63.200 -0.030 0.000 0.906 14 S HN 0.764 nan 8.310 nan 0.000 0.528 15 L N 2.277 123.470 121.223 -0.052 0.000 2.529 15 L HA 0.351 4.691 4.340 -0.000 0.000 0.287 15 L C 1.424 178.267 176.870 -0.045 0.000 1.241 15 L CA 1.970 56.781 54.840 -0.048 0.000 0.857 15 L CB -0.657 41.372 42.059 -0.050 0.000 1.113 15 L HN 1.037 nan 8.230 nan 0.000 0.504 16 G N 1.887 110.660 108.800 -0.045 0.000 2.189 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 16 G C 0.362 175.225 174.900 -0.062 0.000 0.975 16 G CA 0.452 45.524 45.100 -0.048 0.000 0.644 16 G HN 0.728 nan 8.290 nan 0.000 0.537 17 D N 0.042 120.400 120.400 -0.070 0.000 2.369 17 D HA 0.481 5.121 4.640 -0.000 0.000 0.241 17 D C 0.696 176.926 176.300 -0.117 0.000 1.271 17 D CA 0.290 54.241 54.000 -0.083 0.000 0.942 17 D CB 0.486 41.238 40.800 -0.080 0.000 1.129 17 D HN 0.425 nan 8.370 nan 0.000 0.476 18 K N 0.586 120.906 120.400 -0.134 0.000 2.307 18 K HA 0.478 4.798 4.320 -0.000 0.000 0.263 18 K C -1.029 175.439 176.600 -0.220 0.000 0.973 18 K CA -0.755 55.422 56.287 -0.184 0.000 0.846 18 K CB 0.878 33.281 32.500 -0.162 0.000 1.100 18 K HN 0.245 nan 8.250 nan 0.000 0.438 19 V N 0.601 120.330 119.914 -0.308 0.000 2.732 19 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 19 V C -0.721 175.077 176.094 -0.493 0.000 1.053 19 V CA -0.357 61.736 62.300 -0.346 0.000 0.957 19 V CB 1.749 33.364 31.823 -0.346 0.000 1.018 19 V HN 0.767 nan 8.190 nan 0.000 0.452 20 T N 4.953 119.250 114.554 -0.428 0.000 2.928 20 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 20 T C -0.656 173.799 174.700 -0.408 0.000 1.000 20 T CA -0.056 61.745 62.100 -0.500 0.000 0.989 20 T CB 1.202 69.879 68.868 -0.319 0.000 1.005 20 T HN 0.686 nan 8.240 nan 0.000 0.442 21 I N 2.512 122.758 120.570 -0.539 0.000 2.404 21 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 21 I C 0.222 176.293 176.117 -0.076 0.000 0.992 21 I CA -0.340 60.830 61.300 -0.217 0.000 1.149 21 I CB 1.998 39.943 38.000 -0.093 0.000 1.315 21 I HN 0.523 nan 8.210 nan 0.000 0.446 22 T N 4.189 118.831 114.554 0.146 0.000 2.912 22 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 22 T C -1.080 173.890 174.700 0.450 0.000 1.030 22 T CA -0.407 61.866 62.100 0.289 0.000 1.020 22 T CB 1.443 70.401 68.868 0.149 0.000 1.056 22 T HN 0.507 nan 8.240 nan 0.000 0.480 23 c N 1.982 120.881 118.600 0.498 0.000 2.686 23 c HA 0.568 5.138 4.570 -0.000 0.000 0.318 23 c C -0.636 173.650 174.090 0.327 0.000 1.160 23 c CA -0.746 55.796 56.329 0.355 0.000 1.396 23 c CB 1.739 44.385 42.510 0.227 0.000 1.924 23 c HN 0.861 nan 8.230 nan 0.000 0.471 24 Q N 2.037 121.972 119.800 0.224 0.000 2.327 24 Q HA 0.645 4.985 4.340 -0.000 0.000 0.270 24 Q C -0.440 175.658 176.000 0.164 0.000 1.022 24 Q CA -0.160 55.764 55.803 0.201 0.000 0.773 24 Q CB 1.834 30.647 28.738 0.125 0.000 1.251 24 Q HN 0.932 nan 8.270 nan 0.000 0.457 25 A N 1.884 124.827 122.820 0.205 0.000 2.351 25 A HA 0.236 4.556 4.320 -0.000 0.000 0.257 25 A C 0.993 178.632 177.584 0.091 0.000 1.087 25 A CA 0.220 52.336 52.037 0.131 0.000 0.798 25 A CB 0.544 19.643 19.000 0.165 0.000 1.033 25 A HN 0.919 nan 8.150 nan 0.000 0.488 26 S N 0.633 116.368 115.700 0.059 0.000 2.496 26 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 26 S C 0.594 175.215 174.600 0.035 0.000 0.996 26 S CA 0.572 58.798 58.200 0.043 0.000 0.927 26 S CB -0.144 63.075 63.200 0.033 0.000 0.774 26 S HN 0.752 nan 8.310 nan 0.000 0.524 27 Q N 0.096 119.919 119.800 0.038 0.000 2.544 27 Q HA 0.429 4.769 4.340 -0.000 0.000 0.291 27 Q C -1.959 174.069 176.000 0.047 0.000 1.068 27 Q CA -0.922 54.899 55.803 0.030 0.000 0.785 27 Q CB 1.167 29.913 28.738 0.013 0.000 1.481 27 Q HN 0.119 nan 8.270 nan 0.000 0.430 28 D N 1.132 121.556 120.400 0.040 0.000 2.425 28 D HA 0.129 4.769 4.640 -0.000 0.000 0.247 28 D C 0.372 176.710 176.300 0.064 0.000 1.147 28 D CA 0.265 54.301 54.000 0.060 0.000 0.879 28 D CB 0.571 41.394 40.800 0.039 0.000 1.179 28 D HN 0.496 nan 8.370 nan 0.000 0.456 29 I N -0.351 120.285 120.570 0.109 0.000 4.081 29 I HA 0.275 4.445 4.170 -0.000 0.000 0.333 29 I C 0.592 176.790 176.117 0.135 0.000 1.413 29 I CA -0.621 60.721 61.300 0.069 0.000 1.110 29 I CB -0.134 37.843 38.000 -0.038 0.000 1.082 29 I HN 0.283 nan 8.210 nan 0.000 0.402 30 N N 2.736 121.513 118.700 0.128 0.000 1.404 30 N HA -0.328 4.412 4.740 -0.000 0.000 0.158 30 N C 0.540 176.011 175.510 -0.066 0.000 0.802 30 N CA 1.886 54.969 53.050 0.055 0.000 1.056 30 N CB -0.894 37.688 38.487 0.160 0.000 1.314 30 N HN 0.341 nan 8.380 nan 0.000 0.482 31 K N 0.356 120.455 120.400 -0.501 0.000 2.478 31 K HA 0.231 4.551 4.320 -0.000 0.000 0.205 31 K C -0.561 175.416 176.600 -1.039 0.000 1.033 31 K CA -0.031 55.817 56.287 -0.732 0.000 1.091 31 K CB 0.220 32.008 32.500 -1.186 0.000 0.844 31 K HN 0.299 nan 8.250 nan 0.000 0.507 32 Y N 1.118 121.094 120.300 -0.540 0.000 2.851 32 Y HA 0.163 4.713 4.550 -0.000 0.000 0.369 32 Y C 0.056 175.359 175.900 -0.994 0.000 1.226 32 Y CA -0.175 57.359 58.100 -0.942 0.000 1.949 32 Y CB -0.196 37.683 38.460 -0.968 0.000 2.059 32 Y HN 0.012 nan 8.280 nan 0.000 0.420 33 I N 1.309 121.522 120.570 -0.595 0.000 2.465 33 I HA 0.714 4.884 4.170 -0.000 0.000 0.291 33 I C -0.743 175.328 176.117 -0.077 0.000 1.014 33 I CA -0.718 60.293 61.300 -0.481 0.000 1.093 33 I CB 1.615 39.036 38.000 -0.964 0.000 1.267 33 I HN 0.271 nan 8.210 nan 0.000 0.431 34 A N 6.494 129.290 122.820 -0.040 0.000 2.401 34 A HA 0.742 5.062 4.320 -0.000 0.000 0.310 34 A C -2.090 175.321 177.584 -0.287 0.000 1.075 34 A CA -0.470 51.552 52.037 -0.025 0.000 0.746 34 A CB 1.043 20.074 19.000 0.052 0.000 1.277 34 A HN 0.716 nan 8.150 nan 0.000 0.425 35 W N 0.092 121.326 121.300 -0.110 0.000 2.666 35 W HA 0.684 5.344 4.660 -0.000 0.000 0.334 35 W C -1.046 175.290 176.519 -0.304 0.000 1.051 35 W CA 0.056 57.347 57.345 -0.090 0.000 1.224 35 W CB 1.569 30.913 29.460 -0.193 0.000 1.405 35 W HN 0.626 nan 8.180 nan 0.000 0.513 36 Y N 0.887 121.404 120.300 0.361 0.000 2.570 36 Y HA 0.412 4.962 4.550 -0.000 0.000 0.345 36 Y C -0.182 175.875 175.900 0.262 0.000 1.014 36 Y CA -1.345 56.915 58.100 0.267 0.000 1.063 36 Y CB 2.296 40.910 38.460 0.257 0.000 1.272 36 Y HN 0.285 nan 8.280 nan 0.000 0.477 37 Q N 2.064 122.010 119.800 0.243 0.000 2.356 37 Q HA 0.432 4.772 4.340 -0.000 0.000 0.270 37 Q C -1.748 174.232 176.000 -0.034 0.000 1.058 37 Q CA -0.834 54.906 55.803 -0.105 0.000 0.802 37 Q CB 2.186 30.869 28.738 -0.091 0.000 1.303 37 Q HN 0.787 nan 8.270 nan 0.000 0.444 38 Q N 2.905 122.640 119.800 -0.110 0.000 2.292 38 Q HA 0.369 4.709 4.340 -0.000 0.000 0.270 38 Q C -1.335 174.630 176.000 -0.058 0.000 1.024 38 Q CA -0.769 55.020 55.803 -0.023 0.000 0.768 38 Q CB 1.620 30.397 28.738 0.065 0.000 1.250 38 Q HN 0.419 nan 8.270 nan 0.000 0.447 39 K N 3.174 123.550 120.400 -0.039 0.000 2.110 39 K HA 0.468 4.788 4.320 -0.000 0.000 0.263 39 K C -2.518 174.074 176.600 -0.014 0.000 0.975 39 K CA -2.123 54.147 56.287 -0.028 0.000 0.895 39 K CB 0.987 33.474 32.500 -0.021 0.000 1.060 39 K HN 0.441 nan 8.250 nan 0.000 0.448 40 P HA -0.122 nan 4.420 nan 0.000 0.259 40 P C 0.569 177.864 177.300 -0.007 0.000 1.155 40 P CA 1.188 64.288 63.100 0.000 0.000 0.759 40 P CB 0.121 31.824 31.700 0.005 0.000 0.753 41 G N 1.806 110.600 108.800 -0.010 0.000 2.166 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 41 G C 0.041 174.926 174.900 -0.026 0.000 0.986 41 G CA 0.174 45.263 45.100 -0.018 0.000 0.683 41 G HN 0.573 nan 8.290 nan 0.000 0.527 42 K N -0.369 120.014 120.400 -0.029 0.000 2.350 42 K HA 0.795 5.115 4.320 -0.000 0.000 0.241 42 K C 0.331 176.903 176.600 -0.047 0.000 0.994 42 K CA -0.363 55.904 56.287 -0.033 0.000 0.839 42 K CB 1.947 34.432 32.500 -0.024 0.000 1.244 42 K HN 0.506 nan 8.250 nan 0.000 0.443 43 A N 1.861 124.652 122.820 -0.049 0.000 2.386 43 A HA 0.358 4.678 4.320 -0.000 0.000 0.248 43 A C -2.229 175.325 177.584 -0.050 0.000 1.082 43 A CA -1.067 50.928 52.037 -0.069 0.000 0.789 43 A CB -0.657 18.307 19.000 -0.059 0.000 1.025 43 A HN 0.356 nan 8.150 nan 0.000 0.490 44 P HA 0.172 nan 4.420 nan 0.000 0.267 44 P C -0.476 176.911 177.300 0.146 0.000 1.205 44 P CA 0.095 63.186 63.100 -0.015 0.000 0.765 44 P CB 0.376 31.945 31.700 -0.217 0.000 0.828 45 R N 2.931 123.558 120.500 0.212 0.000 2.338 45 R HA 0.237 4.577 4.340 -0.000 0.000 0.317 45 R C -0.312 176.106 176.300 0.196 0.000 0.968 45 R CA -0.607 55.598 56.100 0.176 0.000 0.849 45 R CB 0.830 31.162 30.300 0.053 0.000 1.128 45 R HN 0.492 nan 8.270 nan 0.000 0.448 46 Q N 4.394 124.218 119.800 0.039 0.000 2.295 46 Q HA 0.105 4.445 4.340 -0.000 0.000 0.259 46 Q C 0.226 176.089 176.000 -0.227 0.000 0.976 46 Q CA -0.381 55.169 55.803 -0.422 0.000 0.923 46 Q CB 1.001 29.500 28.738 -0.398 0.000 1.185 46 Q HN 0.593 nan 8.270 nan 0.000 0.410 47 L N 4.147 125.239 121.223 -0.219 0.000 2.388 47 L HA 0.346 4.686 4.340 -0.000 0.000 0.209 47 L C 0.487 177.331 176.870 -0.044 0.000 1.061 47 L CA 0.832 55.600 54.840 -0.121 0.000 0.834 47 L CB 0.046 42.047 42.059 -0.096 0.000 1.029 47 L HN 0.625 nan 8.230 nan 0.000 0.473 48 I N 0.275 120.844 120.570 -0.003 0.000 2.619 48 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 48 I C -0.351 175.825 176.117 0.099 0.000 1.100 48 I CA -0.594 60.773 61.300 0.111 0.000 1.043 48 I CB 2.533 40.687 38.000 0.257 0.000 1.239 48 I HN 0.116 nan 8.210 nan 0.000 0.420 49 R N 4.009 124.586 120.500 0.127 0.000 2.892 49 R HA 0.526 4.866 4.340 -0.000 0.000 0.265 49 R C -0.794 175.685 176.300 0.298 0.000 1.025 49 R CA -0.936 55.267 56.100 0.172 0.000 0.982 49 R CB 0.836 31.202 30.300 0.111 0.000 1.185 49 R HN 0.528 nan 8.270 nan 0.000 0.484 50 Y N 1.733 122.158 120.300 0.210 0.000 3.001 50 Y HA -0.330 4.220 4.550 0.000 0.000 0.199 50 Y C 0.217 176.156 175.900 0.064 0.000 1.320 50 Y CA 1.726 59.877 58.100 0.085 0.000 0.974 50 Y CB -1.788 36.706 38.460 0.057 0.000 1.291 50 Y HN 1.102 nan 8.280 nan 0.000 0.465 51 T N -1.829 112.715 114.554 -0.017 0.000 11.768 51 T HA -0.386 3.964 4.350 -0.000 0.000 0.418 51 T C 1.029 175.865 174.700 0.227 0.000 1.447 51 T CA 3.023 65.183 62.100 0.100 0.000 2.407 51 T CB -1.478 67.399 68.868 0.015 0.000 2.876 51 T HN 1.178 nan 8.240 nan 0.000 0.925 52 S N -0.873 114.941 115.700 0.189 0.000 2.744 52 S HA 0.442 4.912 4.470 -0.000 0.000 0.265 52 S C 0.044 174.749 174.600 0.176 0.000 1.065 52 S CA -0.526 57.784 58.200 0.184 0.000 1.191 52 S CB 0.404 63.691 63.200 0.144 0.000 1.150 52 S HN 0.410 nan 8.310 nan 0.000 0.646 53 I N 3.516 124.207 120.570 0.202 0.000 2.494 53 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 53 I C 0.136 176.327 176.117 0.124 0.000 1.106 53 I CA -0.068 61.327 61.300 0.158 0.000 1.369 53 I CB 0.357 38.458 38.000 0.168 0.000 1.410 53 I HN 0.333 nan 8.210 nan 0.000 0.523 54 L N 7.889 129.171 121.223 0.098 0.000 2.456 54 L HA 0.130 4.470 4.340 -0.000 0.000 0.277 54 L C 0.282 177.175 176.870 0.039 0.000 1.124 54 L CA -0.366 54.518 54.840 0.074 0.000 0.880 54 L CB 0.392 42.493 42.059 0.071 0.000 1.192 54 L HN 0.449 nan 8.230 nan 0.000 0.463 55 V N 4.532 124.455 119.914 0.015 0.000 2.715 55 V HA 0.135 4.255 4.120 -0.000 0.000 0.299 55 V C 0.588 176.671 176.094 -0.018 0.000 1.054 55 V CA -0.817 61.480 62.300 -0.006 0.000 1.077 55 V CB 0.900 32.705 31.823 -0.030 0.000 0.972 55 V HN 0.475 nan 8.190 nan 0.000 0.484 56 L N 6.071 127.287 121.223 -0.013 0.000 2.628 56 L HA 0.352 4.692 4.340 -0.000 0.000 0.274 56 L C 1.500 178.351 176.870 -0.032 0.000 1.209 56 L CA 1.181 56.011 54.840 -0.016 0.000 0.930 56 L CB -0.688 41.365 42.059 -0.010 0.000 1.183 56 L HN 1.241 nan 8.230 nan 0.000 0.492 57 G N 2.277 111.053 108.800 -0.040 0.000 2.699 57 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.198 57 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.198 57 G C 0.335 175.175 174.900 -0.100 0.000 1.033 57 G CA -0.183 44.882 45.100 -0.058 0.000 0.728 57 G HN 0.499 nan 8.290 nan 0.000 0.484 58 T N 4.262 118.742 114.554 -0.124 0.000 2.817 58 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 58 T C -2.101 172.519 174.700 -0.133 0.000 0.958 58 T CA -0.328 61.635 62.100 -0.228 0.000 1.157 58 T CB 1.489 70.246 68.868 -0.185 0.000 0.898 58 T HN 0.243 nan 8.240 nan 0.000 0.536 59 P HA 0.102 nan 4.420 nan 0.000 0.269 59 P C 1.057 178.449 177.300 0.155 0.000 1.215 59 P CA -0.376 62.743 63.100 0.032 0.000 0.780 59 P CB 0.477 32.229 31.700 0.087 0.000 0.898 60 S N 2.900 118.672 115.700 0.121 0.000 2.420 60 S HA -0.255 4.215 4.470 -0.000 0.000 0.237 60 S C 1.463 176.154 174.600 0.152 0.000 1.023 60 S CA 1.146 59.416 58.200 0.117 0.000 0.991 60 S CB -0.831 62.411 63.200 0.071 0.000 0.792 60 S HN 0.564 nan 8.310 nan 0.000 0.488 61 R N -0.664 119.955 120.500 0.199 0.000 2.328 61 R HA 0.199 4.538 4.340 -0.000 0.000 0.207 61 R C -0.409 175.942 176.300 0.086 0.000 1.056 61 R CA 0.269 56.445 56.100 0.126 0.000 1.016 61 R CB -0.587 29.770 30.300 0.096 0.000 0.872 61 R HN 0.385 nan 8.270 nan 0.000 0.471 62 F N 1.407 121.377 119.950 0.034 0.000 2.397 62 F HA 0.417 4.944 4.527 -0.000 0.000 0.331 62 F C 0.458 176.291 175.800 0.055 0.000 1.090 62 F CA -0.662 57.381 58.000 0.071 0.000 1.065 62 F CB 1.850 40.918 39.000 0.113 0.000 1.184 62 F HN 0.075 nan 8.300 nan 0.000 0.499 63 S N 0.859 116.658 115.700 0.166 0.000 2.535 63 S HA 0.795 5.265 4.470 -0.000 0.000 0.272 63 S C -0.918 173.738 174.600 0.094 0.000 1.149 63 S CA -0.774 57.491 58.200 0.108 0.000 0.888 63 S CB 1.343 64.558 63.200 0.025 0.000 1.110 63 S HN 0.987 nan 8.310 nan 0.000 0.463 64 G N 0.393 109.269 108.800 0.126 0.000 2.448 64 G HA2 0.753 4.713 3.960 -0.000 0.000 0.324 64 G HA3 0.753 4.713 3.960 -0.000 0.000 0.324 64 G C -0.648 174.344 174.900 0.153 0.000 1.203 64 G CA -0.379 44.812 45.100 0.151 0.000 0.954 64 G HN 1.450 nan 8.290 nan 0.000 0.480 65 S N -0.174 115.637 115.700 0.185 0.000 2.656 65 S HA 0.936 5.406 4.470 -0.000 0.000 0.273 65 S C -0.403 174.331 174.600 0.223 0.000 1.168 65 S CA 0.391 58.682 58.200 0.151 0.000 0.817 65 S CB 1.614 64.847 63.200 0.055 0.000 1.146 65 S HN 2.459 nan 8.310 nan 0.000 0.475 66 G N 0.696 109.546 108.800 0.084 0.000 2.352 66 G HA2 0.422 4.382 3.960 -0.000 0.000 0.305 66 G HA3 0.422 4.382 3.960 -0.000 0.000 0.305 66 G C -1.206 173.492 174.900 -0.336 0.000 1.537 66 G CA -0.046 44.979 45.100 -0.125 0.000 0.959 66 G HN 1.682 nan 8.290 nan 0.000 0.668 67 S N 0.316 115.693 115.700 -0.537 0.000 2.653 67 S HA 0.647 5.117 4.470 -0.000 0.000 0.272 67 S C 1.276 175.591 174.600 -0.476 0.000 1.221 67 S CA 0.451 58.413 58.200 -0.398 0.000 1.149 67 S CB 1.025 64.094 63.200 -0.218 0.000 1.029 67 S HN 2.823 nan 8.310 nan 0.000 0.481 68 G N 3.585 112.130 108.800 -0.426 0.000 3.246 68 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.227 68 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.227 68 G C 0.976 175.794 174.900 -0.137 0.000 1.291 68 G CA 0.784 45.764 45.100 -0.201 0.000 0.900 68 G HN 0.649 nan 8.290 nan 0.000 0.538 69 R N 0.216 120.552 120.500 -0.273 0.000 2.555 69 R HA 0.222 4.562 4.340 -0.000 0.000 0.312 69 R C -0.980 175.261 176.300 -0.099 0.000 0.938 69 R CA 0.103 56.182 56.100 -0.034 0.000 1.112 69 R CB 0.935 31.234 30.300 -0.001 0.000 1.535 69 R HN 0.346 nan 8.270 nan 0.000 0.525 70 D N 0.513 120.648 120.400 -0.442 0.000 2.425 70 D HA 0.413 5.053 4.640 -0.000 0.000 0.240 70 D C -0.896 175.101 176.300 -0.504 0.000 1.080 70 D CA 0.051 53.893 54.000 -0.263 0.000 0.836 70 D CB 0.926 41.615 40.800 -0.184 0.000 1.125 70 D HN -0.176 nan 8.370 nan 0.000 0.525 71 F N 0.272 120.299 119.950 0.128 0.000 2.643 71 F HA 0.687 5.214 4.527 -0.000 0.000 0.314 71 F C 0.267 176.263 175.800 0.326 0.000 1.096 71 F CA -0.855 57.274 58.000 0.216 0.000 0.953 71 F CB 1.936 41.097 39.000 0.269 0.000 1.345 71 F HN 0.217 nan 8.300 nan 0.000 0.468 72 S N 0.766 116.782 115.700 0.527 0.000 2.587 72 S HA 0.794 5.264 4.470 -0.000 0.000 0.269 72 S C -1.694 172.843 174.600 -0.105 0.000 1.154 72 S CA -0.930 57.398 58.200 0.214 0.000 0.824 72 S CB 1.960 65.175 63.200 0.025 0.000 1.118 72 S HN 0.964 nan 8.310 nan 0.000 0.462 73 F N 0.125 119.600 119.950 -0.791 0.000 2.551 73 F HA 0.911 5.438 4.527 -0.000 0.000 0.316 73 F C -0.877 174.582 175.800 -0.568 0.000 1.089 73 F CA -0.463 57.044 58.000 -0.822 0.000 0.915 73 F CB 1.945 40.048 39.000 -1.496 0.000 1.186 73 F HN 0.641 nan 8.300 nan 0.000 0.456 74 S N 4.124 119.379 115.700 -0.742 0.000 2.536 74 S HA 0.697 5.167 4.470 -0.000 0.000 0.298 74 S C -0.838 173.320 174.600 -0.737 0.000 1.083 74 S CA -0.766 56.965 58.200 -0.783 0.000 0.995 74 S CB 1.557 64.506 63.200 -0.418 0.000 1.058 74 S HN 0.589 nan 8.310 nan 0.000 0.488 75 I N 2.698 122.799 120.570 -0.782 0.000 2.382 75 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 75 I C 1.370 177.234 176.117 -0.422 0.000 1.007 75 I CA -0.354 60.502 61.300 -0.741 0.000 1.142 75 I CB 1.753 39.257 38.000 -0.828 0.000 1.289 75 I HN 0.784 nan 8.210 nan 0.000 0.453 76 S N 4.466 119.994 115.700 -0.287 0.000 2.382 76 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 76 S C 0.913 175.431 174.600 -0.138 0.000 1.027 76 S CA 1.085 59.181 58.200 -0.175 0.000 0.991 76 S CB -0.008 63.129 63.200 -0.105 0.000 0.823 76 S HN 0.758 nan 8.310 nan 0.000 0.469 77 N N 1.550 120.176 118.700 -0.123 0.000 2.727 77 N HA 0.215 4.955 4.740 -0.000 0.000 0.252 77 N C -0.965 174.501 175.510 -0.074 0.000 1.283 77 N CA -0.291 52.710 53.050 -0.080 0.000 0.782 77 N CB 1.815 40.280 38.487 -0.038 0.000 1.199 77 N HN 0.231 nan 8.380 nan 0.000 0.520 78 V N 1.275 121.126 119.914 -0.105 0.000 2.539 78 V HA 0.245 4.365 4.120 -0.000 0.000 0.300 78 V C 1.000 177.083 176.094 -0.017 0.000 1.019 78 V CA -0.448 61.807 62.300 -0.074 0.000 1.160 78 V CB -0.499 31.274 31.823 -0.082 0.000 0.901 78 V HN 0.540 nan 8.190 nan 0.000 0.481 79 A N 3.701 126.540 122.820 0.032 0.000 2.320 79 A HA 0.659 4.979 4.320 -0.000 0.000 0.334 79 A C 1.278 178.891 177.584 0.048 0.000 1.147 79 A CA 0.153 52.215 52.037 0.041 0.000 0.820 79 A CB 1.545 20.588 19.000 0.072 0.000 1.218 79 A HN 0.914 nan 8.150 nan 0.000 0.482 80 S N -0.281 115.431 115.700 0.021 0.000 2.380 80 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 80 S C 1.719 176.341 174.600 0.037 0.000 1.043 80 S CA 2.123 60.328 58.200 0.008 0.000 1.038 80 S CB -0.343 62.847 63.200 -0.016 0.000 0.872 80 S HN 0.848 nan 8.310 nan 0.000 0.456 81 E N -0.180 120.053 120.200 0.055 0.000 2.463 81 E HA -0.170 4.180 4.350 -0.000 0.000 0.201 81 E C 0.410 177.090 176.600 0.132 0.000 1.045 81 E CA 1.203 57.646 56.400 0.071 0.000 0.872 81 E CB -0.224 29.514 29.700 0.063 0.000 0.797 81 E HN 0.512 nan 8.360 nan 0.000 0.538 82 D N 0.615 121.126 120.400 0.184 0.000 2.350 82 D HA 0.118 4.758 4.640 -0.000 0.000 0.213 82 D C 0.580 177.071 176.300 0.318 0.000 1.031 82 D CA 0.021 54.217 54.000 0.327 0.000 0.861 82 D CB 0.195 41.193 40.800 0.331 0.000 0.926 82 D HN 0.280 nan 8.370 nan 0.000 0.520 83 I N 1.468 122.143 120.570 0.175 0.000 2.662 83 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 83 I C 0.768 176.953 176.117 0.114 0.000 1.161 83 I CA 0.243 61.624 61.300 0.135 0.000 1.415 83 I CB 0.319 38.346 38.000 0.045 0.000 1.385 83 I HN -0.029 nan 8.210 nan 0.000 0.552 84 A N 4.558 127.452 122.820 0.124 0.000 2.590 84 A HA 0.559 4.879 4.320 -0.000 0.000 0.286 84 A C -1.134 176.430 177.584 -0.033 0.000 1.022 84 A CA -0.522 51.506 52.037 -0.015 0.000 0.558 84 A CB 0.403 19.308 19.000 -0.159 0.000 1.544 84 A HN 0.443 nan 8.150 nan 0.000 0.697 85 S N -1.360 114.215 115.700 -0.207 0.000 2.638 85 S HA 0.873 5.343 4.470 -0.000 0.000 0.302 85 S C -1.773 172.580 174.600 -0.412 0.000 1.096 85 S CA -0.157 57.963 58.200 -0.134 0.000 0.953 85 S CB 1.073 64.249 63.200 -0.041 0.000 1.107 85 S HN 0.570 nan 8.310 nan 0.000 0.503 86 Y N 0.270 120.522 120.300 -0.080 0.000 2.524 86 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 86 Y C -1.245 174.593 175.900 -0.104 0.000 1.005 86 Y CA -0.802 57.346 58.100 0.079 0.000 1.025 86 Y CB 1.390 40.007 38.460 0.262 0.000 1.275 86 Y HN 0.573 nan 8.280 nan 0.000 0.460 87 Y N 0.801 121.420 120.300 0.531 0.000 2.477 87 Y HA 0.595 5.145 4.550 -0.000 0.000 0.347 87 Y C -0.088 176.027 175.900 0.359 0.000 0.981 87 Y CA -1.578 56.788 58.100 0.442 0.000 1.033 87 Y CB 1.463 40.135 38.460 0.354 0.000 1.245 87 Y HN 0.782 nan 8.280 nan 0.000 0.455 88 c N 1.845 120.514 118.600 0.114 0.000 2.351 88 c HA 0.924 5.494 4.570 -0.000 0.000 0.359 88 c C -0.565 173.406 174.090 -0.198 0.000 1.193 88 c CA -1.092 54.846 56.329 -0.652 0.000 2.270 88 c CB 0.826 42.601 42.510 -1.225 0.000 2.369 88 c HN 0.865 nan 8.230 nan 0.000 0.553 89 L N 2.182 123.223 121.223 -0.303 0.000 2.476 89 L HA 0.534 4.874 4.340 -0.000 0.000 0.269 89 L C -0.661 176.108 176.870 -0.169 0.000 0.965 89 L CA -0.165 54.510 54.840 -0.276 0.000 0.845 89 L CB 1.799 43.681 42.059 -0.295 0.000 1.259 89 L HN 0.956 nan 8.230 nan 0.000 0.403 90 Q N 3.606 123.292 119.800 -0.190 0.000 2.274 90 Q HA 0.434 4.774 4.340 -0.000 0.000 0.256 90 Q C -1.004 174.959 176.000 -0.061 0.000 0.927 90 Q CA -0.130 55.560 55.803 -0.187 0.000 0.939 90 Q CB 1.031 29.645 28.738 -0.207 0.000 1.201 90 Q HN 0.663 nan 8.270 nan 0.000 0.426 91 Y N 0.739 120.951 120.300 -0.147 0.000 2.716 91 Y HA 0.603 5.153 4.550 -0.000 0.000 0.260 91 Y C 1.071 176.786 175.900 -0.309 0.000 1.141 91 Y CA -0.785 57.160 58.100 -0.258 0.000 1.168 91 Y CB 0.066 38.514 38.460 -0.019 0.000 1.189 91 Y HN 0.655 nan 8.280 nan 0.000 0.549 92 G N 1.134 109.718 108.800 -0.359 0.000 2.394 92 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 92 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 92 G C 0.016 174.719 174.900 -0.328 0.000 1.176 92 G CA 0.560 45.445 45.100 -0.358 0.000 0.786 92 G HN 0.346 nan 8.290 nan 0.000 0.533 93 N N -0.884 117.651 118.700 -0.274 0.000 2.519 93 N HA 0.458 5.198 4.740 -0.000 0.000 0.286 93 N C -0.103 175.240 175.510 -0.277 0.000 1.079 93 N CA -0.644 52.263 53.050 -0.238 0.000 0.878 93 N CB 1.116 39.516 38.487 -0.144 0.000 1.375 93 N HN 0.041 nan 8.380 nan 0.000 0.514 94 L N 1.879 122.879 121.223 -0.372 0.000 7.357 94 L HA -0.305 4.035 4.340 -0.000 0.000 0.053 94 L C -1.182 175.247 176.870 -0.735 0.000 1.534 94 L CA 1.572 56.185 54.840 -0.378 0.000 1.544 94 L CB -1.028 40.977 42.059 -0.091 0.000 2.835 94 L HN 0.716 nan 8.230 nan 0.000 1.139 95 Y N -2.175 118.093 120.300 -0.052 0.000 2.552 95 Y HA 0.660 5.210 4.550 -0.000 0.000 0.337 95 Y C -0.207 175.616 175.900 -0.128 0.000 1.094 95 Y CA -0.373 57.662 58.100 -0.108 0.000 1.028 95 Y CB 2.294 40.670 38.460 -0.140 0.000 1.321 95 Y HN 0.364 nan 8.280 nan 0.000 0.456 96 T N 2.478 116.993 114.554 -0.066 0.000 3.032 96 T HA 0.536 4.886 4.350 -0.000 0.000 0.312 96 T C -1.479 173.113 174.700 -0.180 0.000 1.078 96 T CA -0.774 61.292 62.100 -0.057 0.000 1.028 96 T CB 0.869 69.725 68.868 -0.020 0.000 1.091 96 T HN 0.281 nan 8.240 nan 0.000 0.457 97 F N 1.527 121.501 119.950 0.040 0.000 2.421 97 F HA 0.636 5.163 4.527 -0.000 0.000 0.337 97 F C 1.263 177.121 175.800 0.096 0.000 1.105 97 F CA -0.356 57.674 58.000 0.050 0.000 1.049 97 F CB 1.317 40.317 39.000 0.000 0.000 1.139 97 F HN 0.736 nan 8.300 nan 0.000 0.479 98 G N 0.795 109.776 108.800 0.301 0.000 2.634 98 G HA2 0.365 4.324 3.960 -0.000 0.000 0.255 98 G HA3 0.365 4.324 3.960 -0.000 0.000 0.255 98 G C 0.804 175.900 174.900 0.326 0.000 1.205 98 G CA -0.108 45.137 45.100 0.242 0.000 0.884 98 G HN 0.917 nan 8.290 nan 0.000 0.549 99 A N -0.527 122.431 122.820 0.230 0.000 2.131 99 A HA 0.438 4.758 4.320 -0.000 0.000 0.220 99 A C 1.647 179.347 177.584 0.193 0.000 1.158 99 A CA 1.821 53.986 52.037 0.212 0.000 0.665 99 A CB -0.983 18.101 19.000 0.141 0.000 0.795 99 A HN 2.646 nan 8.150 nan 0.000 0.460 100 G N -3.255 105.593 108.800 0.079 0.000 2.662 100 G HA2 0.199 4.159 3.960 -0.000 0.000 0.686 100 G HA3 0.199 4.159 3.960 -0.000 0.000 0.686 100 G C -0.517 174.314 174.900 -0.116 0.000 1.271 100 G CA -0.384 44.494 45.100 -0.369 0.000 0.816 100 G HN 0.858 nan 8.290 nan 0.000 0.608 101 T N 0.831 115.318 114.554 -0.113 0.000 2.971 101 T HA 0.515 4.865 4.350 -0.000 0.000 0.304 101 T C -0.159 174.601 174.700 0.100 0.000 1.038 101 T CA -0.666 61.472 62.100 0.063 0.000 1.007 101 T CB 1.824 70.791 68.868 0.165 0.000 1.055 101 T HN 0.722 nan 8.240 nan 0.000 0.451 102 K N 3.346 123.803 120.400 0.095 0.000 2.267 102 K HA 0.453 4.773 4.320 -0.000 0.000 0.282 102 K C -0.854 175.837 176.600 0.151 0.000 1.078 102 K CA -0.743 55.614 56.287 0.117 0.000 0.903 102 K CB 0.386 32.942 32.500 0.093 0.000 1.111 102 K HN 0.345 nan 8.250 nan 0.000 0.475 103 L N 4.611 125.961 121.223 0.213 0.000 2.255 103 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 103 L C -0.974 175.988 176.870 0.154 0.000 1.046 103 L CA 0.285 55.241 54.840 0.194 0.000 0.816 103 L CB 0.982 43.213 42.059 0.286 0.000 1.197 103 L HN 0.653 nan 8.230 nan 0.000 0.427 104 E N 4.214 124.489 120.200 0.125 0.000 2.256 104 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 104 E C -1.067 175.590 176.600 0.095 0.000 0.892 104 E CA -0.743 55.732 56.400 0.125 0.000 0.775 104 E CB 2.532 32.346 29.700 0.190 0.000 1.207 104 E HN 0.555 nan 8.360 nan 0.000 0.420 105 I N 1.711 122.319 120.570 0.063 0.000 2.750 105 I HA 0.287 4.457 4.170 -0.000 0.000 0.308 105 I C -0.314 175.795 176.117 -0.014 0.000 1.016 105 I CA -0.759 60.548 61.300 0.013 0.000 1.098 105 I CB 1.505 39.488 38.000 -0.028 0.000 1.279 105 I HN 0.228 nan 8.210 nan 0.000 0.454 106 K N 4.756 125.127 120.400 -0.047 0.000 2.174 106 K HA 0.510 4.830 4.320 -0.000 0.000 0.275 106 K C -0.504 175.913 176.600 -0.304 0.000 1.015 106 K CA -0.607 55.614 56.287 -0.109 0.000 0.933 106 K CB 1.605 34.105 32.500 -0.001 0.000 1.025 106 K HN 0.458 nan 8.250 nan 0.000 0.463 107 R N 0.825 120.929 120.500 -0.660 0.000 2.855 107 R HA 0.492 4.832 4.340 -0.000 0.000 0.266 107 R C -1.266 174.822 176.300 -0.355 0.000 1.034 107 R CA -0.646 55.117 56.100 -0.563 0.000 0.944 107 R CB 1.825 31.680 30.300 -0.742 0.000 1.219 107 R HN 0.745 nan 8.270 nan 0.000 0.474 108 A N 1.530 124.265 122.820 -0.142 0.000 2.425 108 A HA 0.170 4.490 4.320 -0.000 0.000 0.242 108 A C -0.557 177.104 177.584 0.128 0.000 1.077 108 A CA -0.123 51.920 52.037 0.009 0.000 0.781 108 A CB 0.084 19.093 19.000 0.015 0.000 1.020 108 A HN 0.701 nan 8.150 nan 0.000 0.494 109 D N 0.257 120.787 120.400 0.217 0.000 2.472 109 D HA 0.425 5.065 4.640 -0.000 0.000 0.237 109 D C 0.035 176.487 176.300 0.253 0.000 1.141 109 D CA 1.607 55.794 54.000 0.313 0.000 0.875 109 D CB 0.764 41.699 40.800 0.226 0.000 1.192 109 D HN 0.743 nan 8.370 nan 0.000 0.450 110 A N 1.611 124.621 122.820 0.317 0.000 2.446 110 A HA 0.656 4.976 4.320 -0.000 0.000 0.282 110 A C -0.299 177.414 177.584 0.215 0.000 1.102 110 A CA -0.672 51.501 52.037 0.226 0.000 0.737 110 A CB 1.121 20.243 19.000 0.203 0.000 1.212 110 A HN 0.552 nan 8.150 nan 0.000 0.434 111 A N 4.325 127.234 122.820 0.148 0.000 2.407 111 A HA 0.687 5.007 4.320 -0.000 0.000 0.248 111 A C -2.135 175.472 177.584 0.039 0.000 1.082 111 A CA -1.074 51.008 52.037 0.074 0.000 0.785 111 A CB -0.313 18.732 19.000 0.074 0.000 1.020 111 A HN 0.597 nan 8.150 nan 0.000 0.489 112 P HA 0.230 nan 4.420 nan 0.000 0.278 112 P C -0.618 176.678 177.300 -0.008 0.000 1.238 112 P CA -0.045 63.046 63.100 -0.015 0.000 0.794 112 P CB 0.725 32.269 31.700 -0.259 0.000 0.955 113 T N 1.636 116.214 114.554 0.039 0.000 2.762 113 T HA 0.269 4.619 4.350 -0.000 0.000 0.303 113 T C 0.330 175.037 174.700 0.011 0.000 0.977 113 T CA -0.415 61.700 62.100 0.026 0.000 0.961 113 T CB 0.039 68.936 68.868 0.049 0.000 0.944 113 T HN 0.096 nan 8.240 nan 0.000 0.481 114 V N 3.647 123.544 119.914 -0.028 0.000 2.465 114 V HA 0.468 4.588 4.120 -0.000 0.000 0.279 114 V C 0.320 176.375 176.094 -0.065 0.000 1.045 114 V CA -0.414 61.855 62.300 -0.052 0.000 0.938 114 V CB 1.277 33.045 31.823 -0.091 0.000 0.986 114 V HN 0.918 nan 8.190 nan 0.000 0.467 115 S N 5.153 120.808 115.700 -0.076 0.000 2.557 115 S HA 0.640 5.110 4.470 -0.000 0.000 0.291 115 S C -0.641 173.743 174.600 -0.360 0.000 1.116 115 S CA -0.400 57.661 58.200 -0.232 0.000 0.992 115 S CB 1.750 64.841 63.200 -0.182 0.000 1.028 115 S HN 0.651 nan 8.310 nan 0.000 0.484 116 I N 3.270 123.555 120.570 -0.474 0.000 2.441 116 I HA 0.616 4.786 4.170 -0.000 0.000 0.295 116 I C -1.816 173.944 176.117 -0.594 0.000 0.994 116 I CA -1.077 60.061 61.300 -0.269 0.000 1.144 116 I CB 0.932 38.974 38.000 0.069 0.000 1.314 116 I HN 0.550 nan 8.210 nan 0.000 0.445 117 F N 7.506 127.513 119.950 0.096 0.000 2.518 117 F HA 0.517 5.044 4.527 -0.000 0.000 0.323 117 F C -2.233 173.446 175.800 -0.202 0.000 1.129 117 F CA -2.372 55.582 58.000 -0.076 0.000 0.920 117 F CB 1.301 40.272 39.000 -0.049 0.000 1.160 117 F HN 0.237 nan 8.300 nan 0.000 0.440 118 P HA 0.198 nan 4.420 nan 0.000 0.274 118 P C -2.572 174.556 177.300 -0.287 0.000 1.237 118 P CA -1.324 61.346 63.100 -0.716 0.000 0.793 118 P CB 0.231 31.141 31.700 -1.317 0.000 0.977 119 P HA 0.001 nan 4.420 nan 0.000 0.269 119 P C 0.167 177.353 177.300 -0.190 0.000 1.217 119 P CA 0.165 63.099 63.100 -0.277 0.000 0.783 119 P CB 0.083 31.497 31.700 -0.477 0.000 0.898 120 S N -0.507 115.106 115.700 -0.146 0.000 2.601 120 S HA 0.189 4.659 4.470 -0.000 0.000 0.271 120 S C 1.151 175.698 174.600 -0.088 0.000 1.305 120 S CA -0.289 57.851 58.200 -0.100 0.000 1.022 120 S CB 0.320 63.470 63.200 -0.083 0.000 0.940 120 S HN 0.422 nan 8.310 nan 0.000 0.525 121 T N 0.812 115.334 114.554 -0.054 0.000 2.942 121 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 121 T C 1.591 176.272 174.700 -0.032 0.000 1.062 121 T CA 1.318 63.400 62.100 -0.031 0.000 1.139 121 T CB -0.410 68.452 68.868 -0.010 0.000 0.883 121 T HN 0.863 nan 8.240 nan 0.000 0.468 122 E N 0.842 121.020 120.200 -0.037 0.000 2.204 122 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 122 E C 2.170 178.747 176.600 -0.039 0.000 0.990 122 E CA 0.919 57.299 56.400 -0.033 0.000 0.821 122 E CB 0.014 29.693 29.700 -0.035 0.000 0.750 122 E HN 0.538 nan 8.360 nan 0.000 0.477 123 Q N -0.357 119.410 119.800 -0.055 0.000 2.123 123 Q HA -0.095 4.245 4.340 -0.000 0.000 0.196 123 Q C 2.111 178.076 176.000 -0.059 0.000 0.958 123 Q CA 0.364 56.128 55.803 -0.064 0.000 0.841 123 Q CB 0.138 28.820 28.738 -0.093 0.000 0.915 123 Q HN 0.272 nan 8.270 nan 0.000 0.455 124 L N 0.954 122.139 121.223 -0.062 0.000 2.079 124 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 124 L C 2.335 179.200 176.870 -0.009 0.000 1.081 124 L CA 1.924 56.743 54.840 -0.035 0.000 0.752 124 L CB -1.414 40.639 42.059 -0.011 0.000 0.896 124 L HN 0.257 nan 8.230 nan 0.000 0.433 125 A N -2.353 120.460 122.820 -0.012 0.000 2.186 125 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 125 A C 2.335 179.915 177.584 -0.007 0.000 1.159 125 A CA 1.938 53.972 52.037 -0.005 0.000 0.680 125 A CB -0.642 18.354 19.000 -0.008 0.000 0.787 125 A HN 0.416 nan 8.150 nan 0.000 0.467 126 T N -2.316 112.229 114.554 -0.015 0.000 3.037 126 T HA 0.374 4.724 4.350 -0.000 0.000 0.251 126 T C 1.413 176.107 174.700 -0.010 0.000 1.079 126 T CA 1.350 63.440 62.100 -0.016 0.000 1.067 126 T CB 0.118 68.971 68.868 -0.026 0.000 0.948 126 T HN 1.277 nan 8.240 nan 0.000 0.496 127 G N 0.192 108.988 108.800 -0.006 0.000 2.218 127 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 127 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 127 G C 0.358 175.259 174.900 0.002 0.000 0.994 127 G CA -0.142 44.960 45.100 0.005 0.000 0.637 127 G HN 0.843 nan 8.290 nan 0.000 0.505 128 G N -0.695 108.093 108.800 -0.020 0.000 2.735 128 G HA2 0.950 4.910 3.960 -0.000 0.000 0.301 128 G HA3 0.950 4.910 3.960 -0.000 0.000 0.301 128 G C -0.543 174.307 174.900 -0.083 0.000 1.279 128 G CA 0.012 45.090 45.100 -0.036 0.000 1.019 128 G HN 1.674 nan 8.290 nan 0.000 0.497 129 A N -0.361 122.388 122.820 -0.119 0.000 2.488 129 A HA 0.736 5.056 4.320 -0.000 0.000 0.295 129 A C -0.654 176.792 177.584 -0.230 0.000 1.045 129 A CA -0.475 51.411 52.037 -0.252 0.000 0.703 129 A CB 1.498 20.250 19.000 -0.413 0.000 1.271 129 A HN 1.004 nan 8.150 nan 0.000 0.400 130 S N 0.895 116.450 115.700 -0.243 0.000 2.605 130 S HA 0.600 5.070 4.470 -0.000 0.000 0.308 130 S C -0.580 173.905 174.600 -0.192 0.000 1.113 130 S CA -0.556 57.530 58.200 -0.191 0.000 1.049 130 S CB 1.533 64.660 63.200 -0.121 0.000 1.001 130 S HN 0.807 nan 8.310 nan 0.000 0.480 131 V N 3.408 123.197 119.914 -0.209 0.000 2.398 131 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 131 V C -0.207 175.928 176.094 0.067 0.000 1.026 131 V CA -0.745 61.502 62.300 -0.087 0.000 0.868 131 V CB 1.347 33.081 31.823 -0.150 0.000 0.982 131 V HN 0.690 nan 8.190 nan 0.000 0.443 132 V N 3.650 123.741 119.914 0.296 0.000 2.435 132 V HA 0.429 4.548 4.120 -0.000 0.000 0.290 132 V C -0.006 176.458 176.094 0.616 0.000 1.030 132 V CA -0.459 62.103 62.300 0.437 0.000 0.881 132 V CB 1.626 33.629 31.823 0.301 0.000 0.983 132 V HN 1.008 nan 8.190 nan 0.000 0.445 133 c N 6.861 125.797 118.600 0.560 0.000 2.379 133 c HA 0.801 5.371 4.570 -0.000 0.000 0.323 133 c C -0.819 173.404 174.090 0.221 0.000 1.262 133 c CA -0.432 56.073 56.329 0.294 0.000 1.581 133 c CB 0.474 42.971 42.510 -0.021 0.000 2.221 133 c HN 0.747 nan 8.230 nan 0.000 0.497 134 L N 6.304 127.636 121.223 0.183 0.000 2.356 134 L HA 0.644 4.984 4.340 -0.000 0.000 0.277 134 L C -0.291 176.630 176.870 0.085 0.000 0.996 134 L CA -0.149 54.795 54.840 0.174 0.000 0.822 134 L CB 1.542 43.769 42.059 0.280 0.000 1.256 134 L HN 0.695 nan 8.230 nan 0.000 0.413 135 M N 3.775 123.424 119.600 0.081 0.000 2.027 135 M HA 0.419 4.899 4.480 -0.000 0.000 0.329 135 M C -0.529 175.912 176.300 0.235 0.000 0.971 135 M CA 0.047 55.365 55.300 0.029 0.000 0.933 135 M CB 0.659 33.142 32.600 -0.195 0.000 1.392 135 M HN 0.436 nan 8.290 nan 0.000 0.394 136 N N 1.728 120.553 118.700 0.208 0.000 2.443 136 N HA 0.451 5.191 4.740 -0.000 0.000 0.295 136 N C -0.878 174.773 175.510 0.234 0.000 1.076 136 N CA -0.935 52.249 53.050 0.224 0.000 0.919 136 N CB 0.845 39.416 38.487 0.139 0.000 1.176 136 N HN 0.596 nan 8.380 nan 0.000 0.487 137 N N 0.564 119.359 118.700 0.158 0.000 2.641 137 N HA -0.206 4.534 4.740 -0.000 0.000 0.267 137 N C -1.566 174.033 175.510 0.149 0.000 1.087 137 N CA 0.451 53.548 53.050 0.079 0.000 0.731 137 N CB -1.311 37.216 38.487 0.066 0.000 0.886 137 N HN 0.390 nan 8.380 nan 0.000 0.547 138 F N -1.572 118.415 119.950 0.060 0.000 2.611 138 F HA 0.850 5.377 4.527 -0.000 0.000 0.324 138 F C -0.568 175.355 175.800 0.206 0.000 1.061 138 F CA -1.498 56.519 58.000 0.029 0.000 0.954 138 F CB 1.311 40.184 39.000 -0.211 0.000 1.301 138 F HN 0.024 nan 8.300 nan 0.000 0.482 139 Y N 1.893 122.355 120.300 0.271 0.000 2.479 139 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 139 Y C -2.978 173.202 175.900 0.467 0.000 1.055 139 Y CA -2.421 55.864 58.100 0.308 0.000 1.023 139 Y CB 2.598 41.164 38.460 0.176 0.000 1.287 139 Y HN 0.466 nan 8.280 nan 0.000 0.447 140 P HA 0.261 nan 4.420 nan 0.000 0.277 140 P C 0.311 177.497 177.300 -0.190 0.000 1.271 140 P CA -0.201 62.348 63.100 -0.918 0.000 0.795 140 P CB 0.973 32.314 31.700 -0.597 0.000 1.101 141 R N -0.329 119.898 120.500 -0.455 0.000 2.120 141 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 141 R C 0.166 176.435 176.300 -0.052 0.000 1.123 141 R CA 1.087 56.871 56.100 -0.528 0.000 0.975 141 R CB -0.582 29.113 30.300 -1.009 0.000 0.866 141 R HN 0.539 nan 8.270 nan 0.000 0.446 142 D N 0.328 120.694 120.400 -0.056 0.000 2.401 142 D HA 0.147 4.787 4.640 -0.000 0.000 0.254 142 D C -0.802 175.559 176.300 0.103 0.000 1.192 142 D CA 0.649 54.644 54.000 -0.009 0.000 0.885 142 D CB 0.400 41.155 40.800 -0.075 0.000 1.147 142 D HN 0.114 nan 8.370 nan 0.000 0.478 143 I N 1.912 122.519 120.570 0.062 0.000 2.787 143 I HA 0.230 4.400 4.170 -0.000 0.000 0.294 143 I C -1.373 174.718 176.117 -0.043 0.000 1.365 143 I CA -0.364 60.945 61.300 0.016 0.000 1.029 143 I CB 1.700 39.585 38.000 -0.193 0.000 1.313 143 I HN 0.332 nan 8.210 nan 0.000 0.431 144 S N 6.322 121.985 115.700 -0.062 0.000 2.472 144 S HA 0.811 5.281 4.470 -0.000 0.000 0.303 144 S C -1.577 172.964 174.600 -0.098 0.000 1.099 144 S CA -0.481 57.681 58.200 -0.063 0.000 1.077 144 S CB 1.920 65.089 63.200 -0.051 0.000 1.031 144 S HN 0.644 nan 8.310 nan 0.000 0.487 145 V N 5.765 125.623 119.914 -0.094 0.000 2.532 145 V HA 0.636 4.756 4.120 -0.000 0.000 0.294 145 V C -1.313 174.696 176.094 -0.141 0.000 1.036 145 V CA -0.572 61.636 62.300 -0.152 0.000 0.876 145 V CB 1.454 33.179 31.823 -0.163 0.000 1.012 145 V HN 1.062 nan 8.190 nan 0.000 0.432 146 K N 4.342 124.634 120.400 -0.179 0.000 2.328 146 K HA 0.516 4.836 4.320 -0.000 0.000 0.246 146 K C -1.547 174.933 176.600 -0.200 0.000 0.955 146 K CA -0.740 55.483 56.287 -0.106 0.000 0.817 146 K CB 2.142 34.620 32.500 -0.037 0.000 1.208 146 K HN 0.528 nan 8.250 nan 0.000 0.432 147 W N 1.592 122.894 121.300 0.002 0.000 2.391 147 W HA 0.373 5.033 4.660 -0.000 0.000 0.311 147 W C 0.016 176.516 176.519 -0.032 0.000 1.087 147 W CA -0.515 56.833 57.345 0.005 0.000 1.209 147 W CB 1.502 30.981 29.460 0.031 0.000 1.273 147 W HN 0.241 nan 8.180 nan 0.000 0.482 148 K N 4.831 125.324 120.400 0.155 0.000 2.316 148 K HA 0.458 4.778 4.320 -0.000 0.000 0.267 148 K C -0.711 175.881 176.600 -0.014 0.000 1.025 148 K CA -0.615 55.696 56.287 0.040 0.000 0.896 148 K CB 1.198 33.691 32.500 -0.013 0.000 1.124 148 K HN 0.396 nan 8.250 nan 0.000 0.451 149 I N 3.543 124.045 120.570 -0.113 0.000 2.328 149 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 149 I C -0.275 175.684 176.117 -0.264 0.000 1.012 149 I CA -0.299 60.803 61.300 -0.331 0.000 1.195 149 I CB 1.181 38.879 38.000 -0.503 0.000 1.350 149 I HN 0.656 nan 8.210 nan 0.000 0.464 150 D N 5.343 125.596 120.400 -0.244 0.000 2.837 150 D HA -0.197 4.443 4.640 -0.000 0.000 0.230 150 D C 1.045 177.301 176.300 -0.074 0.000 1.152 150 D CA 1.696 55.625 54.000 -0.119 0.000 0.736 150 D CB -0.935 39.857 40.800 -0.012 0.000 1.084 150 D HN 1.130 nan 8.370 nan 0.000 0.429 151 G N -1.660 107.093 108.800 -0.079 0.000 2.141 151 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 151 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 151 G C 0.286 175.161 174.900 -0.042 0.000 0.984 151 G CA 0.368 45.438 45.100 -0.050 0.000 0.660 151 G HN 0.506 nan 8.290 nan 0.000 0.525 152 T N 0.370 114.891 114.554 -0.055 0.000 2.881 152 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 152 T C -0.092 174.589 174.700 -0.033 0.000 0.990 152 T CA -0.190 61.885 62.100 -0.042 0.000 0.976 152 T CB 2.015 70.856 68.868 -0.045 0.000 0.970 152 T HN 0.520 nan 8.240 nan 0.000 0.438 153 E N 2.562 122.758 120.200 -0.007 0.000 2.465 153 E HA 0.110 4.460 4.350 -0.000 0.000 0.260 153 E C -0.030 176.585 176.600 0.025 0.000 0.980 153 E CA -0.322 56.092 56.400 0.023 0.000 0.927 153 E CB 0.526 30.238 29.700 0.021 0.000 0.934 153 E HN 0.242 nan 8.360 nan 0.000 0.459 154 R N 3.868 124.408 120.500 0.068 0.000 2.246 154 R HA 0.256 4.596 4.340 -0.000 0.000 0.332 154 R C -0.036 176.319 176.300 0.091 0.000 0.974 154 R CA -0.329 55.800 56.100 0.047 0.000 0.837 154 R CB 0.508 30.820 30.300 0.021 0.000 1.145 154 R HN 0.683 nan 8.270 nan 0.000 0.467 155 R N 1.149 121.683 120.500 0.057 0.000 2.189 155 R HA 0.173 4.513 4.340 -0.000 0.000 0.203 155 R C -0.050 176.281 176.300 0.051 0.000 1.012 155 R CA 0.364 56.504 56.100 0.066 0.000 1.015 155 R CB 0.326 30.652 30.300 0.044 0.000 0.938 155 R HN 0.586 nan 8.270 nan 0.000 0.472 156 D N -0.347 120.068 120.400 0.026 0.000 2.350 156 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 156 D C 0.626 176.921 176.300 -0.008 0.000 1.119 156 D CA 1.037 55.043 54.000 0.010 0.000 0.886 156 D CB 1.211 42.014 40.800 0.004 0.000 1.195 156 D HN 0.419 nan 8.370 nan 0.000 0.437 157 G N 2.323 111.118 108.800 -0.009 0.000 2.157 157 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 157 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 157 G C 0.229 175.105 174.900 -0.040 0.000 0.979 157 G CA 0.144 45.224 45.100 -0.033 0.000 0.650 157 G HN 0.498 nan 8.290 nan 0.000 0.529 158 V N 1.257 121.177 119.914 0.010 0.000 2.407 158 V HA 0.667 4.787 4.120 -0.000 0.000 0.278 158 V C 0.457 176.600 176.094 0.081 0.000 1.037 158 V CA -0.317 62.022 62.300 0.066 0.000 0.900 158 V CB 1.670 33.602 31.823 0.181 0.000 0.983 158 V HN 0.562 nan 8.190 nan 0.000 0.459 159 L N 4.963 126.239 121.223 0.089 0.000 2.342 159 L HA 0.670 5.010 4.340 -0.000 0.000 0.276 159 L C -0.919 176.019 176.870 0.113 0.000 0.997 159 L CA -0.246 54.642 54.840 0.080 0.000 0.838 159 L CB 1.295 43.384 42.059 0.051 0.000 1.224 159 L HN 0.511 nan 8.230 nan 0.000 0.416 160 D N 2.935 123.398 120.400 0.105 0.000 2.181 160 D HA 0.460 5.100 4.640 -0.000 0.000 0.248 160 D C -0.884 175.471 176.300 0.091 0.000 1.020 160 D CA -0.098 53.969 54.000 0.111 0.000 0.891 160 D CB 2.171 43.031 40.800 0.101 0.000 1.187 160 D HN 0.411 nan 8.370 nan 0.000 0.443 161 S N 1.016 116.776 115.700 0.100 0.000 2.750 161 S HA 0.398 4.868 4.470 -0.000 0.000 0.276 161 S C -1.056 173.610 174.600 0.109 0.000 1.165 161 S CA -0.705 57.548 58.200 0.090 0.000 1.047 161 S CB 0.315 63.561 63.200 0.077 0.000 1.056 161 S HN 0.153 nan 8.310 nan 0.000 0.481 162 V N 3.686 123.668 119.914 0.112 0.000 2.617 162 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 162 V C 1.180 177.354 176.094 0.133 0.000 1.048 162 V CA -0.667 61.719 62.300 0.144 0.000 0.964 162 V CB 1.561 33.468 31.823 0.140 0.000 1.004 162 V HN 0.817 nan 8.190 nan 0.000 0.466 163 T N 1.523 116.167 114.554 0.150 0.000 2.816 163 T HA 0.151 4.501 4.350 -0.000 0.000 0.282 163 T C -0.285 174.518 174.700 0.172 0.000 0.993 163 T CA -0.154 62.019 62.100 0.121 0.000 0.994 163 T CB 0.576 69.490 68.868 0.077 0.000 1.025 163 T HN 0.786 nan 8.240 nan 0.000 0.529 164 D N 1.986 122.447 120.400 0.102 0.000 2.225 164 D HA 0.117 4.757 4.640 -0.000 0.000 0.248 164 D C 0.166 176.445 176.300 -0.035 0.000 1.096 164 D CA -0.140 53.924 54.000 0.108 0.000 0.863 164 D CB 0.892 41.732 40.800 0.067 0.000 1.156 164 D HN 0.441 nan 8.370 nan 0.000 0.450 165 Q N 2.154 121.839 119.800 -0.191 0.000 2.955 165 Q HA -0.181 4.159 4.340 -0.000 0.000 0.361 165 Q C -0.411 175.401 176.000 -0.314 0.000 1.060 165 Q CA 0.400 55.796 55.803 -0.679 0.000 1.177 165 Q CB 0.347 28.693 28.738 -0.653 0.000 0.991 165 Q HN 0.310 nan 8.270 nan 0.000 0.414 166 D N 1.813 122.036 120.400 -0.295 0.000 2.417 166 D HA -0.030 4.610 4.640 -0.000 0.000 0.250 166 D C 0.798 177.021 176.300 -0.127 0.000 1.166 166 D CA 0.355 54.262 54.000 -0.155 0.000 0.881 166 D CB 0.964 41.689 40.800 -0.125 0.000 1.164 166 D HN 0.604 nan 8.370 nan 0.000 0.467 167 S N 3.196 118.853 115.700 -0.071 0.000 2.561 167 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 167 S C 1.528 176.107 174.600 -0.034 0.000 0.977 167 S CA 0.301 58.478 58.200 -0.039 0.000 0.926 167 S CB 0.114 63.314 63.200 -0.001 0.000 0.769 167 S HN 0.506 nan 8.310 nan 0.000 0.533 168 K N 1.614 121.988 120.400 -0.044 0.000 2.167 168 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 168 K C 0.218 176.794 176.600 -0.040 0.000 1.052 168 K CA 1.616 57.883 56.287 -0.032 0.000 0.956 168 K CB 0.067 32.550 32.500 -0.028 0.000 0.735 168 K HN 0.601 nan 8.250 nan 0.000 0.451 169 D N -2.181 118.181 120.400 -0.063 0.000 2.563 169 D HA 0.086 4.726 4.640 -0.000 0.000 0.256 169 D C -0.211 176.029 176.300 -0.099 0.000 1.400 169 D CA -0.163 53.797 54.000 -0.066 0.000 0.800 169 D CB 0.420 41.191 40.800 -0.047 0.000 1.145 169 D HN -0.066 nan 8.370 nan 0.000 0.501 170 S N -0.508 115.112 115.700 -0.133 0.000 3.358 170 S HA -0.184 4.286 4.470 -0.000 0.000 0.309 170 S C 0.579 175.064 174.600 -0.191 0.000 1.247 170 S CA 1.368 59.459 58.200 -0.182 0.000 0.961 170 S CB -2.044 61.038 63.200 -0.197 0.000 1.074 170 S HN 0.877 nan 8.310 nan 0.000 0.625 171 T N -1.546 112.884 114.554 -0.206 0.000 2.948 171 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 171 T C -0.364 174.041 174.700 -0.491 0.000 1.019 171 T CA -0.676 61.313 62.100 -0.185 0.000 1.013 171 T CB 1.291 70.104 68.868 -0.091 0.000 1.117 171 T HN 0.140 nan 8.240 nan 0.000 0.533 172 Y N -0.717 119.326 120.300 -0.427 0.000 2.621 172 Y HA 0.704 5.255 4.550 0.000 0.000 0.334 172 Y C 0.520 176.007 175.900 -0.688 0.000 1.074 172 Y CA -0.859 56.901 58.100 -0.566 0.000 1.149 172 Y CB 2.575 40.588 38.460 -0.745 0.000 1.302 172 Y HN 0.761 nan 8.280 nan 0.000 0.501 173 S N 1.645 117.277 115.700 -0.113 0.000 2.540 173 S HA 0.636 5.106 4.470 -0.000 0.000 0.275 173 S C -1.371 173.417 174.600 0.313 0.000 1.123 173 S CA -0.795 57.502 58.200 0.161 0.000 0.907 173 S CB 1.579 64.843 63.200 0.105 0.000 1.081 173 S HN 0.610 nan 8.310 nan 0.000 0.476 174 M N 2.330 122.183 119.600 0.421 0.000 2.518 174 M HA 0.598 5.078 4.480 -0.000 0.000 0.300 174 M C -1.258 175.154 176.300 0.186 0.000 1.175 174 M CA -0.394 55.075 55.300 0.282 0.000 0.890 174 M CB 2.110 34.880 32.600 0.284 0.000 1.710 174 M HN 0.626 nan 8.290 nan 0.000 0.453 175 S N 1.888 117.681 115.700 0.155 0.000 2.532 175 S HA 0.665 5.135 4.470 -0.000 0.000 0.299 175 S C -1.438 173.261 174.600 0.164 0.000 1.105 175 S CA -0.426 57.865 58.200 0.152 0.000 1.018 175 S CB 1.744 65.020 63.200 0.127 0.000 1.021 175 S HN 0.691 nan 8.310 nan 0.000 0.483 176 S N 2.864 118.695 115.700 0.219 0.000 2.561 176 S HA 0.704 5.174 4.470 -0.000 0.000 0.303 176 S C -1.165 173.685 174.600 0.415 0.000 1.110 176 S CA -0.389 57.997 58.200 0.311 0.000 1.034 176 S CB 1.328 64.723 63.200 0.324 0.000 1.010 176 S HN 0.770 nan 8.310 nan 0.000 0.482 177 T N 4.909 119.639 114.554 0.293 0.000 2.864 177 T HA 0.379 4.729 4.350 -0.000 0.000 0.299 177 T C -1.011 173.674 174.700 -0.026 0.000 1.011 177 T CA -0.412 61.778 62.100 0.150 0.000 0.975 177 T CB 0.918 69.830 68.868 0.072 0.000 0.962 177 T HN 0.478 nan 8.240 nan 0.000 0.448 178 L N 3.802 124.817 121.223 -0.346 0.000 2.265 178 L HA 0.694 5.034 4.340 -0.000 0.000 0.288 178 L C -0.357 176.308 176.870 -0.342 0.000 1.058 178 L CA 0.164 54.653 54.840 -0.585 0.000 0.809 178 L CB 0.683 41.884 42.059 -1.429 0.000 1.179 178 L HN 0.491 nan 8.230 nan 0.000 0.429 179 S N 5.560 121.141 115.700 -0.199 0.000 2.503 179 S HA 0.940 5.410 4.470 -0.000 0.000 0.301 179 S C -0.889 173.660 174.600 -0.084 0.000 1.087 179 S CA -0.538 57.584 58.200 -0.129 0.000 1.042 179 S CB 1.656 64.806 63.200 -0.084 0.000 1.043 179 S HN 0.585 nan 8.310 nan 0.000 0.489 180 L N -0.428 120.764 121.223 -0.052 0.000 2.828 180 L HA 0.720 5.060 4.340 -0.000 0.000 0.264 180 L C 0.085 176.967 176.870 0.020 0.000 1.106 180 L CA -1.091 53.751 54.840 0.003 0.000 0.955 180 L CB -0.097 41.993 42.059 0.052 0.000 1.558 180 L HN 0.621 nan 8.230 nan 0.000 0.386 181 T N -2.910 111.676 114.554 0.054 0.000 2.882 181 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 181 T C 0.804 175.569 174.700 0.107 0.000 1.014 181 T CA 0.003 62.137 62.100 0.056 0.000 1.049 181 T CB 1.169 70.069 68.868 0.054 0.000 1.001 181 T HN 0.925 nan 8.240 nan 0.000 0.525 182 K N 0.952 121.407 120.400 0.092 0.000 2.147 182 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 182 K C 2.242 178.950 176.600 0.179 0.000 1.049 182 K CA 1.142 57.523 56.287 0.156 0.000 0.936 182 K CB -0.807 31.753 32.500 0.098 0.000 0.722 182 K HN 0.730 nan 8.250 nan 0.000 0.446 183 A N 2.117 125.005 122.820 0.113 0.000 1.837 183 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 183 A C 1.987 179.643 177.584 0.119 0.000 1.210 183 A CA 2.241 54.332 52.037 0.091 0.000 0.632 183 A CB -1.284 17.753 19.000 0.063 0.000 0.843 183 A HN 0.586 nan 8.150 nan 0.000 0.448 184 D N -1.895 118.586 120.400 0.136 0.000 2.133 184 D HA -0.233 4.407 4.640 -0.000 0.000 0.192 184 D C 1.761 178.232 176.300 0.284 0.000 1.001 184 D CA 2.001 56.113 54.000 0.187 0.000 0.844 184 D CB -0.459 40.435 40.800 0.157 0.000 0.944 184 D HN 0.522 nan 8.370 nan 0.000 0.447 185 Y N 1.340 121.733 120.300 0.156 0.000 2.070 185 Y HA -0.159 4.391 4.550 -0.000 0.000 0.280 185 Y C 2.149 178.193 175.900 0.240 0.000 1.148 185 Y CA 2.278 60.500 58.100 0.204 0.000 1.125 185 Y CB -0.576 37.935 38.460 0.086 0.000 0.975 185 Y HN 0.010 nan 8.280 nan 0.000 0.492 186 E N -0.610 119.600 120.200 0.017 0.000 2.515 186 E HA -0.116 4.234 4.350 -0.000 0.000 0.201 186 E C 1.737 178.290 176.600 -0.077 0.000 1.071 186 E CA 0.744 57.084 56.400 -0.099 0.000 0.880 186 E CB -0.172 29.562 29.700 0.057 0.000 0.828 186 E HN 0.401 nan 8.360 nan 0.000 0.540 187 S N -0.134 115.540 115.700 -0.043 0.000 2.605 187 S HA 0.022 4.492 4.470 -0.000 0.000 0.217 187 S C 0.184 174.555 174.600 -0.382 0.000 0.958 187 S CA -0.394 57.718 58.200 -0.147 0.000 0.919 187 S CB 0.144 63.279 63.200 -0.108 0.000 0.780 187 S HN 0.136 nan 8.310 nan 0.000 0.507 188 H N 0.150 119.160 119.070 -0.100 0.000 2.907 188 H HA 0.474 5.030 4.556 -0.000 0.000 0.361 188 H C 0.057 175.296 175.328 -0.148 0.000 1.194 188 H CA -0.740 55.218 56.048 -0.150 0.000 1.152 188 H CB 1.736 31.364 29.762 -0.224 0.000 1.867 188 H HN 0.174 nan 8.280 nan 0.000 0.561 189 N N 0.199 118.857 118.700 -0.070 0.000 2.646 189 N HA -0.001 4.739 4.740 -0.000 0.000 0.214 189 N C 0.014 175.476 175.510 -0.081 0.000 1.042 189 N CA 0.061 53.079 53.050 -0.053 0.000 0.925 189 N CB 1.113 39.567 38.487 -0.055 0.000 1.383 189 N HN 0.200 nan 8.380 nan 0.000 0.439 190 L N 1.708 122.795 121.223 -0.226 0.000 2.282 190 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 190 L C -1.579 175.013 176.870 -0.463 0.000 1.033 190 L CA -0.640 54.063 54.840 -0.227 0.000 0.807 190 L CB 0.397 42.372 42.059 -0.140 0.000 1.209 190 L HN 0.025 nan 8.230 nan 0.000 0.423 191 Y N 3.042 123.177 120.300 -0.275 0.000 2.328 191 Y HA 0.560 5.110 4.550 -0.000 0.000 0.333 191 Y C 0.164 176.069 175.900 0.008 0.000 0.958 191 Y CA -0.658 57.368 58.100 -0.122 0.000 1.167 191 Y CB 1.888 40.180 38.460 -0.279 0.000 1.151 191 Y HN 0.493 nan 8.280 nan 0.000 0.470 192 T N 2.306 116.952 114.554 0.154 0.000 2.807 192 T HA 0.162 4.512 4.350 -0.000 0.000 0.279 192 T C 0.401 175.058 174.700 -0.072 0.000 0.993 192 T CA -0.505 61.625 62.100 0.050 0.000 0.970 192 T CB 1.758 70.616 68.868 -0.017 0.000 0.950 192 T HN 0.947 nan 8.240 nan 0.000 0.441 193 c N 2.017 120.473 118.600 -0.239 0.000 2.576 193 c HA 0.224 4.794 4.570 -0.000 0.000 0.281 193 c C 1.081 174.922 174.090 -0.415 0.000 1.292 193 c CA 0.557 56.537 56.329 -0.582 0.000 1.697 193 c CB -0.872 41.340 42.510 -0.496 0.000 2.109 193 c HN 1.080 nan 8.230 nan 0.000 0.497 194 E N -0.231 119.822 120.200 -0.246 0.000 5.642 194 E HA -0.164 4.186 4.350 -0.000 0.000 0.186 194 E C -1.183 175.302 176.600 -0.192 0.000 1.588 194 E CA -0.050 56.241 56.400 -0.181 0.000 1.263 194 E CB -0.368 29.246 29.700 -0.143 0.000 1.005 194 E HN 0.437 nan 8.360 nan 0.000 0.322 195 V N 5.272 125.089 119.914 -0.162 0.000 2.398 195 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 195 V C 0.227 176.259 176.094 -0.104 0.000 1.026 195 V CA -0.632 61.572 62.300 -0.159 0.000 0.868 195 V CB 1.917 33.627 31.823 -0.188 0.000 0.982 195 V HN 0.396 nan 8.190 nan 0.000 0.443 196 V N 5.314 125.176 119.914 -0.087 0.000 2.294 196 V HA 0.454 4.574 4.120 -0.000 0.000 0.272 196 V C -0.163 175.927 176.094 -0.008 0.000 1.027 196 V CA -0.427 61.844 62.300 -0.049 0.000 0.823 196 V CB 0.569 32.359 31.823 -0.054 0.000 1.030 196 V HN 0.894 nan 8.190 nan 0.000 0.457 197 H N 4.784 123.787 119.070 -0.111 0.000 2.717 197 H HA 0.303 4.859 4.556 -0.000 0.000 0.366 197 H C 0.791 176.086 175.328 -0.055 0.000 1.132 197 H CA -0.734 55.253 56.048 -0.102 0.000 1.180 197 H CB 2.490 32.168 29.762 -0.140 0.000 1.678 197 H HN 0.678 nan 8.280 nan 0.000 0.537 198 K N 1.479 121.609 120.400 -0.450 0.000 2.520 198 K HA -0.088 4.232 4.320 -0.000 0.000 0.197 198 K C 0.618 177.167 176.600 -0.085 0.000 1.043 198 K CA 1.792 57.931 56.287 -0.246 0.000 0.944 198 K CB -0.148 32.183 32.500 -0.281 0.000 0.770 198 K HN 0.477 nan 8.250 nan 0.000 0.480 199 T N -1.961 112.630 114.554 0.062 0.000 3.129 199 T HA 0.023 4.373 4.350 -0.000 0.000 0.251 199 T C 1.788 176.541 174.700 0.088 0.000 1.117 199 T CA 0.451 62.642 62.100 0.151 0.000 1.034 199 T CB 0.264 69.314 68.868 0.303 0.000 0.968 199 T HN 0.390 nan 8.240 nan 0.000 0.526 200 S N 0.673 116.405 115.700 0.054 0.000 2.694 200 S HA 0.350 4.820 4.470 -0.000 0.000 0.225 200 S C 1.551 176.156 174.600 0.008 0.000 1.012 200 S CA 0.787 59.002 58.200 0.027 0.000 0.896 200 S CB 0.072 63.282 63.200 0.016 0.000 0.838 200 S HN 0.660 nan 8.310 nan 0.000 0.604 201 S N -0.390 115.307 115.700 -0.004 0.000 1.312 201 S HA -0.141 4.329 4.470 -0.000 0.000 0.250 201 S C -0.070 174.522 174.600 -0.013 0.000 0.638 201 S CA 0.737 58.932 58.200 -0.009 0.000 1.075 201 S CB -1.900 61.298 63.200 -0.004 0.000 1.133 201 S HN 0.746 nan 8.310 nan 0.000 0.493 202 S N 3.490 119.183 115.700 -0.012 0.000 2.482 202 S HA 0.752 5.222 4.470 -0.000 0.000 0.303 202 S C -2.825 171.762 174.600 -0.021 0.000 1.091 202 S CA -1.021 57.169 58.200 -0.017 0.000 1.057 202 S CB 1.875 65.067 63.200 -0.014 0.000 1.031 202 S HN 0.452 nan 8.310 nan 0.000 0.485 203 P HA 0.102 nan 4.420 nan 0.000 0.268 203 P C -1.040 176.234 177.300 -0.044 0.000 1.208 203 P CA -0.349 62.727 63.100 -0.040 0.000 0.777 203 P CB 0.374 32.044 31.700 -0.049 0.000 0.875 204 V N 3.201 123.081 119.914 -0.057 0.000 2.364 204 V HA 0.215 4.335 4.120 -0.000 0.000 0.272 204 V C 0.281 176.326 176.094 -0.082 0.000 1.036 204 V CA -0.381 61.882 62.300 -0.062 0.000 0.880 204 V CB 1.089 32.871 31.823 -0.069 0.000 0.991 204 V HN 0.316 nan 8.190 nan 0.000 0.460 205 V N 3.087 122.960 119.914 -0.068 0.000 2.483 205 V HA 0.772 4.892 4.120 -0.000 0.000 0.295 205 V C -0.485 175.572 176.094 -0.062 0.000 1.035 205 V CA -1.025 61.231 62.300 -0.074 0.000 0.896 205 V CB 1.596 33.386 31.823 -0.054 0.000 0.986 205 V HN 0.760 nan 8.190 nan 0.000 0.447 206 K N 2.402 122.760 120.400 -0.071 0.000 2.507 206 K HA 0.753 5.073 4.320 -0.000 0.000 0.252 206 K C -0.838 175.767 176.600 0.009 0.000 0.943 206 K CA 0.009 56.272 56.287 -0.040 0.000 0.808 206 K CB 2.081 34.538 32.500 -0.072 0.000 1.142 206 K HN 1.019 nan 8.250 nan 0.000 0.426 207 S N 2.381 118.115 115.700 0.057 0.000 2.599 207 S HA 0.732 5.202 4.470 -0.000 0.000 0.287 207 S C -1.464 173.261 174.600 0.208 0.000 1.105 207 S CA -0.877 57.392 58.200 0.115 0.000 0.899 207 S CB 0.997 64.226 63.200 0.048 0.000 1.100 207 S HN 0.503 nan 8.310 nan 0.000 0.482 208 F N -0.034 120.000 119.950 0.141 0.000 2.601 208 F HA 0.691 5.218 4.527 0.000 0.000 0.309 208 F C -1.290 174.623 175.800 0.187 0.000 1.089 208 F CA -0.855 57.222 58.000 0.127 0.000 0.940 208 F CB 1.248 40.311 39.000 0.104 0.000 1.273 208 F HN 0.454 nan 8.300 nan 0.000 0.450 209 N N 3.095 121.923 118.700 0.213 0.000 2.408 209 N HA 0.278 5.018 4.740 -0.000 0.000 0.280 209 N C 0.758 176.422 175.510 0.256 0.000 1.002 209 N CA -0.422 52.683 53.050 0.091 0.000 0.907 209 N CB 2.030 40.568 38.487 0.085 0.000 1.161 209 N HN 0.967 nan 8.380 nan 0.000 0.488 210 R N 2.580 123.171 120.500 0.151 0.000 2.127 210 R HA -0.001 4.339 4.340 -0.000 0.000 0.238 210 R C -0.311 176.091 176.300 0.170 0.000 1.134 210 R CA 0.964 57.207 56.100 0.238 0.000 0.975 210 R CB 0.078 30.378 30.300 -0.000 0.000 0.865 210 R HN 0.561 nan 8.270 nan 0.000 0.447 211 N N 1.637 120.401 118.700 0.107 0.000 3.124 211 N HA -0.004 4.736 4.740 -0.000 0.000 0.284 211 N C -0.510 175.058 175.510 0.096 0.000 1.209 211 N CA 0.401 53.498 53.050 0.078 0.000 1.149 211 N CB 0.987 39.498 38.487 0.041 0.000 1.434 211 N HN 0.343 nan 8.380 nan 0.000 0.529 212 E N -0.729 119.544 120.200 0.122 0.000 1.769 212 E HA 0.011 4.361 4.350 -0.000 0.000 0.172 212 E C -0.571 176.096 176.600 0.111 0.000 0.799 212 E CA -0.125 56.342 56.400 0.112 0.000 1.207 212 E CB -0.179 29.599 29.700 0.130 0.000 3.012 212 E HN 0.369 nan 8.360 nan 0.000 0.607 213 C N 0.000 119.375 119.300 0.125 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.072 59.018 0.089 0.000 1.963 213 C CB 0.000 27.806 27.740 0.111 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568