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 3dw3_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.362 177.584 -0.370 0.000 1.274 1 A CA 0.000 51.754 52.037 -0.472 0.000 0.836 1 A CB 0.000 18.423 19.000 -0.962 0.000 0.831 2 A N 0.820 123.540 122.820 -0.167 0.000 2.359 2 A HA 0.756 5.093 4.320 0.029 0.000 0.303 2 A C -0.628 176.933 177.584 -0.037 0.000 1.066 2 A CA -0.285 51.733 52.037 -0.032 0.000 0.730 2 A CB 1.346 20.449 19.000 0.172 0.000 1.211 2 A HN 1.015 nan 8.150 nan 0.000 0.439 3 Q N 2.392 122.183 119.800 -0.016 0.000 2.394 3 Q HA 0.444 4.801 4.340 0.029 0.000 0.259 3 Q C -0.099 175.896 176.000 -0.008 0.000 1.021 3 Q CA -0.434 55.397 55.803 0.047 0.000 0.805 3 Q CB 0.806 29.640 28.738 0.160 0.000 1.226 3 Q HN 0.845 nan 8.270 nan 0.000 0.476 4 T N 1.201 115.752 114.554 -0.004 0.000 2.899 4 T HA 0.184 4.552 4.350 0.029 0.000 0.295 4 T C 0.458 175.161 174.700 0.006 0.000 1.033 4 T CA -0.441 61.657 62.100 -0.003 0.000 1.084 4 T CB 0.459 69.336 68.868 0.015 0.000 0.979 4 T HN 0.822 nan 8.240 nan 0.000 0.532 5 N N -0.242 118.467 118.700 0.015 0.000 2.716 5 N HA -0.170 4.587 4.740 0.029 0.000 0.250 5 N C 0.198 175.723 175.510 0.025 0.000 1.033 5 N CA 0.797 53.863 53.050 0.028 0.000 0.727 5 N CB -1.604 36.901 38.487 0.029 0.000 0.950 5 N HN 1.098 nan 8.380 nan 0.000 0.541 6 A N 0.341 123.174 122.820 0.021 0.000 2.366 6 A HA 0.503 4.840 4.320 0.029 0.000 0.249 6 A C -1.712 175.889 177.584 0.028 0.000 1.084 6 A CA -0.840 51.203 52.037 0.009 0.000 0.794 6 A CB 0.120 19.134 19.000 0.024 0.000 1.034 6 A HN 0.007 nan 8.150 nan 0.000 0.491 7 P HA -0.082 nan 4.420 nan 0.000 0.266 7 P C 1.043 178.330 177.300 -0.022 0.000 1.193 7 P CA -0.071 63.043 63.100 0.023 0.000 0.770 7 P CB 0.261 31.955 31.700 -0.011 0.000 0.836 8 W N 2.932 124.233 121.300 0.001 0.000 2.325 8 W HA -0.150 4.525 4.660 0.025 0.000 0.299 8 W C 1.260 177.755 176.519 -0.040 0.000 1.215 8 W CA 1.462 58.788 57.345 -0.031 0.000 1.244 8 W CB -1.987 27.435 29.460 -0.062 0.000 1.140 8 W HN 0.400 nan 8.180 nan 0.000 0.523 9 G N 2.091 110.259 108.800 -1.053 0.000 2.408 9 G HA2 -0.192 3.785 3.960 0.029 0.000 0.217 9 G HA3 -0.192 3.785 3.960 0.029 0.000 0.217 9 G C 1.840 176.475 174.900 -0.441 0.000 1.150 9 G CA 1.367 45.806 45.100 -1.102 0.000 0.776 9 G HN 0.292 nan 8.290 nan 0.000 0.542 10 L N 0.603 121.617 121.223 -0.349 0.000 2.027 10 L HA -0.058 4.299 4.340 0.029 0.000 0.206 10 L C 3.432 180.117 176.870 -0.309 0.000 1.074 10 L CA 1.094 55.595 54.840 -0.565 0.000 0.745 10 L CB -0.602 40.996 42.059 -0.768 0.000 0.898 10 L HN 0.308 nan 8.230 nan 0.000 0.433 11 A N 0.221 122.992 122.820 -0.082 0.000 1.940 11 A HA -0.273 4.064 4.320 0.029 0.000 0.219 11 A C 2.356 180.024 177.584 0.141 0.000 1.176 11 A CA 1.995 54.083 52.037 0.086 0.000 0.631 11 A CB -0.515 18.543 19.000 0.096 0.000 0.814 11 A HN 0.276 nan 8.150 nan 0.000 0.446 12 R N 0.026 120.587 120.500 0.102 0.000 2.081 12 R HA 0.037 4.394 4.340 0.029 0.000 0.235 12 R C 1.742 178.134 176.300 0.152 0.000 1.131 12 R CA 1.592 57.781 56.100 0.149 0.000 0.960 12 R CB -0.675 29.741 30.300 0.194 0.000 0.856 12 R HN 0.553 nan 8.270 nan 0.000 0.436 13 I N 0.369 120.995 120.570 0.094 0.000 2.756 13 I HA -0.174 4.013 4.170 0.029 0.000 0.262 13 I C 0.899 177.233 176.117 0.362 0.000 1.225 13 I CA 1.487 62.891 61.300 0.173 0.000 1.472 13 I CB -0.089 37.940 38.000 0.048 0.000 1.094 13 I HN 0.257 nan 8.210 nan 0.000 0.454 14 S N -2.033 113.916 115.700 0.414 0.000 2.601 14 S HA 0.218 4.705 4.470 0.029 0.000 0.244 14 S C 0.361 175.319 174.600 0.598 0.000 1.001 14 S CA -0.594 57.923 58.200 0.529 0.000 0.984 14 S CB 0.355 63.886 63.200 0.550 0.000 0.842 14 S HN 0.150 nan 8.310 nan 0.000 0.474 15 S N 1.106 117.086 115.700 0.467 0.000 2.526 15 S HA 0.502 4.989 4.470 0.029 0.000 0.293 15 S C 0.916 175.487 174.600 -0.049 0.000 1.092 15 S CA -0.162 58.199 58.200 0.270 0.000 0.980 15 S CB 1.601 64.927 63.200 0.211 0.000 1.048 15 S HN 0.427 nan 8.310 nan 0.000 0.483 16 T N 0.381 114.869 114.554 -0.109 0.000 3.113 16 T HA 0.206 4.573 4.350 0.029 0.000 0.256 16 T C 0.574 175.203 174.700 -0.118 0.000 1.131 16 T CA 0.361 62.310 62.100 -0.252 0.000 1.074 16 T CB -0.461 68.312 68.868 -0.157 0.000 0.944 16 T HN 0.655 nan 8.240 nan 0.000 0.516 17 S N 0.891 116.572 115.700 -0.031 0.000 2.569 17 S HA 0.694 5.181 4.470 0.029 0.000 0.280 17 S C -3.280 171.337 174.600 0.028 0.000 1.111 17 S CA -1.752 56.445 58.200 -0.004 0.000 0.887 17 S CB 2.343 65.549 63.200 0.010 0.000 1.095 17 S HN 0.037 nan 8.310 nan 0.000 0.476 18 P HA 0.447 nan 4.420 nan 0.000 0.274 18 P C 0.833 178.142 177.300 0.016 0.000 1.256 18 P CA 0.568 63.677 63.100 0.016 0.000 0.795 18 P CB 0.144 31.828 31.700 -0.026 0.000 1.038 19 G N -1.138 107.657 108.800 -0.007 0.000 2.132 19 G HA2 -0.155 3.822 3.960 0.029 0.000 0.234 19 G HA3 -0.155 3.822 3.960 0.029 0.000 0.234 19 G C 0.206 175.130 174.900 0.040 0.000 0.989 19 G CA 0.345 45.443 45.100 -0.004 0.000 0.676 19 G HN 0.941 nan 8.290 nan 0.000 0.522 20 T N -2.655 111.944 114.554 0.074 0.000 2.949 20 T HA 0.774 5.142 4.350 0.029 0.000 0.287 20 T C 0.974 175.733 174.700 0.098 0.000 1.034 20 T CA 0.559 62.716 62.100 0.095 0.000 1.018 20 T CB 1.978 70.926 68.868 0.133 0.000 1.135 20 T HN 1.225 nan 8.240 nan 0.000 0.532 21 S N -1.312 114.436 115.700 0.079 0.000 2.847 21 S HA 0.289 4.776 4.470 0.029 0.000 0.254 21 S C 0.050 174.661 174.600 0.018 0.000 1.039 21 S CA -0.515 57.723 58.200 0.064 0.000 1.113 21 S CB -0.008 63.230 63.200 0.062 0.000 1.092 21 S HN 0.778 nan 8.310 nan 0.000 0.620 22 T N 2.790 117.317 114.554 -0.045 0.000 2.797 22 T HA 0.452 4.819 4.350 0.029 0.000 0.279 22 T C -1.566 172.909 174.700 -0.373 0.000 0.991 22 T CA -0.315 61.649 62.100 -0.227 0.000 0.979 22 T CB 1.003 69.673 68.868 -0.330 0.000 0.943 22 T HN 0.312 nan 8.240 nan 0.000 0.444 23 Y N 3.804 123.875 120.300 -0.383 0.000 2.350 23 Y HA 0.474 5.040 4.550 0.027 0.000 0.340 23 Y C -1.392 174.357 175.900 -0.253 0.000 1.006 23 Y CA -2.052 55.901 58.100 -0.244 0.000 1.166 23 Y CB 0.178 38.589 38.460 -0.083 0.000 1.168 23 Y HN 0.585 nan 8.280 nan 0.000 0.502 24 Y N 7.425 127.742 120.300 0.028 0.000 2.352 24 Y HA 0.508 5.076 4.550 0.031 0.000 0.339 24 Y C -0.966 174.709 175.900 -0.374 0.000 0.992 24 Y CA -0.891 57.160 58.100 -0.081 0.000 1.100 24 Y CB 1.078 39.680 38.460 0.236 0.000 1.192 24 Y HN 0.553 nan 8.280 nan 0.000 0.458 25 Y N -0.750 119.104 120.300 -0.744 0.000 2.592 25 Y HA 0.340 4.906 4.550 0.026 0.000 0.334 25 Y C -1.246 173.979 175.900 -1.125 0.000 1.136 25 Y CA -1.841 55.595 58.100 -1.107 0.000 1.042 25 Y CB 0.894 38.766 38.460 -0.980 0.000 1.325 25 Y HN 0.551 nan 8.280 nan 0.000 0.457 26 D N 2.786 122.722 120.400 -0.773 0.000 2.424 26 D HA -0.019 4.638 4.640 0.029 0.000 0.244 26 D C 0.682 176.967 176.300 -0.025 0.000 1.134 26 D CA 0.274 54.100 54.000 -0.289 0.000 0.881 26 D CB 1.158 41.941 40.800 -0.028 0.000 1.191 26 D HN 0.797 nan 8.370 nan 0.000 0.445 27 E N 2.121 122.271 120.200 -0.084 0.000 2.267 27 E HA -0.195 4.172 4.350 0.029 0.000 0.197 27 E C 1.880 178.524 176.600 0.073 0.000 0.998 27 E CA 0.753 57.146 56.400 -0.011 0.000 0.830 27 E CB -0.508 29.170 29.700 -0.036 0.000 0.751 27 E HN 0.560 nan 8.360 nan 0.000 0.491 28 S N 1.528 117.249 115.700 0.036 0.000 2.387 28 S HA -0.063 4.424 4.470 0.029 0.000 0.230 28 S C 1.650 176.281 174.600 0.053 0.000 1.035 28 S CA 1.291 59.497 58.200 0.011 0.000 1.014 28 S CB -0.507 62.658 63.200 -0.059 0.000 0.836 28 S HN 0.516 nan 8.310 nan 0.000 0.466 29 A N 0.456 123.368 122.820 0.154 0.000 2.783 29 A HA 0.112 4.449 4.320 0.029 0.000 0.292 29 A C 1.658 179.311 177.584 0.116 0.000 1.495 29 A CA 1.135 53.299 52.037 0.212 0.000 0.787 29 A CB -2.360 16.738 19.000 0.164 0.000 1.017 29 A HN 2.363 nan 8.150 nan 0.000 0.516 30 G N -2.129 106.717 108.800 0.076 0.000 2.148 30 G HA2 -0.263 3.714 3.960 0.029 0.000 0.254 30 G HA3 -0.263 3.714 3.960 0.029 0.000 0.254 30 G C 0.081 174.973 174.900 -0.014 0.000 0.981 30 G CA 1.342 46.457 45.100 0.026 0.000 0.670 30 G HN 1.984 nan 8.290 nan 0.000 0.528 31 Q N -0.349 119.443 119.800 -0.013 0.000 2.286 31 Q HA 0.409 4.766 4.340 0.029 0.000 0.290 31 Q C 1.614 177.595 176.000 -0.031 0.000 1.049 31 Q CA 1.635 57.425 55.803 -0.022 0.000 0.923 31 Q CB 0.006 28.737 28.738 -0.013 0.000 1.183 31 Q HN 1.677 nan 8.270 nan 0.000 0.383 32 G N 2.311 111.091 108.800 -0.032 0.000 2.176 32 G HA2 -0.301 3.676 3.960 0.029 0.000 0.253 32 G HA3 -0.301 3.676 3.960 0.029 0.000 0.253 32 G C 0.028 174.913 174.900 -0.025 0.000 0.979 32 G CA 0.344 45.429 45.100 -0.025 0.000 0.641 32 G HN 0.991 nan 8.290 nan 0.000 0.530 33 S N -1.261 114.416 115.700 -0.039 0.000 2.713 33 S HA 0.797 5.284 4.470 0.029 0.000 0.283 33 S C 0.015 174.566 174.600 -0.082 0.000 1.161 33 S CA -0.133 58.045 58.200 -0.037 0.000 0.999 33 S CB 2.598 65.781 63.200 -0.029 0.000 1.039 33 S HN 0.968 nan 8.310 nan 0.000 0.548 34 c N 1.063 119.620 118.600 -0.072 0.000 2.698 34 c HA 0.775 5.363 4.570 0.029 0.000 0.309 34 c C -0.744 173.267 174.090 -0.130 0.000 1.186 34 c CA -0.632 55.576 56.329 -0.201 0.000 1.474 34 c CB 1.151 43.620 42.510 -0.068 0.000 2.020 34 c HN 0.765 nan 8.230 nan 0.000 0.474 35 V N 2.667 122.422 119.914 -0.264 0.000 2.483 35 V HA 0.361 4.498 4.120 0.029 0.000 0.297 35 V C -1.133 174.884 176.094 -0.129 0.000 1.027 35 V CA -0.567 61.677 62.300 -0.094 0.000 0.855 35 V CB 1.063 32.839 31.823 -0.078 0.000 0.995 35 V HN 0.793 nan 8.190 nan 0.000 0.424 36 Y N 3.089 123.425 120.300 0.060 0.000 2.316 36 Y HA 0.477 5.045 4.550 0.029 0.000 0.331 36 Y C 0.347 176.278 175.900 0.052 0.000 1.083 36 Y CA -0.342 57.830 58.100 0.120 0.000 1.206 36 Y CB 1.555 40.117 38.460 0.170 0.000 1.195 36 Y HN 0.385 nan 8.280 nan 0.000 0.497 37 V N 6.254 126.263 119.914 0.159 0.000 2.313 37 V HA 0.297 4.435 4.120 0.029 0.000 0.278 37 V C -0.147 176.005 176.094 0.096 0.000 1.017 37 V CA -0.774 61.571 62.300 0.075 0.000 0.823 37 V CB 0.647 32.455 31.823 -0.025 0.000 1.010 37 V HN 0.578 nan 8.190 nan 0.000 0.443 38 I N 5.141 125.773 120.570 0.103 0.000 2.307 38 I HA 0.511 4.698 4.170 0.029 0.000 0.287 38 I C 0.128 176.277 176.117 0.054 0.000 1.054 38 I CA 0.436 61.798 61.300 0.104 0.000 1.218 38 I CB 0.590 38.659 38.000 0.115 0.000 1.398 38 I HN 0.668 nan 8.210 nan 0.000 0.475 39 D N 2.427 122.837 120.400 0.018 0.000 4.052 39 D HA 0.030 4.687 4.640 0.029 0.000 0.347 39 D C 0.704 176.949 176.300 -0.091 0.000 1.574 39 D CA 0.042 53.997 54.000 -0.076 0.000 0.972 39 D CB 1.127 41.800 40.800 -0.212 0.000 1.472 39 D HN 0.374 nan 8.370 nan 0.000 0.623 40 T N -0.759 113.660 114.554 -0.225 0.000 3.148 40 T HA 0.493 4.861 4.350 0.029 0.000 0.253 40 T C 0.991 175.604 174.700 -0.146 0.000 1.134 40 T CA 1.087 63.082 62.100 -0.175 0.000 1.051 40 T CB -0.040 68.705 68.868 -0.205 0.000 0.959 40 T HN 0.850 nan 8.240 nan 0.000 0.525 41 G N 0.705 109.430 108.800 -0.125 0.000 2.434 41 G HA2 0.144 4.121 3.960 0.029 0.000 0.671 41 G HA3 0.144 4.121 3.960 0.029 0.000 0.671 41 G C -1.363 173.457 174.900 -0.133 0.000 1.280 41 G CA -0.694 44.345 45.100 -0.102 0.000 0.975 41 G HN 0.552 nan 8.290 nan 0.000 0.510 42 I N -0.047 120.449 120.570 -0.124 0.000 2.534 42 I HA 0.340 4.527 4.170 0.029 0.000 0.288 42 I C 0.109 176.173 176.117 -0.088 0.000 1.077 42 I CA -0.628 60.580 61.300 -0.153 0.000 1.051 42 I CB 2.295 40.120 38.000 -0.293 0.000 1.234 42 I HN 0.693 nan 8.210 nan 0.000 0.425 43 E N 5.021 125.229 120.200 0.013 0.000 1.791 43 E HA 0.222 4.590 4.350 0.029 0.000 0.263 43 E C 0.968 177.680 176.600 0.188 0.000 1.213 43 E CA -0.043 56.415 56.400 0.096 0.000 0.991 43 E CB 0.801 30.588 29.700 0.144 0.000 1.068 43 E HN 0.802 nan 8.360 nan 0.000 0.417 44 A N 3.099 125.953 122.820 0.058 0.000 2.070 44 A HA -0.170 4.167 4.320 0.029 0.000 0.220 44 A C 2.099 179.799 177.584 0.193 0.000 1.159 44 A CA 1.483 53.552 52.037 0.053 0.000 0.656 44 A CB -0.305 18.679 19.000 -0.026 0.000 0.800 44 A HN 0.645 nan 8.150 nan 0.000 0.453 45 S N -1.119 114.677 115.700 0.160 0.000 2.555 45 S HA -0.079 4.408 4.470 0.029 0.000 0.230 45 S C 0.670 175.371 174.600 0.169 0.000 0.978 45 S CA 0.194 58.473 58.200 0.131 0.000 0.934 45 S CB -0.807 62.433 63.200 0.066 0.000 0.766 45 S HN 0.696 nan 8.310 nan 0.000 0.533 46 H N 3.175 122.350 119.070 0.174 0.000 3.070 46 H HA 0.145 4.718 4.556 0.028 0.000 0.313 46 H C -1.671 173.661 175.328 0.007 0.000 0.997 46 H CA -1.222 54.868 56.048 0.070 0.000 1.438 46 H CB 0.768 30.528 29.762 -0.002 0.000 1.455 46 H HN 0.066 nan 8.280 nan 0.000 0.575 47 P HA -0.215 nan 4.420 nan 0.000 0.217 47 P C 1.075 178.435 177.300 0.100 0.000 1.148 47 P CA 1.141 64.306 63.100 0.109 0.000 0.828 47 P CB 0.278 32.003 31.700 0.041 0.000 0.783 48 E N -1.736 118.542 120.200 0.129 0.000 2.265 48 E HA -0.130 4.238 4.350 0.029 0.000 0.196 48 E C 1.377 177.787 176.600 -0.317 0.000 0.996 48 E CA 0.987 57.252 56.400 -0.225 0.000 0.832 48 E CB -0.421 28.958 29.700 -0.535 0.000 0.756 48 E HN 0.377 nan 8.360 nan 0.000 0.491 49 F N 0.474 120.439 119.950 0.026 0.000 2.698 49 F HA 0.094 4.639 4.527 0.031 0.000 0.295 49 F C 0.859 176.650 175.800 -0.014 0.000 1.124 49 F CA 0.211 58.199 58.000 -0.019 0.000 1.426 49 F CB -0.004 38.983 39.000 -0.022 0.000 1.120 49 F HN -0.080 nan 8.300 nan 0.000 0.583 50 E N -0.467 119.819 120.200 0.145 0.000 2.586 50 E HA -0.268 4.099 4.350 0.029 0.000 0.259 50 E C 1.456 178.102 176.600 0.076 0.000 1.107 50 E CA 0.277 56.726 56.400 0.082 0.000 0.754 50 E CB -1.868 27.859 29.700 0.046 0.000 1.335 50 E HN 0.595 nan 8.360 nan 0.000 0.411 51 G N -0.138 108.722 108.800 0.100 0.000 2.184 51 G HA2 -0.414 3.563 3.960 0.029 0.000 0.264 51 G HA3 -0.414 3.563 3.960 0.029 0.000 0.264 51 G C 0.723 175.643 174.900 0.033 0.000 0.975 51 G CA 0.609 45.747 45.100 0.062 0.000 0.642 51 G HN 0.384 nan 8.290 nan 0.000 0.536 52 R N 0.255 120.775 120.500 0.033 0.000 2.310 52 R HA 0.506 4.863 4.340 0.029 0.000 0.202 52 R C 1.283 177.507 176.300 -0.127 0.000 0.933 52 R CA 0.739 56.816 56.100 -0.037 0.000 1.054 52 R CB 0.326 30.607 30.300 -0.032 0.000 0.985 52 R HN 0.565 nan 8.270 nan 0.000 0.489 53 A N 1.007 123.752 122.820 -0.125 0.000 2.325 53 A HA 0.511 4.848 4.320 0.029 0.000 0.333 53 A C -0.702 176.802 177.584 -0.134 0.000 1.155 53 A CA -0.386 51.487 52.037 -0.274 0.000 0.814 53 A CB 1.209 19.828 19.000 -0.635 0.000 1.206 53 A HN 0.102 nan 8.150 nan 0.000 0.482 54 Q N 1.047 120.793 119.800 -0.090 0.000 2.353 54 Q HA 0.343 4.700 4.340 0.029 0.000 0.275 54 Q C -1.355 174.655 176.000 0.017 0.000 1.029 54 Q CA -0.908 54.898 55.803 0.005 0.000 0.848 54 Q CB 2.092 30.890 28.738 0.101 0.000 1.390 54 Q HN 0.714 nan 8.270 nan 0.000 0.401 55 M N 2.362 121.959 119.600 -0.006 0.000 2.185 55 M HA 0.105 4.603 4.480 0.029 0.000 0.357 55 M C 0.764 177.068 176.300 0.006 0.000 1.260 55 M CA 0.206 55.502 55.300 -0.007 0.000 1.124 55 M CB 0.850 33.430 32.600 -0.034 0.000 1.600 55 M HN 0.712 nan 8.290 nan 0.000 0.467 56 V N 0.436 120.364 119.914 0.024 0.000 3.612 56 V HA 0.426 4.563 4.120 0.029 0.000 0.268 56 V C 0.166 176.216 176.094 -0.073 0.000 1.365 56 V CA 0.229 62.547 62.300 0.030 0.000 1.044 56 V CB 0.226 32.108 31.823 0.098 0.000 0.820 56 V HN 0.810 nan 8.190 nan 0.000 0.444 57 K N -0.075 120.203 120.400 -0.205 0.000 2.572 57 K HA 0.643 4.981 4.320 0.029 0.000 0.263 57 K C -1.067 175.295 176.600 -0.397 0.000 0.932 57 K CA 0.419 56.399 56.287 -0.511 0.000 0.838 57 K CB 2.086 33.889 32.500 -1.163 0.000 1.366 57 K HN 0.234 nan 8.250 nan 0.000 0.425 58 T N 2.347 116.611 114.554 -0.484 0.000 2.896 58 T HA 0.512 4.880 4.350 0.029 0.000 0.297 58 T C -0.921 173.386 174.700 -0.655 0.000 1.108 58 T CA -0.291 61.599 62.100 -0.351 0.000 1.004 58 T CB 0.561 69.346 68.868 -0.138 0.000 1.159 58 T HN 0.491 nan 8.240 nan 0.000 0.499 59 Y N 1.234 121.341 120.300 -0.321 0.000 2.584 59 Y HA 0.439 5.006 4.550 0.028 0.000 0.254 59 Y C -0.349 174.988 175.900 -0.938 0.000 1.177 59 Y CA -0.555 57.185 58.100 -0.599 0.000 1.216 59 Y CB 0.374 38.437 38.460 -0.661 0.000 1.172 59 Y HN 0.505 nan 8.280 nan 0.000 0.529 60 Y N -3.222 116.884 120.300 -0.322 0.000 2.753 60 Y HA 0.249 4.816 4.550 0.029 0.000 0.324 60 Y C 0.492 176.009 175.900 -0.637 0.000 1.147 60 Y CA -1.857 55.813 58.100 -0.718 0.000 1.173 60 Y CB 0.198 38.375 38.460 -0.471 0.000 1.361 60 Y HN -0.101 nan 8.280 nan 0.000 0.545 61 Y N -1.014 119.387 120.300 0.167 0.000 2.571 61 Y HA 0.110 4.677 4.550 0.028 0.000 0.294 61 Y C 1.100 177.026 175.900 0.044 0.000 1.141 61 Y CA 0.629 58.771 58.100 0.069 0.000 1.308 61 Y CB 0.057 38.554 38.460 0.063 0.000 1.002 61 Y HN 0.280 nan 8.280 nan 0.000 0.551 62 S N -0.832 114.930 115.700 0.104 0.000 2.588 62 S HA 0.366 4.854 4.470 0.029 0.000 0.275 62 S C 0.659 175.266 174.600 0.013 0.000 1.130 62 S CA -0.283 57.948 58.200 0.052 0.000 0.855 62 S CB 1.201 64.439 63.200 0.062 0.000 1.116 62 S HN 0.144 nan 8.310 nan 0.000 0.472 63 S N 0.813 116.505 115.700 -0.014 0.000 2.575 63 S HA 0.110 4.597 4.470 0.029 0.000 0.215 63 S C 0.726 175.307 174.600 -0.031 0.000 0.966 63 S CA -0.087 58.094 58.200 -0.031 0.000 0.911 63 S CB -0.409 62.761 63.200 -0.051 0.000 0.780 63 S HN 0.911 nan 8.310 nan 0.000 0.514 64 R N 1.212 121.698 120.500 -0.023 0.000 2.537 64 R HA 0.292 4.649 4.340 0.029 0.000 0.280 64 R C -0.597 175.668 176.300 -0.058 0.000 1.058 64 R CA -0.182 55.898 56.100 -0.032 0.000 1.057 64 R CB -0.869 29.420 30.300 -0.018 0.000 0.973 64 R HN 0.349 nan 8.270 nan 0.000 0.438 65 D N 1.666 122.019 120.400 -0.079 0.000 2.383 65 D HA 0.202 4.859 4.640 0.029 0.000 0.245 65 D C 1.124 177.349 176.300 -0.125 0.000 1.263 65 D CA 0.217 54.143 54.000 -0.123 0.000 0.936 65 D CB 0.427 41.133 40.800 -0.156 0.000 1.053 65 D HN 0.802 nan 8.370 nan 0.000 0.507 66 G N 3.528 112.263 108.800 -0.108 0.000 3.233 66 G HA2 -0.140 3.838 3.960 0.029 0.000 0.227 66 G HA3 -0.140 3.838 3.960 0.029 0.000 0.227 66 G C 1.091 175.935 174.900 -0.094 0.000 1.175 66 G CA -0.275 44.775 45.100 -0.083 0.000 0.781 66 G HN 0.481 nan 8.290 nan 0.000 0.542 67 N N -0.053 118.554 118.700 -0.154 0.000 2.684 67 N HA 0.150 4.907 4.740 0.029 0.000 0.220 67 N C 1.736 177.021 175.510 -0.374 0.000 1.037 67 N CA 1.574 54.541 53.050 -0.138 0.000 0.975 67 N CB 0.561 39.003 38.487 -0.075 0.000 1.426 67 N HN 0.293 nan 8.380 nan 0.000 0.450 68 G N 0.174 108.581 108.800 -0.654 0.000 2.391 68 G HA2 -0.279 3.698 3.960 0.029 0.000 0.204 68 G HA3 -0.279 3.698 3.960 0.029 0.000 0.204 68 G C 0.911 175.181 174.900 -1.051 0.000 1.012 68 G CA 0.794 44.998 45.100 -1.493 0.000 0.651 68 G HN 0.661 nan 8.290 nan 0.000 0.494 69 H N 0.777 119.529 119.070 -0.530 0.000 2.389 69 H HA 0.238 4.811 4.556 0.028 0.000 0.299 69 H C 2.486 177.786 175.328 -0.046 0.000 1.081 69 H CA 2.346 58.319 56.048 -0.126 0.000 1.345 69 H CB -0.653 29.127 29.762 0.029 0.000 1.393 69 H HN 0.510 nan 8.280 nan 0.000 0.520 70 G N -0.278 108.210 108.800 -0.520 0.000 2.418 70 G HA2 -0.269 3.708 3.960 0.029 0.000 0.217 70 G HA3 -0.269 3.708 3.960 0.029 0.000 0.217 70 G C 1.709 176.517 174.900 -0.153 0.000 1.158 70 G CA 1.196 46.085 45.100 -0.351 0.000 0.771 70 G HN 0.513 nan 8.290 nan 0.000 0.545 71 T N -0.339 114.128 114.554 -0.145 0.000 2.788 71 T HA -0.111 4.256 4.350 0.029 0.000 0.268 71 T C 2.011 176.776 174.700 0.108 0.000 1.044 71 T CA 1.213 63.314 62.100 0.002 0.000 1.139 71 T CB -0.356 68.486 68.868 -0.043 0.000 0.867 71 T HN 0.393 nan 8.240 nan 0.000 0.454 72 H N 0.278 119.357 119.070 0.015 0.000 2.293 72 H HA -0.088 4.484 4.556 0.026 0.000 0.300 72 H C 2.413 177.784 175.328 0.072 0.000 1.082 72 H CA 1.666 57.790 56.048 0.126 0.000 1.308 72 H CB -0.478 29.478 29.762 0.323 0.000 1.375 72 H HN 0.348 nan 8.280 nan 0.000 0.495 73 C N 0.973 120.394 119.300 0.202 0.000 2.413 73 C HA -0.108 4.369 4.460 0.029 0.000 0.276 73 C C 3.239 178.240 174.990 0.019 0.000 1.236 73 C CA 1.068 60.151 59.018 0.109 0.000 1.735 73 C CB -1.291 26.503 27.740 0.091 0.000 2.031 73 C HN 0.699 nan 8.230 nan 0.000 0.474 74 A N 0.798 123.628 122.820 0.016 0.000 1.940 74 A HA 0.022 4.359 4.320 0.029 0.000 0.219 74 A C 2.400 180.075 177.584 0.152 0.000 1.176 74 A CA 2.142 54.179 52.037 0.001 0.000 0.631 74 A CB -1.232 17.678 19.000 -0.150 0.000 0.814 74 A HN 0.579 nan 8.150 nan 0.000 0.446 75 G N -1.218 107.696 108.800 0.190 0.000 2.418 75 G HA2 -0.161 3.816 3.960 0.029 0.000 0.217 75 G HA3 -0.161 3.816 3.960 0.029 0.000 0.217 75 G C 1.543 176.398 174.900 -0.074 0.000 1.158 75 G CA 1.628 46.760 45.100 0.053 0.000 0.771 75 G HN 0.441 nan 8.290 nan 0.000 0.545 76 T N 0.661 115.118 114.554 -0.163 0.000 2.904 76 T HA -0.042 4.326 4.350 0.029 0.000 0.267 76 T C 2.562 177.106 174.700 -0.260 0.000 1.059 76 T CA 0.975 62.901 62.100 -0.291 0.000 1.137 76 T CB -0.079 68.562 68.868 -0.379 0.000 0.879 76 T HN 0.079 nan 8.240 nan 0.000 0.467 77 V N 0.736 120.565 119.914 -0.142 0.000 2.261 77 V HA 0.036 4.173 4.120 0.029 0.000 0.246 77 V C 2.316 178.354 176.094 -0.094 0.000 1.047 77 V CA 2.025 64.260 62.300 -0.108 0.000 1.015 77 V CB -0.612 31.169 31.823 -0.070 0.000 0.642 77 V HN 0.607 nan 8.190 nan 0.000 0.446 78 G N -0.774 108.003 108.800 -0.039 0.000 4.399 78 G HA2 0.171 4.148 3.960 0.029 0.000 0.268 78 G HA3 0.171 4.148 3.960 0.029 0.000 0.268 78 G C 0.289 175.216 174.900 0.045 0.000 1.038 78 G CA 0.603 45.693 45.100 -0.017 0.000 0.811 78 G HN 0.539 nan 8.290 nan 0.000 0.408 79 S N -0.323 115.399 115.700 0.036 0.000 2.584 79 S HA 0.276 4.763 4.470 0.029 0.000 0.270 79 S C 1.440 175.957 174.600 -0.138 0.000 1.346 79 S CA -0.208 57.943 58.200 -0.082 0.000 1.018 79 S CB 2.058 65.106 63.200 -0.252 0.000 0.899 79 S HN 0.289 nan 8.310 nan 0.000 0.542 80 R N 0.663 121.067 120.500 -0.160 0.000 2.091 80 R HA -0.109 4.248 4.340 0.029 0.000 0.238 80 R C 1.641 177.797 176.300 -0.240 0.000 1.136 80 R CA 2.105 58.112 56.100 -0.155 0.000 0.959 80 R CB -0.924 29.306 30.300 -0.116 0.000 0.856 80 R HN 0.852 nan 8.270 nan 0.000 0.437 81 T N -0.924 113.380 114.554 -0.416 0.000 2.983 81 T HA 0.011 4.378 4.350 0.029 0.000 0.250 81 T C 0.753 175.017 174.700 -0.726 0.000 1.037 81 T CA 0.789 62.489 62.100 -0.668 0.000 1.142 81 T CB -0.028 68.187 68.868 -1.088 0.000 0.876 81 T HN 0.294 nan 8.240 nan 0.000 0.455 82 Y N 1.234 121.416 120.300 -0.196 0.000 2.458 82 Y HA 0.517 5.081 4.550 0.023 0.000 0.256 82 Y C 1.410 177.136 175.900 -0.290 0.000 1.159 82 Y CA -1.204 56.752 58.100 -0.240 0.000 1.261 82 Y CB 0.043 38.342 38.460 -0.268 0.000 1.119 82 Y HN 0.122 nan 8.280 nan 0.000 0.524 83 G N -0.492 108.196 108.800 -0.188 0.000 2.410 83 G HA2 0.409 4.386 3.960 0.029 0.000 0.330 83 G HA3 0.409 4.386 3.960 0.029 0.000 0.330 83 G C 0.563 175.303 174.900 -0.267 0.000 1.142 83 G CA -0.398 44.577 45.100 -0.209 0.000 0.902 83 G HN 0.009 nan 8.290 nan 0.000 0.491 84 V N 1.390 121.136 119.914 -0.279 0.000 2.323 84 V HA 0.073 4.210 4.120 0.029 0.000 0.244 84 V C 1.912 177.923 176.094 -0.139 0.000 1.041 84 V CA 2.027 64.177 62.300 -0.250 0.000 1.025 84 V CB -0.399 31.299 31.823 -0.208 0.000 0.656 84 V HN 0.820 nan 8.190 nan 0.000 0.451 85 A N -0.275 122.485 122.820 -0.100 0.000 2.654 85 A HA 0.412 4.749 4.320 0.029 0.000 0.345 85 A C 0.844 178.390 177.584 -0.063 0.000 1.368 85 A CA -0.446 51.572 52.037 -0.030 0.000 0.895 85 A CB 0.152 19.167 19.000 0.024 0.000 1.143 85 A HN 0.394 nan 8.150 nan 0.000 0.490 86 K N 0.347 120.683 120.400 -0.106 0.000 2.486 86 K HA -0.008 4.329 4.320 0.029 0.000 0.194 86 K C 0.406 176.984 176.600 -0.038 0.000 1.033 86 K CA 0.858 57.087 56.287 -0.096 0.000 1.004 86 K CB 0.164 32.574 32.500 -0.150 0.000 0.798 86 K HN 0.401 nan 8.250 nan 0.000 0.495 87 K N -0.204 120.184 120.400 -0.020 0.000 2.469 87 K HA 0.086 4.423 4.320 0.029 0.000 0.204 87 K C -0.004 176.572 176.600 -0.040 0.000 1.047 87 K CA -0.034 56.244 56.287 -0.015 0.000 1.072 87 K CB 1.364 33.867 32.500 0.006 0.000 0.863 87 K HN -0.100 nan 8.250 nan 0.000 0.530 88 T N 1.027 115.547 114.554 -0.057 0.000 2.813 88 T HA 0.096 4.463 4.350 0.029 0.000 0.297 88 T C -0.258 174.339 174.700 -0.171 0.000 1.036 88 T CA -0.212 61.826 62.100 -0.103 0.000 1.044 88 T CB 0.481 69.287 68.868 -0.102 0.000 0.993 88 T HN -0.004 nan 8.240 nan 0.000 0.535 89 Q N 2.584 122.219 119.800 -0.274 0.000 2.256 89 Q HA 0.417 4.774 4.340 0.029 0.000 0.254 89 Q C -0.685 174.882 176.000 -0.722 0.000 0.916 89 Q CA -0.231 55.296 55.803 -0.461 0.000 0.932 89 Q CB 1.507 29.938 28.738 -0.511 0.000 1.207 89 Q HN 0.552 nan 8.270 nan 0.000 0.426 90 L N 3.318 124.137 121.223 -0.674 0.000 2.313 90 L HA 0.493 4.850 4.340 0.029 0.000 0.283 90 L C -0.835 175.649 176.870 -0.644 0.000 1.013 90 L CA -0.565 53.903 54.840 -0.621 0.000 0.816 90 L CB 0.710 42.499 42.059 -0.451 0.000 1.236 90 L HN 0.387 nan 8.230 nan 0.000 0.419 91 F N 0.979 120.729 119.950 -0.334 0.000 2.477 91 F HA 0.560 5.105 4.527 0.030 0.000 0.335 91 F C 0.776 176.485 175.800 -0.151 0.000 1.130 91 F CA -1.226 56.583 58.000 -0.318 0.000 0.948 91 F CB 1.777 40.382 39.000 -0.659 0.000 1.154 91 F HN 0.368 nan 8.300 nan 0.000 0.439 92 G N 2.020 110.871 108.800 0.084 0.000 2.338 92 G HA2 0.539 4.516 3.960 0.029 0.000 0.298 92 G HA3 0.539 4.516 3.960 0.029 0.000 0.298 92 G C -1.343 173.619 174.900 0.104 0.000 1.140 92 G CA -0.530 44.597 45.100 0.046 0.000 0.860 92 G HN 0.448 nan 8.290 nan 0.000 0.470 93 V N 2.855 122.844 119.914 0.126 0.000 2.349 93 V HA 0.299 4.436 4.120 0.029 0.000 0.284 93 V C 0.232 176.381 176.094 0.092 0.000 1.014 93 V CA -0.979 61.386 62.300 0.109 0.000 0.826 93 V CB 1.480 33.438 31.823 0.226 0.000 1.009 93 V HN 0.795 nan 8.190 nan 0.000 0.431 94 K N 3.866 124.306 120.400 0.067 0.000 2.150 94 K HA 0.267 4.604 4.320 0.029 0.000 0.261 94 K C 0.845 177.642 176.600 0.328 0.000 1.127 94 K CA -0.172 56.192 56.287 0.128 0.000 0.989 94 K CB 0.819 33.371 32.500 0.086 0.000 1.475 94 K HN 0.688 nan 8.250 nan 0.000 0.391 95 V N 2.129 122.207 119.914 0.274 0.000 3.506 95 V HA 0.226 4.363 4.120 0.029 0.000 0.263 95 V C 0.314 176.614 176.094 0.343 0.000 1.203 95 V CA -0.013 62.456 62.300 0.282 0.000 1.133 95 V CB -0.374 31.503 31.823 0.089 0.000 0.802 95 V HN 0.407 nan 8.190 nan 0.000 0.459 96 L N 2.478 123.816 121.223 0.192 0.000 2.329 96 L HA 0.563 4.920 4.340 0.029 0.000 0.279 96 L C -0.061 176.620 176.870 -0.316 0.000 1.014 96 L CA -0.853 54.002 54.840 0.024 0.000 0.814 96 L CB 1.590 43.672 42.059 0.037 0.000 1.257 96 L HN 0.296 nan 8.230 nan 0.000 0.424 97 D N -0.016 120.060 120.400 -0.540 0.000 2.380 97 D HA -0.023 4.634 4.640 0.029 0.000 0.254 97 D C 0.318 176.426 176.300 -0.320 0.000 1.288 97 D CA -0.372 53.178 54.000 -0.750 0.000 1.008 97 D CB 0.616 41.066 40.800 -0.585 0.000 1.099 97 D HN 0.371 nan 8.370 nan 0.000 0.537 98 D N -1.493 118.766 120.400 -0.235 0.000 2.371 98 D HA -0.060 4.598 4.640 0.029 0.000 0.221 98 D C 0.557 176.821 176.300 -0.060 0.000 0.986 98 D CA 0.572 54.499 54.000 -0.120 0.000 0.899 98 D CB -0.463 40.288 40.800 -0.082 0.000 0.902 98 D HN 0.452 nan 8.370 nan 0.000 0.530 99 N N -0.547 118.118 118.700 -0.060 0.000 2.336 99 N HA 0.153 4.910 4.740 0.029 0.000 0.189 99 N C 1.100 176.606 175.510 -0.008 0.000 1.113 99 N CA 0.343 53.380 53.050 -0.022 0.000 0.858 99 N CB 0.843 39.319 38.487 -0.019 0.000 0.970 99 N HN 0.073 nan 8.380 nan 0.000 0.471 100 G N 0.179 108.975 108.800 -0.006 0.000 2.143 100 G HA2 -0.262 3.715 3.960 0.029 0.000 0.249 100 G HA3 -0.262 3.715 3.960 0.029 0.000 0.249 100 G C -0.129 174.788 174.900 0.028 0.000 0.981 100 G CA 0.043 45.175 45.100 0.053 0.000 0.665 100 G HN 0.302 nan 8.290 nan 0.000 0.528 101 S N -0.647 115.048 115.700 -0.009 0.000 2.593 101 S HA 0.864 5.352 4.470 0.029 0.000 0.297 101 S C 0.350 174.966 174.600 0.026 0.000 1.112 101 S CA 0.033 58.232 58.200 -0.000 0.000 1.043 101 S CB 2.123 65.318 63.200 -0.009 0.000 1.054 101 S HN 1.619 nan 8.310 nan 0.000 0.516 102 G N 1.246 110.070 108.800 0.040 0.000 2.766 102 G HA2 0.509 4.486 3.960 0.029 0.000 0.297 102 G HA3 0.509 4.486 3.960 0.029 0.000 0.297 102 G C -1.856 173.058 174.900 0.023 0.000 1.431 102 G CA -0.931 44.225 45.100 0.093 0.000 1.042 102 G HN 0.508 nan 8.290 nan 0.000 0.542 103 Q N 1.046 120.863 119.800 0.027 0.000 2.352 103 Q HA 0.257 4.614 4.340 0.029 0.000 0.260 103 Q C 0.537 176.564 176.000 0.045 0.000 0.976 103 Q CA -0.578 55.215 55.803 -0.016 0.000 0.881 103 Q CB 0.988 29.721 28.738 -0.008 0.000 1.235 103 Q HN 0.559 nan 8.270 nan 0.000 0.419 104 Y N 0.765 121.043 120.300 -0.037 0.000 2.193 104 Y HA -0.257 4.310 4.550 0.028 0.000 0.285 104 Y C 2.393 178.242 175.900 -0.086 0.000 1.166 104 Y CA 1.465 59.532 58.100 -0.055 0.000 1.181 104 Y CB -0.525 37.906 38.460 -0.049 0.000 0.976 104 Y HN 0.756 nan 8.280 nan 0.000 0.520 105 S N -1.123 114.621 115.700 0.072 0.000 2.382 105 S HA -0.165 4.322 4.470 0.029 0.000 0.228 105 S C 2.121 176.642 174.600 -0.133 0.000 1.027 105 S CA 1.794 59.976 58.200 -0.030 0.000 0.991 105 S CB -0.289 62.892 63.200 -0.032 0.000 0.823 105 S HN 0.530 nan 8.310 nan 0.000 0.469 106 T N 2.054 116.501 114.554 -0.179 0.000 2.812 106 T HA 0.102 4.469 4.350 0.029 0.000 0.264 106 T C 1.686 176.141 174.700 -0.408 0.000 1.042 106 T CA 1.213 63.062 62.100 -0.418 0.000 1.140 106 T CB -0.269 68.369 68.868 -0.382 0.000 0.870 106 T HN 0.371 nan 8.240 nan 0.000 0.445 107 I N 0.676 121.157 120.570 -0.148 0.000 2.208 107 I HA -0.156 4.031 4.170 0.029 0.000 0.245 107 I C 2.190 178.251 176.117 -0.092 0.000 1.097 107 I CA 1.331 62.592 61.300 -0.066 0.000 1.363 107 I CB -0.395 37.651 38.000 0.076 0.000 1.051 107 I HN 0.218 nan 8.210 nan 0.000 0.413 108 I N 0.701 121.211 120.570 -0.099 0.000 2.179 108 I HA -0.301 3.886 4.170 0.029 0.000 0.242 108 I C 2.810 178.874 176.117 -0.089 0.000 1.088 108 I CA 1.405 62.648 61.300 -0.096 0.000 1.357 108 I CB -0.484 37.459 38.000 -0.096 0.000 1.051 108 I HN 0.188 nan 8.210 nan 0.000 0.409 109 A N 0.874 123.605 122.820 -0.149 0.000 1.908 109 A HA -0.180 4.157 4.320 0.029 0.000 0.218 109 A C 2.432 180.028 177.584 0.019 0.000 1.181 109 A CA 2.054 54.027 52.037 -0.105 0.000 0.627 109 A CB -1.510 17.348 19.000 -0.236 0.000 0.818 109 A HN 0.485 nan 8.150 nan 0.000 0.445 110 G N -0.857 107.890 108.800 -0.089 0.000 2.418 110 G HA2 -0.219 3.758 3.960 0.029 0.000 0.217 110 G HA3 -0.219 3.758 3.960 0.029 0.000 0.217 110 G C 1.648 176.646 174.900 0.164 0.000 1.158 110 G CA 1.182 46.369 45.100 0.145 0.000 0.771 110 G HN 0.474 nan 8.290 nan 0.000 0.545 111 M N 0.478 120.109 119.600 0.051 0.000 2.099 111 M HA -0.035 4.462 4.480 0.029 0.000 0.262 111 M C 2.111 178.410 176.300 -0.001 0.000 1.067 111 M CA 1.368 56.675 55.300 0.011 0.000 1.124 111 M CB -0.345 32.240 32.600 -0.025 0.000 1.353 111 M HN 0.067 nan 8.290 nan 0.000 0.410 112 D N 0.089 120.499 120.400 0.016 0.000 2.178 112 D HA -0.152 4.505 4.640 0.029 0.000 0.201 112 D C 1.666 177.977 176.300 0.019 0.000 0.980 112 D CA 1.109 55.111 54.000 0.004 0.000 0.842 112 D CB -0.345 40.459 40.800 0.008 0.000 0.948 112 D HN 0.295 nan 8.370 nan 0.000 0.472 113 F N 1.541 121.474 119.950 -0.028 0.000 2.095 113 F HA -0.247 4.297 4.527 0.028 0.000 0.298 113 F C 2.191 177.922 175.800 -0.116 0.000 1.104 113 F CA 1.198 59.181 58.000 -0.027 0.000 1.232 113 F CB -0.261 38.772 39.000 0.054 0.000 0.987 113 F HN -0.222 nan 8.300 nan 0.000 0.475 114 V N 0.819 120.615 119.914 -0.197 0.000 2.343 114 V HA -0.319 3.818 4.120 0.029 0.000 0.247 114 V C 2.785 178.572 176.094 -0.511 0.000 1.051 114 V CA 1.761 63.717 62.300 -0.574 0.000 1.036 114 V CB -1.626 29.847 31.823 -0.584 0.000 0.654 114 V HN 0.535 nan 8.190 nan 0.000 0.451 115 A N -0.795 121.847 122.820 -0.297 0.000 1.940 115 A HA -0.254 4.083 4.320 0.029 0.000 0.219 115 A C 2.553 180.008 177.584 -0.216 0.000 1.176 115 A CA 2.426 54.337 52.037 -0.210 0.000 0.631 115 A CB -0.654 18.268 19.000 -0.130 0.000 0.814 115 A HN 0.496 nan 8.150 nan 0.000 0.446 116 S N -0.825 114.716 115.700 -0.264 0.000 2.362 116 S HA -0.142 4.345 4.470 0.029 0.000 0.221 116 S C 1.800 176.203 174.600 -0.328 0.000 1.032 116 S CA 1.409 59.458 58.200 -0.253 0.000 0.973 116 S CB -0.402 62.663 63.200 -0.225 0.000 0.849 116 S HN 0.621 nan 8.310 nan 0.000 0.465 117 D N 1.294 121.355 120.400 -0.565 0.000 2.218 117 D HA -0.158 4.499 4.640 0.029 0.000 0.204 117 D C 1.992 178.145 176.300 -0.246 0.000 0.976 117 D CA 1.410 55.070 54.000 -0.566 0.000 0.853 117 D CB -0.151 40.033 40.800 -1.027 0.000 0.939 117 D HN 0.683 nan 8.370 nan 0.000 0.481 118 K N -0.173 120.128 120.400 -0.165 0.000 2.211 118 K HA -0.155 4.183 4.320 0.029 0.000 0.204 118 K C 1.351 177.935 176.600 -0.025 0.000 1.047 118 K CA 1.556 57.855 56.287 0.020 0.000 0.935 118 K CB -0.445 32.081 32.500 0.044 0.000 0.728 118 K HN 0.168 nan 8.250 nan 0.000 0.452 119 N N 0.557 119.208 118.700 -0.082 0.000 2.550 119 N HA -0.026 4.732 4.740 0.029 0.000 0.186 119 N C 0.567 176.036 175.510 -0.068 0.000 1.110 119 N CA 0.419 53.430 53.050 -0.066 0.000 0.912 119 N CB 0.082 38.524 38.487 -0.074 0.000 0.968 119 N HN 0.263 nan 8.380 nan 0.000 0.448 120 N N 0.208 118.850 118.700 -0.096 0.000 2.203 120 N HA 0.105 4.862 4.740 0.029 0.000 0.207 120 N C -0.486 174.963 175.510 -0.101 0.000 1.130 120 N CA 0.246 53.237 53.050 -0.097 0.000 0.861 120 N CB 0.542 38.955 38.487 -0.123 0.000 1.005 120 N HN 0.104 nan 8.380 nan 0.000 0.507 121 R N 0.317 120.772 120.500 -0.075 0.000 2.854 121 R HA 0.347 4.705 4.340 0.029 0.000 0.271 121 R C -0.678 175.647 176.300 0.043 0.000 0.996 121 R CA -0.717 55.357 56.100 -0.042 0.000 0.961 121 R CB 0.516 30.766 30.300 -0.084 0.000 1.182 121 R HN -0.109 nan 8.270 nan 0.000 0.479 122 N N 0.043 118.795 118.700 0.086 0.000 2.527 122 N HA 0.243 5.000 4.740 0.029 0.000 0.236 122 N C -1.161 174.402 175.510 0.089 0.000 0.999 122 N CA -0.099 52.992 53.050 0.070 0.000 0.935 122 N CB 0.459 38.976 38.487 0.049 0.000 1.132 122 N HN 0.437 nan 8.380 nan 0.000 0.511 123 c N 4.839 123.482 118.600 0.073 0.000 3.471 123 c HA 0.274 4.861 4.570 0.029 0.000 0.191 123 c C -1.082 173.029 174.090 0.034 0.000 1.480 123 c CA -0.916 55.451 56.329 0.064 0.000 1.281 123 c CB 0.536 43.113 42.510 0.111 0.000 1.898 123 c HN 0.624 nan 8.230 nan 0.000 0.533 124 P HA -0.139 nan 4.420 nan 0.000 0.220 124 P C 1.243 178.541 177.300 -0.003 0.000 1.148 124 P CA 1.498 64.601 63.100 0.005 0.000 0.803 124 P CB 0.276 31.976 31.700 -0.000 0.000 0.782 125 K N -0.632 119.763 120.400 -0.008 0.000 2.400 125 K HA 0.299 4.636 4.320 0.029 0.000 0.194 125 K C 1.324 177.916 176.600 -0.013 0.000 1.033 125 K CA 0.596 56.870 56.287 -0.021 0.000 1.021 125 K CB 0.207 32.687 32.500 -0.034 0.000 0.808 125 K HN 0.283 nan 8.250 nan 0.000 0.505 126 G N -0.073 108.731 108.800 0.007 0.000 2.355 126 G HA2 -0.027 3.951 3.960 0.029 0.000 0.619 126 G HA3 -0.027 3.951 3.960 0.029 0.000 0.619 126 G C -1.600 173.329 174.900 0.048 0.000 1.337 126 G CA -0.933 44.179 45.100 0.021 0.000 0.993 126 G HN -0.121 nan 8.290 nan 0.000 0.599 127 V N -0.305 119.651 119.914 0.071 0.000 2.656 127 V HA 0.786 4.923 4.120 0.029 0.000 0.307 127 V C 0.113 176.277 176.094 0.117 0.000 1.051 127 V CA -0.761 61.617 62.300 0.130 0.000 0.893 127 V CB 1.649 33.580 31.823 0.180 0.000 0.999 127 V HN 1.024 nan 8.190 nan 0.000 0.426 128 V N 2.508 122.510 119.914 0.146 0.000 2.823 128 V HA 0.936 5.073 4.120 0.029 0.000 0.312 128 V C 0.006 176.212 176.094 0.187 0.000 1.072 128 V CA -0.618 61.755 62.300 0.122 0.000 0.937 128 V CB 2.074 33.945 31.823 0.080 0.000 1.013 128 V HN 1.055 nan 8.190 nan 0.000 0.430 129 A N 1.893 124.794 122.820 0.135 0.000 2.356 129 A HA 0.805 5.142 4.320 0.029 0.000 0.310 129 A C -0.464 177.180 177.584 0.100 0.000 1.075 129 A CA -0.498 51.627 52.037 0.147 0.000 0.746 129 A CB 1.823 20.875 19.000 0.087 0.000 1.221 129 A HN 0.720 nan 8.150 nan 0.000 0.443 130 S N 1.783 117.545 115.700 0.103 0.000 2.474 130 S HA 0.623 5.110 4.470 0.029 0.000 0.321 130 S C -0.951 173.696 174.600 0.079 0.000 1.080 130 S CA -0.375 57.871 58.200 0.077 0.000 1.106 130 S CB -0.076 63.160 63.200 0.060 0.000 0.984 130 S HN 0.554 nan 8.310 nan 0.000 0.464 131 L N 4.655 125.922 121.223 0.073 0.000 2.387 131 L HA 0.383 4.740 4.340 0.029 0.000 0.259 131 L C 0.118 177.041 176.870 0.087 0.000 1.050 131 L CA -0.202 54.684 54.840 0.076 0.000 0.922 131 L CB 1.424 43.519 42.059 0.060 0.000 1.280 131 L HN 0.517 nan 8.230 nan 0.000 0.449 132 S N 4.462 120.230 115.700 0.114 0.000 3.965 132 S HA 0.531 5.018 4.470 0.029 0.000 0.195 132 S C -0.289 174.419 174.600 0.179 0.000 1.449 132 S CA -0.409 57.880 58.200 0.149 0.000 0.965 132 S CB -0.584 62.736 63.200 0.200 0.000 1.459 132 S HN 0.403 nan 8.310 nan 0.000 0.476 133 L N -1.976 119.319 121.223 0.120 0.000 2.892 133 L HA 1.077 5.434 4.340 0.029 0.000 0.269 133 L C -0.347 176.585 176.870 0.103 0.000 1.058 133 L CA -0.788 54.121 54.840 0.115 0.000 0.923 133 L CB 0.711 42.853 42.059 0.138 0.000 1.518 133 L HN 0.244 nan 8.230 nan 0.000 0.402 134 G N -2.271 106.605 108.800 0.128 0.000 2.321 134 G HA2 0.677 4.655 3.960 0.029 0.000 0.298 134 G HA3 0.677 4.655 3.960 0.029 0.000 0.298 134 G C -1.021 174.011 174.900 0.221 0.000 1.385 134 G CA 0.301 45.511 45.100 0.183 0.000 0.856 134 G HN 1.593 nan 8.290 nan 0.000 0.584 135 G N -1.623 107.383 108.800 0.343 0.000 2.664 135 G HA2 0.803 4.780 3.960 0.029 0.000 0.303 135 G HA3 0.803 4.780 3.960 0.029 0.000 0.303 135 G C 0.357 175.509 174.900 0.419 0.000 1.243 135 G CA 0.507 45.796 45.100 0.315 0.000 0.826 135 G HN 1.748 nan 8.290 nan 0.000 0.498 136 G N -1.378 107.588 108.800 0.278 0.000 2.664 136 G HA2 0.395 4.372 3.960 0.029 0.000 0.242 136 G HA3 0.395 4.372 3.960 0.029 0.000 0.242 136 G C -0.219 174.786 174.900 0.175 0.000 1.225 136 G CA -0.091 45.089 45.100 0.134 0.000 0.849 136 G HN 0.799 nan 8.290 nan 0.000 0.581 137 Y N 0.679 120.955 120.300 -0.040 0.000 2.810 137 Y HA 0.281 4.848 4.550 0.028 0.000 0.332 137 Y C 0.651 176.557 175.900 0.010 0.000 1.243 137 Y CA 1.035 59.118 58.100 -0.027 0.000 1.537 137 Y CB 0.525 38.942 38.460 -0.072 0.000 1.265 137 Y HN 0.467 nan 8.280 nan 0.000 0.572 138 S N 3.888 119.094 115.700 -0.823 0.000 2.720 138 S HA 0.265 4.752 4.470 0.029 0.000 0.278 138 S C 0.501 174.614 174.600 -0.812 0.000 1.172 138 S CA -0.220 57.611 58.200 -0.613 0.000 1.019 138 S CB 0.630 63.543 63.200 -0.478 0.000 1.049 138 S HN 0.903 nan 8.310 nan 0.000 0.483 139 S N 3.864 119.241 115.700 -0.539 0.000 2.399 139 S HA -0.091 4.396 4.470 0.029 0.000 0.231 139 S C 1.737 176.200 174.600 -0.228 0.000 1.022 139 S CA 1.625 59.650 58.200 -0.292 0.000 0.983 139 S CB -0.612 62.574 63.200 -0.023 0.000 0.803 139 S HN 0.615 nan 8.310 nan 0.000 0.480 140 S N 1.335 116.906 115.700 -0.216 0.000 2.368 140 S HA 0.020 4.508 4.470 0.029 0.000 0.224 140 S C 1.957 176.414 174.600 -0.238 0.000 1.029 140 S CA 1.105 59.198 58.200 -0.180 0.000 0.988 140 S CB -0.536 62.582 63.200 -0.136 0.000 0.838 140 S HN 0.431 nan 8.310 nan 0.000 0.462 141 V N 2.874 122.560 119.914 -0.379 0.000 2.307 141 V HA -0.162 3.975 4.120 0.029 0.000 0.245 141 V C 2.105 178.027 176.094 -0.287 0.000 1.045 141 V CA 1.608 63.654 62.300 -0.423 0.000 1.024 141 V CB -0.860 30.503 31.823 -0.765 0.000 0.651 141 V HN 0.381 nan 8.190 nan 0.000 0.449 142 N N 0.043 118.564 118.700 -0.297 0.000 2.104 142 N HA -0.161 4.596 4.740 0.029 0.000 0.190 142 N C 2.132 177.569 175.510 -0.123 0.000 1.024 142 N CA 1.810 54.747 53.050 -0.189 0.000 0.853 142 N CB -0.591 37.785 38.487 -0.185 0.000 1.008 142 N HN 0.421 nan 8.380 nan 0.000 0.424 143 S N 0.007 115.633 115.700 -0.124 0.000 2.382 143 S HA -0.018 4.469 4.470 0.029 0.000 0.228 143 S C 1.931 176.485 174.600 -0.076 0.000 1.027 143 S CA 1.211 59.362 58.200 -0.081 0.000 0.991 143 S CB -0.306 62.850 63.200 -0.073 0.000 0.823 143 S HN 0.394 nan 8.310 nan 0.000 0.469 144 A N 1.389 124.151 122.820 -0.096 0.000 1.902 144 A HA 0.158 4.496 4.320 0.029 0.000 0.217 144 A C 2.480 180.023 177.584 -0.068 0.000 1.181 144 A CA 1.917 53.906 52.037 -0.081 0.000 0.623 144 A CB -1.424 17.518 19.000 -0.096 0.000 0.818 144 A HN 0.763 nan 8.150 nan 0.000 0.443 145 A N -0.176 122.600 122.820 -0.074 0.000 1.902 145 A HA 0.148 4.485 4.320 0.029 0.000 0.217 145 A C 2.506 180.067 177.584 -0.038 0.000 1.181 145 A CA 2.140 54.147 52.037 -0.051 0.000 0.623 145 A CB -1.018 17.952 19.000 -0.051 0.000 0.818 145 A HN 1.082 nan 8.150 nan 0.000 0.443 146 A N -0.258 122.538 122.820 -0.040 0.000 1.902 146 A HA -0.167 4.170 4.320 0.029 0.000 0.217 146 A C 2.254 179.822 177.584 -0.028 0.000 1.181 146 A CA 1.518 53.539 52.037 -0.027 0.000 0.623 146 A CB -0.463 18.522 19.000 -0.024 0.000 0.818 146 A HN 0.555 nan 8.150 nan 0.000 0.443 147 R N -1.244 119.234 120.500 -0.036 0.000 2.073 147 R HA -0.110 4.247 4.340 0.029 0.000 0.234 147 R C 2.129 178.405 176.300 -0.040 0.000 1.134 147 R CA 1.408 57.486 56.100 -0.036 0.000 0.952 147 R CB -0.620 29.655 30.300 -0.041 0.000 0.850 147 R HN 0.483 nan 8.270 nan 0.000 0.433 148 L N 1.470 122.666 121.223 -0.045 0.000 2.012 148 L HA -0.236 4.121 4.340 0.029 0.000 0.210 148 L C 2.423 179.270 176.870 -0.039 0.000 1.073 148 L CA 1.916 56.724 54.840 -0.054 0.000 0.748 148 L CB -0.681 41.345 42.059 -0.055 0.000 0.891 148 L HN 0.081 nan 8.230 nan 0.000 0.431 149 Q N -0.304 119.481 119.800 -0.025 0.000 2.061 149 Q HA -0.210 4.148 4.340 0.029 0.000 0.204 149 Q C 2.411 178.404 176.000 -0.012 0.000 0.984 149 Q CA 2.608 58.404 55.803 -0.011 0.000 0.846 149 Q CB -0.563 28.173 28.738 -0.003 0.000 0.902 149 Q HN 0.738 nan 8.270 nan 0.000 0.421 150 S N -0.620 115.070 115.700 -0.016 0.000 2.400 150 S HA -0.185 4.302 4.470 0.029 0.000 0.232 150 S C 1.972 176.561 174.600 -0.019 0.000 1.025 150 S CA 1.415 59.606 58.200 -0.014 0.000 0.993 150 S CB -0.890 62.301 63.200 -0.015 0.000 0.808 150 S HN 0.531 nan 8.310 nan 0.000 0.478 151 S N 0.741 116.424 115.700 -0.028 0.000 2.555 151 S HA 0.338 4.825 4.470 0.029 0.000 0.230 151 S C 1.452 176.035 174.600 -0.028 0.000 0.978 151 S CA 0.648 58.827 58.200 -0.035 0.000 0.934 151 S CB -0.785 62.382 63.200 -0.055 0.000 0.766 151 S HN 1.742 nan 8.310 nan 0.000 0.533 152 G N -0.378 108.411 108.800 -0.018 0.000 2.181 152 G HA2 -0.105 3.872 3.960 0.029 0.000 0.152 152 G HA3 -0.105 3.872 3.960 0.029 0.000 0.152 152 G C -0.333 174.568 174.900 0.002 0.000 1.026 152 G CA -0.250 44.846 45.100 -0.007 0.000 0.699 152 G HN 0.694 nan 8.290 nan 0.000 0.497 153 V N 1.898 121.812 119.914 -0.001 0.000 2.495 153 V HA 0.653 4.790 4.120 0.029 0.000 0.298 153 V C 0.696 176.803 176.094 0.023 0.000 1.031 153 V CA -1.017 61.291 62.300 0.014 0.000 0.871 153 V CB 1.823 33.639 31.823 -0.012 0.000 0.988 153 V HN 0.429 nan 8.190 nan 0.000 0.432 154 M N 5.914 125.538 119.600 0.040 0.000 2.350 154 M HA 0.275 4.772 4.480 0.029 0.000 0.338 154 M C -0.948 175.380 176.300 0.047 0.000 1.559 154 M CA 0.276 55.601 55.300 0.043 0.000 1.217 154 M CB 0.567 33.197 32.600 0.051 0.000 1.808 154 M HN 0.442 nan 8.290 nan 0.000 0.458 155 V N 5.918 125.853 119.914 0.036 0.000 2.364 155 V HA 0.580 4.717 4.120 0.029 0.000 0.272 155 V C 0.304 176.422 176.094 0.039 0.000 1.036 155 V CA -0.779 61.541 62.300 0.034 0.000 0.880 155 V CB 0.793 32.626 31.823 0.017 0.000 0.991 155 V HN 0.902 nan 8.190 nan 0.000 0.460 156 A N 5.478 128.326 122.820 0.047 0.000 2.303 156 A HA 0.874 5.211 4.320 0.029 0.000 0.320 156 A C -0.464 177.147 177.584 0.045 0.000 1.192 156 A CA -0.529 51.536 52.037 0.047 0.000 0.821 156 A CB 1.511 20.544 19.000 0.056 0.000 1.188 156 A HN 1.318 nan 8.150 nan 0.000 0.492 157 V N 0.032 119.967 119.914 0.035 0.000 2.823 157 V HA 0.910 5.047 4.120 0.029 0.000 0.312 157 V C 0.256 176.367 176.094 0.029 0.000 1.072 157 V CA -0.529 61.792 62.300 0.036 0.000 0.937 157 V CB 1.195 33.035 31.823 0.028 0.000 1.013 157 V HN 1.713 nan 8.190 nan 0.000 0.430 158 A N 2.988 125.832 122.820 0.039 0.000 2.477 158 A HA 0.687 5.024 4.320 0.029 0.000 0.246 158 A C 1.480 179.065 177.584 0.003 0.000 1.078 158 A CA 0.269 52.324 52.037 0.029 0.000 0.770 158 A CB 0.650 19.676 19.000 0.044 0.000 1.011 158 A HN 2.146 nan 8.150 nan 0.000 0.494 159 A N 2.161 124.965 122.820 -0.026 0.000 2.014 159 A HA 0.455 4.792 4.320 0.029 0.000 0.218 159 A C 1.477 179.008 177.584 -0.088 0.000 1.163 159 A CA 1.578 53.582 52.037 -0.054 0.000 0.652 159 A CB -0.846 18.093 19.000 -0.102 0.000 0.808 159 A HN 2.842 nan 8.150 nan 0.000 0.449 160 G N -1.575 107.178 108.800 -0.078 0.000 2.539 160 G HA2 0.014 3.991 3.960 0.029 0.000 0.686 160 G HA3 0.014 3.991 3.960 0.029 0.000 0.686 160 G C -0.781 174.069 174.900 -0.084 0.000 1.258 160 G CA -0.241 44.759 45.100 -0.167 0.000 0.846 160 G HN 0.230 nan 8.290 nan 0.000 0.647 161 N N 0.907 119.555 118.700 -0.087 0.000 2.458 161 N HA 0.165 4.923 4.740 0.029 0.000 0.274 161 N C 0.788 176.319 175.510 0.036 0.000 1.242 161 N CA -0.364 52.728 53.050 0.070 0.000 0.904 161 N CB 0.318 38.768 38.487 -0.062 0.000 1.206 161 N HN 0.529 nan 8.380 nan 0.000 0.510 162 N N 0.749 119.408 118.700 -0.068 0.000 2.236 162 N HA -0.002 4.755 4.740 0.029 0.000 0.196 162 N C -0.034 175.504 175.510 0.046 0.000 1.114 162 N CA -0.046 52.978 53.050 -0.043 0.000 0.859 162 N CB 0.345 38.739 38.487 -0.155 0.000 0.982 162 N HN 0.367 nan 8.380 nan 0.000 0.493 163 N N 0.680 119.434 118.700 0.090 0.000 2.714 163 N HA -0.235 4.522 4.740 0.029 0.000 0.252 163 N C -0.846 174.775 175.510 0.185 0.000 1.014 163 N CA 0.204 53.365 53.050 0.185 0.000 0.735 163 N CB -0.529 38.073 38.487 0.192 0.000 0.924 163 N HN 0.334 nan 8.380 nan 0.000 0.540 164 A N 0.127 122.865 122.820 -0.138 0.000 2.564 164 A HA 0.408 4.745 4.320 0.029 0.000 0.288 164 A C -0.971 176.118 177.584 -0.825 0.000 1.164 164 A CA -0.634 51.230 52.037 -0.288 0.000 0.712 164 A CB 1.246 20.269 19.000 0.038 0.000 1.303 164 A HN 0.310 nan 8.150 nan 0.000 0.418 165 D N 0.985 121.075 120.400 -0.515 0.000 2.401 165 D HA 0.332 4.989 4.640 0.029 0.000 0.254 165 D C 1.231 177.509 176.300 -0.037 0.000 1.192 165 D CA 0.743 54.542 54.000 -0.335 0.000 0.885 165 D CB 1.433 42.212 40.800 -0.035 0.000 1.147 165 D HN 0.576 nan 8.370 nan 0.000 0.478 166 A N 4.700 127.500 122.820 -0.034 0.000 2.216 166 A HA -0.168 4.169 4.320 0.029 0.000 0.214 166 A C 1.970 179.673 177.584 0.198 0.000 1.160 166 A CA 0.928 53.054 52.037 0.149 0.000 0.725 166 A CB -0.300 18.723 19.000 0.037 0.000 0.784 166 A HN 0.754 nan 8.150 nan 0.000 0.472 167 R N -0.071 120.492 120.500 0.105 0.000 2.200 167 R HA -0.105 4.252 4.340 0.029 0.000 0.234 167 R C 0.807 177.137 176.300 0.050 0.000 1.127 167 R CA 2.032 58.175 56.100 0.070 0.000 0.989 167 R CB -0.790 29.521 30.300 0.018 0.000 0.869 167 R HN 0.539 nan 8.270 nan 0.000 0.459 168 N N -0.998 117.695 118.700 -0.011 0.000 2.268 168 N HA 0.109 4.866 4.740 0.029 0.000 0.204 168 N C -1.159 174.059 175.510 -0.486 0.000 1.124 168 N CA -0.172 52.725 53.050 -0.253 0.000 0.838 168 N CB 0.343 38.589 38.487 -0.402 0.000 0.994 168 N HN 0.155 nan 8.380 nan 0.000 0.489 169 Y N -0.898 119.489 120.300 0.144 0.000 2.545 169 Y HA 0.516 5.084 4.550 0.030 0.000 0.348 169 Y C -0.202 175.752 175.900 0.091 0.000 1.002 169 Y CA -1.034 57.137 58.100 0.118 0.000 1.039 169 Y CB 1.937 40.437 38.460 0.066 0.000 1.271 169 Y HN -0.271 nan 8.280 nan 0.000 0.467 170 S N 2.520 118.333 115.700 0.189 0.000 2.536 170 S HA 0.338 4.825 4.470 0.029 0.000 0.287 170 S C -2.404 172.214 174.600 0.029 0.000 1.101 170 S CA -1.296 56.904 58.200 0.000 0.000 0.950 170 S CB 2.099 65.143 63.200 -0.259 0.000 1.056 170 S HN 0.480 nan 8.310 nan 0.000 0.481 171 P HA 0.138 nan 4.420 nan 0.000 0.249 171 P C 0.988 178.296 177.300 0.013 0.000 1.241 171 P CA 0.127 63.202 63.100 -0.043 0.000 0.781 171 P CB -0.139 31.532 31.700 -0.048 0.000 1.088 172 A N 1.775 124.631 122.820 0.060 0.000 1.927 172 A HA -0.219 4.119 4.320 0.029 0.000 0.220 172 A C 2.310 179.937 177.584 0.072 0.000 1.185 172 A CA 2.517 54.593 52.037 0.066 0.000 0.639 172 A CB -1.498 17.556 19.000 0.091 0.000 0.820 172 A HN 0.427 nan 8.150 nan 0.000 0.451 173 S N -0.567 115.197 115.700 0.106 0.000 2.603 173 S HA 0.075 4.562 4.470 0.029 0.000 0.220 173 S C 0.574 175.233 174.600 0.099 0.000 0.967 173 S CA 0.520 58.797 58.200 0.129 0.000 0.920 173 S CB -0.215 63.124 63.200 0.232 0.000 0.773 173 S HN 0.498 nan 8.310 nan 0.000 0.529 174 E N 3.158 123.389 120.200 0.052 0.000 2.265 174 E HA 0.233 4.600 4.350 0.029 0.000 0.272 174 E C -1.883 174.736 176.600 0.033 0.000 1.067 174 E CA -2.358 54.061 56.400 0.031 0.000 0.900 174 E CB 0.853 30.549 29.700 -0.007 0.000 1.017 174 E HN 0.110 nan 8.360 nan 0.000 0.431 175 P HA -0.126 nan 4.420 nan 0.000 0.218 175 P C 0.787 178.103 177.300 0.026 0.000 1.149 175 P CA 1.320 64.440 63.100 0.033 0.000 0.817 175 P CB 0.185 31.905 31.700 0.033 0.000 0.785 176 S N -1.666 114.046 115.700 0.020 0.000 2.562 176 S HA 0.078 4.566 4.470 0.029 0.000 0.221 176 S C 0.848 175.458 174.600 0.017 0.000 0.975 176 S CA -0.044 58.166 58.200 0.017 0.000 0.918 176 S CB -1.288 61.919 63.200 0.011 0.000 0.772 176 S HN 0.052 nan 8.310 nan 0.000 0.531 177 V N -1.889 118.035 119.914 0.016 0.000 3.096 177 V HA 0.607 4.745 4.120 0.029 0.000 0.319 177 V C 0.193 176.301 176.094 0.023 0.000 1.082 177 V CA -1.463 60.847 62.300 0.018 0.000 1.022 177 V CB 0.910 32.739 31.823 0.011 0.000 1.103 177 V HN 0.256 nan 8.190 nan 0.000 0.455 178 c N 2.371 120.987 118.600 0.027 0.000 2.256 178 c HA 0.616 5.203 4.570 0.029 0.000 0.333 178 c C 0.728 174.827 174.090 0.015 0.000 1.183 178 c CA 0.112 56.457 56.329 0.028 0.000 1.692 178 c CB -1.027 41.508 42.510 0.042 0.000 2.274 178 c HN 1.012 nan 8.230 nan 0.000 0.509 179 T N 5.330 119.883 114.554 -0.001 0.000 2.743 179 T HA 0.401 4.768 4.350 0.029 0.000 0.293 179 T C -0.211 174.444 174.700 -0.075 0.000 0.945 179 T CA -0.205 61.881 62.100 -0.024 0.000 1.030 179 T CB 0.889 69.746 68.868 -0.018 0.000 0.912 179 T HN 0.479 nan 8.240 nan 0.000 0.483 180 V N 3.491 123.357 119.914 -0.081 0.000 2.357 180 V HA 0.643 4.781 4.120 0.029 0.000 0.284 180 V C 0.873 176.843 176.094 -0.206 0.000 1.018 180 V CA -0.834 61.391 62.300 -0.124 0.000 0.841 180 V CB 1.416 33.226 31.823 -0.022 0.000 0.991 180 V HN 1.001 nan 8.190 nan 0.000 0.437 181 G N 3.060 111.551 108.800 -0.515 0.000 2.547 181 G HA2 0.698 4.675 3.960 0.029 0.000 0.291 181 G HA3 0.698 4.675 3.960 0.029 0.000 0.291 181 G C -0.385 174.457 174.900 -0.095 0.000 1.211 181 G CA -0.150 44.607 45.100 -0.572 0.000 0.950 181 G HN 1.073 nan 8.290 nan 0.000 0.504 182 A N -0.180 122.770 122.820 0.217 0.000 2.350 182 A HA 0.800 5.137 4.320 0.029 0.000 0.324 182 A C 0.242 178.020 177.584 0.324 0.000 1.118 182 A CA -0.119 52.090 52.037 0.288 0.000 0.783 182 A CB 1.399 20.568 19.000 0.281 0.000 1.236 182 A HN 1.605 nan 8.150 nan 0.000 0.457 183 S N 0.873 116.735 115.700 0.269 0.000 2.638 183 S HA 0.786 5.273 4.470 0.029 0.000 0.302 183 S C -0.761 173.984 174.600 0.240 0.000 1.096 183 S CA -0.461 57.841 58.200 0.170 0.000 0.953 183 S CB 1.590 64.876 63.200 0.143 0.000 1.107 183 S HN 0.853 nan 8.310 nan 0.000 0.503 184 D N -0.548 119.902 120.400 0.083 0.000 2.494 184 D HA 0.305 4.963 4.640 0.029 0.000 0.259 184 D C 1.019 176.974 176.300 -0.574 0.000 1.109 184 D CA -1.106 52.847 54.000 -0.078 0.000 1.040 184 D CB 0.650 41.403 40.800 -0.078 0.000 1.175 184 D HN 0.572 nan 8.370 nan 0.000 0.584 185 R N -0.474 119.209 120.500 -1.361 0.000 2.285 185 R HA -0.129 4.228 4.340 0.029 0.000 0.213 185 R C 0.032 175.705 176.300 -1.045 0.000 1.068 185 R CA 0.858 55.862 56.100 -1.827 0.000 1.004 185 R CB -0.332 28.678 30.300 -2.149 0.000 0.873 185 R HN 0.565 nan 8.270 nan 0.000 0.467 186 Y N 0.925 120.997 120.300 -0.381 0.000 2.571 186 Y HA 0.230 4.789 4.550 0.015 0.000 0.275 186 Y C -0.202 175.605 175.900 -0.154 0.000 1.179 186 Y CA -0.623 57.348 58.100 -0.216 0.000 1.242 186 Y CB 0.390 38.743 38.460 -0.178 0.000 1.126 186 Y HN 0.087 nan 8.280 nan 0.000 0.524 187 D N 0.333 120.688 120.400 -0.075 0.000 2.945 187 D HA -0.214 4.443 4.640 0.029 0.000 0.225 187 D C -0.142 176.121 176.300 -0.063 0.000 1.158 187 D CA 0.587 54.558 54.000 -0.047 0.000 0.805 187 D CB -0.898 39.880 40.800 -0.035 0.000 1.098 187 D HN 0.414 nan 8.370 nan 0.000 0.426 188 R N 0.355 120.823 120.500 -0.053 0.000 2.404 188 R HA 0.386 4.743 4.340 0.029 0.000 0.291 188 R C 0.853 177.085 176.300 -0.113 0.000 1.025 188 R CA -0.787 55.266 56.100 -0.079 0.000 0.991 188 R CB 1.299 31.569 30.300 -0.050 0.000 1.053 188 R HN 0.057 nan 8.270 nan 0.000 0.479 189 R N 1.561 121.962 120.500 -0.165 0.000 2.537 189 R HA -0.029 4.328 4.340 0.029 0.000 0.281 189 R C -0.570 175.648 176.300 -0.137 0.000 0.988 189 R CA 0.317 56.320 56.100 -0.162 0.000 1.077 189 R CB 0.450 30.659 30.300 -0.151 0.000 0.932 189 R HN 0.567 nan 8.270 nan 0.000 0.409 190 S N 2.386 117.977 115.700 -0.182 0.000 2.558 190 S HA -0.076 4.412 4.470 0.029 0.000 0.288 190 S C 1.477 175.764 174.600 -0.521 0.000 1.318 190 S CA 0.083 58.010 58.200 -0.455 0.000 1.056 190 S CB 1.277 63.940 63.200 -0.895 0.000 0.853 190 S HN 0.829 nan 8.310 nan 0.000 0.505 191 S N 2.353 117.816 115.700 -0.395 0.000 2.419 191 S HA -0.170 4.317 4.470 0.029 0.000 0.233 191 S C 1.335 175.889 174.600 -0.078 0.000 1.016 191 S CA 1.245 59.355 58.200 -0.150 0.000 0.974 191 S CB -0.670 62.523 63.200 -0.011 0.000 0.786 191 S HN 0.829 nan 8.310 nan 0.000 0.492 192 F N 1.459 121.458 119.950 0.083 0.000 2.776 192 F HA 0.505 5.048 4.527 0.026 0.000 0.300 192 F C 0.916 176.763 175.800 0.078 0.000 1.116 192 F CA -0.665 57.375 58.000 0.066 0.000 1.375 192 F CB -0.890 38.133 39.000 0.038 0.000 1.109 192 F HN 0.107 nan 8.300 nan 0.000 0.585 193 S N 1.662 117.272 115.700 -0.149 0.000 2.533 193 S HA 0.115 4.602 4.470 0.029 0.000 0.282 193 S C 0.242 174.942 174.600 0.167 0.000 1.304 193 S CA -0.459 57.789 58.200 0.080 0.000 1.063 193 S CB -0.349 62.891 63.200 0.066 0.000 0.881 193 S HN 0.498 nan 8.310 nan 0.000 0.493 194 N N 2.172 120.913 118.700 0.067 0.000 2.297 194 N HA 0.347 5.104 4.740 0.029 0.000 0.232 194 N C -0.617 174.923 175.510 0.050 0.000 1.311 194 N CA 0.290 53.286 53.050 -0.090 0.000 0.897 194 N CB 0.313 38.684 38.487 -0.193 0.000 1.137 194 N HN 0.741 nan 8.380 nan 0.000 0.449 195 Y N -2.807 117.548 120.300 0.092 0.000 2.974 195 Y HA 0.784 5.351 4.550 0.028 0.000 0.310 195 Y C 0.025 175.985 175.900 0.100 0.000 1.551 195 Y CA -0.862 57.314 58.100 0.127 0.000 1.084 195 Y CB 0.671 39.236 38.460 0.175 0.000 1.446 195 Y HN 0.718 nan 8.280 nan 0.000 0.472 196 G N -0.187 108.843 108.800 0.383 0.000 2.423 196 G HA2 0.168 4.146 3.960 0.029 0.000 0.684 196 G HA3 0.168 4.146 3.960 0.029 0.000 0.684 196 G C 0.325 175.315 174.900 0.150 0.000 1.309 196 G CA -0.091 45.155 45.100 0.243 0.000 0.950 196 G HN 1.575 nan 8.290 nan 0.000 0.587 197 S N -1.323 114.443 115.700 0.111 0.000 2.400 197 S HA -0.104 4.383 4.470 0.029 0.000 0.232 197 S C 2.334 176.969 174.600 0.059 0.000 1.025 197 S CA 2.332 60.576 58.200 0.074 0.000 0.993 197 S CB -0.078 63.158 63.200 0.059 0.000 0.808 197 S HN 1.864 nan 8.310 nan 0.000 0.478 198 V N 0.666 120.614 119.914 0.057 0.000 2.970 198 V HA 0.220 4.357 4.120 0.029 0.000 0.260 198 V C 0.639 176.748 176.094 0.025 0.000 1.100 198 V CA 0.452 62.778 62.300 0.044 0.000 1.122 198 V CB -0.704 31.150 31.823 0.053 0.000 0.721 198 V HN 0.407 nan 8.190 nan 0.000 0.483 199 L N 0.985 122.217 121.223 0.016 0.000 2.456 199 L HA 0.152 4.509 4.340 0.029 0.000 0.272 199 L C 1.289 178.153 176.870 -0.010 0.000 1.189 199 L CA 0.980 55.797 54.840 -0.038 0.000 0.846 199 L CB 0.408 42.412 42.059 -0.093 0.000 1.111 199 L HN 0.233 nan 8.230 nan 0.000 0.475 200 D N 2.019 122.401 120.400 -0.030 0.000 2.422 200 D HA 0.239 4.896 4.640 0.029 0.000 0.218 200 D C -0.058 176.260 176.300 0.030 0.000 1.047 200 D CA 0.563 54.570 54.000 0.012 0.000 0.885 200 D CB 1.288 42.099 40.800 0.020 0.000 1.035 200 D HN 0.259 nan 8.370 nan 0.000 0.502 201 I N -0.635 119.921 120.570 -0.025 0.000 2.897 201 I HA 0.283 4.470 4.170 0.029 0.000 0.299 201 I C -2.019 174.042 176.117 -0.094 0.000 1.527 201 I CA -0.694 60.632 61.300 0.043 0.000 0.979 201 I CB 1.932 39.971 38.000 0.065 0.000 1.360 201 I HN -0.351 nan 8.210 nan 0.000 0.495 202 F N 3.378 123.362 119.950 0.056 0.000 2.492 202 F HA 0.879 5.423 4.527 0.028 0.000 0.327 202 F C 0.749 176.575 175.800 0.043 0.000 1.079 202 F CA -0.194 57.838 58.000 0.052 0.000 0.967 202 F CB 2.214 41.241 39.000 0.045 0.000 1.169 202 F HN 0.497 nan 8.300 nan 0.000 0.472 203 G N 1.314 110.230 108.800 0.192 0.000 2.680 203 G HA2 0.616 4.593 3.960 0.029 0.000 0.290 203 G HA3 0.616 4.593 3.960 0.029 0.000 0.290 203 G C -3.262 171.631 174.900 -0.013 0.000 1.355 203 G CA -2.094 43.039 45.100 0.055 0.000 0.903 203 G HN 0.226 nan 8.290 nan 0.000 0.474 204 P HA 0.193 nan 4.420 nan 0.000 0.262 204 P C 0.642 177.851 177.300 -0.153 0.000 1.199 204 P CA 0.605 63.473 63.100 -0.386 0.000 0.763 204 P CB 1.185 32.125 31.700 -1.267 0.000 0.790 205 G N 1.788 110.706 108.800 0.196 0.000 3.314 205 G HA2 0.045 4.022 3.960 0.029 0.000 0.230 205 G HA3 0.045 4.022 3.960 0.029 0.000 0.230 205 G C -0.147 175.027 174.900 0.455 0.000 1.058 205 G CA 0.109 45.397 45.100 0.314 0.000 0.926 205 G HN 0.413 nan 8.290 nan 0.000 0.564 206 T N 1.560 116.422 114.554 0.513 0.000 2.767 206 T HA 0.484 4.851 4.350 0.029 0.000 0.284 206 T C 0.372 175.375 174.700 0.505 0.000 0.973 206 T CA 0.085 62.469 62.100 0.474 0.000 0.996 206 T CB 1.338 70.403 68.868 0.329 0.000 0.927 206 T HN 0.241 nan 8.240 nan 0.000 0.456 207 S N 2.397 118.307 115.700 0.351 0.000 3.766 207 S HA -0.108 4.379 4.470 0.029 0.000 0.416 207 S C -0.061 174.772 174.600 0.388 0.000 0.902 207 S CA -0.151 58.237 58.200 0.313 0.000 1.283 207 S CB -1.177 62.181 63.200 0.263 0.000 0.891 207 S HN 0.577 nan 8.310 nan 0.000 0.556 208 I N 1.962 122.691 120.570 0.264 0.000 2.307 208 I HA 0.346 4.534 4.170 0.029 0.000 0.289 208 I C 0.266 176.497 176.117 0.190 0.000 1.021 208 I CA -0.724 60.686 61.300 0.184 0.000 1.224 208 I CB 1.050 39.185 38.000 0.226 0.000 1.376 208 I HN 0.389 nan 8.210 nan 0.000 0.470 209 L N 6.608 127.871 121.223 0.067 0.000 2.367 209 L HA 0.484 4.841 4.340 0.029 0.000 0.275 209 L C 0.237 176.913 176.870 -0.324 0.000 1.129 209 L CA 1.063 55.870 54.840 -0.055 0.000 0.839 209 L CB 0.919 42.960 42.059 -0.029 0.000 1.133 209 L HN 0.736 nan 8.230 nan 0.000 0.453 210 S N 1.607 116.947 115.700 -0.601 0.000 2.727 210 S HA 0.610 5.097 4.470 0.029 0.000 0.278 210 S C -0.786 173.358 174.600 -0.760 0.000 1.186 210 S CA -0.091 57.552 58.200 -0.928 0.000 0.836 210 S CB 0.835 63.352 63.200 -1.137 0.000 1.186 210 S HN 0.895 nan 8.310 nan 0.000 0.499 211 T N 0.577 114.791 114.554 -0.567 0.000 2.903 211 T HA 0.366 4.733 4.350 0.029 0.000 0.314 211 T C -0.387 174.385 174.700 0.120 0.000 1.078 211 T CA -0.199 61.697 62.100 -0.339 0.000 1.114 211 T CB 0.312 68.804 68.868 -0.626 0.000 0.987 211 T HN 0.544 nan 8.240 nan 0.000 0.548 212 W N 2.358 123.662 121.300 0.005 0.000 3.047 212 W HA 0.497 5.177 4.660 0.033 0.000 0.341 212 W C -0.442 176.180 176.519 0.172 0.000 1.225 212 W CA -1.664 55.745 57.345 0.107 0.000 1.150 212 W CB 1.621 31.133 29.460 0.087 0.000 1.470 212 W HN 0.927 nan 8.180 nan 0.000 0.578 213 I N 0.715 121.160 120.570 -0.208 0.000 3.060 213 I HA 0.497 4.684 4.170 0.029 0.000 0.285 213 I C 1.137 177.318 176.117 0.106 0.000 1.190 213 I CA 0.982 62.239 61.300 -0.072 0.000 1.363 213 I CB 0.174 38.032 38.000 -0.237 0.000 1.396 213 I HN 0.757 nan 8.210 nan 0.000 0.607 214 G N 2.343 111.175 108.800 0.055 0.000 2.198 214 G HA2 -0.044 3.934 3.960 0.029 0.000 0.260 214 G HA3 -0.044 3.934 3.960 0.029 0.000 0.260 214 G C 0.949 175.845 174.900 -0.008 0.000 1.025 214 G CA 0.345 45.469 45.100 0.041 0.000 0.769 214 G HN 2.265 nan 8.290 nan 0.000 0.507 215 G N -1.586 107.159 108.800 -0.092 0.000 2.249 215 G HA2 0.106 4.083 3.960 0.029 0.000 0.273 215 G HA3 0.106 4.083 3.960 0.029 0.000 0.273 215 G C 0.760 175.534 174.900 -0.210 0.000 1.036 215 G CA 1.548 46.369 45.100 -0.466 0.000 0.824 215 G HN 2.412 nan 8.290 nan 0.000 0.504 216 S N -1.346 114.443 115.700 0.148 0.000 2.776 216 S HA 0.938 5.426 4.470 0.029 0.000 0.306 216 S C 0.070 174.848 174.600 0.297 0.000 1.114 216 S CA 0.467 58.791 58.200 0.208 0.000 0.973 216 S CB 2.462 65.779 63.200 0.196 0.000 1.250 216 S HN 1.661 nan 8.310 nan 0.000 0.549 217 T N -1.775 112.864 114.554 0.140 0.000 2.864 217 T HA 0.830 5.197 4.350 0.029 0.000 0.299 217 T C -1.024 173.645 174.700 -0.051 0.000 1.166 217 T CA -0.858 61.242 62.100 -0.002 0.000 1.007 217 T CB 1.768 70.533 68.868 -0.172 0.000 1.219 217 T HN 0.858 nan 8.240 nan 0.000 0.506 218 R N -0.038 120.405 120.500 -0.095 0.000 2.579 218 R HA 0.598 4.956 4.340 0.029 0.000 0.260 218 R C -1.524 174.758 176.300 -0.031 0.000 1.103 218 R CA -0.291 55.714 56.100 -0.158 0.000 0.942 218 R CB 2.224 32.343 30.300 -0.302 0.000 1.251 218 R HN 0.873 nan 8.270 nan 0.000 0.450 219 S N 4.781 120.437 115.700 -0.074 0.000 2.429 219 S HA 0.732 5.220 4.470 0.029 0.000 0.302 219 S C -0.190 174.355 174.600 -0.091 0.000 1.115 219 S CA -0.597 57.611 58.200 0.012 0.000 1.095 219 S CB 0.048 63.265 63.200 0.029 0.000 0.987 219 S HN 0.459 nan 8.310 nan 0.000 0.474 220 I N 1.174 121.680 120.570 -0.107 0.000 3.264 220 I HA 0.790 4.978 4.170 0.029 0.000 0.315 220 I C -0.682 175.401 176.117 -0.057 0.000 1.154 220 I CA -0.926 60.261 61.300 -0.188 0.000 0.962 220 I CB 2.138 39.913 38.000 -0.375 0.000 1.265 220 I HN 0.410 nan 8.210 nan 0.000 0.463 221 S N 0.282 115.933 115.700 -0.082 0.000 2.542 221 S HA 0.982 5.469 4.470 0.029 0.000 0.293 221 S C -0.314 174.146 174.600 -0.234 0.000 1.089 221 S CA -0.358 57.834 58.200 -0.013 0.000 0.961 221 S CB 1.749 64.991 63.200 0.070 0.000 1.062 221 S HN 1.316 nan 8.310 nan 0.000 0.483 222 G N 0.328 109.067 108.800 -0.101 0.000 2.340 222 G HA2 0.301 4.279 3.960 0.029 0.000 0.300 222 G HA3 0.301 4.279 3.960 0.029 0.000 0.300 222 G C 0.339 175.365 174.900 0.210 0.000 1.488 222 G CA -0.025 44.922 45.100 -0.254 0.000 0.878 222 G HN 0.716 nan 8.290 nan 0.000 0.618 223 T N -1.794 112.914 114.554 0.257 0.000 2.977 223 T HA -0.040 4.327 4.350 0.029 0.000 0.271 223 T C 2.302 177.081 174.700 0.131 0.000 1.105 223 T CA 2.262 64.490 62.100 0.213 0.000 1.116 223 T CB -0.119 68.838 68.868 0.149 0.000 0.878 223 T HN 0.477 nan 8.240 nan 0.000 0.509 224 S N 1.116 116.869 115.700 0.089 0.000 2.419 224 S HA 0.001 4.488 4.470 0.029 0.000 0.235 224 S C 1.745 176.443 174.600 0.163 0.000 1.019 224 S CA 1.337 59.604 58.200 0.111 0.000 0.982 224 S CB -0.382 62.859 63.200 0.070 0.000 0.789 224 S HN 0.405 nan 8.310 nan 0.000 0.490 225 M N 0.419 120.127 119.600 0.180 0.000 2.394 225 M HA 0.300 4.797 4.480 0.029 0.000 0.266 225 M C 2.124 178.603 176.300 0.297 0.000 1.098 225 M CA 0.667 56.111 55.300 0.240 0.000 1.149 225 M CB -0.687 32.065 32.600 0.253 0.000 1.369 225 M HN 0.257 nan 8.290 nan 0.000 0.450 226 A N -0.541 122.426 122.820 0.244 0.000 1.897 226 A HA -0.108 4.229 4.320 0.029 0.000 0.215 226 A C 2.245 179.946 177.584 0.194 0.000 1.181 226 A CA 2.090 54.254 52.037 0.211 0.000 0.620 226 A CB -1.212 17.878 19.000 0.149 0.000 0.821 226 A HN 0.430 nan 8.150 nan 0.000 0.443 227 T N 1.014 115.653 114.554 0.143 0.000 2.635 227 T HA -0.112 4.255 4.350 0.029 0.000 0.267 227 T C -0.245 174.513 174.700 0.096 0.000 1.040 227 T CA 1.904 64.066 62.100 0.103 0.000 1.156 227 T CB -1.220 67.701 68.868 0.088 0.000 0.863 227 T HN 0.502 nan 8.240 nan 0.000 0.430 228 P HA -0.094 nan 4.420 nan 0.000 0.222 228 P C 1.167 178.444 177.300 -0.039 0.000 1.147 228 P CA 1.191 64.297 63.100 0.010 0.000 0.790 228 P CB -0.208 31.477 31.700 -0.024 0.000 0.780 229 H N -0.291 118.764 119.070 -0.025 0.000 2.353 229 H HA -0.050 4.522 4.556 0.027 0.000 0.300 229 H C 2.037 177.353 175.328 -0.020 0.000 1.090 229 H CA 1.262 57.273 56.048 -0.061 0.000 1.327 229 H CB -0.567 29.144 29.762 -0.086 0.000 1.383 229 H HN -0.003 nan 8.280 nan 0.000 0.508 230 V N 1.062 121.063 119.914 0.144 0.000 2.358 230 V HA -0.202 3.935 4.120 0.029 0.000 0.246 230 V C 2.828 178.973 176.094 0.086 0.000 1.047 230 V CA 1.362 63.727 62.300 0.109 0.000 1.035 230 V CB -0.892 30.989 31.823 0.096 0.000 0.658 230 V HN 0.441 nan 8.190 nan 0.000 0.452 231 A N 0.654 123.514 122.820 0.066 0.000 1.877 231 A HA -0.110 4.227 4.320 0.029 0.000 0.216 231 A C 2.430 180.040 177.584 0.043 0.000 1.186 231 A CA 2.030 54.099 52.037 0.054 0.000 0.620 231 A CB -1.289 17.738 19.000 0.044 0.000 0.822 231 A HN 0.518 nan 8.150 nan 0.000 0.443 232 G N -0.300 108.508 108.800 0.015 0.000 2.418 232 G HA2 -0.146 3.831 3.960 0.029 0.000 0.217 232 G HA3 -0.146 3.831 3.960 0.029 0.000 0.217 232 G C 1.489 176.425 174.900 0.061 0.000 1.158 232 G CA 1.215 46.316 45.100 0.002 0.000 0.771 232 G HN 0.491 nan 8.290 nan 0.000 0.545 233 L N 1.469 122.736 121.223 0.073 0.000 2.017 233 L HA 0.109 4.466 4.340 0.029 0.000 0.208 233 L C 3.066 180.056 176.870 0.200 0.000 1.073 233 L CA 2.205 57.126 54.840 0.136 0.000 0.745 233 L CB -0.834 41.301 42.059 0.127 0.000 0.894 233 L HN 0.239 nan 8.230 nan 0.000 0.432 234 A N -0.389 122.515 122.820 0.141 0.000 1.883 234 A HA -0.174 4.163 4.320 0.029 0.000 0.217 234 A C 2.474 180.113 177.584 0.092 0.000 1.186 234 A CA 2.203 54.310 52.037 0.117 0.000 0.624 234 A CB -1.313 17.741 19.000 0.090 0.000 0.822 234 A HN 0.607 nan 8.150 nan 0.000 0.444 235 A N -1.422 121.449 122.820 0.086 0.000 1.877 235 A HA -0.143 4.195 4.320 0.029 0.000 0.216 235 A C 2.166 179.794 177.584 0.074 0.000 1.186 235 A CA 1.767 53.838 52.037 0.057 0.000 0.620 235 A CB -0.937 18.083 19.000 0.033 0.000 0.822 235 A HN 0.840 nan 8.150 nan 0.000 0.443 236 Y N 0.536 120.833 120.300 -0.005 0.000 2.128 236 Y HA -0.199 4.370 4.550 0.031 0.000 0.284 236 Y C 1.907 177.806 175.900 -0.000 0.000 1.154 236 Y CA 2.075 60.175 58.100 0.000 0.000 1.149 236 Y CB -0.302 38.170 38.460 0.021 0.000 0.976 236 Y HN 0.211 nan 8.280 nan 0.000 0.505 237 L N -0.591 120.662 121.223 0.051 0.000 2.141 237 L HA -0.218 4.140 4.340 0.029 0.000 0.209 237 L C 2.464 179.233 176.870 -0.167 0.000 1.094 237 L CA 1.403 56.189 54.840 -0.090 0.000 0.763 237 L CB -0.444 41.636 42.059 0.035 0.000 0.908 237 L HN 0.339 nan 8.230 nan 0.000 0.437 238 M N -0.581 118.959 119.600 -0.099 0.000 2.132 238 M HA -0.159 4.339 4.480 0.029 0.000 0.263 238 M C 2.456 178.691 176.300 -0.109 0.000 1.065 238 M CA 2.243 57.485 55.300 -0.097 0.000 1.122 238 M CB -0.604 31.969 32.600 -0.046 0.000 1.365 238 M HN 0.385 nan 8.290 nan 0.000 0.411 239 T N -0.616 113.867 114.554 -0.118 0.000 2.759 239 T HA -0.122 4.245 4.350 0.029 0.000 0.269 239 T C 1.659 176.263 174.700 -0.160 0.000 1.042 239 T CA 1.083 63.108 62.100 -0.124 0.000 1.140 239 T CB -0.760 68.037 68.868 -0.117 0.000 0.864 239 T HN 0.370 nan 8.240 nan 0.000 0.455 240 L N 0.855 121.935 121.223 -0.239 0.000 2.465 240 L HA 0.219 4.577 4.340 0.029 0.000 0.224 240 L C 2.184 178.965 176.870 -0.149 0.000 1.145 240 L CA 0.668 55.377 54.840 -0.218 0.000 0.834 240 L CB -0.859 41.020 42.059 -0.300 0.000 0.944 240 L HN 0.676 nan 8.230 nan 0.000 0.451 241 G N -0.264 108.449 108.800 -0.144 0.000 2.143 241 G HA2 -0.280 3.698 3.960 0.029 0.000 0.248 241 G HA3 -0.280 3.698 3.960 0.029 0.000 0.248 241 G C 1.031 175.840 174.900 -0.153 0.000 0.991 241 G CA 0.331 45.359 45.100 -0.120 0.000 0.689 241 G HN 0.238 nan 8.290 nan 0.000 0.522 242 K N -0.654 119.610 120.400 -0.226 0.000 2.228 242 K HA 0.116 4.454 4.320 0.029 0.000 0.202 242 K C 1.212 177.486 176.600 -0.543 0.000 1.051 242 K CA 1.435 57.508 56.287 -0.357 0.000 0.960 242 K CB 0.177 32.417 32.500 -0.433 0.000 0.743 242 K HN 0.526 nan 8.250 nan 0.000 0.458 243 T N -0.517 113.794 114.554 -0.404 0.000 2.711 243 T HA 0.276 4.644 4.350 0.029 0.000 0.302 243 T C -1.423 173.187 174.700 -0.151 0.000 1.373 243 T CA -0.554 61.353 62.100 -0.321 0.000 1.000 243 T CB 1.665 70.272 68.868 -0.434 0.000 1.483 243 T HN 0.231 nan 8.240 nan 0.000 0.499 244 T N -0.991 113.514 114.554 -0.082 0.000 2.864 244 T HA 0.755 5.122 4.350 0.029 0.000 0.289 244 T C 1.502 176.196 174.700 -0.010 0.000 1.082 244 T CA -0.012 62.065 62.100 -0.039 0.000 1.009 244 T CB 1.052 69.905 68.868 -0.025 0.000 1.234 244 T HN 0.807 nan 8.240 nan 0.000 0.526 245 A N 0.586 123.407 122.820 0.002 0.000 1.908 245 A HA 0.194 4.531 4.320 0.029 0.000 0.218 245 A C 2.498 180.095 177.584 0.021 0.000 1.181 245 A CA 2.098 54.145 52.037 0.017 0.000 0.627 245 A CB -1.525 17.486 19.000 0.018 0.000 0.818 245 A HN 1.369 nan 8.150 nan 0.000 0.445 246 A N -0.488 122.342 122.820 0.016 0.000 2.066 246 A HA 0.098 4.435 4.320 0.029 0.000 0.218 246 A C 1.985 179.588 177.584 0.033 0.000 1.157 246 A CA 1.913 53.962 52.037 0.020 0.000 0.670 246 A CB -0.400 18.609 19.000 0.014 0.000 0.804 246 A HN 1.124 nan 8.150 nan 0.000 0.453 247 S N -2.531 113.192 115.700 0.038 0.000 2.900 247 S HA 0.543 5.030 4.470 0.029 0.000 0.253 247 S C 1.405 176.065 174.600 0.101 0.000 1.029 247 S CA 0.574 58.813 58.200 0.065 0.000 1.096 247 S CB 0.077 63.317 63.200 0.066 0.000 1.067 247 S HN 0.662 nan 8.310 nan 0.000 0.610 248 A N 1.027 123.895 122.820 0.081 0.000 1.933 248 A HA -0.076 4.262 4.320 0.029 0.000 0.218 248 A C 2.350 180.029 177.584 0.158 0.000 1.175 248 A CA 1.493 53.599 52.037 0.116 0.000 0.628 248 A CB -1.448 17.597 19.000 0.075 0.000 0.814 248 A HN 0.728 nan 8.150 nan 0.000 0.444 249 c N -0.933 117.735 118.600 0.112 0.000 2.432 249 c HA -0.070 4.517 4.570 0.029 0.000 0.277 249 c C 2.786 176.941 174.090 0.109 0.000 1.249 249 c CA 1.489 57.879 56.329 0.101 0.000 1.725 249 c CB -1.267 41.285 42.510 0.070 0.000 2.028 249 c HN 0.679 nan 8.230 nan 0.000 0.477 250 R N -1.428 119.137 120.500 0.108 0.000 2.091 250 R HA -0.165 4.192 4.340 0.029 0.000 0.238 250 R C 2.241 178.613 176.300 0.120 0.000 1.136 250 R CA 2.308 58.468 56.100 0.099 0.000 0.959 250 R CB -0.717 29.639 30.300 0.093 0.000 0.856 250 R HN 0.778 nan 8.270 nan 0.000 0.437 251 Y N 0.658 120.987 120.300 0.049 0.000 2.181 251 Y HA -0.179 4.388 4.550 0.028 0.000 0.288 251 Y C 1.846 177.787 175.900 0.068 0.000 1.146 251 Y CA 1.720 59.852 58.100 0.054 0.000 1.164 251 Y CB -0.106 38.383 38.460 0.048 0.000 0.982 251 Y HN 0.019 nan 8.280 nan 0.000 0.515 252 I N -0.004 120.681 120.570 0.193 0.000 2.179 252 I HA -0.355 3.832 4.170 0.029 0.000 0.242 252 I C 2.669 178.815 176.117 0.048 0.000 1.088 252 I CA 1.285 62.660 61.300 0.125 0.000 1.357 252 I CB -0.730 37.372 38.000 0.170 0.000 1.051 252 I HN 0.349 nan 8.210 nan 0.000 0.409 253 A N 0.435 123.287 122.820 0.053 0.000 1.902 253 A HA -0.239 4.098 4.320 0.029 0.000 0.217 253 A C 1.919 179.506 177.584 0.005 0.000 1.181 253 A CA 2.101 54.165 52.037 0.045 0.000 0.623 253 A CB -0.576 18.454 19.000 0.051 0.000 0.818 253 A HN 0.363 nan 8.150 nan 0.000 0.443 254 D N -0.613 119.759 120.400 -0.047 0.000 2.224 254 D HA -0.074 4.583 4.640 0.029 0.000 0.205 254 D C 1.847 178.080 176.300 -0.112 0.000 0.965 254 D CA 1.803 55.757 54.000 -0.076 0.000 0.852 254 D CB -0.348 40.402 40.800 -0.083 0.000 0.947 254 D HN 0.638 nan 8.370 nan 0.000 0.494 255 T N -2.364 112.081 114.554 -0.181 0.000 3.069 255 T HA 0.497 4.864 4.350 0.029 0.000 0.252 255 T C 0.831 175.587 174.700 0.092 0.000 1.053 255 T CA -0.297 61.729 62.100 -0.124 0.000 0.964 255 T CB 0.261 68.925 68.868 -0.340 0.000 1.005 255 T HN 0.048 nan 8.240 nan 0.000 0.532 256 A N 1.786 124.662 122.820 0.093 0.000 2.406 256 A HA 0.398 4.735 4.320 0.029 0.000 0.243 256 A C 0.210 177.880 177.584 0.144 0.000 1.082 256 A CA -0.551 51.585 52.037 0.164 0.000 0.786 256 A CB -0.328 18.742 19.000 0.118 0.000 1.029 256 A HN 0.608 nan 8.150 nan 0.000 0.495 257 N N 0.598 119.355 118.700 0.095 0.000 2.468 257 N HA 0.235 4.992 4.740 0.029 0.000 0.265 257 N C -0.633 174.878 175.510 0.000 0.000 1.199 257 N CA 0.441 53.470 53.050 -0.034 0.000 0.928 257 N CB 0.464 38.875 38.487 -0.127 0.000 1.059 257 N HN 0.504 nan 8.380 nan 0.000 0.467 258 K N 1.206 121.600 120.400 -0.011 0.000 2.244 258 K HA 0.387 4.724 4.320 0.029 0.000 0.260 258 K C 0.601 177.188 176.600 -0.021 0.000 0.951 258 K CA -0.774 55.510 56.287 -0.004 0.000 0.826 258 K CB 1.866 34.368 32.500 0.004 0.000 1.108 258 K HN 0.700 nan 8.250 nan 0.000 0.433 259 G N 2.407 111.191 108.800 -0.027 0.000 2.153 259 G HA2 -0.234 3.743 3.960 0.029 0.000 0.252 259 G HA3 -0.234 3.743 3.960 0.029 0.000 0.252 259 G C 0.094 174.966 174.900 -0.048 0.000 0.994 259 G CA 0.304 45.382 45.100 -0.037 0.000 0.698 259 G HN 0.745 nan 8.290 nan 0.000 0.521 260 D N -0.351 120.015 120.400 -0.055 0.000 2.367 260 D HA 0.182 4.839 4.640 0.029 0.000 0.207 260 D C 1.521 177.776 176.300 -0.074 0.000 1.034 260 D CA 0.158 54.123 54.000 -0.057 0.000 0.861 260 D CB 0.418 41.185 40.800 -0.054 0.000 0.943 260 D HN 0.473 nan 8.370 nan 0.000 0.515 261 L N 1.165 122.322 121.223 -0.111 0.000 2.357 261 L HA 0.250 4.607 4.340 0.029 0.000 0.273 261 L C 0.838 177.620 176.870 -0.145 0.000 1.080 261 L CA -0.497 54.248 54.840 -0.158 0.000 0.803 261 L CB 1.427 43.310 42.059 -0.294 0.000 1.174 261 L HN -0.126 nan 8.230 nan 0.000 0.443 262 S N 0.661 116.282 115.700 -0.132 0.000 2.651 262 S HA 0.327 4.814 4.470 0.029 0.000 0.291 262 S C 0.351 174.874 174.600 -0.129 0.000 1.141 262 S CA -0.639 57.496 58.200 -0.108 0.000 1.027 262 S CB 1.426 64.579 63.200 -0.078 0.000 1.043 262 S HN 0.736 nan 8.310 nan 0.000 0.530 263 N N -0.336 118.302 118.700 -0.103 0.000 2.735 263 N HA -0.130 4.627 4.740 0.029 0.000 0.248 263 N C -0.901 174.528 175.510 -0.135 0.000 1.083 263 N CA 0.439 53.426 53.050 -0.106 0.000 0.703 263 N CB -1.448 36.982 38.487 -0.095 0.000 1.005 263 N HN 0.657 nan 8.380 nan 0.000 0.550 264 I N 1.221 121.706 120.570 -0.142 0.000 2.337 264 I HA 0.259 4.447 4.170 0.029 0.000 0.291 264 I C -1.459 174.606 176.117 -0.087 0.000 1.046 264 I CA -1.693 59.525 61.300 -0.138 0.000 1.324 264 I CB 0.237 38.136 38.000 -0.168 0.000 1.409 264 I HN 0.037 nan 8.210 nan 0.000 0.494 265 P HA 0.035 nan 4.420 nan 0.000 0.269 265 P C -0.179 177.141 177.300 0.033 0.000 1.209 265 P CA -0.304 62.733 63.100 -0.105 0.000 0.776 265 P CB 0.324 31.820 31.700 -0.339 0.000 0.876 266 F N 2.265 122.182 119.950 -0.054 0.000 2.604 266 F HA 0.206 4.750 4.527 0.028 0.000 0.393 266 F C 1.610 177.422 175.800 0.019 0.000 1.043 266 F CA 2.212 60.204 58.000 -0.014 0.000 1.227 266 F CB -0.307 38.684 39.000 -0.015 0.000 1.016 266 F HN 0.665 nan 8.300 nan 0.000 0.556 267 G N 2.843 111.427 108.800 -0.360 0.000 2.194 267 G HA2 -0.226 3.751 3.960 0.029 0.000 0.236 267 G HA3 -0.226 3.751 3.960 0.029 0.000 0.236 267 G C 0.236 175.120 174.900 -0.028 0.000 0.987 267 G CA 0.049 45.046 45.100 -0.173 0.000 0.635 267 G HN 0.833 nan 8.290 nan 0.000 0.520 268 T N 1.526 116.089 114.554 0.016 0.000 2.867 268 T HA 0.578 4.945 4.350 0.029 0.000 0.282 268 T C 0.776 175.534 174.700 0.097 0.000 1.000 268 T CA 0.130 62.302 62.100 0.120 0.000 1.042 268 T CB 2.134 71.139 68.868 0.230 0.000 0.973 268 T HN 1.358 nan 8.240 nan 0.000 0.465 269 V N 2.166 122.169 119.914 0.147 0.000 2.694 269 V HA 0.197 4.334 4.120 0.029 0.000 0.306 269 V C 0.404 176.599 176.094 0.168 0.000 1.054 269 V CA -0.385 61.995 62.300 0.134 0.000 1.161 269 V CB -0.036 31.872 31.823 0.141 0.000 0.916 269 V HN 0.959 nan 8.190 nan 0.000 0.490 270 N N 4.145 122.880 118.700 0.059 0.000 3.091 270 N HA 0.573 5.331 4.740 0.029 0.000 0.255 270 N C -1.107 174.420 175.510 0.029 0.000 1.204 270 N CA -0.467 52.577 53.050 -0.010 0.000 0.990 270 N CB 0.151 38.604 38.487 -0.057 0.000 1.260 270 N HN 0.789 nan 8.380 nan 0.000 0.502 271 L N 2.501 123.796 121.223 0.121 0.000 2.438 271 L HA 0.503 4.860 4.340 0.029 0.000 0.270 271 L C -1.311 175.677 176.870 0.196 0.000 0.972 271 L CA -0.975 53.946 54.840 0.136 0.000 0.831 271 L CB 1.991 44.135 42.059 0.141 0.000 1.273 271 L HN 0.252 nan 8.230 nan 0.000 0.405 272 L N 3.266 124.570 121.223 0.135 0.000 2.333 272 L HA 0.766 5.123 4.340 0.029 0.000 0.280 272 L C 0.291 177.259 176.870 0.164 0.000 1.004 272 L CA -0.177 54.755 54.840 0.152 0.000 0.820 272 L CB 1.667 43.778 42.059 0.087 0.000 1.247 272 L HN 0.693 nan 8.230 nan 0.000 0.416 273 A N 4.357 127.279 122.820 0.170 0.000 2.567 273 A HA 0.267 4.604 4.320 0.029 0.000 0.240 273 A C -1.161 176.573 177.584 0.250 0.000 1.053 273 A CA 0.615 52.759 52.037 0.180 0.000 0.755 273 A CB -0.457 18.627 19.000 0.140 0.000 0.978 273 A HN 0.790 nan 8.150 nan 0.000 0.507 274 Y N 2.153 122.512 120.300 0.100 0.000 2.442 274 Y HA 0.306 4.873 4.550 0.028 0.000 0.330 274 Y C 0.597 176.590 175.900 0.155 0.000 1.100 274 Y CA -1.030 57.139 58.100 0.115 0.000 1.034 274 Y CB 1.143 39.660 38.460 0.096 0.000 1.285 274 Y HN 0.826 nan 8.280 nan 0.000 0.440 275 N N 3.183 121.793 118.700 -0.150 0.000 2.467 275 N HA -0.087 4.670 4.740 0.029 0.000 0.184 275 N C -0.549 174.812 175.510 -0.249 0.000 1.106 275 N CA 0.592 53.587 53.050 -0.093 0.000 0.892 275 N CB -0.152 38.335 38.487 0.001 0.000 0.969 275 N HN 0.767 nan 8.380 nan 0.000 0.454 276 N N -0.209 117.858 118.700 -1.054 0.000 2.696 276 N HA -0.275 4.482 4.740 0.029 0.000 0.249 276 N C -1.214 174.228 175.510 -0.114 0.000 1.090 276 N CA 0.588 53.214 53.050 -0.706 0.000 0.716 276 N CB -1.342 36.971 38.487 -0.290 0.000 1.020 276 N HN 0.523 nan 8.380 nan 0.000 0.548 277 Y N 1.339 121.567 120.300 -0.120 0.000 2.359 277 Y HA 0.328 4.894 4.550 0.027 0.000 0.334 277 Y C 0.443 176.363 175.900 0.033 0.000 1.058 277 Y CA 0.090 58.213 58.100 0.038 0.000 1.244 277 Y CB 0.502 39.031 38.460 0.115 0.000 1.187 277 Y HN 0.220 nan 8.280 nan 0.000 0.510 278 Q N 5.514 124.978 119.800 -0.561 0.000 2.400 278 Q HA 0.773 5.130 4.340 0.029 0.000 0.255 278 Q C 0.046 175.514 176.000 -0.887 0.000 1.008 278 Q CA -0.413 55.078 55.803 -0.520 0.000 0.841 278 Q CB 0.667 nan 28.738 nan 0.000 1.220 278 Q HN 1.161 nan 8.270 nan 0.000 0.474 279 A N 0.000 122.336 122.820 -0.807 0.000 2.254 279 A HA 0.000 4.337 4.320 0.029 0.000 0.244 279 A CA 0.000 51.707 52.037 -0.550 0.000 0.836 279 A CB 0.000 18.820 19.000 -0.301 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486