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 3de3_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 0.000 177.368 177.584 -0.360 0.000 1.274 1 A CA 0.000 51.753 52.037 -0.473 0.000 0.836 1 A CB 0.000 18.369 19.000 -1.051 0.000 0.831 2 A N 0.980 123.695 122.820 -0.175 0.000 2.359 2 A HA 0.747 5.085 4.320 0.030 0.000 0.303 2 A C -0.635 176.917 177.584 -0.053 0.000 1.066 2 A CA -0.283 51.717 52.037 -0.062 0.000 0.730 2 A CB 1.327 20.406 19.000 0.131 0.000 1.211 2 A HN 0.994 nan 8.150 nan 0.000 0.439 3 Q N 2.466 122.250 119.800 -0.027 0.000 2.400 3 Q HA 0.438 4.796 4.340 0.030 0.000 0.255 3 Q C -0.018 175.970 176.000 -0.019 0.000 1.008 3 Q CA -0.407 55.421 55.803 0.041 0.000 0.841 3 Q CB 0.804 29.636 28.738 0.156 0.000 1.220 3 Q HN 0.851 nan 8.270 nan 0.000 0.474 4 T N 1.237 115.780 114.554 -0.017 0.000 2.868 4 T HA 0.175 4.543 4.350 0.030 0.000 0.292 4 T C 0.459 175.156 174.700 -0.004 0.000 1.028 4 T CA -0.451 61.640 62.100 -0.016 0.000 1.059 4 T CB 0.444 69.315 68.868 0.005 0.000 0.991 4 T HN 0.809 nan 8.240 nan 0.000 0.531 5 N N -0.080 118.624 118.700 0.007 0.000 2.714 5 N HA -0.161 4.597 4.740 0.030 0.000 0.252 5 N C 0.117 175.635 175.510 0.014 0.000 1.014 5 N CA 0.823 53.885 53.050 0.020 0.000 0.735 5 N CB -1.552 36.947 38.487 0.021 0.000 0.924 5 N HN 1.096 nan 8.380 nan 0.000 0.540 6 A N 0.261 123.089 122.820 0.013 0.000 2.287 6 A HA 0.578 4.916 4.320 0.030 0.000 0.273 6 A C -1.783 175.814 177.584 0.022 0.000 1.091 6 A CA -0.973 51.062 52.037 -0.004 0.000 0.817 6 A CB 0.215 19.222 19.000 0.012 0.000 1.069 6 A HN 0.015 nan 8.150 nan 0.000 0.492 7 P HA -0.070 nan 4.420 nan 0.000 0.266 7 P C 0.999 178.294 177.300 -0.008 0.000 1.193 7 P CA -0.105 63.013 63.100 0.030 0.000 0.770 7 P CB 0.271 31.971 31.700 0.001 0.000 0.836 8 W N 2.898 124.203 121.300 0.008 0.000 2.342 8 W HA -0.146 4.530 4.660 0.028 0.000 0.297 8 W C 1.276 177.779 176.519 -0.026 0.000 1.213 8 W CA 1.432 58.764 57.345 -0.022 0.000 1.251 8 W CB -2.012 27.414 29.460 -0.056 0.000 1.136 8 W HN 0.401 nan 8.180 nan 0.000 0.526 9 G N 2.226 110.431 108.800 -0.992 0.000 2.418 9 G HA2 -0.220 3.758 3.960 0.030 0.000 0.217 9 G HA3 -0.220 3.758 3.960 0.030 0.000 0.217 9 G C 1.840 176.508 174.900 -0.387 0.000 1.158 9 G CA 1.579 46.064 45.100 -1.026 0.000 0.771 9 G HN 0.300 nan 8.290 nan 0.000 0.545 10 L N 0.628 121.664 121.223 -0.312 0.000 2.017 10 L HA -0.065 4.293 4.340 0.030 0.000 0.208 10 L C 3.432 180.143 176.870 -0.265 0.000 1.073 10 L CA 1.091 55.604 54.840 -0.545 0.000 0.745 10 L CB -0.618 40.952 42.059 -0.814 0.000 0.894 10 L HN 0.309 nan 8.230 nan 0.000 0.432 11 A N 0.250 123.037 122.820 -0.055 0.000 1.908 11 A HA -0.265 4.073 4.320 0.030 0.000 0.218 11 A C 2.369 180.054 177.584 0.168 0.000 1.181 11 A CA 1.957 54.063 52.037 0.117 0.000 0.627 11 A CB -0.503 18.567 19.000 0.118 0.000 0.818 11 A HN 0.274 nan 8.150 nan 0.000 0.445 12 R N 0.203 120.774 120.500 0.120 0.000 2.075 12 R HA 0.037 4.395 4.340 0.030 0.000 0.232 12 R C 1.688 178.090 176.300 0.170 0.000 1.126 12 R CA 1.507 57.705 56.100 0.163 0.000 0.963 12 R CB -0.561 29.859 30.300 0.200 0.000 0.858 12 R HN 0.544 nan 8.270 nan 0.000 0.435 13 I N 0.535 121.177 120.570 0.120 0.000 3.001 13 I HA -0.123 4.065 4.170 0.030 0.000 0.268 13 I C 0.886 177.228 176.117 0.375 0.000 1.267 13 I CA 1.371 62.790 61.300 0.198 0.000 1.472 13 I CB -0.331 37.719 38.000 0.084 0.000 1.089 13 I HN 0.250 nan 8.210 nan 0.000 0.468 14 S N -1.799 114.156 115.700 0.425 0.000 2.602 14 S HA 0.191 4.679 4.470 0.030 0.000 0.240 14 S C 0.436 175.403 174.600 0.612 0.000 0.992 14 S CA -0.562 57.956 58.200 0.530 0.000 0.971 14 S CB 0.311 63.842 63.200 0.551 0.000 0.855 14 S HN 0.169 nan 8.310 nan 0.000 0.481 15 S N 1.110 117.103 115.700 0.487 0.000 2.542 15 S HA 0.517 5.005 4.470 0.030 0.000 0.293 15 S C 0.934 175.491 174.600 -0.071 0.000 1.089 15 S CA -0.104 58.263 58.200 0.277 0.000 0.961 15 S CB 1.630 64.959 63.200 0.214 0.000 1.062 15 S HN 0.430 nan 8.310 nan 0.000 0.483 16 T N 0.129 114.604 114.554 -0.131 0.000 3.113 16 T HA 0.227 4.595 4.350 0.030 0.000 0.256 16 T C 0.598 175.219 174.700 -0.131 0.000 1.131 16 T CA 0.417 62.348 62.100 -0.282 0.000 1.074 16 T CB -0.428 68.335 68.868 -0.175 0.000 0.944 16 T HN 0.708 nan 8.240 nan 0.000 0.516 17 S N 0.819 116.495 115.700 -0.039 0.000 2.546 17 S HA 0.699 5.188 4.470 0.030 0.000 0.274 17 S C -3.326 171.292 174.600 0.029 0.000 1.121 17 S CA -1.644 56.551 58.200 -0.007 0.000 0.887 17 S CB 2.438 65.642 63.200 0.007 0.000 1.094 17 S HN 0.034 nan 8.310 nan 0.000 0.474 18 P HA 0.460 nan 4.420 nan 0.000 0.275 18 P C 0.885 178.200 177.300 0.025 0.000 1.266 18 P CA 0.692 63.807 63.100 0.024 0.000 0.793 18 P CB 0.130 31.820 31.700 -0.016 0.000 1.074 19 G N -1.323 107.479 108.800 0.003 0.000 2.141 19 G HA2 -0.161 3.817 3.960 0.030 0.000 0.242 19 G HA3 -0.161 3.817 3.960 0.030 0.000 0.242 19 G C 0.225 175.154 174.900 0.048 0.000 0.982 19 G CA 0.386 45.490 45.100 0.007 0.000 0.662 19 G HN 0.943 nan 8.290 nan 0.000 0.527 20 T N -2.452 112.151 114.554 0.083 0.000 2.949 20 T HA 0.760 5.128 4.350 0.030 0.000 0.287 20 T C 0.975 175.740 174.700 0.109 0.000 1.034 20 T CA 0.564 62.726 62.100 0.104 0.000 1.018 20 T CB 1.971 70.925 68.868 0.143 0.000 1.135 20 T HN 1.166 nan 8.240 nan 0.000 0.532 21 S N -1.159 114.595 115.700 0.089 0.000 2.847 21 S HA 0.281 4.769 4.470 0.030 0.000 0.254 21 S C 0.125 174.741 174.600 0.027 0.000 1.039 21 S CA -0.540 57.704 58.200 0.074 0.000 1.113 21 S CB -0.042 63.198 63.200 0.068 0.000 1.092 21 S HN 0.772 nan 8.310 nan 0.000 0.620 22 T N 2.853 117.390 114.554 -0.028 0.000 2.794 22 T HA 0.443 4.811 4.350 0.030 0.000 0.280 22 T C -1.474 173.034 174.700 -0.321 0.000 0.987 22 T CA -0.290 61.684 62.100 -0.211 0.000 0.993 22 T CB 0.917 69.574 68.868 -0.352 0.000 0.939 22 T HN 0.318 nan 8.240 nan 0.000 0.449 23 Y N 3.819 123.901 120.300 -0.363 0.000 2.341 23 Y HA 0.473 5.040 4.550 0.028 0.000 0.340 23 Y C -1.429 174.331 175.900 -0.233 0.000 0.997 23 Y CA -2.087 55.880 58.100 -0.220 0.000 1.149 23 Y CB 0.157 38.568 38.460 -0.082 0.000 1.171 23 Y HN 0.578 nan 8.280 nan 0.000 0.494 24 Y N 7.327 127.628 120.300 0.001 0.000 2.352 24 Y HA 0.512 5.082 4.550 0.032 0.000 0.339 24 Y C -0.964 174.729 175.900 -0.345 0.000 0.992 24 Y CA -0.883 57.167 58.100 -0.082 0.000 1.100 24 Y CB 1.107 39.704 38.460 0.228 0.000 1.192 24 Y HN 0.549 nan 8.280 nan 0.000 0.458 25 Y N -0.733 119.158 120.300 -0.682 0.000 2.592 25 Y HA 0.341 4.908 4.550 0.028 0.000 0.334 25 Y C -1.218 174.012 175.900 -1.116 0.000 1.136 25 Y CA -1.839 55.629 58.100 -1.053 0.000 1.042 25 Y CB 0.905 38.790 38.460 -0.958 0.000 1.325 25 Y HN 0.575 nan 8.280 nan 0.000 0.457 26 D N 2.911 122.814 120.400 -0.829 0.000 2.455 26 D HA -0.024 4.634 4.640 0.030 0.000 0.241 26 D C 0.708 176.974 176.300 -0.056 0.000 1.138 26 D CA 0.299 54.084 54.000 -0.359 0.000 0.877 26 D CB 1.162 41.916 40.800 -0.076 0.000 1.187 26 D HN 0.825 nan 8.370 nan 0.000 0.451 27 E N 2.043 122.182 120.200 -0.103 0.000 2.267 27 E HA -0.188 4.181 4.350 0.030 0.000 0.197 27 E C 1.861 178.509 176.600 0.080 0.000 0.998 27 E CA 0.739 57.128 56.400 -0.019 0.000 0.830 27 E CB -0.395 29.280 29.700 -0.042 0.000 0.751 27 E HN 0.548 nan 8.360 nan 0.000 0.491 28 S N 1.548 117.274 115.700 0.042 0.000 2.400 28 S HA -0.047 4.441 4.470 0.030 0.000 0.232 28 S C 1.672 176.312 174.600 0.067 0.000 1.025 28 S CA 1.169 59.381 58.200 0.021 0.000 0.993 28 S CB -0.474 62.697 63.200 -0.048 0.000 0.808 28 S HN 0.490 nan 8.310 nan 0.000 0.478 29 A N 0.444 123.369 122.820 0.175 0.000 2.799 29 A HA 0.104 4.442 4.320 0.030 0.000 0.287 29 A C 1.661 179.322 177.584 0.129 0.000 1.484 29 A CA 1.138 53.311 52.037 0.227 0.000 0.813 29 A CB -2.354 16.751 19.000 0.176 0.000 1.009 29 A HN 2.348 nan 8.150 nan 0.000 0.545 30 G N -2.201 106.655 108.800 0.093 0.000 2.148 30 G HA2 -0.258 3.720 3.960 0.030 0.000 0.254 30 G HA3 -0.258 3.720 3.960 0.030 0.000 0.254 30 G C 0.078 174.978 174.900 0.000 0.000 0.981 30 G CA 1.327 46.452 45.100 0.041 0.000 0.670 30 G HN 1.926 nan 8.290 nan 0.000 0.528 31 Q N -0.359 119.440 119.800 -0.001 0.000 2.315 31 Q HA 0.409 4.767 4.340 0.030 0.000 0.289 31 Q C 1.629 177.618 176.000 -0.019 0.000 1.044 31 Q CA 1.718 57.514 55.803 -0.012 0.000 0.920 31 Q CB 0.033 28.768 28.738 -0.005 0.000 1.214 31 Q HN 1.680 nan 8.270 nan 0.000 0.392 32 G N 2.192 110.980 108.800 -0.019 0.000 2.176 32 G HA2 -0.300 3.678 3.960 0.030 0.000 0.253 32 G HA3 -0.300 3.678 3.960 0.030 0.000 0.253 32 G C 0.016 174.912 174.900 -0.006 0.000 0.979 32 G CA 0.368 45.462 45.100 -0.011 0.000 0.641 32 G HN 0.982 nan 8.290 nan 0.000 0.530 33 S N -1.307 114.384 115.700 -0.014 0.000 2.722 33 S HA 0.802 5.290 4.470 0.030 0.000 0.292 33 S C -0.025 174.561 174.600 -0.023 0.000 1.135 33 S CA -0.174 58.024 58.200 -0.003 0.000 1.003 33 S CB 2.650 65.848 63.200 -0.003 0.000 1.067 33 S HN 0.948 nan 8.310 nan 0.000 0.546 34 c N 1.127 119.733 118.600 0.009 0.000 2.698 34 c HA 0.773 5.362 4.570 0.030 0.000 0.309 34 c C -0.706 173.383 174.090 -0.002 0.000 1.186 34 c CA -0.625 55.678 56.329 -0.043 0.000 1.474 34 c CB 1.149 43.763 42.510 0.173 0.000 2.020 34 c HN 0.763 nan 8.230 nan 0.000 0.474 35 V N 2.783 122.622 119.914 -0.125 0.000 2.483 35 V HA 0.360 4.498 4.120 0.030 0.000 0.297 35 V C -1.096 174.975 176.094 -0.037 0.000 1.027 35 V CA -0.563 61.730 62.300 -0.011 0.000 0.855 35 V CB 1.023 32.825 31.823 -0.036 0.000 0.995 35 V HN 0.786 nan 8.190 nan 0.000 0.424 36 Y N 3.119 123.480 120.300 0.102 0.000 2.316 36 Y HA 0.475 5.044 4.550 0.030 0.000 0.331 36 Y C 0.345 176.280 175.900 0.059 0.000 1.083 36 Y CA -0.342 57.840 58.100 0.136 0.000 1.206 36 Y CB 1.538 40.097 38.460 0.165 0.000 1.195 36 Y HN 0.379 nan 8.280 nan 0.000 0.497 37 V N 6.215 126.220 119.914 0.152 0.000 2.313 37 V HA 0.301 4.439 4.120 0.030 0.000 0.278 37 V C -0.146 175.998 176.094 0.084 0.000 1.017 37 V CA -0.790 61.549 62.300 0.066 0.000 0.823 37 V CB 0.710 32.511 31.823 -0.037 0.000 1.010 37 V HN 0.577 nan 8.190 nan 0.000 0.443 38 I N 5.180 125.806 120.570 0.093 0.000 2.291 38 I HA 0.506 4.694 4.170 0.030 0.000 0.290 38 I C 0.141 176.287 176.117 0.047 0.000 1.050 38 I CA 0.445 61.805 61.300 0.099 0.000 1.245 38 I CB 0.637 38.706 38.000 0.115 0.000 1.405 38 I HN 0.674 nan 8.210 nan 0.000 0.478 39 D N 2.451 122.862 120.400 0.019 0.000 4.359 39 D HA 0.022 4.680 4.640 0.030 0.000 0.344 39 D C 0.709 176.979 176.300 -0.050 0.000 1.642 39 D CA 0.089 54.051 54.000 -0.063 0.000 0.981 39 D CB 1.009 41.664 40.800 -0.242 0.000 1.479 39 D HN 0.377 nan 8.370 nan 0.000 0.647 40 T N -0.760 113.710 114.554 -0.140 0.000 3.129 40 T HA 0.510 4.878 4.350 0.030 0.000 0.251 40 T C 0.984 175.624 174.700 -0.100 0.000 1.117 40 T CA 1.110 63.149 62.100 -0.103 0.000 1.034 40 T CB 0.083 68.886 68.868 -0.108 0.000 0.968 40 T HN 0.848 nan 8.240 nan 0.000 0.526 41 G N 0.743 109.486 108.800 -0.095 0.000 2.434 41 G HA2 0.160 4.138 3.960 0.030 0.000 0.671 41 G HA3 0.160 4.138 3.960 0.030 0.000 0.671 41 G C -1.428 173.399 174.900 -0.121 0.000 1.280 41 G CA -0.690 44.360 45.100 -0.084 0.000 0.975 41 G HN 0.547 nan 8.290 nan 0.000 0.510 42 I N -0.092 120.407 120.570 -0.117 0.000 2.607 42 I HA 0.349 4.537 4.170 0.030 0.000 0.290 42 I C 0.055 176.124 176.117 -0.079 0.000 1.129 42 I CA -0.639 60.573 61.300 -0.147 0.000 1.042 42 I CB 2.337 40.162 38.000 -0.292 0.000 1.242 42 I HN 0.690 nan 8.210 nan 0.000 0.421 43 E N 4.869 125.080 120.200 0.020 0.000 1.791 43 E HA 0.241 4.609 4.350 0.030 0.000 0.263 43 E C 0.953 177.667 176.600 0.190 0.000 1.213 43 E CA -0.059 56.399 56.400 0.097 0.000 0.991 43 E CB 0.806 30.591 29.700 0.141 0.000 1.068 43 E HN 0.797 nan 8.360 nan 0.000 0.417 44 A N 3.041 125.892 122.820 0.052 0.000 2.070 44 A HA -0.164 4.175 4.320 0.030 0.000 0.220 44 A C 2.073 179.770 177.584 0.187 0.000 1.159 44 A CA 1.470 53.529 52.037 0.036 0.000 0.656 44 A CB -0.264 18.706 19.000 -0.050 0.000 0.800 44 A HN 0.629 nan 8.150 nan 0.000 0.453 45 S N -1.252 114.544 115.700 0.160 0.000 2.561 45 S HA -0.040 4.448 4.470 0.030 0.000 0.225 45 S C 0.628 175.327 174.600 0.165 0.000 0.977 45 S CA 0.057 58.334 58.200 0.128 0.000 0.926 45 S CB -0.787 62.451 63.200 0.064 0.000 0.769 45 S HN 0.690 nan 8.310 nan 0.000 0.533 46 H N 3.202 122.373 119.070 0.168 0.000 3.070 46 H HA 0.141 4.715 4.556 0.029 0.000 0.313 46 H C -1.670 173.659 175.328 0.001 0.000 0.997 46 H CA -1.163 54.922 56.048 0.062 0.000 1.438 46 H CB 0.774 30.526 29.762 -0.017 0.000 1.455 46 H HN 0.057 nan 8.280 nan 0.000 0.575 47 P HA -0.210 nan 4.420 nan 0.000 0.218 47 P C 1.071 178.434 177.300 0.106 0.000 1.146 47 P CA 1.130 64.295 63.100 0.107 0.000 0.813 47 P CB 0.282 32.007 31.700 0.042 0.000 0.778 48 E N -1.774 118.512 120.200 0.143 0.000 2.265 48 E HA -0.120 4.248 4.350 0.030 0.000 0.196 48 E C 1.352 177.780 176.600 -0.287 0.000 0.996 48 E CA 0.960 57.241 56.400 -0.198 0.000 0.832 48 E CB -0.405 28.985 29.700 -0.517 0.000 0.756 48 E HN 0.370 nan 8.360 nan 0.000 0.491 49 F N 0.382 120.348 119.950 0.027 0.000 2.698 49 F HA 0.107 4.653 4.527 0.033 0.000 0.295 49 F C 0.941 176.728 175.800 -0.021 0.000 1.124 49 F CA 0.197 58.182 58.000 -0.025 0.000 1.426 49 F CB 0.115 39.096 39.000 -0.032 0.000 1.120 49 F HN -0.078 nan 8.300 nan 0.000 0.583 50 E N -0.608 119.678 120.200 0.143 0.000 2.971 50 E HA -0.266 4.102 4.350 0.030 0.000 0.278 50 E C 1.433 178.073 176.600 0.067 0.000 1.009 50 E CA 0.305 56.751 56.400 0.078 0.000 0.862 50 E CB -1.843 27.884 29.700 0.045 0.000 1.436 50 E HN 0.584 nan 8.360 nan 0.000 0.434 51 G N -0.047 108.804 108.800 0.086 0.000 2.179 51 G HA2 -0.394 3.584 3.960 0.030 0.000 0.260 51 G HA3 -0.394 3.584 3.960 0.030 0.000 0.260 51 G C 0.656 175.562 174.900 0.010 0.000 0.977 51 G CA 0.553 45.680 45.100 0.046 0.000 0.641 51 G HN 0.353 nan 8.290 nan 0.000 0.533 52 R N 0.149 120.653 120.500 0.007 0.000 2.317 52 R HA 0.528 4.886 4.340 0.030 0.000 0.208 52 R C 1.218 177.410 176.300 -0.180 0.000 0.914 52 R CA 0.726 56.783 56.100 -0.073 0.000 1.060 52 R CB 0.416 30.680 30.300 -0.059 0.000 1.015 52 R HN 0.554 nan 8.270 nan 0.000 0.498 53 A N 0.947 123.665 122.820 -0.169 0.000 2.325 53 A HA 0.516 4.854 4.320 0.030 0.000 0.333 53 A C -0.779 176.697 177.584 -0.180 0.000 1.155 53 A CA -0.379 51.466 52.037 -0.321 0.000 0.814 53 A CB 1.325 19.936 19.000 -0.648 0.000 1.206 53 A HN 0.112 nan 8.150 nan 0.000 0.482 54 Q N 1.202 120.913 119.800 -0.149 0.000 2.320 54 Q HA 0.330 4.688 4.340 0.030 0.000 0.272 54 Q C -1.363 174.642 176.000 0.009 0.000 1.023 54 Q CA -0.822 54.971 55.803 -0.016 0.000 0.855 54 Q CB 2.008 30.812 28.738 0.110 0.000 1.367 54 Q HN 0.742 nan 8.270 nan 0.000 0.406 55 M N 2.709 122.304 119.600 -0.008 0.000 2.200 55 M HA 0.092 4.590 4.480 0.030 0.000 0.355 55 M C 0.811 177.124 176.300 0.023 0.000 1.283 55 M CA 0.288 55.586 55.300 -0.003 0.000 1.124 55 M CB 0.823 33.404 32.600 -0.031 0.000 1.625 55 M HN 0.691 nan 8.290 nan 0.000 0.463 56 V N 0.359 120.299 119.914 0.042 0.000 3.612 56 V HA 0.423 4.561 4.120 0.030 0.000 0.268 56 V C 0.172 176.224 176.094 -0.069 0.000 1.365 56 V CA 0.210 62.543 62.300 0.054 0.000 1.044 56 V CB 0.237 32.147 31.823 0.145 0.000 0.820 56 V HN 0.803 nan 8.190 nan 0.000 0.444 57 K N -0.020 120.258 120.400 -0.205 0.000 2.557 57 K HA 0.663 5.002 4.320 0.030 0.000 0.261 57 K C -1.078 175.283 176.600 -0.399 0.000 0.932 57 K CA 0.418 56.398 56.287 -0.512 0.000 0.829 57 K CB 2.147 33.941 32.500 -1.176 0.000 1.358 57 K HN 0.240 nan 8.250 nan 0.000 0.430 58 T N 2.374 116.632 114.554 -0.492 0.000 2.900 58 T HA 0.501 4.869 4.350 0.030 0.000 0.303 58 T C -1.014 173.306 174.700 -0.634 0.000 1.142 58 T CA -0.298 61.596 62.100 -0.344 0.000 1.007 58 T CB 0.550 69.342 68.868 -0.127 0.000 1.156 58 T HN 0.488 nan 8.240 nan 0.000 0.490 59 Y N 1.391 121.508 120.300 -0.305 0.000 2.584 59 Y HA 0.445 5.013 4.550 0.030 0.000 0.254 59 Y C -0.348 174.974 175.900 -0.963 0.000 1.177 59 Y CA -0.564 57.175 58.100 -0.601 0.000 1.216 59 Y CB 0.378 38.450 38.460 -0.646 0.000 1.172 59 Y HN 0.507 nan 8.280 nan 0.000 0.529 60 Y N -3.219 116.903 120.300 -0.297 0.000 2.686 60 Y HA 0.259 4.827 4.550 0.031 0.000 0.330 60 Y C 0.382 175.893 175.900 -0.649 0.000 1.082 60 Y CA -1.821 55.915 58.100 -0.607 0.000 1.158 60 Y CB 0.214 38.626 38.460 -0.080 0.000 1.333 60 Y HN -0.125 nan 8.280 nan 0.000 0.519 61 Y N -1.024 119.375 120.300 0.165 0.000 2.509 61 Y HA 0.122 4.690 4.550 0.030 0.000 0.293 61 Y C 1.111 177.038 175.900 0.045 0.000 1.133 61 Y CA 0.439 58.580 58.100 0.069 0.000 1.283 61 Y CB -0.065 38.434 38.460 0.064 0.000 1.001 61 Y HN 0.283 nan 8.280 nan 0.000 0.555 62 S N -0.860 114.944 115.700 0.173 0.000 2.595 62 S HA 0.415 4.904 4.470 0.030 0.000 0.281 62 S C 0.716 175.345 174.600 0.049 0.000 1.117 62 S CA -0.236 58.014 58.200 0.085 0.000 0.873 62 S CB 1.201 64.452 63.200 0.084 0.000 1.108 62 S HN 0.145 nan 8.310 nan 0.000 0.477 63 S N 0.860 116.563 115.700 0.006 0.000 2.556 63 S HA 0.125 4.613 4.470 0.030 0.000 0.216 63 S C 0.719 175.311 174.600 -0.014 0.000 0.970 63 S CA -0.171 58.021 58.200 -0.014 0.000 0.912 63 S CB -0.355 62.818 63.200 -0.044 0.000 0.790 63 S HN 0.886 nan 8.310 nan 0.000 0.504 64 R N 1.093 121.589 120.500 -0.007 0.000 2.643 64 R HA 0.342 4.700 4.340 0.030 0.000 0.270 64 R C -0.581 175.695 176.300 -0.040 0.000 1.061 64 R CA -0.271 55.817 56.100 -0.019 0.000 1.107 64 R CB -0.852 29.442 30.300 -0.010 0.000 0.999 64 R HN 0.338 nan 8.270 nan 0.000 0.460 65 D N 1.075 121.437 120.400 -0.063 0.000 2.374 65 D HA 0.214 4.872 4.640 0.030 0.000 0.240 65 D C 1.103 177.337 176.300 -0.110 0.000 1.229 65 D CA 0.165 54.103 54.000 -0.104 0.000 0.895 65 D CB 0.513 41.229 40.800 -0.140 0.000 1.046 65 D HN 0.793 nan 8.370 nan 0.000 0.498 66 G N 3.555 112.299 108.800 -0.093 0.000 3.141 66 G HA2 -0.144 3.834 3.960 0.030 0.000 0.218 66 G HA3 -0.144 3.834 3.960 0.030 0.000 0.218 66 G C 1.099 175.947 174.900 -0.087 0.000 1.170 66 G CA -0.253 44.802 45.100 -0.074 0.000 0.769 66 G HN 0.485 nan 8.290 nan 0.000 0.546 67 N N -0.093 118.520 118.700 -0.145 0.000 2.646 67 N HA 0.148 4.907 4.740 0.030 0.000 0.214 67 N C 1.731 177.013 175.510 -0.379 0.000 1.042 67 N CA 1.581 54.550 53.050 -0.136 0.000 0.925 67 N CB 0.568 39.008 38.487 -0.079 0.000 1.383 67 N HN 0.292 nan 8.380 nan 0.000 0.439 68 G N 0.133 108.533 108.800 -0.667 0.000 2.391 68 G HA2 -0.275 3.703 3.960 0.030 0.000 0.204 68 G HA3 -0.275 3.703 3.960 0.030 0.000 0.204 68 G C 0.939 175.144 174.900 -1.159 0.000 1.012 68 G CA 0.710 44.865 45.100 -1.574 0.000 0.651 68 G HN 0.594 nan 8.290 nan 0.000 0.494 69 H N 1.270 119.967 119.070 -0.622 0.000 2.321 69 H HA 0.096 4.669 4.556 0.030 0.000 0.300 69 H C 2.590 177.873 175.328 -0.076 0.000 1.087 69 H CA 3.019 58.963 56.048 -0.173 0.000 1.319 69 H CB -0.822 28.917 29.762 -0.039 0.000 1.379 69 H HN 0.509 nan 8.280 nan 0.000 0.501 70 G N -0.875 107.654 108.800 -0.452 0.000 2.422 70 G HA2 -0.262 3.716 3.960 0.030 0.000 0.218 70 G HA3 -0.262 3.716 3.960 0.030 0.000 0.218 70 G C 1.767 176.559 174.900 -0.179 0.000 1.146 70 G CA 1.284 46.161 45.100 -0.372 0.000 0.769 70 G HN 0.521 nan 8.290 nan 0.000 0.547 71 T N -0.446 114.015 114.554 -0.155 0.000 2.821 71 T HA -0.086 4.282 4.350 0.030 0.000 0.267 71 T C 2.005 176.759 174.700 0.089 0.000 1.046 71 T CA 1.117 63.211 62.100 -0.009 0.000 1.139 71 T CB -0.342 68.497 68.868 -0.048 0.000 0.871 71 T HN 0.393 nan 8.240 nan 0.000 0.454 72 H N 0.272 119.337 119.070 -0.010 0.000 2.321 72 H HA -0.092 4.481 4.556 0.028 0.000 0.300 72 H C 2.402 177.764 175.328 0.057 0.000 1.087 72 H CA 1.647 57.760 56.048 0.107 0.000 1.319 72 H CB -0.447 29.503 29.762 0.313 0.000 1.379 72 H HN 0.343 nan 8.280 nan 0.000 0.501 73 C N 0.903 120.308 119.300 0.175 0.000 2.413 73 C HA -0.113 4.365 4.460 0.030 0.000 0.276 73 C C 3.239 178.229 174.990 0.001 0.000 1.236 73 C CA 1.083 60.151 59.018 0.082 0.000 1.735 73 C CB -1.286 26.471 27.740 0.028 0.000 2.031 73 C HN 0.702 nan 8.230 nan 0.000 0.474 74 A N 0.716 123.534 122.820 -0.005 0.000 1.940 74 A HA 0.020 4.359 4.320 0.030 0.000 0.219 74 A C 2.393 180.061 177.584 0.140 0.000 1.176 74 A CA 2.121 54.150 52.037 -0.015 0.000 0.631 74 A CB -1.205 17.698 19.000 -0.163 0.000 0.814 74 A HN 0.583 nan 8.150 nan 0.000 0.446 75 G N -1.350 107.556 108.800 0.175 0.000 2.422 75 G HA2 -0.141 3.837 3.960 0.030 0.000 0.218 75 G HA3 -0.141 3.837 3.960 0.030 0.000 0.218 75 G C 1.526 176.376 174.900 -0.084 0.000 1.146 75 G CA 1.597 46.720 45.100 0.038 0.000 0.769 75 G HN 0.437 nan 8.290 nan 0.000 0.547 76 T N 0.549 115.004 114.554 -0.164 0.000 2.904 76 T HA -0.023 4.345 4.350 0.030 0.000 0.267 76 T C 2.568 177.113 174.700 -0.258 0.000 1.059 76 T CA 0.918 62.847 62.100 -0.285 0.000 1.137 76 T CB -0.026 68.627 68.868 -0.358 0.000 0.879 76 T HN 0.080 nan 8.240 nan 0.000 0.467 77 V N 0.645 120.474 119.914 -0.141 0.000 2.270 77 V HA 0.073 4.212 4.120 0.030 0.000 0.245 77 V C 2.201 178.238 176.094 -0.095 0.000 1.043 77 V CA 1.920 64.155 62.300 -0.108 0.000 1.014 77 V CB -0.529 31.253 31.823 -0.069 0.000 0.645 77 V HN 0.588 nan 8.190 nan 0.000 0.447 78 G N -0.512 108.262 108.800 -0.044 0.000 4.956 78 G HA2 0.198 4.176 3.960 0.030 0.000 0.263 78 G HA3 0.198 4.176 3.960 0.030 0.000 0.263 78 G C 0.196 175.122 174.900 0.043 0.000 0.958 78 G CA 0.549 45.635 45.100 -0.023 0.000 0.749 78 G HN 0.520 nan 8.290 nan 0.000 0.356 79 S N -0.410 115.310 115.700 0.034 0.000 2.593 79 S HA 0.279 4.768 4.470 0.030 0.000 0.269 79 S C 1.482 176.010 174.600 -0.119 0.000 1.334 79 S CA -0.251 57.906 58.200 -0.072 0.000 1.015 79 S CB 2.077 65.138 63.200 -0.231 0.000 0.912 79 S HN 0.312 nan 8.310 nan 0.000 0.541 80 R N 0.731 121.150 120.500 -0.135 0.000 2.091 80 R HA -0.118 4.240 4.340 0.030 0.000 0.238 80 R C 1.587 177.756 176.300 -0.218 0.000 1.136 80 R CA 2.139 58.158 56.100 -0.135 0.000 0.959 80 R CB -0.974 29.265 30.300 -0.101 0.000 0.856 80 R HN 0.849 nan 8.270 nan 0.000 0.437 81 T N -0.959 113.374 114.554 -0.369 0.000 2.983 81 T HA 0.011 4.380 4.350 0.030 0.000 0.250 81 T C 0.692 174.954 174.700 -0.730 0.000 1.037 81 T CA 0.811 62.525 62.100 -0.644 0.000 1.142 81 T CB -0.019 68.221 68.868 -1.048 0.000 0.876 81 T HN 0.306 nan 8.240 nan 0.000 0.455 82 Y N 1.156 121.334 120.300 -0.203 0.000 2.467 82 Y HA 0.524 5.088 4.550 0.024 0.000 0.250 82 Y C 1.362 177.082 175.900 -0.300 0.000 1.155 82 Y CA -1.186 56.766 58.100 -0.246 0.000 1.249 82 Y CB 0.172 38.469 38.460 -0.272 0.000 1.146 82 Y HN 0.121 nan 8.280 nan 0.000 0.524 83 G N -0.426 108.261 108.800 -0.189 0.000 2.389 83 G HA2 0.402 4.380 3.960 0.030 0.000 0.317 83 G HA3 0.402 4.380 3.960 0.030 0.000 0.317 83 G C 0.579 175.308 174.900 -0.285 0.000 1.137 83 G CA -0.383 44.589 45.100 -0.214 0.000 0.870 83 G HN 0.024 nan 8.290 nan 0.000 0.496 84 V N 1.547 121.282 119.914 -0.299 0.000 2.323 84 V HA 0.054 4.192 4.120 0.030 0.000 0.244 84 V C 1.939 177.943 176.094 -0.149 0.000 1.041 84 V CA 2.065 64.201 62.300 -0.273 0.000 1.025 84 V CB -0.386 31.306 31.823 -0.219 0.000 0.656 84 V HN 0.820 nan 8.190 nan 0.000 0.451 85 A N -0.286 122.471 122.820 -0.105 0.000 2.654 85 A HA 0.408 4.746 4.320 0.030 0.000 0.345 85 A C 0.859 178.404 177.584 -0.065 0.000 1.368 85 A CA -0.450 51.566 52.037 -0.035 0.000 0.895 85 A CB 0.129 19.143 19.000 0.023 0.000 1.143 85 A HN 0.405 nan 8.150 nan 0.000 0.490 86 K N 0.323 120.657 120.400 -0.110 0.000 2.504 86 K HA -0.014 4.324 4.320 0.030 0.000 0.195 86 K C 0.441 177.019 176.600 -0.036 0.000 1.036 86 K CA 0.855 57.086 56.287 -0.094 0.000 0.984 86 K CB 0.162 32.575 32.500 -0.145 0.000 0.788 86 K HN 0.370 nan 8.250 nan 0.000 0.488 87 K N -0.139 120.251 120.400 -0.017 0.000 2.469 87 K HA 0.090 4.428 4.320 0.030 0.000 0.204 87 K C 0.008 176.586 176.600 -0.035 0.000 1.047 87 K CA -0.013 56.267 56.287 -0.012 0.000 1.072 87 K CB 1.288 33.794 32.500 0.010 0.000 0.863 87 K HN -0.095 nan 8.250 nan 0.000 0.530 88 T N 0.993 115.517 114.554 -0.051 0.000 2.813 88 T HA 0.106 4.475 4.350 0.030 0.000 0.297 88 T C -0.284 174.318 174.700 -0.164 0.000 1.036 88 T CA -0.255 61.791 62.100 -0.090 0.000 1.044 88 T CB 0.482 69.300 68.868 -0.083 0.000 0.993 88 T HN -0.006 nan 8.240 nan 0.000 0.535 89 Q N 2.685 122.331 119.800 -0.256 0.000 2.256 89 Q HA 0.402 4.760 4.340 0.030 0.000 0.254 89 Q C -0.657 174.910 176.000 -0.721 0.000 0.916 89 Q CA -0.219 55.301 55.803 -0.470 0.000 0.932 89 Q CB 1.462 29.889 28.738 -0.518 0.000 1.207 89 Q HN 0.554 nan 8.270 nan 0.000 0.426 90 L N 3.351 124.140 121.223 -0.722 0.000 2.307 90 L HA 0.490 4.848 4.340 0.030 0.000 0.284 90 L C -0.749 175.638 176.870 -0.805 0.000 1.023 90 L CA -0.525 53.919 54.840 -0.660 0.000 0.810 90 L CB 0.617 42.384 42.059 -0.486 0.000 1.231 90 L HN 0.394 nan 8.230 nan 0.000 0.423 91 F N 0.902 120.641 119.950 -0.352 0.000 2.477 91 F HA 0.566 5.112 4.527 0.031 0.000 0.335 91 F C 0.762 176.451 175.800 -0.185 0.000 1.130 91 F CA -1.044 56.745 58.000 -0.353 0.000 0.948 91 F CB 1.844 40.409 39.000 -0.726 0.000 1.154 91 F HN 0.370 nan 8.300 nan 0.000 0.439 92 G N 1.968 110.803 108.800 0.059 0.000 2.338 92 G HA2 0.548 4.526 3.960 0.030 0.000 0.298 92 G HA3 0.548 4.526 3.960 0.030 0.000 0.298 92 G C -1.406 173.551 174.900 0.095 0.000 1.140 92 G CA -0.557 44.562 45.100 0.031 0.000 0.860 92 G HN 0.456 nan 8.290 nan 0.000 0.470 93 V N 2.752 122.737 119.914 0.118 0.000 2.349 93 V HA 0.300 4.438 4.120 0.030 0.000 0.284 93 V C 0.199 176.349 176.094 0.094 0.000 1.014 93 V CA -0.958 61.405 62.300 0.105 0.000 0.826 93 V CB 1.467 33.422 31.823 0.220 0.000 1.009 93 V HN 0.799 nan 8.190 nan 0.000 0.431 94 K N 3.978 124.422 120.400 0.073 0.000 2.183 94 K HA 0.284 4.622 4.320 0.030 0.000 0.272 94 K C 0.817 177.627 176.600 0.350 0.000 1.113 94 K CA -0.203 56.171 56.287 0.146 0.000 0.949 94 K CB 0.866 33.434 32.500 0.112 0.000 1.365 94 K HN 0.666 nan 8.250 nan 0.000 0.420 95 V N 2.189 122.282 119.914 0.298 0.000 3.506 95 V HA 0.237 4.376 4.120 0.030 0.000 0.263 95 V C 0.304 176.623 176.094 0.375 0.000 1.203 95 V CA -0.012 62.477 62.300 0.314 0.000 1.133 95 V CB -0.395 31.498 31.823 0.117 0.000 0.802 95 V HN 0.426 nan 8.190 nan 0.000 0.459 96 L N 2.400 123.757 121.223 0.222 0.000 2.329 96 L HA 0.557 4.916 4.340 0.030 0.000 0.279 96 L C -0.054 176.637 176.870 -0.298 0.000 1.014 96 L CA -0.853 54.015 54.840 0.046 0.000 0.814 96 L CB 1.659 43.745 42.059 0.045 0.000 1.257 96 L HN 0.298 nan 8.230 nan 0.000 0.424 97 D N 0.007 120.089 120.400 -0.530 0.000 2.380 97 D HA -0.029 4.630 4.640 0.030 0.000 0.254 97 D C 0.303 176.419 176.300 -0.307 0.000 1.288 97 D CA -0.347 53.214 54.000 -0.731 0.000 1.008 97 D CB 0.601 41.069 40.800 -0.553 0.000 1.099 97 D HN 0.368 nan 8.370 nan 0.000 0.537 98 D N -1.555 118.711 120.400 -0.223 0.000 2.371 98 D HA -0.046 4.612 4.640 0.030 0.000 0.221 98 D C 0.460 176.719 176.300 -0.068 0.000 0.986 98 D CA 0.511 54.440 54.000 -0.118 0.000 0.899 98 D CB -0.471 40.278 40.800 -0.084 0.000 0.902 98 D HN 0.438 nan 8.370 nan 0.000 0.530 99 N N -0.587 118.071 118.700 -0.069 0.000 2.280 99 N HA 0.174 4.932 4.740 0.030 0.000 0.192 99 N C 1.079 176.576 175.510 -0.022 0.000 1.109 99 N CA 0.314 53.344 53.050 -0.034 0.000 0.855 99 N CB 0.931 39.400 38.487 -0.031 0.000 0.974 99 N HN 0.052 nan 8.380 nan 0.000 0.482 100 G N 0.136 108.923 108.800 -0.023 0.000 2.143 100 G HA2 -0.271 3.707 3.960 0.030 0.000 0.248 100 G HA3 -0.271 3.707 3.960 0.030 0.000 0.248 100 G C -0.147 174.760 174.900 0.011 0.000 0.991 100 G CA 0.087 45.202 45.100 0.025 0.000 0.689 100 G HN 0.308 nan 8.290 nan 0.000 0.522 101 S N -0.554 115.135 115.700 -0.018 0.000 2.549 101 S HA 0.845 5.333 4.470 0.030 0.000 0.297 101 S C 0.393 175.011 174.600 0.031 0.000 1.115 101 S CA 0.043 58.241 58.200 -0.004 0.000 1.059 101 S CB 2.091 65.285 63.200 -0.011 0.000 1.046 101 S HN 1.555 nan 8.310 nan 0.000 0.506 102 G N 1.254 110.081 108.800 0.045 0.000 2.746 102 G HA2 0.533 4.511 3.960 0.030 0.000 0.297 102 G HA3 0.533 4.511 3.960 0.030 0.000 0.297 102 G C -1.842 173.074 174.900 0.027 0.000 1.426 102 G CA -0.920 44.244 45.100 0.105 0.000 0.989 102 G HN 0.521 nan 8.290 nan 0.000 0.520 103 Q N 0.678 120.501 119.800 0.038 0.000 2.340 103 Q HA 0.285 4.644 4.340 0.030 0.000 0.249 103 Q C 0.434 176.462 176.000 0.047 0.000 0.957 103 Q CA -0.646 55.151 55.803 -0.009 0.000 0.882 103 Q CB 1.071 29.810 28.738 0.002 0.000 1.235 103 Q HN 0.551 nan 8.270 nan 0.000 0.439 104 Y N 0.639 120.920 120.300 -0.031 0.000 2.256 104 Y HA -0.243 4.325 4.550 0.030 0.000 0.288 104 Y C 2.394 178.246 175.900 -0.080 0.000 1.155 104 Y CA 1.442 59.513 58.100 -0.049 0.000 1.203 104 Y CB -0.454 37.980 38.460 -0.044 0.000 0.980 104 Y HN 0.765 nan 8.280 nan 0.000 0.530 105 S N -1.150 114.594 115.700 0.073 0.000 2.402 105 S HA -0.154 4.334 4.470 0.030 0.000 0.229 105 S C 2.083 176.604 174.600 -0.131 0.000 1.021 105 S CA 1.802 59.985 58.200 -0.029 0.000 0.974 105 S CB -0.276 62.904 63.200 -0.033 0.000 0.800 105 S HN 0.518 nan 8.310 nan 0.000 0.484 106 T N 2.115 116.564 114.554 -0.174 0.000 2.812 106 T HA 0.119 4.488 4.350 0.030 0.000 0.264 106 T C 1.700 176.171 174.700 -0.381 0.000 1.042 106 T CA 1.219 63.070 62.100 -0.414 0.000 1.140 106 T CB -0.283 68.373 68.868 -0.354 0.000 0.870 106 T HN 0.372 nan 8.240 nan 0.000 0.445 107 I N 0.697 121.192 120.570 -0.125 0.000 2.208 107 I HA -0.165 4.023 4.170 0.030 0.000 0.245 107 I C 2.198 178.271 176.117 -0.073 0.000 1.097 107 I CA 1.364 62.639 61.300 -0.042 0.000 1.363 107 I CB -0.388 37.672 38.000 0.100 0.000 1.051 107 I HN 0.213 nan 8.210 nan 0.000 0.413 108 I N 0.649 121.169 120.570 -0.084 0.000 2.179 108 I HA -0.302 3.887 4.170 0.030 0.000 0.242 108 I C 2.802 178.872 176.117 -0.079 0.000 1.088 108 I CA 1.433 62.682 61.300 -0.085 0.000 1.357 108 I CB -0.492 37.454 38.000 -0.089 0.000 1.051 108 I HN 0.185 nan 8.210 nan 0.000 0.409 109 A N 0.867 123.604 122.820 -0.138 0.000 1.908 109 A HA -0.186 4.152 4.320 0.030 0.000 0.218 109 A C 2.438 180.044 177.584 0.036 0.000 1.181 109 A CA 2.072 54.054 52.037 -0.092 0.000 0.627 109 A CB -1.549 17.318 19.000 -0.222 0.000 0.818 109 A HN 0.487 nan 8.150 nan 0.000 0.445 110 G N -0.902 107.863 108.800 -0.059 0.000 2.422 110 G HA2 -0.230 3.749 3.960 0.030 0.000 0.218 110 G HA3 -0.230 3.749 3.960 0.030 0.000 0.218 110 G C 1.647 176.653 174.900 0.176 0.000 1.146 110 G CA 1.200 46.401 45.100 0.168 0.000 0.769 110 G HN 0.475 nan 8.290 nan 0.000 0.547 111 M N 0.419 120.057 119.600 0.064 0.000 2.099 111 M HA -0.032 4.467 4.480 0.030 0.000 0.262 111 M C 2.051 178.354 176.300 0.006 0.000 1.067 111 M CA 1.332 56.645 55.300 0.022 0.000 1.124 111 M CB -0.259 32.332 32.600 -0.015 0.000 1.353 111 M HN 0.071 nan 8.290 nan 0.000 0.410 112 D N -0.074 120.340 120.400 0.023 0.000 2.178 112 D HA -0.133 4.525 4.640 0.030 0.000 0.202 112 D C 1.657 177.966 176.300 0.015 0.000 0.974 112 D CA 1.008 55.009 54.000 0.002 0.000 0.841 112 D CB -0.289 40.515 40.800 0.007 0.000 0.953 112 D HN 0.295 nan 8.370 nan 0.000 0.478 113 F N 1.545 121.477 119.950 -0.031 0.000 2.095 113 F HA -0.247 4.298 4.527 0.030 0.000 0.298 113 F C 2.150 177.877 175.800 -0.121 0.000 1.104 113 F CA 1.202 59.184 58.000 -0.031 0.000 1.232 113 F CB -0.198 38.832 39.000 0.050 0.000 0.987 113 F HN -0.224 nan 8.300 nan 0.000 0.475 114 V N 0.768 120.564 119.914 -0.197 0.000 2.343 114 V HA -0.291 3.847 4.120 0.030 0.000 0.247 114 V C 2.782 178.562 176.094 -0.524 0.000 1.051 114 V CA 1.664 63.617 62.300 -0.579 0.000 1.036 114 V CB -1.591 29.890 31.823 -0.570 0.000 0.654 114 V HN 0.524 nan 8.190 nan 0.000 0.451 115 A N -0.751 121.887 122.820 -0.303 0.000 1.940 115 A HA -0.257 4.081 4.320 0.030 0.000 0.219 115 A C 2.544 179.990 177.584 -0.230 0.000 1.176 115 A CA 2.459 54.363 52.037 -0.221 0.000 0.631 115 A CB -0.596 18.322 19.000 -0.136 0.000 0.814 115 A HN 0.497 nan 8.150 nan 0.000 0.446 116 S N -0.986 114.546 115.700 -0.281 0.000 2.387 116 S HA -0.112 4.376 4.470 0.030 0.000 0.221 116 S C 1.776 176.171 174.600 -0.342 0.000 1.041 116 S CA 1.237 59.280 58.200 -0.263 0.000 0.959 116 S CB -0.359 62.703 63.200 -0.229 0.000 0.843 116 S HN 0.605 nan 8.310 nan 0.000 0.488 117 D N 1.457 121.508 120.400 -0.583 0.000 2.218 117 D HA -0.150 4.508 4.640 0.030 0.000 0.204 117 D C 1.980 178.112 176.300 -0.281 0.000 0.976 117 D CA 1.347 54.997 54.000 -0.584 0.000 0.853 117 D CB -0.145 40.007 40.800 -1.079 0.000 0.939 117 D HN 0.679 nan 8.370 nan 0.000 0.481 118 K N -0.163 120.101 120.400 -0.226 0.000 2.211 118 K HA -0.162 4.176 4.320 0.030 0.000 0.204 118 K C 1.352 177.915 176.600 -0.062 0.000 1.047 118 K CA 1.559 57.820 56.287 -0.043 0.000 0.935 118 K CB -0.449 32.031 32.500 -0.032 0.000 0.728 118 K HN 0.159 nan 8.250 nan 0.000 0.452 119 N N 0.549 119.184 118.700 -0.108 0.000 2.550 119 N HA -0.023 4.735 4.740 0.030 0.000 0.186 119 N C 0.527 175.987 175.510 -0.084 0.000 1.110 119 N CA 0.422 53.422 53.050 -0.083 0.000 0.912 119 N CB 0.087 38.520 38.487 -0.089 0.000 0.968 119 N HN 0.277 nan 8.380 nan 0.000 0.448 120 N N 0.182 118.814 118.700 -0.113 0.000 2.230 120 N HA 0.097 4.855 4.740 0.030 0.000 0.202 120 N C -0.468 174.974 175.510 -0.114 0.000 1.119 120 N CA 0.258 53.243 53.050 -0.109 0.000 0.851 120 N CB 0.563 38.971 38.487 -0.132 0.000 0.990 120 N HN 0.097 nan 8.380 nan 0.000 0.497 121 R N 0.413 120.853 120.500 -0.101 0.000 2.854 121 R HA 0.334 4.693 4.340 0.030 0.000 0.271 121 R C -0.611 175.700 176.300 0.018 0.000 0.996 121 R CA -0.722 55.331 56.100 -0.078 0.000 0.961 121 R CB 0.474 30.666 30.300 -0.180 0.000 1.182 121 R HN -0.105 nan 8.270 nan 0.000 0.479 122 N N 0.166 118.905 118.700 0.065 0.000 2.500 122 N HA 0.207 4.965 4.740 0.030 0.000 0.236 122 N C -1.106 174.456 175.510 0.086 0.000 1.022 122 N CA -0.045 53.042 53.050 0.061 0.000 0.935 122 N CB 0.362 38.877 38.487 0.047 0.000 1.147 122 N HN 0.432 nan 8.380 nan 0.000 0.512 123 c N 4.974 123.617 118.600 0.071 0.000 3.465 123 c HA 0.273 4.861 4.570 0.030 0.000 0.193 123 c C -1.028 173.086 174.090 0.039 0.000 1.515 123 c CA -0.960 55.413 56.329 0.073 0.000 1.340 123 c CB 0.529 43.110 42.510 0.118 0.000 1.928 123 c HN 0.624 nan 8.230 nan 0.000 0.510 124 P HA -0.145 nan 4.420 nan 0.000 0.219 124 P C 1.227 178.527 177.300 0.001 0.000 1.146 124 P CA 1.521 64.626 63.100 0.009 0.000 0.808 124 P CB 0.272 31.974 31.700 0.002 0.000 0.779 125 K N -0.578 119.821 120.400 -0.001 0.000 2.426 125 K HA 0.302 4.641 4.320 0.030 0.000 0.193 125 K C 1.323 177.919 176.600 -0.006 0.000 1.028 125 K CA 0.563 56.842 56.287 -0.013 0.000 1.047 125 K CB 0.122 32.606 32.500 -0.025 0.000 0.821 125 K HN 0.294 nan 8.250 nan 0.000 0.513 126 G N -0.113 108.696 108.800 0.015 0.000 2.357 126 G HA2 -0.037 3.942 3.960 0.030 0.000 0.643 126 G HA3 -0.037 3.942 3.960 0.030 0.000 0.643 126 G C -1.564 173.372 174.900 0.059 0.000 1.358 126 G CA -0.930 44.187 45.100 0.027 0.000 0.986 126 G HN -0.118 nan 8.290 nan 0.000 0.620 127 V N -0.319 119.641 119.914 0.076 0.000 2.604 127 V HA 0.808 4.947 4.120 0.030 0.000 0.305 127 V C 0.162 176.328 176.094 0.120 0.000 1.043 127 V CA -0.748 61.633 62.300 0.136 0.000 0.888 127 V CB 1.688 33.613 31.823 0.169 0.000 0.995 127 V HN 1.039 nan 8.190 nan 0.000 0.429 128 V N 2.297 122.307 119.914 0.160 0.000 2.914 128 V HA 0.943 5.081 4.120 0.030 0.000 0.314 128 V C -0.062 176.145 176.094 0.188 0.000 1.084 128 V CA -0.638 61.740 62.300 0.130 0.000 0.963 128 V CB 2.060 33.939 31.823 0.094 0.000 1.025 128 V HN 1.062 nan 8.190 nan 0.000 0.432 129 A N 1.746 124.645 122.820 0.132 0.000 2.356 129 A HA 0.811 5.150 4.320 0.030 0.000 0.310 129 A C -0.506 177.139 177.584 0.102 0.000 1.075 129 A CA -0.506 51.619 52.037 0.146 0.000 0.746 129 A CB 1.879 20.933 19.000 0.090 0.000 1.221 129 A HN 0.745 nan 8.150 nan 0.000 0.443 130 S N 1.933 117.694 115.700 0.103 0.000 2.433 130 S HA 0.633 5.121 4.470 0.030 0.000 0.310 130 S C -0.891 173.754 174.600 0.075 0.000 1.097 130 S CA -0.404 57.842 58.200 0.076 0.000 1.103 130 S CB -0.048 63.186 63.200 0.057 0.000 0.992 130 S HN 0.567 nan 8.310 nan 0.000 0.469 131 L N 4.697 125.963 121.223 0.072 0.000 2.356 131 L HA 0.381 4.739 4.340 0.030 0.000 0.264 131 L C 0.106 177.030 176.870 0.090 0.000 1.029 131 L CA -0.317 54.569 54.840 0.076 0.000 0.897 131 L CB 1.439 43.536 42.059 0.064 0.000 1.256 131 L HN 0.545 nan 8.230 nan 0.000 0.444 132 S N 4.480 120.247 115.700 0.112 0.000 3.812 132 S HA 0.477 4.965 4.470 0.030 0.000 0.195 132 S C -0.313 174.402 174.600 0.193 0.000 1.460 132 S CA -0.426 57.873 58.200 0.164 0.000 1.052 132 S CB -0.551 62.797 63.200 0.247 0.000 1.385 132 S HN 0.390 nan 8.310 nan 0.000 0.490 133 L N -2.084 119.218 121.223 0.132 0.000 2.600 133 L HA 1.096 5.455 4.340 0.030 0.000 0.257 133 L C -0.305 176.632 176.870 0.111 0.000 1.048 133 L CA -0.900 54.015 54.840 0.126 0.000 0.869 133 L CB 0.793 42.938 42.059 0.143 0.000 1.482 133 L HN 0.155 nan 8.230 nan 0.000 0.408 134 G N -2.136 106.740 108.800 0.126 0.000 2.387 134 G HA2 0.704 4.682 3.960 0.030 0.000 0.294 134 G HA3 0.704 4.682 3.960 0.030 0.000 0.294 134 G C -1.221 173.803 174.900 0.207 0.000 1.509 134 G CA 0.104 45.308 45.100 0.174 0.000 0.806 134 G HN 1.269 nan 8.290 nan 0.000 0.546 135 G N -1.446 107.556 108.800 0.337 0.000 2.731 135 G HA2 0.823 4.801 3.960 0.030 0.000 0.309 135 G HA3 0.823 4.801 3.960 0.030 0.000 0.309 135 G C 0.277 175.429 174.900 0.419 0.000 1.273 135 G CA 0.425 45.708 45.100 0.306 0.000 0.798 135 G HN 1.539 nan 8.290 nan 0.000 0.509 136 G N -1.536 107.430 108.800 0.277 0.000 2.636 136 G HA2 0.394 4.372 3.960 0.030 0.000 0.246 136 G HA3 0.394 4.372 3.960 0.030 0.000 0.246 136 G C -0.275 174.729 174.900 0.174 0.000 1.216 136 G CA -0.195 44.983 45.100 0.131 0.000 0.854 136 G HN 0.758 nan 8.290 nan 0.000 0.572 137 Y N 0.577 120.851 120.300 -0.044 0.000 2.805 137 Y HA 0.271 4.839 4.550 0.030 0.000 0.331 137 Y C 0.654 176.554 175.900 0.001 0.000 1.241 137 Y CA 1.016 59.097 58.100 -0.032 0.000 1.546 137 Y CB 0.455 38.870 38.460 -0.075 0.000 1.248 137 Y HN 0.448 nan 8.280 nan 0.000 0.559 138 S N 3.860 119.065 115.700 -0.823 0.000 2.720 138 S HA 0.273 4.761 4.470 0.030 0.000 0.278 138 S C 0.506 174.615 174.600 -0.818 0.000 1.172 138 S CA -0.221 57.595 58.200 -0.640 0.000 1.019 138 S CB 0.660 63.550 63.200 -0.517 0.000 1.049 138 S HN 0.884 nan 8.310 nan 0.000 0.483 139 S N 3.785 119.143 115.700 -0.570 0.000 2.399 139 S HA -0.079 4.409 4.470 0.030 0.000 0.231 139 S C 1.724 176.178 174.600 -0.242 0.000 1.022 139 S CA 1.533 59.539 58.200 -0.324 0.000 0.983 139 S CB -0.541 62.631 63.200 -0.047 0.000 0.803 139 S HN 0.598 nan 8.310 nan 0.000 0.480 140 S N 1.313 116.873 115.700 -0.234 0.000 2.383 140 S HA 0.022 4.511 4.470 0.030 0.000 0.227 140 S C 1.937 176.392 174.600 -0.242 0.000 1.026 140 S CA 1.114 59.201 58.200 -0.189 0.000 0.981 140 S CB -0.499 62.612 63.200 -0.148 0.000 0.818 140 S HN 0.439 nan 8.310 nan 0.000 0.472 141 V N 2.788 122.472 119.914 -0.384 0.000 2.358 141 V HA -0.147 3.992 4.120 0.030 0.000 0.246 141 V C 2.080 178.009 176.094 -0.276 0.000 1.047 141 V CA 1.544 63.597 62.300 -0.413 0.000 1.035 141 V CB -0.832 30.551 31.823 -0.733 0.000 0.658 141 V HN 0.380 nan 8.190 nan 0.000 0.452 142 N N -0.001 118.528 118.700 -0.286 0.000 2.120 142 N HA -0.151 4.607 4.740 0.030 0.000 0.188 142 N C 2.136 177.576 175.510 -0.116 0.000 1.024 142 N CA 1.762 54.705 53.050 -0.178 0.000 0.852 142 N CB -0.571 37.813 38.487 -0.172 0.000 1.003 142 N HN 0.394 nan 8.380 nan 0.000 0.424 143 S N 0.009 115.637 115.700 -0.120 0.000 2.382 143 S HA -0.035 4.453 4.470 0.030 0.000 0.228 143 S C 1.919 176.475 174.600 -0.074 0.000 1.027 143 S CA 1.239 59.392 58.200 -0.079 0.000 0.991 143 S CB -0.304 62.852 63.200 -0.072 0.000 0.823 143 S HN 0.407 nan 8.310 nan 0.000 0.469 144 A N 1.232 123.996 122.820 -0.093 0.000 1.902 144 A HA 0.174 4.513 4.320 0.030 0.000 0.217 144 A C 2.444 179.990 177.584 -0.063 0.000 1.181 144 A CA 1.852 53.843 52.037 -0.076 0.000 0.623 144 A CB -1.325 17.622 19.000 -0.088 0.000 0.818 144 A HN 0.727 nan 8.150 nan 0.000 0.443 145 A N -0.161 122.618 122.820 -0.067 0.000 1.902 145 A HA 0.172 4.510 4.320 0.030 0.000 0.217 145 A C 2.496 180.059 177.584 -0.035 0.000 1.181 145 A CA 2.035 54.045 52.037 -0.045 0.000 0.623 145 A CB -0.981 17.994 19.000 -0.042 0.000 0.818 145 A HN 1.047 nan 8.150 nan 0.000 0.443 146 A N -0.189 122.609 122.820 -0.037 0.000 1.902 146 A HA -0.164 4.174 4.320 0.030 0.000 0.217 146 A C 2.250 179.818 177.584 -0.028 0.000 1.181 146 A CA 1.501 53.522 52.037 -0.026 0.000 0.623 146 A CB -0.465 18.521 19.000 -0.023 0.000 0.818 146 A HN 0.549 nan 8.150 nan 0.000 0.443 147 R N -1.227 119.251 120.500 -0.036 0.000 2.081 147 R HA -0.117 4.242 4.340 0.030 0.000 0.235 147 R C 2.129 178.403 176.300 -0.043 0.000 1.131 147 R CA 1.433 57.510 56.100 -0.038 0.000 0.960 147 R CB -0.609 29.666 30.300 -0.043 0.000 0.856 147 R HN 0.488 nan 8.270 nan 0.000 0.436 148 L N 1.400 122.595 121.223 -0.047 0.000 2.017 148 L HA -0.221 4.137 4.340 0.030 0.000 0.208 148 L C 2.421 179.265 176.870 -0.044 0.000 1.073 148 L CA 1.898 56.704 54.840 -0.057 0.000 0.745 148 L CB -0.658 41.368 42.059 -0.056 0.000 0.894 148 L HN 0.069 nan 8.230 nan 0.000 0.432 149 Q N -0.568 119.216 119.800 -0.027 0.000 2.061 149 Q HA -0.223 4.135 4.340 0.030 0.000 0.204 149 Q C 2.492 178.483 176.000 -0.015 0.000 0.984 149 Q CA 2.442 58.236 55.803 -0.014 0.000 0.846 149 Q CB -0.638 28.098 28.738 -0.004 0.000 0.902 149 Q HN 0.651 nan 8.270 nan 0.000 0.421 150 S N -0.713 114.976 115.700 -0.019 0.000 2.419 150 S HA -0.150 4.339 4.470 0.030 0.000 0.233 150 S C 1.878 176.463 174.600 -0.023 0.000 1.016 150 S CA 1.491 59.680 58.200 -0.018 0.000 0.974 150 S CB -0.663 62.526 63.200 -0.018 0.000 0.786 150 S HN 0.587 nan 8.310 nan 0.000 0.492 151 S N -0.013 115.666 115.700 -0.034 0.000 2.555 151 S HA 0.318 4.806 4.470 0.030 0.000 0.230 151 S C 1.436 176.014 174.600 -0.037 0.000 0.978 151 S CA 0.836 59.011 58.200 -0.043 0.000 0.934 151 S CB -0.656 62.506 63.200 -0.064 0.000 0.766 151 S HN 1.628 nan 8.310 nan 0.000 0.533 152 G N -0.369 108.416 108.800 -0.026 0.000 2.151 152 G HA2 -0.116 3.863 3.960 0.030 0.000 0.156 152 G HA3 -0.116 3.863 3.960 0.030 0.000 0.156 152 G C -0.307 174.588 174.900 -0.008 0.000 1.017 152 G CA -0.239 44.852 45.100 -0.015 0.000 0.686 152 G HN 0.677 nan 8.290 nan 0.000 0.503 153 V N 1.990 121.898 119.914 -0.011 0.000 2.495 153 V HA 0.651 4.789 4.120 0.030 0.000 0.298 153 V C 0.712 176.816 176.094 0.017 0.000 1.031 153 V CA -0.997 61.305 62.300 0.004 0.000 0.871 153 V CB 1.806 33.612 31.823 -0.028 0.000 0.988 153 V HN 0.423 nan 8.190 nan 0.000 0.432 154 M N 6.050 125.672 119.600 0.036 0.000 2.350 154 M HA 0.269 4.767 4.480 0.030 0.000 0.338 154 M C -0.922 175.406 176.300 0.046 0.000 1.559 154 M CA 0.273 55.598 55.300 0.041 0.000 1.217 154 M CB 0.538 33.169 32.600 0.050 0.000 1.808 154 M HN 0.437 nan 8.290 nan 0.000 0.458 155 V N 5.900 125.835 119.914 0.035 0.000 2.383 155 V HA 0.587 4.726 4.120 0.030 0.000 0.275 155 V C 0.337 176.456 176.094 0.041 0.000 1.036 155 V CA -0.761 61.560 62.300 0.035 0.000 0.889 155 V CB 0.721 32.555 31.823 0.018 0.000 0.985 155 V HN 0.900 nan 8.190 nan 0.000 0.459 156 A N 5.443 128.293 122.820 0.049 0.000 2.318 156 A HA 0.891 5.229 4.320 0.030 0.000 0.324 156 A C -0.494 177.119 177.584 0.049 0.000 1.170 156 A CA -0.537 51.530 52.037 0.050 0.000 0.810 156 A CB 1.600 20.635 19.000 0.060 0.000 1.198 156 A HN 1.343 nan 8.150 nan 0.000 0.484 157 V N -0.184 119.754 119.914 0.040 0.000 2.876 157 V HA 0.917 5.055 4.120 0.030 0.000 0.312 157 V C 0.227 176.342 176.094 0.036 0.000 1.085 157 V CA -0.534 61.791 62.300 0.042 0.000 0.945 157 V CB 1.197 33.041 31.823 0.035 0.000 1.017 157 V HN 1.746 nan 8.190 nan 0.000 0.428 158 A N 2.808 125.656 122.820 0.047 0.000 2.477 158 A HA 0.710 5.048 4.320 0.030 0.000 0.246 158 A C 1.494 179.083 177.584 0.008 0.000 1.078 158 A CA 0.251 52.309 52.037 0.036 0.000 0.770 158 A CB 0.697 19.729 19.000 0.053 0.000 1.011 158 A HN 2.154 nan 8.150 nan 0.000 0.494 159 A N 2.099 124.906 122.820 -0.022 0.000 1.969 159 A HA 0.444 4.782 4.320 0.030 0.000 0.218 159 A C 1.484 179.017 177.584 -0.085 0.000 1.169 159 A CA 1.679 53.685 52.037 -0.051 0.000 0.635 159 A CB -0.839 18.102 19.000 -0.098 0.000 0.810 159 A HN 2.838 nan 8.150 nan 0.000 0.445 160 G N -1.844 106.909 108.800 -0.079 0.000 2.539 160 G HA2 0.044 4.022 3.960 0.030 0.000 0.686 160 G HA3 0.044 4.022 3.960 0.030 0.000 0.686 160 G C -0.791 174.053 174.900 -0.093 0.000 1.258 160 G CA -0.222 44.772 45.100 -0.176 0.000 0.846 160 G HN 0.210 nan 8.290 nan 0.000 0.647 161 N N 0.833 119.474 118.700 -0.098 0.000 2.458 161 N HA 0.163 4.921 4.740 0.030 0.000 0.274 161 N C 0.816 176.345 175.510 0.033 0.000 1.242 161 N CA -0.351 52.733 53.050 0.057 0.000 0.904 161 N CB 0.316 38.760 38.487 -0.072 0.000 1.206 161 N HN 0.530 nan 8.380 nan 0.000 0.510 162 N N 0.696 119.356 118.700 -0.066 0.000 2.236 162 N HA -0.000 4.758 4.740 0.030 0.000 0.196 162 N C -0.024 175.520 175.510 0.057 0.000 1.114 162 N CA -0.048 52.981 53.050 -0.036 0.000 0.859 162 N CB 0.349 38.751 38.487 -0.143 0.000 0.982 162 N HN 0.348 nan 8.380 nan 0.000 0.493 163 N N 0.686 119.446 118.700 0.099 0.000 2.714 163 N HA -0.231 4.527 4.740 0.030 0.000 0.252 163 N C -0.803 174.822 175.510 0.192 0.000 1.014 163 N CA 0.195 53.358 53.050 0.190 0.000 0.735 163 N CB -0.494 38.110 38.487 0.195 0.000 0.924 163 N HN 0.335 nan 8.380 nan 0.000 0.540 164 A N 0.061 122.830 122.820 -0.085 0.000 2.530 164 A HA 0.416 4.754 4.320 0.030 0.000 0.288 164 A C -0.888 176.242 177.584 -0.757 0.000 1.172 164 A CA -0.633 51.271 52.037 -0.222 0.000 0.733 164 A CB 1.229 20.276 19.000 0.079 0.000 1.320 164 A HN 0.307 nan 8.150 nan 0.000 0.419 165 D N 0.943 121.036 120.400 -0.512 0.000 2.371 165 D HA 0.336 4.995 4.640 0.030 0.000 0.256 165 D C 1.256 177.532 176.300 -0.041 0.000 1.193 165 D CA 0.716 54.488 54.000 -0.379 0.000 0.881 165 D CB 1.447 42.206 40.800 -0.068 0.000 1.143 165 D HN 0.560 nan 8.370 nan 0.000 0.473 166 A N 4.802 127.600 122.820 -0.038 0.000 2.225 166 A HA -0.191 4.147 4.320 0.030 0.000 0.215 166 A C 2.001 179.699 177.584 0.191 0.000 1.164 166 A CA 1.099 53.227 52.037 0.152 0.000 0.710 166 A CB -0.323 18.702 19.000 0.041 0.000 0.780 166 A HN 0.769 nan 8.150 nan 0.000 0.473 167 R N -0.054 120.504 120.500 0.096 0.000 2.170 167 R HA -0.123 4.235 4.340 0.030 0.000 0.242 167 R C 0.865 177.188 176.300 0.038 0.000 1.145 167 R CA 2.037 58.173 56.100 0.061 0.000 0.984 167 R CB -0.784 29.522 30.300 0.010 0.000 0.869 167 R HN 0.548 nan 8.270 nan 0.000 0.455 168 N N -1.029 117.654 118.700 -0.028 0.000 2.314 168 N HA 0.098 4.857 4.740 0.030 0.000 0.200 168 N C -1.132 174.090 175.510 -0.481 0.000 1.135 168 N CA -0.137 52.756 53.050 -0.262 0.000 0.835 168 N CB 0.331 38.567 38.487 -0.418 0.000 0.989 168 N HN 0.153 nan 8.380 nan 0.000 0.478 169 Y N -0.810 119.576 120.300 0.143 0.000 2.545 169 Y HA 0.515 5.084 4.550 0.032 0.000 0.348 169 Y C -0.184 175.775 175.900 0.098 0.000 1.002 169 Y CA -1.020 57.151 58.100 0.120 0.000 1.039 169 Y CB 1.937 40.438 38.460 0.067 0.000 1.271 169 Y HN -0.267 nan 8.280 nan 0.000 0.467 170 S N 2.604 118.423 115.700 0.200 0.000 2.536 170 S HA 0.338 4.826 4.470 0.030 0.000 0.287 170 S C -2.410 172.221 174.600 0.051 0.000 1.101 170 S CA -1.307 56.904 58.200 0.019 0.000 0.950 170 S CB 2.124 65.180 63.200 -0.239 0.000 1.056 170 S HN 0.475 nan 8.310 nan 0.000 0.481 171 P HA 0.121 nan 4.420 nan 0.000 0.249 171 P C 0.971 178.286 177.300 0.024 0.000 1.241 171 P CA 0.156 63.239 63.100 -0.028 0.000 0.781 171 P CB -0.185 31.497 31.700 -0.030 0.000 1.088 172 A N 1.651 124.513 122.820 0.071 0.000 1.948 172 A HA -0.202 4.137 4.320 0.030 0.000 0.220 172 A C 2.264 179.896 177.584 0.079 0.000 1.177 172 A CA 2.372 54.454 52.037 0.075 0.000 0.636 172 A CB -1.417 17.642 19.000 0.098 0.000 0.815 172 A HN 0.422 nan 8.150 nan 0.000 0.449 173 S N -0.632 115.135 115.700 0.112 0.000 2.603 173 S HA 0.111 4.600 4.470 0.030 0.000 0.220 173 S C 0.501 175.161 174.600 0.100 0.000 0.967 173 S CA 0.434 58.712 58.200 0.129 0.000 0.920 173 S CB -0.166 63.169 63.200 0.225 0.000 0.773 173 S HN 0.496 nan 8.310 nan 0.000 0.529 174 E N 3.032 123.267 120.200 0.057 0.000 2.217 174 E HA 0.273 4.641 4.350 0.030 0.000 0.279 174 E C -1.932 174.689 176.600 0.035 0.000 1.068 174 E CA -2.440 53.982 56.400 0.036 0.000 0.882 174 E CB 0.901 30.601 29.700 -0.000 0.000 1.039 174 E HN 0.086 nan 8.360 nan 0.000 0.418 175 P HA -0.136 nan 4.420 nan 0.000 0.218 175 P C 0.778 178.094 177.300 0.027 0.000 1.149 175 P CA 1.330 64.450 63.100 0.034 0.000 0.817 175 P CB 0.185 31.905 31.700 0.034 0.000 0.785 176 S N -1.726 113.986 115.700 0.021 0.000 2.562 176 S HA 0.087 4.575 4.470 0.030 0.000 0.221 176 S C 0.823 175.434 174.600 0.018 0.000 0.975 176 S CA -0.008 58.203 58.200 0.018 0.000 0.918 176 S CB -1.273 61.934 63.200 0.011 0.000 0.772 176 S HN 0.054 nan 8.310 nan 0.000 0.531 177 V N -2.175 117.750 119.914 0.019 0.000 3.177 177 V HA 0.631 4.769 4.120 0.030 0.000 0.319 177 V C 0.079 176.188 176.094 0.026 0.000 1.125 177 V CA -1.482 60.830 62.300 0.020 0.000 1.029 177 V CB 0.939 32.771 31.823 0.014 0.000 1.119 177 V HN 0.231 nan 8.190 nan 0.000 0.452 178 c N 2.098 120.716 118.600 0.030 0.000 2.225 178 c HA 0.648 5.236 4.570 0.030 0.000 0.328 178 c C 0.690 174.792 174.090 0.019 0.000 1.187 178 c CA 0.131 56.479 56.329 0.031 0.000 1.665 178 c CB -0.940 41.596 42.510 0.045 0.000 2.253 178 c HN 1.005 nan 8.230 nan 0.000 0.497 179 T N 5.314 119.870 114.554 0.004 0.000 2.767 179 T HA 0.427 4.795 4.350 0.030 0.000 0.288 179 T C -0.250 174.409 174.700 -0.067 0.000 0.963 179 T CA -0.232 61.858 62.100 -0.018 0.000 1.019 179 T CB 0.951 69.812 68.868 -0.012 0.000 0.923 179 T HN 0.481 nan 8.240 nan 0.000 0.468 180 V N 3.321 123.190 119.914 -0.075 0.000 2.378 180 V HA 0.664 4.802 4.120 0.030 0.000 0.288 180 V C 0.824 176.796 176.094 -0.204 0.000 1.016 180 V CA -0.831 61.396 62.300 -0.120 0.000 0.840 180 V CB 1.497 33.307 31.823 -0.021 0.000 0.994 180 V HN 1.009 nan 8.190 nan 0.000 0.431 181 G N 2.977 111.470 108.800 -0.511 0.000 2.522 181 G HA2 0.719 4.697 3.960 0.030 0.000 0.304 181 G HA3 0.719 4.697 3.960 0.030 0.000 0.304 181 G C -0.423 174.388 174.900 -0.148 0.000 1.210 181 G CA -0.180 44.569 45.100 -0.585 0.000 0.960 181 G HN 1.073 nan 8.290 nan 0.000 0.497 182 A N -0.202 122.719 122.820 0.170 0.000 2.337 182 A HA 0.811 5.149 4.320 0.030 0.000 0.329 182 A C 0.243 178.027 177.584 0.334 0.000 1.146 182 A CA -0.104 52.097 52.037 0.274 0.000 0.800 182 A CB 1.414 20.572 19.000 0.264 0.000 1.220 182 A HN 1.622 nan 8.150 nan 0.000 0.472 183 S N 0.801 116.668 115.700 0.278 0.000 2.677 183 S HA 0.795 5.284 4.470 0.030 0.000 0.304 183 S C -0.760 173.985 174.600 0.243 0.000 1.108 183 S CA -0.425 57.882 58.200 0.177 0.000 0.944 183 S CB 1.605 64.892 63.200 0.145 0.000 1.127 183 S HN 0.860 nan 8.310 nan 0.000 0.511 184 D N -0.436 120.019 120.400 0.093 0.000 2.537 184 D HA 0.343 5.001 4.640 0.030 0.000 0.263 184 D C 0.924 176.888 176.300 -0.560 0.000 1.142 184 D CA -1.104 52.859 54.000 -0.063 0.000 1.058 184 D CB 0.609 41.362 40.800 -0.078 0.000 1.179 184 D HN 0.540 nan 8.370 nan 0.000 0.602 185 R N -1.139 118.570 120.500 -1.318 0.000 2.241 185 R HA -0.130 4.229 4.340 0.030 0.000 0.224 185 R C 0.293 175.925 176.300 -1.114 0.000 1.101 185 R CA 1.066 56.044 56.100 -1.870 0.000 0.995 185 R CB -0.180 28.945 30.300 -1.958 0.000 0.870 185 R HN 0.535 nan 8.270 nan 0.000 0.463 186 Y N 0.128 120.206 120.300 -0.370 0.000 2.607 186 Y HA 0.219 4.778 4.550 0.015 0.000 0.266 186 Y C -0.257 175.555 175.900 -0.146 0.000 1.178 186 Y CA -0.704 57.270 58.100 -0.209 0.000 1.226 186 Y CB 0.507 38.863 38.460 -0.174 0.000 1.144 186 Y HN 0.045 nan 8.280 nan 0.000 0.528 187 D N 0.462 120.821 120.400 -0.069 0.000 2.870 187 D HA -0.206 4.452 4.640 0.030 0.000 0.228 187 D C -0.173 176.091 176.300 -0.059 0.000 1.147 187 D CA 0.594 54.569 54.000 -0.042 0.000 0.757 187 D CB -0.870 39.912 40.800 -0.031 0.000 1.091 187 D HN 0.426 nan 8.370 nan 0.000 0.429 188 R N 0.281 120.751 120.500 -0.050 0.000 2.486 188 R HA 0.438 4.797 4.340 0.030 0.000 0.286 188 R C 0.802 177.039 176.300 -0.106 0.000 0.999 188 R CA -0.849 55.207 56.100 -0.075 0.000 0.993 188 R CB 1.526 31.800 30.300 -0.043 0.000 1.084 188 R HN 0.038 nan 8.270 nan 0.000 0.487 189 R N 1.415 121.823 120.500 -0.153 0.000 2.538 189 R HA -0.002 4.356 4.340 0.030 0.000 0.282 189 R C -0.582 175.644 176.300 -0.123 0.000 1.009 189 R CA 0.258 56.273 56.100 -0.142 0.000 1.063 189 R CB 0.499 30.721 30.300 -0.129 0.000 0.945 189 R HN 0.566 nan 8.270 nan 0.000 0.414 190 S N 2.371 117.968 115.700 -0.173 0.000 2.552 190 S HA -0.081 4.407 4.470 0.030 0.000 0.289 190 S C 1.512 175.809 174.600 -0.505 0.000 1.304 190 S CA 0.123 58.049 58.200 -0.458 0.000 1.063 190 S CB 1.245 63.895 63.200 -0.916 0.000 0.848 190 S HN 0.831 nan 8.310 nan 0.000 0.499 191 S N 2.697 118.174 115.700 -0.372 0.000 2.402 191 S HA -0.203 4.286 4.470 0.030 0.000 0.233 191 S C 1.340 175.899 174.600 -0.068 0.000 1.030 191 S CA 1.520 59.638 58.200 -0.137 0.000 1.003 191 S CB -0.710 62.490 63.200 -0.001 0.000 0.813 191 S HN 0.835 nan 8.310 nan 0.000 0.477 192 F N 1.323 121.323 119.950 0.083 0.000 2.776 192 F HA 0.516 5.059 4.527 0.027 0.000 0.300 192 F C 0.943 176.788 175.800 0.076 0.000 1.116 192 F CA -0.634 57.406 58.000 0.066 0.000 1.375 192 F CB -0.883 38.140 39.000 0.038 0.000 1.109 192 F HN 0.108 nan 8.300 nan 0.000 0.585 193 S N 1.730 117.356 115.700 -0.124 0.000 2.516 193 S HA 0.097 4.585 4.470 0.030 0.000 0.282 193 S C 0.271 174.969 174.600 0.163 0.000 1.286 193 S CA -0.433 57.820 58.200 0.089 0.000 1.066 193 S CB -0.408 62.833 63.200 0.069 0.000 0.884 193 S HN 0.500 nan 8.310 nan 0.000 0.491 194 N N 2.252 120.993 118.700 0.069 0.000 2.297 194 N HA 0.324 5.083 4.740 0.030 0.000 0.232 194 N C -0.587 174.957 175.510 0.057 0.000 1.311 194 N CA 0.380 53.387 53.050 -0.071 0.000 0.897 194 N CB 0.283 38.659 38.487 -0.184 0.000 1.137 194 N HN 0.739 nan 8.380 nan 0.000 0.449 195 Y N -2.861 117.492 120.300 0.087 0.000 2.896 195 Y HA 0.798 5.366 4.550 0.030 0.000 0.317 195 Y C 0.011 175.968 175.900 0.095 0.000 1.444 195 Y CA -0.893 57.276 58.100 0.116 0.000 1.084 195 Y CB 0.753 39.309 38.460 0.160 0.000 1.382 195 Y HN 0.713 nan 8.280 nan 0.000 0.471 196 G N -0.244 108.785 108.800 0.381 0.000 2.381 196 G HA2 0.190 4.168 3.960 0.030 0.000 0.672 196 G HA3 0.190 4.168 3.960 0.030 0.000 0.672 196 G C 0.262 175.252 174.900 0.151 0.000 1.324 196 G CA -0.166 45.081 45.100 0.245 0.000 0.975 196 G HN 1.551 nan 8.290 nan 0.000 0.593 197 S N -1.318 114.449 115.700 0.112 0.000 2.419 197 S HA -0.083 4.405 4.470 0.030 0.000 0.235 197 S C 2.290 176.925 174.600 0.059 0.000 1.019 197 S CA 2.216 60.460 58.200 0.074 0.000 0.982 197 S CB 0.055 63.291 63.200 0.060 0.000 0.789 197 S HN 1.825 nan 8.310 nan 0.000 0.490 198 V N 0.624 120.572 119.914 0.057 0.000 3.041 198 V HA 0.236 4.374 4.120 0.030 0.000 0.260 198 V C 0.575 176.685 176.094 0.027 0.000 1.105 198 V CA 0.403 62.730 62.300 0.044 0.000 1.125 198 V CB -0.666 31.188 31.823 0.053 0.000 0.730 198 V HN 0.400 nan 8.190 nan 0.000 0.479 199 L N 0.989 122.222 121.223 0.018 0.000 2.456 199 L HA 0.167 4.525 4.340 0.030 0.000 0.272 199 L C 1.304 178.171 176.870 -0.004 0.000 1.189 199 L CA 0.964 55.785 54.840 -0.033 0.000 0.846 199 L CB 0.406 42.410 42.059 -0.093 0.000 1.111 199 L HN 0.229 nan 8.230 nan 0.000 0.475 200 D N 1.891 122.279 120.400 -0.020 0.000 2.422 200 D HA 0.228 4.886 4.640 0.030 0.000 0.218 200 D C -0.034 176.288 176.300 0.036 0.000 1.047 200 D CA 0.600 54.612 54.000 0.019 0.000 0.885 200 D CB 1.268 42.083 40.800 0.026 0.000 1.035 200 D HN 0.250 nan 8.370 nan 0.000 0.502 201 I N -0.665 119.897 120.570 -0.014 0.000 2.947 201 I HA 0.292 4.481 4.170 0.030 0.000 0.301 201 I C -2.002 174.070 176.117 -0.075 0.000 1.453 201 I CA -0.739 60.591 61.300 0.051 0.000 0.984 201 I CB 2.017 40.059 38.000 0.070 0.000 1.333 201 I HN -0.348 nan 8.210 nan 0.000 0.475 202 F N 3.169 123.153 119.950 0.057 0.000 2.492 202 F HA 0.868 5.413 4.527 0.030 0.000 0.327 202 F C 0.744 176.569 175.800 0.043 0.000 1.079 202 F CA -0.150 57.881 58.000 0.052 0.000 0.967 202 F CB 2.211 41.238 39.000 0.044 0.000 1.169 202 F HN 0.494 nan 8.300 nan 0.000 0.472 203 G N 1.380 110.293 108.800 0.188 0.000 2.680 203 G HA2 0.620 4.598 3.960 0.030 0.000 0.290 203 G HA3 0.620 4.598 3.960 0.030 0.000 0.290 203 G C -3.253 171.638 174.900 -0.014 0.000 1.355 203 G CA -2.078 43.054 45.100 0.054 0.000 0.903 203 G HN 0.223 nan 8.290 nan 0.000 0.474 204 P HA 0.209 nan 4.420 nan 0.000 0.263 204 P C 0.617 177.814 177.300 -0.172 0.000 1.195 204 P CA 0.508 63.377 63.100 -0.384 0.000 0.762 204 P CB 1.255 32.202 31.700 -1.255 0.000 0.799 205 G N 1.738 110.648 108.800 0.183 0.000 3.314 205 G HA2 0.045 4.023 3.960 0.030 0.000 0.230 205 G HA3 0.045 4.023 3.960 0.030 0.000 0.230 205 G C -0.145 175.024 174.900 0.448 0.000 1.058 205 G CA 0.121 45.402 45.100 0.302 0.000 0.926 205 G HN 0.418 nan 8.290 nan 0.000 0.564 206 T N 1.626 116.483 114.554 0.505 0.000 2.767 206 T HA 0.482 4.850 4.350 0.030 0.000 0.284 206 T C 0.372 175.377 174.700 0.508 0.000 0.973 206 T CA 0.113 62.497 62.100 0.474 0.000 0.996 206 T CB 1.323 70.385 68.868 0.323 0.000 0.927 206 T HN 0.258 nan 8.240 nan 0.000 0.456 207 S N 2.436 118.350 115.700 0.357 0.000 3.667 207 S HA -0.109 4.379 4.470 0.030 0.000 0.405 207 S C -0.074 174.768 174.600 0.404 0.000 0.913 207 S CA -0.141 58.252 58.200 0.322 0.000 1.288 207 S CB -1.180 62.182 63.200 0.269 0.000 0.905 207 S HN 0.568 nan 8.310 nan 0.000 0.550 208 I N 1.968 122.706 120.570 0.279 0.000 2.312 208 I HA 0.352 4.540 4.170 0.030 0.000 0.290 208 I C 0.267 176.512 176.117 0.213 0.000 1.008 208 I CA -0.774 60.646 61.300 0.201 0.000 1.226 208 I CB 1.076 39.220 38.000 0.239 0.000 1.371 208 I HN 0.395 nan 8.210 nan 0.000 0.468 209 L N 6.604 127.886 121.223 0.098 0.000 2.367 209 L HA 0.495 4.853 4.340 0.030 0.000 0.275 209 L C 0.252 176.955 176.870 -0.278 0.000 1.129 209 L CA 1.068 55.903 54.840 -0.008 0.000 0.839 209 L CB 0.908 42.989 42.059 0.036 0.000 1.133 209 L HN 0.752 nan 8.230 nan 0.000 0.453 210 S N 1.655 117.007 115.700 -0.580 0.000 2.703 210 S HA 0.604 5.092 4.470 0.030 0.000 0.273 210 S C -0.779 173.348 174.600 -0.790 0.000 1.178 210 S CA -0.088 57.534 58.200 -0.963 0.000 0.838 210 S CB 0.711 63.211 63.200 -1.167 0.000 1.178 210 S HN 0.906 nan 8.310 nan 0.000 0.494 211 T N 0.571 114.751 114.554 -0.622 0.000 2.900 211 T HA 0.406 4.774 4.350 0.030 0.000 0.307 211 T C -0.400 174.358 174.700 0.096 0.000 1.065 211 T CA -0.246 61.620 62.100 -0.389 0.000 1.105 211 T CB 0.365 68.820 68.868 -0.687 0.000 0.979 211 T HN 0.550 nan 8.240 nan 0.000 0.544 212 W N 2.220 123.512 121.300 -0.014 0.000 3.047 212 W HA 0.499 5.179 4.660 0.034 0.000 0.341 212 W C -0.447 176.168 176.519 0.160 0.000 1.225 212 W CA -1.635 55.767 57.345 0.096 0.000 1.150 212 W CB 1.623 31.132 29.460 0.081 0.000 1.470 212 W HN 0.921 nan 8.180 nan 0.000 0.578 213 I N 0.658 121.112 120.570 -0.193 0.000 3.060 213 I HA 0.509 4.697 4.170 0.030 0.000 0.285 213 I C 1.135 177.326 176.117 0.122 0.000 1.190 213 I CA 0.953 62.225 61.300 -0.047 0.000 1.363 213 I CB 0.159 38.040 38.000 -0.199 0.000 1.396 213 I HN 0.756 nan 8.210 nan 0.000 0.607 214 G N 2.099 110.938 108.800 0.065 0.000 2.160 214 G HA2 -0.048 3.930 3.960 0.030 0.000 0.251 214 G HA3 -0.048 3.930 3.960 0.030 0.000 0.251 214 G C 0.956 175.855 174.900 -0.002 0.000 1.008 214 G CA 0.315 45.444 45.100 0.049 0.000 0.724 214 G HN 2.246 nan 8.290 nan 0.000 0.514 215 G N -1.551 107.199 108.800 -0.084 0.000 2.249 215 G HA2 0.097 4.075 3.960 0.030 0.000 0.273 215 G HA3 0.097 4.075 3.960 0.030 0.000 0.273 215 G C 0.771 175.553 174.900 -0.196 0.000 1.036 215 G CA 1.581 46.414 45.100 -0.445 0.000 0.824 215 G HN 2.379 nan 8.290 nan 0.000 0.504 216 S N -1.404 114.389 115.700 0.155 0.000 2.753 216 S HA 0.941 5.429 4.470 0.030 0.000 0.302 216 S C 0.038 174.808 174.600 0.284 0.000 1.104 216 S CA 0.407 58.729 58.200 0.203 0.000 0.968 216 S CB 2.362 65.669 63.200 0.178 0.000 1.278 216 S HN 1.629 nan 8.310 nan 0.000 0.549 217 T N -1.793 112.840 114.554 0.131 0.000 2.864 217 T HA 0.826 5.194 4.350 0.030 0.000 0.299 217 T C -1.064 173.609 174.700 -0.044 0.000 1.166 217 T CA -0.847 61.247 62.100 -0.010 0.000 1.007 217 T CB 1.800 70.567 68.868 -0.169 0.000 1.219 217 T HN 0.838 nan 8.240 nan 0.000 0.506 218 R N -0.012 120.442 120.500 -0.076 0.000 2.579 218 R HA 0.612 4.970 4.340 0.030 0.000 0.260 218 R C -1.477 174.821 176.300 -0.003 0.000 1.103 218 R CA -0.312 55.708 56.100 -0.134 0.000 0.942 218 R CB 2.267 32.403 30.300 -0.273 0.000 1.251 218 R HN 0.867 nan 8.270 nan 0.000 0.450 219 S N 4.755 120.422 115.700 -0.056 0.000 2.429 219 S HA 0.733 5.221 4.470 0.030 0.000 0.302 219 S C -0.177 174.371 174.600 -0.087 0.000 1.115 219 S CA -0.588 57.629 58.200 0.028 0.000 1.095 219 S CB 0.059 63.286 63.200 0.044 0.000 0.987 219 S HN 0.462 nan 8.310 nan 0.000 0.474 220 I N 1.079 121.584 120.570 -0.108 0.000 3.264 220 I HA 0.789 4.977 4.170 0.030 0.000 0.315 220 I C -0.726 175.358 176.117 -0.056 0.000 1.154 220 I CA -0.938 60.250 61.300 -0.187 0.000 0.962 220 I CB 2.056 39.834 38.000 -0.372 0.000 1.265 220 I HN 0.423 nan 8.210 nan 0.000 0.463 221 S N 0.076 115.728 115.700 -0.079 0.000 2.568 221 S HA 0.992 5.480 4.470 0.030 0.000 0.293 221 S C -0.318 174.161 174.600 -0.201 0.000 1.089 221 S CA -0.306 57.896 58.200 0.003 0.000 0.945 221 S CB 1.778 65.035 63.200 0.096 0.000 1.077 221 S HN 1.335 nan 8.310 nan 0.000 0.485 222 G N 0.269 109.044 108.800 -0.042 0.000 2.339 222 G HA2 0.293 4.272 3.960 0.030 0.000 0.302 222 G HA3 0.293 4.272 3.960 0.030 0.000 0.302 222 G C 0.324 175.376 174.900 0.252 0.000 1.425 222 G CA -0.016 44.980 45.100 -0.173 0.000 0.899 222 G HN 0.737 nan 8.290 nan 0.000 0.619 223 T N -1.755 112.963 114.554 0.273 0.000 3.007 223 T HA -0.031 4.337 4.350 0.030 0.000 0.270 223 T C 2.283 177.067 174.700 0.140 0.000 1.107 223 T CA 2.236 64.462 62.100 0.211 0.000 1.118 223 T CB -0.147 68.805 68.868 0.141 0.000 0.889 223 T HN 0.508 nan 8.240 nan 0.000 0.506 224 S N 1.224 116.989 115.700 0.109 0.000 2.419 224 S HA 0.039 4.527 4.470 0.030 0.000 0.233 224 S C 1.718 176.434 174.600 0.192 0.000 1.016 224 S CA 1.179 59.468 58.200 0.148 0.000 0.974 224 S CB -0.367 62.910 63.200 0.128 0.000 0.786 224 S HN 0.374 nan 8.310 nan 0.000 0.492 225 M N 0.623 120.342 119.600 0.198 0.000 2.466 225 M HA 0.315 4.814 4.480 0.030 0.000 0.265 225 M C 2.139 178.622 176.300 0.306 0.000 1.122 225 M CA 0.599 56.051 55.300 0.253 0.000 1.157 225 M CB -0.621 32.136 32.600 0.262 0.000 1.352 225 M HN 0.276 nan 8.290 nan 0.000 0.464 226 A N -0.680 122.286 122.820 0.243 0.000 1.897 226 A HA -0.090 4.248 4.320 0.030 0.000 0.215 226 A C 2.222 179.921 177.584 0.191 0.000 1.181 226 A CA 1.995 54.153 52.037 0.201 0.000 0.620 226 A CB -1.155 17.928 19.000 0.138 0.000 0.821 226 A HN 0.419 nan 8.150 nan 0.000 0.443 227 T N 1.048 115.689 114.554 0.146 0.000 2.635 227 T HA -0.105 4.264 4.350 0.030 0.000 0.267 227 T C -0.286 174.475 174.700 0.101 0.000 1.040 227 T CA 1.877 64.041 62.100 0.107 0.000 1.156 227 T CB -1.163 67.761 68.868 0.094 0.000 0.863 227 T HN 0.492 nan 8.240 nan 0.000 0.430 228 P HA -0.083 nan 4.420 nan 0.000 0.223 228 P C 1.169 178.452 177.300 -0.028 0.000 1.151 228 P CA 1.165 64.275 63.100 0.017 0.000 0.787 228 P CB -0.192 31.496 31.700 -0.020 0.000 0.788 229 H N -0.297 118.760 119.070 -0.022 0.000 2.321 229 H HA -0.046 4.527 4.556 0.028 0.000 0.300 229 H C 2.029 177.347 175.328 -0.016 0.000 1.087 229 H CA 1.254 57.268 56.048 -0.058 0.000 1.319 229 H CB -0.540 29.174 29.762 -0.080 0.000 1.379 229 H HN -0.015 nan 8.280 nan 0.000 0.501 230 V N 1.084 121.088 119.914 0.149 0.000 2.358 230 V HA -0.217 3.921 4.120 0.030 0.000 0.246 230 V C 2.836 178.984 176.094 0.090 0.000 1.047 230 V CA 1.420 63.788 62.300 0.113 0.000 1.035 230 V CB -0.920 30.963 31.823 0.099 0.000 0.658 230 V HN 0.443 nan 8.190 nan 0.000 0.452 231 A N 0.624 123.487 122.820 0.071 0.000 1.877 231 A HA -0.111 4.228 4.320 0.030 0.000 0.216 231 A C 2.429 180.043 177.584 0.049 0.000 1.186 231 A CA 2.030 54.102 52.037 0.059 0.000 0.620 231 A CB -1.286 17.743 19.000 0.049 0.000 0.822 231 A HN 0.522 nan 8.150 nan 0.000 0.443 232 G N -0.336 108.476 108.800 0.019 0.000 2.422 232 G HA2 -0.138 3.840 3.960 0.030 0.000 0.218 232 G HA3 -0.138 3.840 3.960 0.030 0.000 0.218 232 G C 1.483 176.421 174.900 0.064 0.000 1.146 232 G CA 1.196 46.299 45.100 0.005 0.000 0.769 232 G HN 0.482 nan 8.290 nan 0.000 0.547 233 L N 1.456 122.725 121.223 0.076 0.000 2.046 233 L HA 0.110 4.468 4.340 0.030 0.000 0.208 233 L C 3.064 180.053 176.870 0.199 0.000 1.077 233 L CA 2.181 57.105 54.840 0.139 0.000 0.747 233 L CB -0.816 41.322 42.059 0.132 0.000 0.896 233 L HN 0.237 nan 8.230 nan 0.000 0.432 234 A N -0.409 122.496 122.820 0.141 0.000 1.883 234 A HA -0.167 4.171 4.320 0.030 0.000 0.217 234 A C 2.473 180.114 177.584 0.095 0.000 1.186 234 A CA 2.158 54.264 52.037 0.116 0.000 0.624 234 A CB -1.307 17.747 19.000 0.091 0.000 0.822 234 A HN 0.598 nan 8.150 nan 0.000 0.444 235 A N -1.455 121.420 122.820 0.092 0.000 1.908 235 A HA -0.145 4.193 4.320 0.030 0.000 0.218 235 A C 2.170 179.803 177.584 0.082 0.000 1.181 235 A CA 1.771 53.848 52.037 0.067 0.000 0.627 235 A CB -0.893 18.137 19.000 0.050 0.000 0.818 235 A HN 0.846 nan 8.150 nan 0.000 0.445 236 Y N 0.476 120.777 120.300 0.001 0.000 2.181 236 Y HA -0.154 4.416 4.550 0.033 0.000 0.288 236 Y C 1.872 177.772 175.900 0.001 0.000 1.146 236 Y CA 1.962 60.064 58.100 0.004 0.000 1.164 236 Y CB -0.266 38.208 38.460 0.024 0.000 0.982 236 Y HN 0.205 nan 8.280 nan 0.000 0.515 237 L N -0.562 120.687 121.223 0.044 0.000 2.156 237 L HA -0.201 4.157 4.340 0.030 0.000 0.208 237 L C 2.430 179.199 176.870 -0.168 0.000 1.095 237 L CA 1.319 56.099 54.840 -0.100 0.000 0.770 237 L CB -0.438 41.633 42.059 0.019 0.000 0.914 237 L HN 0.329 nan 8.230 nan 0.000 0.439 238 M N -0.574 118.968 119.600 -0.097 0.000 2.132 238 M HA -0.148 4.350 4.480 0.030 0.000 0.263 238 M C 2.439 178.676 176.300 -0.104 0.000 1.065 238 M CA 2.184 57.428 55.300 -0.094 0.000 1.122 238 M CB -0.594 31.981 32.600 -0.042 0.000 1.365 238 M HN 0.371 nan 8.290 nan 0.000 0.411 239 T N -0.572 113.916 114.554 -0.110 0.000 2.788 239 T HA -0.108 4.260 4.350 0.030 0.000 0.268 239 T C 1.669 176.276 174.700 -0.154 0.000 1.044 239 T CA 1.037 63.068 62.100 -0.115 0.000 1.139 239 T CB -0.721 68.084 68.868 -0.106 0.000 0.867 239 T HN 0.360 nan 8.240 nan 0.000 0.454 240 L N 0.830 121.911 121.223 -0.236 0.000 2.465 240 L HA 0.220 4.579 4.340 0.030 0.000 0.224 240 L C 2.190 178.971 176.870 -0.149 0.000 1.145 240 L CA 0.691 55.398 54.840 -0.222 0.000 0.834 240 L CB -0.792 41.078 42.059 -0.315 0.000 0.944 240 L HN 0.674 nan 8.230 nan 0.000 0.451 241 G N -0.400 108.315 108.800 -0.142 0.000 2.148 241 G HA2 -0.273 3.705 3.960 0.030 0.000 0.254 241 G HA3 -0.273 3.705 3.960 0.030 0.000 0.254 241 G C 1.044 175.857 174.900 -0.145 0.000 0.981 241 G CA 0.326 45.356 45.100 -0.116 0.000 0.670 241 G HN 0.229 nan 8.290 nan 0.000 0.528 242 K N -0.593 119.678 120.400 -0.216 0.000 2.228 242 K HA 0.126 4.464 4.320 0.030 0.000 0.202 242 K C 1.231 177.531 176.600 -0.499 0.000 1.051 242 K CA 1.445 57.535 56.287 -0.328 0.000 0.960 242 K CB 0.158 32.413 32.500 -0.409 0.000 0.743 242 K HN 0.513 nan 8.250 nan 0.000 0.458 243 T N -0.504 113.809 114.554 -0.401 0.000 2.671 243 T HA 0.296 4.664 4.350 0.030 0.000 0.300 243 T C -1.359 173.248 174.700 -0.156 0.000 1.238 243 T CA -0.525 61.380 62.100 -0.325 0.000 1.020 243 T CB 1.684 70.276 68.868 -0.461 0.000 1.503 243 T HN 0.246 nan 8.240 nan 0.000 0.497 244 T N -1.208 113.294 114.554 -0.087 0.000 2.864 244 T HA 0.748 5.117 4.350 0.030 0.000 0.289 244 T C 1.446 176.137 174.700 -0.014 0.000 1.082 244 T CA 0.010 62.085 62.100 -0.043 0.000 1.009 244 T CB 1.005 69.857 68.868 -0.028 0.000 1.234 244 T HN 0.782 nan 8.240 nan 0.000 0.526 245 A N 0.404 123.223 122.820 -0.001 0.000 1.933 245 A HA 0.250 4.588 4.320 0.030 0.000 0.218 245 A C 2.483 180.078 177.584 0.019 0.000 1.175 245 A CA 1.975 54.020 52.037 0.014 0.000 0.628 245 A CB -1.485 17.524 19.000 0.015 0.000 0.814 245 A HN 1.328 nan 8.150 nan 0.000 0.444 246 A N -0.293 122.535 122.820 0.014 0.000 2.014 246 A HA 0.068 4.406 4.320 0.030 0.000 0.218 246 A C 2.084 179.687 177.584 0.032 0.000 1.163 246 A CA 1.888 53.937 52.037 0.019 0.000 0.652 246 A CB -0.396 18.611 19.000 0.013 0.000 0.808 246 A HN 0.979 nan 8.150 nan 0.000 0.449 247 S N -1.974 113.748 115.700 0.036 0.000 2.701 247 S HA 0.539 5.027 4.470 0.030 0.000 0.242 247 S C 1.545 176.204 174.600 0.099 0.000 1.025 247 S CA 0.519 58.757 58.200 0.064 0.000 1.016 247 S CB 0.235 63.473 63.200 0.064 0.000 0.977 247 S HN 0.648 nan 8.310 nan 0.000 0.546 248 A N 1.159 124.026 122.820 0.077 0.000 1.902 248 A HA -0.091 4.247 4.320 0.030 0.000 0.217 248 A C 2.357 180.036 177.584 0.160 0.000 1.181 248 A CA 1.480 53.582 52.037 0.108 0.000 0.623 248 A CB -1.450 17.590 19.000 0.067 0.000 0.818 248 A HN 0.694 nan 8.150 nan 0.000 0.443 249 c N -0.774 117.894 118.600 0.114 0.000 2.432 249 c HA -0.084 4.504 4.570 0.030 0.000 0.277 249 c C 2.781 176.940 174.090 0.115 0.000 1.249 249 c CA 1.531 57.924 56.329 0.106 0.000 1.725 249 c CB -1.269 41.286 42.510 0.074 0.000 2.028 249 c HN 0.687 nan 8.230 nan 0.000 0.477 250 R N -1.405 119.162 120.500 0.111 0.000 2.091 250 R HA -0.198 4.161 4.340 0.030 0.000 0.238 250 R C 2.276 178.651 176.300 0.126 0.000 1.136 250 R CA 2.413 58.575 56.100 0.103 0.000 0.959 250 R CB -0.784 29.572 30.300 0.094 0.000 0.856 250 R HN 0.780 nan 8.270 nan 0.000 0.437 251 Y N 0.655 120.985 120.300 0.050 0.000 2.181 251 Y HA -0.165 4.403 4.550 0.030 0.000 0.288 251 Y C 1.872 177.814 175.900 0.070 0.000 1.146 251 Y CA 1.773 59.906 58.100 0.055 0.000 1.164 251 Y CB -0.099 38.391 38.460 0.050 0.000 0.982 251 Y HN 0.035 nan 8.280 nan 0.000 0.515 252 I N 0.028 120.727 120.570 0.215 0.000 2.226 252 I HA -0.343 3.845 4.170 0.030 0.000 0.245 252 I C 2.661 178.814 176.117 0.060 0.000 1.100 252 I CA 1.250 62.636 61.300 0.142 0.000 1.374 252 I CB -0.705 37.404 38.000 0.182 0.000 1.057 252 I HN 0.352 nan 8.210 nan 0.000 0.413 253 A N 0.406 123.264 122.820 0.062 0.000 1.902 253 A HA -0.240 4.098 4.320 0.030 0.000 0.217 253 A C 1.943 179.534 177.584 0.011 0.000 1.181 253 A CA 2.047 54.115 52.037 0.051 0.000 0.623 253 A CB -0.606 18.428 19.000 0.056 0.000 0.818 253 A HN 0.328 nan 8.150 nan 0.000 0.443 254 D N -0.426 119.952 120.400 -0.037 0.000 2.149 254 D HA -0.107 4.551 4.640 0.030 0.000 0.198 254 D C 1.925 178.159 176.300 -0.109 0.000 0.990 254 D CA 2.029 55.982 54.000 -0.078 0.000 0.839 254 D CB -0.346 40.379 40.800 -0.124 0.000 0.948 254 D HN 0.623 nan 8.370 nan 0.000 0.460 255 T N -2.569 111.881 114.554 -0.174 0.000 3.092 255 T HA 0.561 4.929 4.350 0.030 0.000 0.258 255 T C 0.684 175.429 174.700 0.074 0.000 1.031 255 T CA -0.233 61.790 62.100 -0.128 0.000 0.925 255 T CB 0.247 68.907 68.868 -0.347 0.000 1.036 255 T HN 0.076 nan 8.240 nan 0.000 0.544 256 A N 1.737 124.607 122.820 0.084 0.000 2.346 256 A HA 0.444 4.783 4.320 0.030 0.000 0.252 256 A C 0.195 177.860 177.584 0.136 0.000 1.089 256 A CA -0.624 51.507 52.037 0.157 0.000 0.797 256 A CB -0.248 18.824 19.000 0.120 0.000 1.047 256 A HN 0.603 nan 8.150 nan 0.000 0.494 257 N N 0.528 119.286 118.700 0.097 0.000 2.468 257 N HA 0.257 5.015 4.740 0.030 0.000 0.265 257 N C -0.698 174.814 175.510 0.004 0.000 1.199 257 N CA 0.405 53.441 53.050 -0.023 0.000 0.928 257 N CB 0.477 38.897 38.487 -0.112 0.000 1.059 257 N HN 0.495 nan 8.380 nan 0.000 0.467 258 K N 1.182 121.577 120.400 -0.008 0.000 2.292 258 K HA 0.396 4.734 4.320 0.030 0.000 0.257 258 K C 0.534 177.123 176.600 -0.020 0.000 0.940 258 K CA -0.833 55.452 56.287 -0.002 0.000 0.811 258 K CB 1.918 34.422 32.500 0.005 0.000 1.120 258 K HN 0.688 nan 8.250 nan 0.000 0.428 259 G N 2.422 111.207 108.800 -0.026 0.000 2.153 259 G HA2 -0.234 3.744 3.960 0.030 0.000 0.252 259 G HA3 -0.234 3.744 3.960 0.030 0.000 0.252 259 G C 0.042 174.915 174.900 -0.046 0.000 0.994 259 G CA 0.310 45.388 45.100 -0.036 0.000 0.698 259 G HN 0.746 nan 8.290 nan 0.000 0.521 260 D N -0.404 119.964 120.400 -0.054 0.000 2.379 260 D HA 0.188 4.846 4.640 0.030 0.000 0.208 260 D C 1.496 177.752 176.300 -0.073 0.000 1.065 260 D CA 0.126 54.092 54.000 -0.056 0.000 0.848 260 D CB 0.413 41.182 40.800 -0.052 0.000 0.949 260 D HN 0.471 nan 8.370 nan 0.000 0.509 261 L N 1.179 122.335 121.223 -0.111 0.000 2.334 261 L HA 0.249 4.607 4.340 0.030 0.000 0.277 261 L C 0.860 177.643 176.870 -0.144 0.000 1.075 261 L CA -0.474 54.270 54.840 -0.160 0.000 0.804 261 L CB 1.437 43.315 42.059 -0.302 0.000 1.174 261 L HN -0.116 nan 8.230 nan 0.000 0.438 262 S N 0.906 116.529 115.700 -0.128 0.000 2.690 262 S HA 0.335 4.823 4.470 0.030 0.000 0.291 262 S C 0.407 174.933 174.600 -0.124 0.000 1.138 262 S CA -0.611 57.527 58.200 -0.104 0.000 1.013 262 S CB 1.449 64.605 63.200 -0.073 0.000 1.053 262 S HN 0.745 nan 8.310 nan 0.000 0.539 263 N N -0.428 118.214 118.700 -0.097 0.000 2.747 263 N HA -0.127 4.632 4.740 0.030 0.000 0.249 263 N C -0.978 174.461 175.510 -0.120 0.000 1.107 263 N CA 0.409 53.401 53.050 -0.096 0.000 0.707 263 N CB -1.477 36.958 38.487 -0.087 0.000 1.054 263 N HN 0.652 nan 8.380 nan 0.000 0.555 264 I N 1.400 121.893 120.570 -0.127 0.000 2.312 264 I HA 0.290 4.479 4.170 0.030 0.000 0.291 264 I C -1.462 174.611 176.117 -0.074 0.000 1.031 264 I CA -1.806 59.422 61.300 -0.120 0.000 1.293 264 I CB 0.291 38.200 38.000 -0.153 0.000 1.403 264 I HN 0.013 nan 8.210 nan 0.000 0.484 265 P HA 0.040 nan 4.420 nan 0.000 0.269 265 P C -0.202 177.112 177.300 0.024 0.000 1.209 265 P CA -0.290 62.747 63.100 -0.105 0.000 0.776 265 P CB 0.334 31.826 31.700 -0.348 0.000 0.876 266 F N 2.100 122.016 119.950 -0.056 0.000 2.612 266 F HA 0.230 4.775 4.527 0.030 0.000 0.389 266 F C 1.618 177.428 175.800 0.017 0.000 1.055 266 F CA 2.228 60.218 58.000 -0.016 0.000 1.232 266 F CB -0.269 38.722 39.000 -0.015 0.000 1.044 266 F HN 0.660 nan 8.300 nan 0.000 0.560 267 G N 2.809 111.369 108.800 -0.400 0.000 2.213 267 G HA2 -0.231 3.748 3.960 0.030 0.000 0.226 267 G HA3 -0.231 3.748 3.960 0.030 0.000 0.226 267 G C 0.301 175.169 174.900 -0.052 0.000 0.992 267 G CA 0.030 45.007 45.100 -0.204 0.000 0.632 267 G HN 0.818 nan 8.290 nan 0.000 0.511 268 T N 1.830 116.385 114.554 0.002 0.000 2.882 268 T HA 0.558 4.926 4.350 0.030 0.000 0.287 268 T C 0.868 175.618 174.700 0.084 0.000 0.992 268 T CA 0.163 62.328 62.100 0.107 0.000 1.076 268 T CB 2.016 71.016 68.868 0.219 0.000 0.961 268 T HN 1.364 nan 8.240 nan 0.000 0.490 269 V N 2.165 122.160 119.914 0.135 0.000 2.763 269 V HA 0.199 4.337 4.120 0.030 0.000 0.306 269 V C 0.393 176.583 176.094 0.161 0.000 1.059 269 V CA -0.440 61.933 62.300 0.123 0.000 1.138 269 V CB 0.028 31.931 31.823 0.133 0.000 0.940 269 V HN 0.954 nan 8.190 nan 0.000 0.489 270 N N 4.003 122.737 118.700 0.057 0.000 3.044 270 N HA 0.588 5.346 4.740 0.030 0.000 0.254 270 N C -1.163 174.364 175.510 0.028 0.000 1.253 270 N CA -0.486 52.558 53.050 -0.011 0.000 0.944 270 N CB 0.209 38.661 38.487 -0.058 0.000 1.217 270 N HN 0.789 nan 8.380 nan 0.000 0.498 271 L N 2.626 123.918 121.223 0.116 0.000 2.470 271 L HA 0.495 4.853 4.340 0.030 0.000 0.268 271 L C -1.369 175.617 176.870 0.193 0.000 0.964 271 L CA -0.940 53.980 54.840 0.132 0.000 0.839 271 L CB 2.025 44.169 42.059 0.142 0.000 1.276 271 L HN 0.274 nan 8.230 nan 0.000 0.403 272 L N 3.228 124.532 121.223 0.135 0.000 2.333 272 L HA 0.781 5.139 4.340 0.030 0.000 0.280 272 L C 0.266 177.237 176.870 0.168 0.000 1.004 272 L CA -0.142 54.791 54.840 0.155 0.000 0.820 272 L CB 1.691 43.803 42.059 0.089 0.000 1.247 272 L HN 0.689 nan 8.230 nan 0.000 0.416 273 A N 4.285 127.210 122.820 0.175 0.000 2.565 273 A HA 0.302 4.640 4.320 0.030 0.000 0.237 273 A C -1.191 176.550 177.584 0.261 0.000 1.053 273 A CA 0.537 52.686 52.037 0.187 0.000 0.755 273 A CB -0.347 18.743 19.000 0.150 0.000 0.980 273 A HN 0.796 nan 8.150 nan 0.000 0.506 274 Y N 1.881 122.245 120.300 0.107 0.000 2.442 274 Y HA 0.316 4.883 4.550 0.030 0.000 0.330 274 Y C 0.534 176.531 175.900 0.161 0.000 1.100 274 Y CA -0.994 57.179 58.100 0.122 0.000 1.034 274 Y CB 1.190 39.711 38.460 0.101 0.000 1.285 274 Y HN 0.819 nan 8.280 nan 0.000 0.440 275 N N 3.061 121.635 118.700 -0.211 0.000 2.412 275 N HA -0.061 4.697 4.740 0.030 0.000 0.184 275 N C -0.561 174.792 175.510 -0.262 0.000 1.101 275 N CA 0.485 53.466 53.050 -0.115 0.000 0.881 275 N CB -0.102 38.381 38.487 -0.006 0.000 0.969 275 N HN 0.745 nan 8.380 nan 0.000 0.459 276 N N -0.039 118.025 118.700 -1.060 0.000 2.696 276 N HA -0.269 4.489 4.740 0.030 0.000 0.249 276 N C -1.248 174.204 175.510 -0.097 0.000 1.090 276 N CA 0.642 53.301 53.050 -0.651 0.000 0.716 276 N CB -1.285 37.060 38.487 -0.238 0.000 1.020 276 N HN 0.521 nan 8.380 nan 0.000 0.548 277 Y N 1.314 121.538 120.300 -0.126 0.000 2.393 277 Y HA 0.312 4.879 4.550 0.028 0.000 0.338 277 Y C 0.581 176.494 175.900 0.021 0.000 1.029 277 Y CA 0.017 58.135 58.100 0.029 0.000 1.239 277 Y CB 0.440 38.961 38.460 0.101 0.000 1.170 277 Y HN 0.224 nan 8.280 nan 0.000 0.515 278 Q N 5.678 125.167 119.800 -0.519 0.000 2.421 278 Q HA 0.735 5.093 4.340 0.030 0.000 0.242 278 Q C 0.213 175.655 176.000 -0.931 0.000 1.024 278 Q CA -0.308 55.187 55.803 -0.515 0.000 0.891 278 Q CB 0.196 nan 28.738 nan 0.000 1.222 278 Q HN 1.115 nan 8.270 nan 0.000 0.483 279 A N 0.000 122.297 122.820 -0.872 0.000 2.254 279 A HA 0.000 4.338 4.320 0.030 0.000 0.244 279 A CA 0.000 51.653 52.037 -0.641 0.000 0.836 279 A CB 0.000 18.793 19.000 -0.345 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486