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 3osz_1_A 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 IFGPGTDILS 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 0.000 177.207 177.584 -0.628 0.000 1.274 1 A CA 0.000 51.688 52.037 -0.581 0.000 0.836 1 A CB 0.000 18.459 19.000 -0.901 0.000 0.831 2 A N 0.400 122.991 122.820 -0.383 0.000 2.455 2 A HA 0.764 5.040 4.320 -0.074 0.000 0.300 2 A C -0.832 176.667 177.584 -0.141 0.000 1.040 2 A CA -0.217 51.647 52.037 -0.289 0.000 0.697 2 A CB 1.538 20.423 19.000 -0.193 0.000 1.265 2 A HN 1.071 nan 8.150 nan 0.000 0.407 3 Q N 1.993 121.750 119.800 -0.072 0.000 2.368 3 Q HA 0.483 4.779 4.340 -0.074 0.000 0.263 3 Q C -0.131 175.841 176.000 -0.046 0.000 1.009 3 Q CA -0.424 55.385 55.803 0.010 0.000 0.818 3 Q CB 0.942 29.754 28.738 0.123 0.000 1.239 3 Q HN 0.871 nan 8.270 nan 0.000 0.464 4 T N 1.218 115.742 114.554 -0.051 0.000 2.899 4 T HA 0.238 4.544 4.350 -0.074 0.000 0.295 4 T C 0.208 174.897 174.700 -0.018 0.000 1.033 4 T CA -0.129 61.945 62.100 -0.043 0.000 1.084 4 T CB 0.307 69.157 68.868 -0.029 0.000 0.979 4 T HN 0.895 nan 8.240 nan 0.000 0.532 5 N N -0.251 118.447 118.700 -0.003 0.000 2.725 5 N HA -0.120 4.576 4.740 -0.074 0.000 0.251 5 N C -0.066 175.454 175.510 0.016 0.000 1.031 5 N CA 0.261 53.320 53.050 0.015 0.000 0.720 5 N CB -1.361 37.135 38.487 0.014 0.000 0.930 5 N HN 1.048 nan 8.380 nan 0.000 0.543 6 A N 0.122 122.953 122.820 0.018 0.000 2.257 6 A HA 0.665 4.940 4.320 -0.074 0.000 0.289 6 A C -1.968 175.632 177.584 0.026 0.000 1.095 6 A CA -1.163 50.875 52.037 0.002 0.000 0.836 6 A CB 0.401 19.411 19.000 0.017 0.000 1.111 6 A HN 0.024 nan 8.150 nan 0.000 0.497 7 P HA -0.060 nan 4.420 nan 0.000 0.266 7 P C 0.977 178.279 177.300 0.003 0.000 1.195 7 P CA -0.125 62.994 63.100 0.031 0.000 0.768 7 P CB 0.286 31.985 31.700 -0.003 0.000 0.838 8 W N 3.161 124.461 121.300 0.000 0.000 2.325 8 W HA -0.177 4.439 4.660 -0.073 0.000 0.299 8 W C 1.263 177.765 176.519 -0.028 0.000 1.215 8 W CA 1.520 58.851 57.345 -0.023 0.000 1.244 8 W CB -1.988 27.441 29.460 -0.051 0.000 1.140 8 W HN 0.408 nan 8.180 nan 0.000 0.523 9 G N 2.121 110.310 108.800 -1.018 0.000 2.418 9 G HA2 -0.225 3.690 3.960 -0.074 0.000 0.217 9 G HA3 -0.225 3.690 3.960 -0.074 0.000 0.217 9 G C 1.843 176.499 174.900 -0.407 0.000 1.158 9 G CA 1.526 46.004 45.100 -1.036 0.000 0.771 9 G HN 0.320 nan 8.290 nan 0.000 0.545 10 L N 0.525 121.540 121.223 -0.346 0.000 2.056 10 L HA -0.031 4.264 4.340 -0.074 0.000 0.207 10 L C 3.421 180.104 176.870 -0.311 0.000 1.078 10 L CA 0.996 55.489 54.840 -0.578 0.000 0.749 10 L CB -0.524 41.042 42.059 -0.822 0.000 0.901 10 L HN 0.312 nan 8.230 nan 0.000 0.433 11 A N 0.244 123.026 122.820 -0.063 0.000 1.902 11 A HA -0.257 4.018 4.320 -0.074 0.000 0.217 11 A C 2.358 180.051 177.584 0.182 0.000 1.181 11 A CA 1.844 53.959 52.037 0.131 0.000 0.623 11 A CB -0.488 18.595 19.000 0.137 0.000 0.818 11 A HN 0.261 nan 8.150 nan 0.000 0.443 12 R N 0.594 121.177 120.500 0.139 0.000 2.081 12 R HA -0.122 4.174 4.340 -0.074 0.000 0.235 12 R C 1.711 178.115 176.300 0.173 0.000 1.131 12 R CA 1.914 58.119 56.100 0.174 0.000 0.960 12 R CB -0.868 29.568 30.300 0.227 0.000 0.856 12 R HN 0.710 nan 8.270 nan 0.000 0.436 13 I N -1.077 119.569 120.570 0.127 0.000 3.444 13 I HA 0.080 4.205 4.170 -0.074 0.000 0.287 13 I C 0.916 177.263 176.117 0.384 0.000 1.302 13 I CA 1.086 62.514 61.300 0.213 0.000 1.368 13 I CB 0.066 38.126 38.000 0.100 0.000 1.048 13 I HN 0.112 nan 8.210 nan 0.000 0.487 14 S N -1.569 114.383 115.700 0.420 0.000 2.663 14 S HA 0.399 4.825 4.470 -0.074 0.000 0.243 14 S C 0.402 175.348 174.600 0.576 0.000 1.009 14 S CA -0.289 58.225 58.200 0.523 0.000 0.988 14 S CB -0.235 63.309 63.200 0.574 0.000 0.896 14 S HN 0.384 nan 8.310 nan 0.000 0.502 15 S N 0.676 116.653 115.700 0.462 0.000 2.595 15 S HA 0.570 4.995 4.470 -0.074 0.000 0.281 15 S C 0.725 175.284 174.600 -0.068 0.000 1.117 15 S CA 0.056 58.415 58.200 0.265 0.000 0.873 15 S CB 1.624 64.957 63.200 0.221 0.000 1.108 15 S HN 0.427 nan 8.310 nan 0.000 0.477 16 T N -0.362 114.099 114.554 -0.155 0.000 3.081 16 T HA 0.303 4.608 4.350 -0.074 0.000 0.250 16 T C 0.556 175.174 174.700 -0.136 0.000 1.100 16 T CA 0.417 62.333 62.100 -0.307 0.000 1.038 16 T CB -0.393 68.336 68.868 -0.232 0.000 0.962 16 T HN 0.751 nan 8.240 nan 0.000 0.516 17 S N 0.695 116.367 115.700 -0.046 0.000 2.569 17 S HA 0.780 5.205 4.470 -0.074 0.000 0.280 17 S C -3.377 171.237 174.600 0.023 0.000 1.111 17 S CA -1.629 56.564 58.200 -0.012 0.000 0.887 17 S CB 2.198 65.399 63.200 0.002 0.000 1.095 17 S HN -0.003 nan 8.310 nan 0.000 0.476 18 P HA 0.547 nan 4.420 nan 0.000 0.277 18 P C 1.012 178.317 177.300 0.007 0.000 1.271 18 P CA 0.590 63.696 63.100 0.009 0.000 0.795 18 P CB 0.207 31.885 31.700 -0.036 0.000 1.101 19 G N -1.567 107.221 108.800 -0.020 0.000 2.176 19 G HA2 -0.203 3.712 3.960 -0.074 0.000 0.253 19 G HA3 -0.203 3.712 3.960 -0.074 0.000 0.253 19 G C 0.355 175.278 174.900 0.039 0.000 0.979 19 G CA 0.473 45.565 45.100 -0.014 0.000 0.641 19 G HN 0.903 nan 8.290 nan 0.000 0.530 20 T N -1.614 112.989 114.554 0.082 0.000 2.847 20 T HA 0.673 4.978 4.350 -0.074 0.000 0.279 20 T C 1.204 175.970 174.700 0.109 0.000 0.984 20 T CA 0.735 62.901 62.100 0.110 0.000 0.988 20 T CB 1.769 70.735 68.868 0.164 0.000 1.040 20 T HN 1.185 nan 8.240 nan 0.000 0.528 21 S N -1.444 114.312 115.700 0.092 0.000 2.780 21 S HA 0.270 4.696 4.470 -0.074 0.000 0.248 21 S C 0.164 174.785 174.600 0.034 0.000 1.036 21 S CA -0.602 57.642 58.200 0.073 0.000 1.061 21 S CB -0.012 63.222 63.200 0.057 0.000 1.037 21 S HN 0.761 nan 8.310 nan 0.000 0.584 22 T N 2.799 117.353 114.554 -0.001 0.000 2.797 22 T HA 0.441 4.747 4.350 -0.074 0.000 0.279 22 T C -1.615 172.973 174.700 -0.186 0.000 0.991 22 T CA -0.306 61.692 62.100 -0.171 0.000 0.979 22 T CB 1.017 69.656 68.868 -0.382 0.000 0.943 22 T HN 0.304 nan 8.240 nan 0.000 0.444 23 Y N 3.991 124.121 120.300 -0.284 0.000 2.385 23 Y HA 0.467 4.972 4.550 -0.075 0.000 0.341 23 Y C -1.470 174.336 175.900 -0.156 0.000 0.965 23 Y CA -2.214 55.797 58.100 -0.147 0.000 1.180 23 Y CB -0.078 38.331 38.460 -0.085 0.000 1.139 23 Y HN 0.555 nan 8.280 nan 0.000 0.502 24 Y N 7.473 127.733 120.300 -0.067 0.000 2.320 24 Y HA 0.453 4.958 4.550 -0.075 0.000 0.334 24 Y C -0.683 174.755 175.900 -0.770 0.000 1.055 24 Y CA -0.415 57.479 58.100 -0.342 0.000 1.143 24 Y CB 0.642 39.124 38.460 0.036 0.000 1.193 24 Y HN 0.558 nan 8.280 nan 0.000 0.477 25 Y N -0.816 118.789 120.300 -1.159 0.000 2.624 25 Y HA 0.381 4.886 4.550 -0.074 0.000 0.334 25 Y C -1.366 174.038 175.900 -0.828 0.000 1.155 25 Y CA -1.952 55.503 58.100 -1.075 0.000 1.046 25 Y CB 0.938 38.803 38.460 -0.993 0.000 1.316 25 Y HN 0.531 nan 8.280 nan 0.000 0.457 26 D N 1.421 121.753 120.400 -0.114 0.000 2.350 26 D HA 0.066 4.661 4.640 -0.074 0.000 0.249 26 D C 0.244 176.595 176.300 0.086 0.000 1.119 26 D CA 0.156 54.205 54.000 0.082 0.000 0.886 26 D CB 1.446 42.397 40.800 0.251 0.000 1.195 26 D HN 0.814 nan 8.370 nan 0.000 0.437 27 E N 1.156 121.334 120.200 -0.036 0.000 2.219 27 E HA -0.224 4.081 4.350 -0.074 0.000 0.198 27 E C 2.031 178.690 176.600 0.098 0.000 0.998 27 E CA 1.434 57.837 56.400 0.006 0.000 0.818 27 E CB -0.118 29.567 29.700 -0.025 0.000 0.741 27 E HN 0.566 nan 8.360 nan 0.000 0.477 28 S N 0.543 116.292 115.700 0.082 0.000 2.387 28 S HA -0.176 4.249 4.470 -0.074 0.000 0.230 28 S C 1.641 176.307 174.600 0.109 0.000 1.035 28 S CA 0.720 58.954 58.200 0.057 0.000 1.014 28 S CB -0.622 62.573 63.200 -0.008 0.000 0.836 28 S HN 0.475 nan 8.310 nan 0.000 0.466 29 A N 0.705 123.663 122.820 0.231 0.000 2.704 29 A HA 0.109 4.384 4.320 -0.074 0.000 0.299 29 A C 1.627 179.323 177.584 0.186 0.000 1.507 29 A CA 1.097 53.309 52.037 0.292 0.000 0.776 29 A CB -2.286 16.845 19.000 0.218 0.000 1.027 29 A HN 2.331 nan 8.150 nan 0.000 0.475 30 G N -2.068 106.822 108.800 0.150 0.000 2.162 30 G HA2 -0.306 3.610 3.960 -0.074 0.000 0.260 30 G HA3 -0.306 3.610 3.960 -0.074 0.000 0.260 30 G C 0.117 175.035 174.900 0.030 0.000 0.976 30 G CA 1.208 46.358 45.100 0.085 0.000 0.655 30 G HN 1.886 nan 8.290 nan 0.000 0.533 31 Q N -0.253 119.563 119.800 0.025 0.000 2.300 31 Q HA 0.410 4.706 4.340 -0.074 0.000 0.280 31 Q C 1.560 177.558 176.000 -0.003 0.000 1.033 31 Q CA 1.441 57.248 55.803 0.006 0.000 0.903 31 Q CB -0.005 28.740 28.738 0.012 0.000 1.195 31 Q HN 1.594 nan 8.270 nan 0.000 0.386 32 G N 2.379 111.174 108.800 -0.008 0.000 2.194 32 G HA2 -0.276 3.640 3.960 -0.074 0.000 0.236 32 G HA3 -0.276 3.640 3.960 -0.074 0.000 0.236 32 G C -0.034 174.868 174.900 0.004 0.000 0.987 32 G CA 0.214 45.313 45.100 -0.002 0.000 0.635 32 G HN 0.945 nan 8.290 nan 0.000 0.520 33 S N -1.116 114.584 115.700 -0.001 0.000 2.681 33 S HA 0.798 5.223 4.470 -0.074 0.000 0.299 33 S C -0.084 174.512 174.600 -0.007 0.000 1.113 33 S CA -0.182 58.026 58.200 0.013 0.000 1.013 33 S CB 2.668 65.880 63.200 0.020 0.000 1.076 33 S HN 0.944 nan 8.310 nan 0.000 0.534 34 c N 1.395 120.013 118.600 0.031 0.000 2.626 34 c HA 0.795 5.320 4.570 -0.074 0.000 0.310 34 c C -0.657 173.463 174.090 0.050 0.000 1.191 34 c CA -0.594 55.728 56.329 -0.011 0.000 1.517 34 c CB 1.131 43.735 42.510 0.156 0.000 2.102 34 c HN 0.772 nan 8.230 nan 0.000 0.479 35 V N 2.790 122.668 119.914 -0.060 0.000 2.483 35 V HA 0.355 4.430 4.120 -0.074 0.000 0.297 35 V C -1.218 174.902 176.094 0.043 0.000 1.027 35 V CA -0.544 61.786 62.300 0.049 0.000 0.855 35 V CB 1.119 32.943 31.823 0.002 0.000 0.995 35 V HN 0.786 nan 8.190 nan 0.000 0.424 36 Y N 3.281 123.666 120.300 0.141 0.000 2.327 36 Y HA 0.474 5.002 4.550 -0.037 0.000 0.336 36 Y C 0.329 176.289 175.900 0.100 0.000 1.035 36 Y CA -0.477 57.729 58.100 0.177 0.000 1.165 36 Y CB 1.625 40.197 38.460 0.187 0.000 1.181 36 Y HN 0.388 nan 8.280 nan 0.000 0.494 37 V N 6.396 126.424 119.914 0.191 0.000 2.311 37 V HA 0.262 4.338 4.120 -0.074 0.000 0.275 37 V C 0.001 176.184 176.094 0.148 0.000 1.022 37 V CA -0.734 61.638 62.300 0.119 0.000 0.830 37 V CB 0.383 32.223 31.823 0.029 0.000 1.012 37 V HN 0.580 nan 8.190 nan 0.000 0.452 38 I N 5.167 125.829 120.570 0.154 0.000 2.269 38 I HA 0.415 4.541 4.170 -0.074 0.000 0.293 38 I C 0.326 176.519 176.117 0.127 0.000 1.106 38 I CA 0.536 61.926 61.300 0.149 0.000 1.248 38 I CB 0.142 38.222 38.000 0.134 0.000 1.444 38 I HN 0.668 nan 8.210 nan 0.000 0.497 39 D N 2.367 122.842 120.400 0.125 0.000 4.113 39 D HA 0.086 4.682 4.640 -0.074 0.000 0.322 39 D C 0.899 177.262 176.300 0.105 0.000 1.576 39 D CA 0.054 54.133 54.000 0.132 0.000 0.977 39 D CB 1.169 42.060 40.800 0.152 0.000 1.429 39 D HN 0.336 nan 8.370 nan 0.000 0.645 40 T N -0.870 113.737 114.554 0.088 0.000 3.148 40 T HA 0.478 4.784 4.350 -0.074 0.000 0.253 40 T C 0.987 175.690 174.700 0.005 0.000 1.134 40 T CA 0.979 63.091 62.100 0.019 0.000 1.051 40 T CB -0.052 68.806 68.868 -0.016 0.000 0.959 40 T HN 0.798 nan 8.240 nan 0.000 0.525 41 G N 0.672 109.485 108.800 0.023 0.000 2.434 41 G HA2 0.139 4.055 3.960 -0.074 0.000 0.671 41 G HA3 0.139 4.055 3.960 -0.074 0.000 0.671 41 G C -1.361 173.518 174.900 -0.035 0.000 1.280 41 G CA -0.689 44.412 45.100 0.001 0.000 0.975 41 G HN 0.541 nan 8.290 nan 0.000 0.510 42 I N -0.034 120.501 120.570 -0.057 0.000 2.569 42 I HA 0.341 4.467 4.170 -0.074 0.000 0.290 42 I C 0.092 176.175 176.117 -0.055 0.000 1.088 42 I CA -0.620 60.621 61.300 -0.099 0.000 1.047 42 I CB 2.308 40.165 38.000 -0.239 0.000 1.237 42 I HN 0.697 nan 8.210 nan 0.000 0.421 43 E N 5.037 125.256 120.200 0.031 0.000 1.775 43 E HA 0.237 4.543 4.350 -0.074 0.000 0.266 43 E C 1.043 177.745 176.600 0.169 0.000 1.191 43 E CA -0.062 56.395 56.400 0.096 0.000 1.048 43 E CB 0.763 30.549 29.700 0.143 0.000 1.081 43 E HN 0.798 nan 8.360 nan 0.000 0.434 44 A N 2.980 125.825 122.820 0.041 0.000 2.076 44 A HA -0.202 4.074 4.320 -0.074 0.000 0.220 44 A C 2.078 179.759 177.584 0.162 0.000 1.160 44 A CA 1.721 53.773 52.037 0.025 0.000 0.653 44 A CB -0.345 18.633 19.000 -0.036 0.000 0.801 44 A HN 0.625 nan 8.150 nan 0.000 0.455 45 S N -1.411 114.379 115.700 0.151 0.000 2.603 45 S HA -0.011 4.414 4.470 -0.074 0.000 0.220 45 S C 0.570 175.270 174.600 0.167 0.000 0.967 45 S CA 0.024 58.300 58.200 0.128 0.000 0.920 45 S CB -0.761 62.477 63.200 0.064 0.000 0.773 45 S HN 0.690 nan 8.310 nan 0.000 0.529 46 H N 3.114 122.293 119.070 0.183 0.000 3.046 46 H HA 0.173 4.685 4.556 -0.074 0.000 0.303 46 H C -1.673 173.671 175.328 0.028 0.000 1.002 46 H CA -1.292 54.810 56.048 0.091 0.000 1.460 46 H CB 0.762 30.551 29.762 0.044 0.000 1.493 46 H HN 0.050 nan 8.280 nan 0.000 0.559 47 P HA -0.243 nan 4.420 nan 0.000 0.217 47 P C 1.045 178.404 177.300 0.098 0.000 1.148 47 P CA 1.236 64.392 63.100 0.093 0.000 0.834 47 P CB 0.279 31.990 31.700 0.020 0.000 0.783 48 E N -1.914 118.374 120.200 0.145 0.000 2.333 48 E HA -0.111 4.195 4.350 -0.074 0.000 0.198 48 E C 1.325 177.742 176.600 -0.304 0.000 1.007 48 E CA 0.904 57.193 56.400 -0.186 0.000 0.845 48 E CB -0.435 28.997 29.700 -0.446 0.000 0.766 48 E HN 0.382 nan 8.360 nan 0.000 0.507 49 F N 0.533 120.501 119.950 0.030 0.000 2.754 49 F HA 0.098 4.583 4.527 -0.070 0.000 0.297 49 F C 0.800 176.588 175.800 -0.020 0.000 1.122 49 F CA 0.091 58.078 58.000 -0.021 0.000 1.400 49 F CB 0.000 38.986 39.000 -0.024 0.000 1.117 49 F HN -0.081 nan 8.300 nan 0.000 0.587 50 E N -0.409 119.871 120.200 0.135 0.000 2.539 50 E HA -0.279 4.027 4.350 -0.074 0.000 0.253 50 E C 1.492 178.136 176.600 0.072 0.000 1.145 50 E CA 0.315 56.761 56.400 0.077 0.000 0.738 50 E CB -1.809 27.916 29.700 0.041 0.000 1.308 50 E HN 0.584 nan 8.360 nan 0.000 0.409 51 G N -0.098 108.761 108.800 0.099 0.000 2.168 51 G HA2 -0.419 3.496 3.960 -0.074 0.000 0.263 51 G HA3 -0.419 3.496 3.960 -0.074 0.000 0.263 51 G C 0.680 175.589 174.900 0.015 0.000 0.977 51 G CA 0.674 45.807 45.100 0.054 0.000 0.659 51 G HN 0.402 nan 8.290 nan 0.000 0.533 52 R N 0.089 120.600 120.500 0.017 0.000 2.310 52 R HA 0.514 4.809 4.340 -0.074 0.000 0.202 52 R C 1.106 177.305 176.300 -0.169 0.000 0.933 52 R CA 0.737 56.800 56.100 -0.062 0.000 1.054 52 R CB 0.372 30.648 30.300 -0.039 0.000 0.985 52 R HN 0.566 nan 8.270 nan 0.000 0.489 53 A N 1.494 124.215 122.820 -0.166 0.000 2.365 53 A HA 0.507 4.783 4.320 -0.074 0.000 0.318 53 A C -0.920 176.548 177.584 -0.193 0.000 1.091 53 A CA -0.652 51.193 52.037 -0.320 0.000 0.763 53 A CB 1.215 19.809 19.000 -0.677 0.000 1.248 53 A HN 0.198 nan 8.150 nan 0.000 0.442 54 Q N 1.408 121.114 119.800 -0.155 0.000 2.426 54 Q HA 0.569 4.865 4.340 -0.074 0.000 0.278 54 Q C -1.540 174.476 176.000 0.026 0.000 1.007 54 Q CA -1.006 54.778 55.803 -0.031 0.000 0.850 54 Q CB 1.099 29.862 28.738 0.043 0.000 1.427 54 Q HN 0.493 nan 8.270 nan 0.000 0.391 55 M N 2.567 122.175 119.600 0.013 0.000 2.211 55 M HA 0.164 4.599 4.480 -0.074 0.000 0.356 55 M C 0.647 176.971 176.300 0.040 0.000 1.216 55 M CA -0.233 55.078 55.300 0.019 0.000 1.134 55 M CB 1.220 33.815 32.600 -0.007 0.000 1.564 55 M HN 0.821 nan 8.290 nan 0.000 0.463 56 V N 0.239 120.182 119.914 0.048 0.000 3.604 56 V HA 0.445 4.520 4.120 -0.074 0.000 0.277 56 V C 0.068 176.119 176.094 -0.072 0.000 1.399 56 V CA 0.141 62.467 62.300 0.042 0.000 1.034 56 V CB 0.278 32.165 31.823 0.107 0.000 0.824 56 V HN 0.830 nan 8.190 nan 0.000 0.439 57 K N 0.048 120.344 120.400 -0.174 0.000 2.583 57 K HA 0.614 4.890 4.320 -0.074 0.000 0.260 57 K C -1.137 175.262 176.600 -0.335 0.000 0.931 57 K CA 0.474 56.497 56.287 -0.440 0.000 0.849 57 K CB 1.944 33.825 32.500 -1.031 0.000 1.347 57 K HN 0.244 nan 8.250 nan 0.000 0.425 58 T N 2.788 117.092 114.554 -0.417 0.000 2.909 58 T HA 0.504 4.810 4.350 -0.074 0.000 0.299 58 T C -0.964 173.419 174.700 -0.528 0.000 1.073 58 T CA -0.282 61.661 62.100 -0.262 0.000 0.999 58 T CB 0.557 69.370 68.868 -0.092 0.000 1.098 58 T HN 0.491 nan 8.240 nan 0.000 0.477 59 Y N 2.131 122.295 120.300 -0.226 0.000 2.584 59 Y HA 0.440 4.936 4.550 -0.090 0.000 0.254 59 Y C -0.370 175.004 175.900 -0.877 0.000 1.177 59 Y CA -0.495 57.298 58.100 -0.512 0.000 1.216 59 Y CB 0.331 38.448 38.460 -0.571 0.000 1.172 59 Y HN 0.545 nan 8.280 nan 0.000 0.529 60 Y N -3.557 116.655 120.300 -0.146 0.000 2.833 60 Y HA 0.224 4.731 4.550 -0.072 0.000 0.319 60 Y C 0.645 176.363 175.900 -0.304 0.000 1.254 60 Y CA -1.836 56.079 58.100 -0.308 0.000 1.138 60 Y CB 0.052 38.413 38.460 -0.164 0.000 1.352 60 Y HN -0.144 nan 8.280 nan 0.000 0.546 61 Y N -0.693 119.704 120.300 0.162 0.000 2.256 61 Y HA -0.062 4.446 4.550 -0.070 0.000 0.288 61 Y C 1.364 177.290 175.900 0.044 0.000 1.155 61 Y CA 1.234 59.375 58.100 0.069 0.000 1.203 61 Y CB -0.252 38.244 38.460 0.061 0.000 0.980 61 Y HN 0.290 nan 8.280 nan 0.000 0.530 62 S N -1.166 114.654 115.700 0.200 0.000 2.632 62 S HA 0.428 4.853 4.470 -0.074 0.000 0.289 62 S C 0.701 175.344 174.600 0.072 0.000 1.115 62 S CA -0.252 58.013 58.200 0.109 0.000 0.889 62 S CB 1.292 64.552 63.200 0.100 0.000 1.116 62 S HN 0.147 nan 8.310 nan 0.000 0.486 63 S N 1.265 116.984 115.700 0.033 0.000 2.540 63 S HA 0.253 4.678 4.470 -0.074 0.000 0.218 63 S C 0.650 175.258 174.600 0.012 0.000 0.977 63 S CA -0.409 57.799 58.200 0.014 0.000 0.918 63 S CB -0.207 62.985 63.200 -0.013 0.000 0.806 63 S HN 0.710 nan 8.310 nan 0.000 0.496 64 R N 1.979 122.488 120.500 0.015 0.000 2.590 64 R HA 0.102 4.398 4.340 -0.074 0.000 0.274 64 R C -1.067 175.224 176.300 -0.015 0.000 1.061 64 R CA -0.100 56.001 56.100 0.001 0.000 1.081 64 R CB 0.217 30.521 30.300 0.006 0.000 0.984 64 R HN 0.096 nan 8.270 nan 0.000 0.448 65 D N 3.049 123.427 120.400 -0.036 0.000 2.393 65 D HA 0.149 4.744 4.640 -0.074 0.000 0.232 65 D C 0.434 176.679 176.300 -0.091 0.000 1.192 65 D CA -0.121 53.837 54.000 -0.070 0.000 0.882 65 D CB 1.075 41.819 40.800 -0.093 0.000 1.038 65 D HN 0.703 nan 8.370 nan 0.000 0.499 66 G N 3.543 112.295 108.800 -0.081 0.000 3.189 66 G HA2 -0.122 3.793 3.960 -0.074 0.000 0.225 66 G HA3 -0.122 3.793 3.960 -0.074 0.000 0.225 66 G C 1.045 175.893 174.900 -0.088 0.000 1.159 66 G CA -0.281 44.777 45.100 -0.070 0.000 0.763 66 G HN 0.496 nan 8.290 nan 0.000 0.549 67 N N 0.014 118.631 118.700 -0.138 0.000 2.646 67 N HA 0.145 4.840 4.740 -0.074 0.000 0.214 67 N C 1.733 177.031 175.510 -0.353 0.000 1.042 67 N CA 1.574 54.542 53.050 -0.135 0.000 0.925 67 N CB 0.580 39.012 38.487 -0.091 0.000 1.383 67 N HN 0.297 nan 8.380 nan 0.000 0.439 68 G N 0.452 108.902 108.800 -0.583 0.000 2.352 68 G HA2 -0.241 3.675 3.960 -0.074 0.000 0.204 68 G HA3 -0.241 3.675 3.960 -0.074 0.000 0.204 68 G C 0.927 175.261 174.900 -0.944 0.000 1.004 68 G CA 0.469 44.734 45.100 -1.391 0.000 0.648 68 G HN 0.549 nan 8.290 nan 0.000 0.491 69 H N 1.334 120.138 119.070 -0.444 0.000 2.290 69 H HA -0.112 4.399 4.556 -0.076 0.000 0.298 69 H C 2.732 178.041 175.328 -0.031 0.000 1.087 69 H CA 2.835 58.833 56.048 -0.084 0.000 1.291 69 H CB -0.588 29.161 29.762 -0.021 0.000 1.369 69 H HN 0.453 nan 8.280 nan 0.000 0.492 70 G N -0.751 108.050 108.800 0.003 0.000 2.422 70 G HA2 -0.232 3.684 3.960 -0.074 0.000 0.218 70 G HA3 -0.232 3.684 3.960 -0.074 0.000 0.218 70 G C 1.772 176.645 174.900 -0.044 0.000 1.146 70 G CA 1.200 46.291 45.100 -0.014 0.000 0.769 70 G HN 0.421 nan 8.290 nan 0.000 0.547 71 T N -0.421 114.089 114.554 -0.074 0.000 2.867 71 T HA -0.072 4.234 4.350 -0.074 0.000 0.268 71 T C 1.997 176.737 174.700 0.068 0.000 1.057 71 T CA 1.057 63.165 62.100 0.013 0.000 1.136 71 T CB -0.299 68.545 68.868 -0.039 0.000 0.874 71 T HN 0.387 nan 8.240 nan 0.000 0.466 72 H N 0.345 119.383 119.070 -0.054 0.000 2.326 72 H HA -0.065 4.445 4.556 -0.075 0.000 0.301 72 H C 2.331 177.630 175.328 -0.048 0.000 1.081 72 H CA 1.515 57.574 56.048 0.019 0.000 1.334 72 H CB -0.448 29.407 29.762 0.155 0.000 1.385 72 H HN 0.337 nan 8.280 nan 0.000 0.504 73 C N 0.989 120.318 119.300 0.047 0.000 2.432 73 C HA -0.052 4.364 4.460 -0.074 0.000 0.277 73 C C 3.233 178.207 174.990 -0.027 0.000 1.249 73 C CA 0.982 59.990 59.018 -0.016 0.000 1.725 73 C CB -1.236 26.456 27.740 -0.079 0.000 2.028 73 C HN 0.695 nan 8.230 nan 0.000 0.477 74 A N 0.859 123.679 122.820 -0.000 0.000 1.940 74 A HA 0.009 4.285 4.320 -0.074 0.000 0.219 74 A C 2.392 180.057 177.584 0.136 0.000 1.176 74 A CA 2.143 54.187 52.037 0.012 0.000 0.631 74 A CB -1.209 17.738 19.000 -0.089 0.000 0.814 74 A HN 0.577 nan 8.150 nan 0.000 0.446 75 G N -1.412 107.480 108.800 0.153 0.000 2.422 75 G HA2 -0.122 3.793 3.960 -0.074 0.000 0.218 75 G HA3 -0.122 3.793 3.960 -0.074 0.000 0.218 75 G C 1.505 176.353 174.900 -0.087 0.000 1.146 75 G CA 1.559 46.678 45.100 0.032 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 T N 0.545 114.998 114.554 -0.168 0.000 2.951 76 T HA -0.014 4.292 4.350 -0.074 0.000 0.268 76 T C 2.520 177.061 174.700 -0.265 0.000 1.073 76 T CA 0.882 62.809 62.100 -0.290 0.000 1.134 76 T CB 0.028 68.676 68.868 -0.368 0.000 0.884 76 T HN 0.085 nan 8.240 nan 0.000 0.479 77 V N 0.550 120.378 119.914 -0.142 0.000 2.255 77 V HA 0.148 4.223 4.120 -0.074 0.000 0.243 77 V C 2.019 178.063 176.094 -0.084 0.000 1.038 77 V CA 1.753 63.991 62.300 -0.104 0.000 1.008 77 V CB -0.439 31.351 31.823 -0.054 0.000 0.645 77 V HN 0.549 nan 8.190 nan 0.000 0.449 78 G N 0.040 108.824 108.800 -0.027 0.000 5.302 78 G HA2 0.300 4.215 3.960 -0.074 0.000 0.223 78 G HA3 0.300 4.215 3.960 -0.074 0.000 0.223 78 G C 0.021 174.949 174.900 0.046 0.000 0.832 78 G CA 0.481 45.574 45.100 -0.012 0.000 0.714 78 G HN 0.487 nan 8.290 nan 0.000 0.444 79 S N -0.219 115.478 115.700 -0.006 0.000 2.617 79 S HA 0.328 4.753 4.470 -0.074 0.000 0.269 79 S C 1.723 176.226 174.600 -0.162 0.000 1.292 79 S CA -0.227 57.895 58.200 -0.130 0.000 1.010 79 S CB 1.825 64.850 63.200 -0.292 0.000 0.944 79 S HN 0.597 nan 8.310 nan 0.000 0.536 80 R N 0.866 121.261 120.500 -0.175 0.000 2.091 80 R HA -0.110 4.186 4.340 -0.074 0.000 0.238 80 R C 1.215 177.358 176.300 -0.262 0.000 1.136 80 R CA 1.974 57.973 56.100 -0.169 0.000 0.959 80 R CB -1.524 28.703 30.300 -0.121 0.000 0.856 80 R HN 0.669 nan 8.270 nan 0.000 0.437 81 T N -0.459 113.837 114.554 -0.429 0.000 3.031 81 T HA 0.057 4.363 4.350 -0.074 0.000 0.254 81 T C 0.531 174.717 174.700 -0.857 0.000 1.060 81 T CA 0.749 62.429 62.100 -0.700 0.000 1.135 81 T CB 0.009 68.250 68.868 -1.045 0.000 0.896 81 T HN 0.338 nan 8.240 nan 0.000 0.472 82 Y N 1.053 121.221 120.300 -0.219 0.000 2.481 82 Y HA 0.540 5.045 4.550 -0.075 0.000 0.247 82 Y C 1.374 177.087 175.900 -0.311 0.000 1.151 82 Y CA -1.341 56.602 58.100 -0.261 0.000 1.238 82 Y CB 0.132 38.421 38.460 -0.285 0.000 1.179 82 Y HN 0.126 nan 8.280 nan 0.000 0.524 83 G N -0.423 108.250 108.800 -0.212 0.000 2.437 83 G HA2 0.417 4.332 3.960 -0.074 0.000 0.319 83 G HA3 0.417 4.332 3.960 -0.074 0.000 0.319 83 G C 0.531 175.258 174.900 -0.288 0.000 1.158 83 G CA -0.366 44.597 45.100 -0.229 0.000 0.899 83 G HN -0.001 nan 8.290 nan 0.000 0.502 84 V N 1.182 120.924 119.914 -0.286 0.000 2.302 84 V HA 0.130 4.205 4.120 -0.074 0.000 0.243 84 V C 1.919 177.926 176.094 -0.145 0.000 1.036 84 V CA 1.876 64.017 62.300 -0.264 0.000 1.020 84 V CB -0.328 31.362 31.823 -0.221 0.000 0.657 84 V HN 0.804 nan 8.190 nan 0.000 0.453 85 A N -0.106 122.662 122.820 -0.087 0.000 2.690 85 A HA 0.368 4.643 4.320 -0.074 0.000 0.342 85 A C 0.973 178.533 177.584 -0.040 0.000 1.410 85 A CA -0.426 51.611 52.037 -0.001 0.000 0.958 85 A CB -0.006 19.031 19.000 0.062 0.000 1.153 85 A HN 0.418 nan 8.150 nan 0.000 0.497 86 K N 0.632 120.980 120.400 -0.086 0.000 2.442 86 K HA -0.081 4.194 4.320 -0.074 0.000 0.198 86 K C 0.702 177.289 176.600 -0.022 0.000 1.044 86 K CA 1.103 57.343 56.287 -0.079 0.000 0.948 86 K CB 0.089 32.511 32.500 -0.130 0.000 0.762 86 K HN 0.562 nan 8.250 nan 0.000 0.472 87 K N 0.194 120.597 120.400 0.005 0.000 2.438 87 K HA 0.071 4.346 4.320 -0.074 0.000 0.205 87 K C 0.205 176.796 176.600 -0.016 0.000 1.033 87 K CA -0.098 56.192 56.287 0.006 0.000 1.089 87 K CB 1.224 33.740 32.500 0.027 0.000 0.857 87 K HN -0.061 nan 8.250 nan 0.000 0.522 88 T N 0.604 115.141 114.554 -0.028 0.000 2.816 88 T HA 0.084 4.390 4.350 -0.074 0.000 0.282 88 T C -0.478 174.144 174.700 -0.131 0.000 0.993 88 T CA -0.335 61.729 62.100 -0.060 0.000 0.994 88 T CB 1.043 69.882 68.868 -0.049 0.000 1.025 88 T HN 0.035 nan 8.240 nan 0.000 0.529 89 Q N 2.105 121.775 119.800 -0.217 0.000 2.257 89 Q HA 0.560 4.856 4.340 -0.074 0.000 0.255 89 Q C -1.538 174.104 176.000 -0.598 0.000 0.920 89 Q CA -0.248 55.313 55.803 -0.404 0.000 0.927 89 Q CB 0.677 29.136 28.738 -0.466 0.000 1.229 89 Q HN 0.588 nan 8.270 nan 0.000 0.433 90 L N 4.320 125.170 121.223 -0.621 0.000 2.317 90 L HA 0.590 4.886 4.340 -0.074 0.000 0.281 90 L C -0.996 175.453 176.870 -0.701 0.000 1.024 90 L CA -0.644 53.851 54.840 -0.576 0.000 0.810 90 L CB 0.989 42.799 42.059 -0.414 0.000 1.240 90 L HN 0.613 nan 8.230 nan 0.000 0.427 91 F N 0.638 120.396 119.950 -0.321 0.000 2.493 91 F HA 0.615 5.103 4.527 -0.064 0.000 0.329 91 F C 0.692 176.394 175.800 -0.164 0.000 1.126 91 F CA -1.026 56.777 58.000 -0.328 0.000 0.937 91 F CB 1.987 40.561 39.000 -0.711 0.000 1.146 91 F HN 0.370 nan 8.300 nan 0.000 0.442 92 G N 1.891 110.749 108.800 0.096 0.000 2.343 92 G HA2 0.565 4.480 3.960 -0.074 0.000 0.319 92 G HA3 0.565 4.480 3.960 -0.074 0.000 0.319 92 G C -1.541 173.432 174.900 0.122 0.000 1.126 92 G CA -0.612 44.531 45.100 0.072 0.000 0.889 92 G HN 0.454 nan 8.290 nan 0.000 0.457 93 V N 2.707 122.712 119.914 0.152 0.000 2.349 93 V HA 0.291 4.367 4.120 -0.074 0.000 0.284 93 V C 0.205 176.385 176.094 0.142 0.000 1.014 93 V CA -0.990 61.396 62.300 0.143 0.000 0.826 93 V CB 1.419 33.385 31.823 0.239 0.000 1.009 93 V HN 0.797 nan 8.190 nan 0.000 0.431 94 K N 3.714 124.188 120.400 0.124 0.000 2.262 94 K HA 0.370 4.646 4.320 -0.074 0.000 0.288 94 K C 0.218 177.027 176.600 0.348 0.000 1.090 94 K CA -0.038 56.360 56.287 0.185 0.000 0.918 94 K CB 1.080 33.675 32.500 0.157 0.000 1.139 94 K HN 0.496 nan 8.250 nan 0.000 0.462 95 V N 5.633 125.719 119.914 0.288 0.000 3.645 95 V HA 0.200 4.276 4.120 -0.074 0.000 0.275 95 V C -0.120 176.170 176.094 0.327 0.000 1.356 95 V CA -0.037 62.422 62.300 0.266 0.000 1.051 95 V CB 0.213 32.088 31.823 0.087 0.000 0.828 95 V HN 0.639 nan 8.190 nan 0.000 0.441 96 L N 1.163 122.514 121.223 0.213 0.000 2.334 96 L HA 0.501 4.797 4.340 -0.074 0.000 0.276 96 L C -0.243 176.448 176.870 -0.298 0.000 1.014 96 L CA -0.961 53.894 54.840 0.025 0.000 0.815 96 L CB 1.776 43.827 42.059 -0.014 0.000 1.268 96 L HN 0.235 nan 8.230 nan 0.000 0.428 97 D N -0.429 119.645 120.400 -0.544 0.000 2.414 97 D HA -0.004 4.591 4.640 -0.074 0.000 0.259 97 D C 0.242 176.336 176.300 -0.343 0.000 1.269 97 D CA -0.437 53.098 54.000 -0.774 0.000 1.028 97 D CB 0.566 40.994 40.800 -0.621 0.000 1.093 97 D HN 0.356 nan 8.370 nan 0.000 0.545 98 D N -1.232 119.016 120.400 -0.253 0.000 2.378 98 D HA -0.045 4.550 4.640 -0.074 0.000 0.227 98 D C 0.279 176.522 176.300 -0.094 0.000 1.012 98 D CA 0.323 54.241 54.000 -0.136 0.000 0.905 98 D CB -0.192 40.555 40.800 -0.088 0.000 0.895 98 D HN 0.280 nan 8.370 nan 0.000 0.532 99 N N -0.505 118.132 118.700 -0.106 0.000 2.205 99 N HA 0.097 4.793 4.740 -0.074 0.000 0.201 99 N C 1.255 176.714 175.510 -0.084 0.000 1.128 99 N CA 0.495 53.503 53.050 -0.070 0.000 0.867 99 N CB 1.378 39.831 38.487 -0.057 0.000 0.996 99 N HN 0.166 nan 8.380 nan 0.000 0.503 100 G N 0.204 108.935 108.800 -0.115 0.000 2.141 100 G HA2 -0.235 3.680 3.960 -0.074 0.000 0.242 100 G HA3 -0.235 3.680 3.960 -0.074 0.000 0.242 100 G C -0.057 174.771 174.900 -0.121 0.000 0.982 100 G CA 0.190 45.204 45.100 -0.142 0.000 0.662 100 G HN 0.297 nan 8.290 nan 0.000 0.527 101 S N -0.632 115.008 115.700 -0.100 0.000 2.638 101 S HA 0.877 5.302 4.470 -0.074 0.000 0.298 101 S C 0.402 174.988 174.600 -0.024 0.000 1.111 101 S CA 0.224 58.386 58.200 -0.063 0.000 1.027 101 S CB 1.907 65.076 63.200 -0.052 0.000 1.064 101 S HN 1.680 nan 8.310 nan 0.000 0.525 102 G N 1.111 109.919 108.800 0.014 0.000 2.702 102 G HA2 0.417 4.332 3.960 -0.074 0.000 0.296 102 G HA3 0.417 4.332 3.960 -0.074 0.000 0.296 102 G C -1.854 173.067 174.900 0.036 0.000 1.463 102 G CA -0.704 44.446 45.100 0.083 0.000 0.890 102 G HN 0.545 nan 8.290 nan 0.000 0.534 103 Q N 0.288 120.113 119.800 0.041 0.000 2.260 103 Q HA 0.217 4.512 4.340 -0.074 0.000 0.242 103 Q C 0.355 176.410 176.000 0.092 0.000 0.932 103 Q CA -0.849 54.955 55.803 0.001 0.000 0.891 103 Q CB 1.399 30.133 28.738 -0.007 0.000 1.222 103 Q HN 0.596 nan 8.270 nan 0.000 0.453 104 Y N 0.919 121.190 120.300 -0.048 0.000 2.193 104 Y HA -0.263 4.245 4.550 -0.069 0.000 0.285 104 Y C 2.610 178.457 175.900 -0.089 0.000 1.166 104 Y CA 1.685 59.747 58.100 -0.063 0.000 1.181 104 Y CB -0.676 37.749 38.460 -0.057 0.000 0.976 104 Y HN 0.693 nan 8.280 nan 0.000 0.520 105 S N -1.728 114.016 115.700 0.073 0.000 2.382 105 S HA -0.164 4.262 4.470 -0.074 0.000 0.228 105 S C 1.983 176.511 174.600 -0.120 0.000 1.027 105 S CA 1.641 59.824 58.200 -0.028 0.000 0.991 105 S CB -0.986 62.196 63.200 -0.030 0.000 0.823 105 S HN 0.401 nan 8.310 nan 0.000 0.469 106 T N 2.644 117.107 114.554 -0.152 0.000 2.777 106 T HA 0.180 4.485 4.350 -0.074 0.000 0.266 106 T C 1.730 176.199 174.700 -0.385 0.000 1.040 106 T CA 1.300 63.184 62.100 -0.359 0.000 1.141 106 T CB -0.452 68.236 68.868 -0.300 0.000 0.868 106 T HN 0.384 nan 8.240 nan 0.000 0.444 107 I N 0.582 121.058 120.570 -0.158 0.000 2.226 107 I HA -0.119 4.007 4.170 -0.074 0.000 0.245 107 I C 2.166 178.207 176.117 -0.127 0.000 1.100 107 I CA 1.266 62.505 61.300 -0.102 0.000 1.374 107 I CB -0.343 37.662 38.000 0.010 0.000 1.057 107 I HN 0.214 nan 8.210 nan 0.000 0.413 108 I N 0.627 121.119 120.570 -0.130 0.000 2.252 108 I HA -0.256 3.869 4.170 -0.074 0.000 0.245 108 I C 2.765 178.818 176.117 -0.107 0.000 1.102 108 I CA 1.228 62.458 61.300 -0.117 0.000 1.385 108 I CB -0.432 37.502 38.000 -0.110 0.000 1.064 108 I HN 0.167 nan 8.210 nan 0.000 0.414 109 A N 0.866 123.586 122.820 -0.166 0.000 1.933 109 A HA -0.121 4.155 4.320 -0.074 0.000 0.218 109 A C 2.426 179.983 177.584 -0.046 0.000 1.175 109 A CA 1.838 53.797 52.037 -0.130 0.000 0.628 109 A CB -1.363 17.489 19.000 -0.247 0.000 0.814 109 A HN 0.461 nan 8.150 nan 0.000 0.444 110 G N -0.734 107.957 108.800 -0.182 0.000 2.422 110 G HA2 -0.200 3.715 3.960 -0.074 0.000 0.218 110 G HA3 -0.200 3.715 3.960 -0.074 0.000 0.218 110 G C 1.632 176.606 174.900 0.123 0.000 1.146 110 G CA 1.127 46.254 45.100 0.045 0.000 0.769 110 G HN 0.466 nan 8.290 nan 0.000 0.547 111 M N 0.552 120.166 119.600 0.024 0.000 2.132 111 M HA -0.019 4.417 4.480 -0.074 0.000 0.263 111 M C 1.966 178.262 176.300 -0.008 0.000 1.065 111 M CA 1.216 56.516 55.300 0.001 0.000 1.122 111 M CB -0.269 32.309 32.600 -0.036 0.000 1.365 111 M HN 0.071 nan 8.290 nan 0.000 0.411 112 D N 0.064 120.469 120.400 0.009 0.000 2.178 112 D HA -0.130 4.466 4.640 -0.074 0.000 0.202 112 D C 1.667 177.970 176.300 0.006 0.000 0.974 112 D CA 1.045 55.041 54.000 -0.006 0.000 0.841 112 D CB -0.300 40.502 40.800 0.003 0.000 0.953 112 D HN 0.277 nan 8.370 nan 0.000 0.478 113 F N 1.728 121.659 119.950 -0.031 0.000 2.102 113 F HA -0.226 4.269 4.527 -0.053 0.000 0.298 113 F C 2.157 177.891 175.800 -0.110 0.000 1.105 113 F CA 1.110 59.096 58.000 -0.023 0.000 1.239 113 F CB -0.317 38.723 39.000 0.067 0.000 0.991 113 F HN -0.231 nan 8.300 nan 0.000 0.474 114 V N 0.838 120.660 119.914 -0.153 0.000 2.343 114 V HA -0.314 3.761 4.120 -0.074 0.000 0.247 114 V C 2.801 178.596 176.094 -0.499 0.000 1.051 114 V CA 1.743 63.738 62.300 -0.508 0.000 1.036 114 V CB -1.697 29.838 31.823 -0.480 0.000 0.654 114 V HN 0.521 nan 8.190 nan 0.000 0.451 115 A N -0.589 122.054 122.820 -0.296 0.000 1.940 115 A HA -0.264 4.011 4.320 -0.074 0.000 0.219 115 A C 2.561 180.003 177.584 -0.236 0.000 1.176 115 A CA 2.530 54.434 52.037 -0.222 0.000 0.631 115 A CB -0.639 18.277 19.000 -0.139 0.000 0.814 115 A HN 0.523 nan 8.150 nan 0.000 0.446 116 S N -0.889 114.638 115.700 -0.288 0.000 2.387 116 S HA -0.124 4.301 4.470 -0.074 0.000 0.221 116 S C 1.797 176.187 174.600 -0.350 0.000 1.041 116 S CA 1.323 59.358 58.200 -0.274 0.000 0.959 116 S CB -0.412 62.641 63.200 -0.244 0.000 0.843 116 S HN 0.592 nan 8.310 nan 0.000 0.488 117 D N 1.501 121.545 120.400 -0.593 0.000 2.149 117 D HA -0.192 4.403 4.640 -0.074 0.000 0.198 117 D C 2.005 178.135 176.300 -0.283 0.000 0.990 117 D CA 1.617 55.275 54.000 -0.570 0.000 0.839 117 D CB -0.224 39.981 40.800 -0.991 0.000 0.948 117 D HN 0.698 nan 8.370 nan 0.000 0.460 118 K N -0.189 120.064 120.400 -0.245 0.000 2.281 118 K HA -0.158 4.118 4.320 -0.074 0.000 0.203 118 K C 1.362 177.931 176.600 -0.052 0.000 1.046 118 K CA 1.241 57.494 56.287 -0.057 0.000 0.938 118 K CB -0.208 32.250 32.500 -0.069 0.000 0.737 118 K HN 0.110 nan 8.250 nan 0.000 0.458 119 N N 1.196 119.834 118.700 -0.102 0.000 2.494 119 N HA -0.059 4.636 4.740 -0.074 0.000 0.182 119 N C 0.310 175.782 175.510 -0.063 0.000 1.076 119 N CA 0.939 53.945 53.050 -0.073 0.000 0.908 119 N CB -0.090 38.347 38.487 -0.084 0.000 0.967 119 N HN 0.543 nan 8.380 nan 0.000 0.449 120 N N -0.104 118.546 118.700 -0.084 0.000 2.280 120 N HA 0.080 4.775 4.740 -0.074 0.000 0.192 120 N C -0.057 175.422 175.510 -0.051 0.000 1.109 120 N CA -0.076 52.932 53.050 -0.070 0.000 0.855 120 N CB 0.559 38.991 38.487 -0.093 0.000 0.974 120 N HN -0.035 nan 8.380 nan 0.000 0.482 121 R N 0.734 121.212 120.500 -0.037 0.000 2.758 121 R HA 0.277 4.572 4.340 -0.074 0.000 0.265 121 R C -0.736 175.598 176.300 0.056 0.000 1.016 121 R CA -0.707 55.400 56.100 0.011 0.000 1.040 121 R CB 0.391 30.695 30.300 0.006 0.000 1.152 121 R HN -0.065 nan 8.270 nan 0.000 0.503 122 N N 0.273 119.026 118.700 0.088 0.000 2.589 122 N HA 0.186 4.881 4.740 -0.074 0.000 0.232 122 N C -1.363 174.201 175.510 0.089 0.000 1.015 122 N CA -0.240 52.852 53.050 0.070 0.000 0.931 122 N CB 0.319 38.838 38.487 0.053 0.000 1.150 122 N HN 0.432 nan 8.380 nan 0.000 0.512 123 c N 5.719 124.370 118.600 0.084 0.000 3.335 123 c HA 0.319 4.844 4.570 -0.074 0.000 0.217 123 c C -0.816 173.304 174.090 0.051 0.000 1.330 123 c CA -1.012 55.367 56.329 0.083 0.000 1.470 123 c CB 0.656 43.246 42.510 0.133 0.000 1.806 123 c HN 0.622 nan 8.230 nan 0.000 0.468 124 P HA -0.174 nan 4.420 nan 0.000 0.218 124 P C 1.157 178.463 177.300 0.011 0.000 1.146 124 P CA 1.566 64.676 63.100 0.017 0.000 0.813 124 P CB 0.279 31.985 31.700 0.010 0.000 0.778 125 K N -0.587 119.820 120.400 0.012 0.000 2.426 125 K HA 0.304 4.579 4.320 -0.074 0.000 0.193 125 K C 1.308 177.915 176.600 0.010 0.000 1.028 125 K CA 0.577 56.865 56.287 0.001 0.000 1.047 125 K CB 0.121 32.617 32.500 -0.007 0.000 0.821 125 K HN 0.322 nan 8.250 nan 0.000 0.513 126 G N -0.029 108.789 108.800 0.031 0.000 2.392 126 G HA2 -0.063 3.853 3.960 -0.074 0.000 0.677 126 G HA3 -0.063 3.853 3.960 -0.074 0.000 0.677 126 G C -1.460 173.487 174.900 0.078 0.000 1.334 126 G CA -0.930 44.195 45.100 0.043 0.000 0.961 126 G HN -0.112 nan 8.290 nan 0.000 0.616 127 V N -0.217 119.753 119.914 0.093 0.000 2.680 127 V HA 0.819 4.895 4.120 -0.074 0.000 0.309 127 V C 0.262 176.437 176.094 0.135 0.000 1.052 127 V CA -0.777 61.616 62.300 0.155 0.000 0.908 127 V CB 1.687 33.621 31.823 0.184 0.000 1.001 127 V HN 1.025 nan 8.190 nan 0.000 0.431 128 V N 2.185 122.205 119.914 0.178 0.000 2.914 128 V HA 0.939 5.014 4.120 -0.074 0.000 0.314 128 V C -0.085 176.128 176.094 0.198 0.000 1.084 128 V CA -0.635 61.751 62.300 0.143 0.000 0.963 128 V CB 2.104 33.992 31.823 0.110 0.000 1.025 128 V HN 1.066 nan 8.190 nan 0.000 0.432 129 A N 1.700 124.603 122.820 0.138 0.000 2.359 129 A HA 0.783 5.059 4.320 -0.074 0.000 0.303 129 A C -0.538 177.111 177.584 0.108 0.000 1.066 129 A CA -0.460 51.666 52.037 0.148 0.000 0.730 129 A CB 1.797 20.844 19.000 0.079 0.000 1.211 129 A HN 0.723 nan 8.150 nan 0.000 0.439 130 S N 1.753 117.522 115.700 0.115 0.000 2.474 130 S HA 0.625 5.050 4.470 -0.074 0.000 0.321 130 S C -1.178 173.474 174.600 0.086 0.000 1.080 130 S CA -0.372 57.879 58.200 0.085 0.000 1.106 130 S CB -0.068 63.173 63.200 0.069 0.000 0.984 130 S HN 0.530 nan 8.310 nan 0.000 0.464 131 L N 4.849 126.116 121.223 0.074 0.000 2.384 131 L HA 0.408 4.703 4.340 -0.074 0.000 0.261 131 L C 0.251 177.170 176.870 0.083 0.000 1.024 131 L CA 0.107 54.993 54.840 0.077 0.000 0.899 131 L CB 1.431 43.523 42.059 0.056 0.000 1.243 131 L HN 0.539 nan 8.230 nan 0.000 0.449 132 S N 4.539 120.307 115.700 0.113 0.000 3.983 132 S HA 0.584 5.009 4.470 -0.074 0.000 0.194 132 S C -0.204 174.506 174.600 0.183 0.000 1.464 132 S CA -0.407 57.883 58.200 0.150 0.000 1.021 132 S CB -0.696 62.603 63.200 0.167 0.000 1.424 132 S HN 0.416 nan 8.310 nan 0.000 0.473 133 L N -2.402 118.885 121.223 0.106 0.000 2.892 133 L HA 1.070 5.365 4.340 -0.074 0.000 0.269 133 L C -0.385 176.528 176.870 0.072 0.000 1.058 133 L CA -0.784 54.101 54.840 0.075 0.000 0.923 133 L CB 0.670 42.774 42.059 0.076 0.000 1.518 133 L HN 0.215 nan 8.230 nan 0.000 0.402 134 G N -2.297 106.559 108.800 0.093 0.000 2.321 134 G HA2 0.666 4.582 3.960 -0.074 0.000 0.298 134 G HA3 0.666 4.582 3.960 -0.074 0.000 0.298 134 G C -1.029 173.995 174.900 0.208 0.000 1.385 134 G CA 0.277 45.463 45.100 0.144 0.000 0.856 134 G HN 1.588 nan 8.290 nan 0.000 0.584 135 G N -1.561 107.434 108.800 0.326 0.000 2.753 135 G HA2 0.819 4.735 3.960 -0.074 0.000 0.303 135 G HA3 0.819 4.735 3.960 -0.074 0.000 0.303 135 G C 0.348 175.490 174.900 0.403 0.000 1.242 135 G CA 0.485 45.786 45.100 0.335 0.000 0.810 135 G HN 1.738 nan 8.290 nan 0.000 0.515 136 G N -1.344 107.610 108.800 0.258 0.000 2.614 136 G HA2 0.400 4.316 3.960 -0.074 0.000 0.239 136 G HA3 0.400 4.316 3.960 -0.074 0.000 0.239 136 G C -0.141 174.872 174.900 0.189 0.000 1.240 136 G CA -0.061 45.108 45.100 0.115 0.000 0.842 136 G HN 0.765 nan 8.290 nan 0.000 0.584 137 Y N 0.608 120.888 120.300 -0.034 0.000 2.805 137 Y HA 0.282 4.790 4.550 -0.069 0.000 0.337 137 Y C 0.653 176.577 175.900 0.039 0.000 1.252 137 Y CA 1.325 59.419 58.100 -0.010 0.000 1.515 137 Y CB 0.599 39.023 38.460 -0.060 0.000 1.305 137 Y HN 0.542 nan 8.280 nan 0.000 0.600 138 S N 3.176 118.393 115.700 -0.805 0.000 2.605 138 S HA 0.235 4.660 4.470 -0.074 0.000 0.279 138 S C 0.213 174.348 174.600 -0.775 0.000 1.166 138 S CA -0.224 57.637 58.200 -0.566 0.000 0.975 138 S CB 0.331 63.318 63.200 -0.356 0.000 1.111 138 S HN 0.887 nan 8.310 nan 0.000 0.465 139 S N 3.331 118.721 115.700 -0.517 0.000 2.453 139 S HA -0.015 4.410 4.470 -0.074 0.000 0.231 139 S C 1.653 176.116 174.600 -0.229 0.000 1.005 139 S CA 1.182 59.189 58.200 -0.322 0.000 0.949 139 S CB -0.300 62.867 63.200 -0.056 0.000 0.774 139 S HN 0.549 nan 8.310 nan 0.000 0.510 140 S N 1.306 116.876 115.700 -0.217 0.000 2.387 140 S HA 0.058 4.483 4.470 -0.074 0.000 0.226 140 S C 1.892 176.354 174.600 -0.231 0.000 1.026 140 S CA 1.010 59.106 58.200 -0.174 0.000 0.972 140 S CB -0.368 62.755 63.200 -0.130 0.000 0.814 140 S HN 0.429 nan 8.310 nan 0.000 0.477 141 V N 2.604 122.303 119.914 -0.359 0.000 2.379 141 V HA -0.106 3.969 4.120 -0.074 0.000 0.245 141 V C 2.076 178.005 176.094 -0.276 0.000 1.044 141 V CA 1.437 63.500 62.300 -0.396 0.000 1.036 141 V CB -0.816 30.595 31.823 -0.687 0.000 0.664 141 V HN 0.359 nan 8.190 nan 0.000 0.453 142 N N 0.212 118.739 118.700 -0.288 0.000 2.104 142 N HA -0.171 4.524 4.740 -0.074 0.000 0.190 142 N C 2.137 177.572 175.510 -0.124 0.000 1.024 142 N CA 1.840 54.777 53.050 -0.188 0.000 0.853 142 N CB -0.531 37.839 38.487 -0.195 0.000 1.008 142 N HN 0.420 nan 8.380 nan 0.000 0.424 143 S N -0.166 115.458 115.700 -0.127 0.000 2.382 143 S HA -0.014 4.412 4.470 -0.074 0.000 0.228 143 S C 1.908 176.459 174.600 -0.080 0.000 1.027 143 S CA 1.224 59.373 58.200 -0.085 0.000 0.991 143 S CB -0.290 62.862 63.200 -0.079 0.000 0.823 143 S HN 0.391 nan 8.310 nan 0.000 0.469 144 A N 1.100 123.859 122.820 -0.102 0.000 1.930 144 A HA 0.277 4.552 4.320 -0.074 0.000 0.217 144 A C 2.437 179.977 177.584 -0.074 0.000 1.175 144 A CA 1.680 53.665 52.037 -0.088 0.000 0.627 144 A CB -1.240 17.697 19.000 -0.105 0.000 0.815 144 A HN 0.751 nan 8.150 nan 0.000 0.443 145 A N -0.144 122.629 122.820 -0.079 0.000 1.930 145 A HA 0.224 4.499 4.320 -0.074 0.000 0.217 145 A C 2.467 180.027 177.584 -0.041 0.000 1.175 145 A CA 1.830 53.834 52.037 -0.056 0.000 0.627 145 A CB -0.905 18.062 19.000 -0.056 0.000 0.815 145 A HN 0.991 nan 8.150 nan 0.000 0.443 146 A N -0.226 122.569 122.820 -0.042 0.000 1.930 146 A HA -0.136 4.139 4.320 -0.074 0.000 0.217 146 A C 2.250 179.816 177.584 -0.030 0.000 1.175 146 A CA 1.397 53.417 52.037 -0.029 0.000 0.627 146 A CB -0.430 18.555 19.000 -0.025 0.000 0.815 146 A HN 0.534 nan 8.150 nan 0.000 0.443 147 R N -1.230 119.246 120.500 -0.039 0.000 2.066 147 R HA -0.100 4.196 4.340 -0.074 0.000 0.232 147 R C 2.127 178.400 176.300 -0.044 0.000 1.131 147 R CA 1.417 57.493 56.100 -0.040 0.000 0.955 147 R CB -0.624 29.649 30.300 -0.046 0.000 0.851 147 R HN 0.483 nan 8.270 nan 0.000 0.432 148 L N 1.488 122.682 121.223 -0.049 0.000 2.012 148 L HA -0.228 4.068 4.340 -0.074 0.000 0.210 148 L C 2.408 179.252 176.870 -0.043 0.000 1.073 148 L CA 1.903 56.709 54.840 -0.057 0.000 0.748 148 L CB -0.641 41.383 42.059 -0.057 0.000 0.891 148 L HN 0.077 nan 8.230 nan 0.000 0.431 149 Q N -0.825 118.959 119.800 -0.028 0.000 2.084 149 Q HA -0.204 4.091 4.340 -0.074 0.000 0.202 149 Q C 2.496 178.487 176.000 -0.015 0.000 0.978 149 Q CA 2.252 58.047 55.803 -0.014 0.000 0.844 149 Q CB -0.614 28.120 28.738 -0.005 0.000 0.898 149 Q HN 0.600 nan 8.270 nan 0.000 0.426 150 S N -0.689 115.000 115.700 -0.019 0.000 2.399 150 S HA -0.135 4.291 4.470 -0.074 0.000 0.231 150 S C 1.812 176.398 174.600 -0.024 0.000 1.022 150 S CA 1.443 59.632 58.200 -0.018 0.000 0.983 150 S CB -0.593 62.595 63.200 -0.020 0.000 0.803 150 S HN 0.624 nan 8.310 nan 0.000 0.480 151 S N -0.185 115.494 115.700 -0.034 0.000 2.603 151 S HA 0.315 4.740 4.470 -0.074 0.000 0.229 151 S C 1.389 175.967 174.600 -0.036 0.000 0.972 151 S CA 0.853 59.028 58.200 -0.042 0.000 0.935 151 S CB -0.507 62.656 63.200 -0.063 0.000 0.769 151 S HN 1.463 nan 8.310 nan 0.000 0.536 152 G N -0.382 108.402 108.800 -0.025 0.000 2.141 152 G HA2 -0.135 3.780 3.960 -0.074 0.000 0.164 152 G HA3 -0.135 3.780 3.960 -0.074 0.000 0.164 152 G C -0.264 174.632 174.900 -0.007 0.000 1.009 152 G CA -0.219 44.872 45.100 -0.014 0.000 0.677 152 G HN 0.664 nan 8.290 nan 0.000 0.508 153 V N 2.037 121.944 119.914 -0.011 0.000 2.495 153 V HA 0.670 4.746 4.120 -0.074 0.000 0.298 153 V C 0.714 176.819 176.094 0.018 0.000 1.031 153 V CA -0.980 61.322 62.300 0.003 0.000 0.871 153 V CB 1.832 33.637 31.823 -0.030 0.000 0.988 153 V HN 0.414 nan 8.190 nan 0.000 0.432 154 M N 5.775 125.398 119.600 0.039 0.000 2.220 154 M HA 0.303 4.739 4.480 -0.074 0.000 0.343 154 M C -0.998 175.331 176.300 0.048 0.000 1.470 154 M CA 0.198 55.525 55.300 0.045 0.000 1.161 154 M CB 0.691 33.325 32.600 0.056 0.000 1.737 154 M HN 0.444 nan 8.290 nan 0.000 0.464 155 V N 5.868 125.803 119.914 0.036 0.000 2.364 155 V HA 0.594 4.670 4.120 -0.074 0.000 0.272 155 V C 0.286 176.403 176.094 0.038 0.000 1.036 155 V CA -0.758 61.562 62.300 0.034 0.000 0.880 155 V CB 0.748 32.580 31.823 0.015 0.000 0.991 155 V HN 0.908 nan 8.190 nan 0.000 0.460 156 A N 5.444 128.292 122.820 0.046 0.000 2.318 156 A HA 0.897 5.172 4.320 -0.074 0.000 0.317 156 A C -0.497 177.112 177.584 0.041 0.000 1.159 156 A CA -0.535 51.529 52.037 0.045 0.000 0.799 156 A CB 1.609 20.643 19.000 0.056 0.000 1.194 156 A HN 1.340 nan 8.150 nan 0.000 0.479 157 V N -0.276 119.657 119.914 0.031 0.000 2.962 157 V HA 0.930 5.006 4.120 -0.074 0.000 0.313 157 V C 0.205 176.312 176.094 0.022 0.000 1.099 157 V CA -0.532 61.786 62.300 0.030 0.000 0.971 157 V CB 1.245 33.081 31.823 0.021 0.000 1.028 157 V HN 1.732 nan 8.190 nan 0.000 0.430 158 A N 2.556 125.395 122.820 0.031 0.000 2.425 158 A HA 0.748 5.024 4.320 -0.074 0.000 0.249 158 A C 1.422 179.002 177.584 -0.007 0.000 1.084 158 A CA 0.173 52.223 52.037 0.022 0.000 0.781 158 A CB 0.842 19.869 19.000 0.045 0.000 1.019 158 A HN 2.140 nan 8.150 nan 0.000 0.490 159 A N 1.879 124.677 122.820 -0.036 0.000 1.968 159 A HA 0.462 4.737 4.320 -0.074 0.000 0.217 159 A C 1.425 178.942 177.584 -0.113 0.000 1.169 159 A CA 1.525 53.522 52.037 -0.067 0.000 0.638 159 A CB -0.803 18.133 19.000 -0.108 0.000 0.812 159 A HN 2.815 nan 8.150 nan 0.000 0.446 160 G N -1.382 107.358 108.800 -0.099 0.000 2.576 160 G HA2 0.004 3.920 3.960 -0.074 0.000 0.686 160 G HA3 0.004 3.920 3.960 -0.074 0.000 0.686 160 G C -0.808 174.028 174.900 -0.108 0.000 1.242 160 G CA -0.278 44.702 45.100 -0.201 0.000 0.819 160 G HN 0.237 nan 8.290 nan 0.000 0.655 161 N N 1.071 119.714 118.700 -0.096 0.000 2.546 161 N HA 0.138 4.834 4.740 -0.074 0.000 0.286 161 N C 0.573 176.102 175.510 0.032 0.000 1.259 161 N CA -0.394 52.691 53.050 0.058 0.000 0.939 161 N CB 0.301 38.747 38.487 -0.068 0.000 1.243 161 N HN 0.544 nan 8.380 nan 0.000 0.511 162 N N 0.906 119.567 118.700 -0.065 0.000 2.205 162 N HA -0.027 4.669 4.740 -0.074 0.000 0.201 162 N C 0.032 175.580 175.510 0.062 0.000 1.128 162 N CA -0.097 52.948 53.050 -0.008 0.000 0.867 162 N CB 0.292 38.750 38.487 -0.049 0.000 0.996 162 N HN 0.140 nan 8.380 nan 0.000 0.503 163 N N 0.930 119.683 118.700 0.088 0.000 2.714 163 N HA -0.225 4.470 4.740 -0.074 0.000 0.252 163 N C -0.964 174.624 175.510 0.131 0.000 1.014 163 N CA 0.712 53.859 53.050 0.162 0.000 0.735 163 N CB -0.952 37.646 38.487 0.185 0.000 0.924 163 N HN 0.475 nan 8.380 nan 0.000 0.540 164 A N -0.512 122.237 122.820 -0.118 0.000 2.552 164 A HA 0.521 4.797 4.320 -0.074 0.000 0.288 164 A C -1.018 176.151 177.584 -0.691 0.000 1.193 164 A CA -0.468 51.427 52.037 -0.235 0.000 0.713 164 A CB 0.949 19.989 19.000 0.067 0.000 1.305 164 A HN 0.271 nan 8.150 nan 0.000 0.424 165 D N 0.775 120.904 120.400 -0.451 0.000 2.343 165 D HA 0.363 4.958 4.640 -0.074 0.000 0.255 165 D C 1.154 177.433 176.300 -0.035 0.000 1.187 165 D CA 0.631 54.426 54.000 -0.341 0.000 0.875 165 D CB 1.513 42.270 40.800 -0.072 0.000 1.136 165 D HN 0.575 nan 8.370 nan 0.000 0.469 166 A N 4.761 127.563 122.820 -0.028 0.000 2.248 166 A HA -0.162 4.113 4.320 -0.074 0.000 0.210 166 A C 1.993 179.694 177.584 0.196 0.000 1.174 166 A CA 0.756 52.881 52.037 0.148 0.000 0.750 166 A CB -0.399 18.623 19.000 0.037 0.000 0.780 166 A HN 0.759 nan 8.150 nan 0.000 0.478 167 R N -0.215 120.345 120.500 0.101 0.000 2.148 167 R HA -0.074 4.222 4.340 -0.074 0.000 0.227 167 R C 0.709 177.022 176.300 0.023 0.000 1.103 167 R CA 1.821 57.954 56.100 0.055 0.000 0.983 167 R CB -0.662 29.639 30.300 0.002 0.000 0.874 167 R HN 0.554 nan 8.270 nan 0.000 0.451 168 N N -0.741 117.941 118.700 -0.029 0.000 2.313 168 N HA 0.088 4.783 4.740 -0.074 0.000 0.207 168 N C -1.122 174.156 175.510 -0.386 0.000 1.141 168 N CA -0.113 52.800 53.050 -0.229 0.000 0.830 168 N CB 0.295 38.554 38.487 -0.380 0.000 1.008 168 N HN 0.164 nan 8.380 nan 0.000 0.481 169 Y N -0.677 119.710 120.300 0.144 0.000 2.512 169 Y HA 0.500 5.005 4.550 -0.076 0.000 0.348 169 Y C -0.166 175.793 175.900 0.099 0.000 0.990 169 Y CA -1.041 57.133 58.100 0.122 0.000 1.033 169 Y CB 1.908 40.407 38.460 0.066 0.000 1.259 169 Y HN -0.246 nan 8.280 nan 0.000 0.461 170 S N 2.546 118.362 115.700 0.194 0.000 2.548 170 S HA 0.363 4.788 4.470 -0.074 0.000 0.286 170 S C -2.463 172.145 174.600 0.013 0.000 1.098 170 S CA -1.329 56.877 58.200 0.011 0.000 0.930 170 S CB 2.184 65.250 63.200 -0.223 0.000 1.070 170 S HN 0.498 nan 8.310 nan 0.000 0.480 171 P HA 0.176 nan 4.420 nan 0.000 0.255 171 P C 0.924 178.229 177.300 0.008 0.000 1.301 171 P CA 0.074 63.142 63.100 -0.053 0.000 0.817 171 P CB -0.166 31.492 31.700 -0.071 0.000 1.259 172 A N 1.804 124.656 122.820 0.052 0.000 1.958 172 A HA -0.212 4.063 4.320 -0.074 0.000 0.221 172 A C 2.281 179.908 177.584 0.072 0.000 1.178 172 A CA 2.460 54.533 52.037 0.060 0.000 0.642 172 A CB -1.485 17.563 19.000 0.079 0.000 0.816 172 A HN 0.428 nan 8.150 nan 0.000 0.453 173 S N -0.546 115.221 115.700 0.112 0.000 2.607 173 S HA 0.071 4.497 4.470 -0.074 0.000 0.224 173 S C 0.558 175.218 174.600 0.101 0.000 0.969 173 S CA 0.528 58.806 58.200 0.131 0.000 0.927 173 S CB -0.203 63.139 63.200 0.236 0.000 0.772 173 S HN 0.499 nan 8.310 nan 0.000 0.533 174 E N 3.056 123.289 120.200 0.053 0.000 2.265 174 E HA 0.262 4.567 4.350 -0.074 0.000 0.272 174 E C -1.938 174.682 176.600 0.033 0.000 1.067 174 E CA -2.523 53.896 56.400 0.032 0.000 0.900 174 E CB 0.904 30.601 29.700 -0.006 0.000 1.017 174 E HN 0.100 nan 8.360 nan 0.000 0.431 175 P HA -0.132 nan 4.420 nan 0.000 0.220 175 P C 0.816 178.131 177.300 0.025 0.000 1.148 175 P CA 1.309 64.429 63.100 0.033 0.000 0.803 175 P CB 0.188 31.908 31.700 0.034 0.000 0.782 176 S N -1.684 114.027 115.700 0.019 0.000 2.522 176 S HA 0.032 4.457 4.470 -0.074 0.000 0.227 176 S C 1.017 175.627 174.600 0.017 0.000 0.986 176 S CA 0.271 58.480 58.200 0.016 0.000 0.929 176 S CB -1.431 61.775 63.200 0.010 0.000 0.769 176 S HN 0.074 nan 8.310 nan 0.000 0.529 177 V N -1.714 118.209 119.914 0.015 0.000 3.553 177 V HA 0.589 4.664 4.120 -0.074 0.000 0.287 177 V C 0.283 176.391 176.094 0.023 0.000 1.111 177 V CA -1.325 60.986 62.300 0.017 0.000 0.950 177 V CB 0.719 32.548 31.823 0.010 0.000 1.243 177 V HN 0.275 nan 8.190 nan 0.000 0.443 178 c N 1.374 119.989 118.600 0.026 0.000 2.258 178 c HA 0.654 5.179 4.570 -0.074 0.000 0.321 178 c C 0.551 174.649 174.090 0.014 0.000 1.168 178 c CA -0.055 56.290 56.329 0.027 0.000 1.531 178 c CB -0.875 41.660 42.510 0.041 0.000 2.095 178 c HN 0.972 nan 8.230 nan 0.000 0.449 179 T N 5.124 119.677 114.554 -0.001 0.000 2.729 179 T HA 0.331 4.637 4.350 -0.074 0.000 0.296 179 T C -0.007 174.651 174.700 -0.070 0.000 0.928 179 T CA -0.132 61.953 62.100 -0.024 0.000 1.045 179 T CB 0.645 69.501 68.868 -0.021 0.000 0.902 179 T HN 0.484 nan 8.240 nan 0.000 0.500 180 V N 3.611 123.481 119.914 -0.073 0.000 2.370 180 V HA 0.638 4.714 4.120 -0.074 0.000 0.279 180 V C 0.936 176.905 176.094 -0.208 0.000 1.029 180 V CA -0.787 61.443 62.300 -0.117 0.000 0.870 180 V CB 1.368 33.176 31.823 -0.024 0.000 0.984 180 V HN 0.995 nan 8.190 nan 0.000 0.451 181 G N 2.969 111.473 108.800 -0.493 0.000 2.502 181 G HA2 0.700 4.616 3.960 -0.074 0.000 0.305 181 G HA3 0.700 4.616 3.960 -0.074 0.000 0.305 181 G C -0.440 174.352 174.900 -0.180 0.000 1.190 181 G CA -0.229 44.487 45.100 -0.641 0.000 0.933 181 G HN 1.070 nan 8.290 nan 0.000 0.503 182 A N -0.092 122.801 122.820 0.121 0.000 2.337 182 A HA 0.820 5.096 4.320 -0.074 0.000 0.329 182 A C 0.245 178.022 177.584 0.322 0.000 1.146 182 A CA -0.106 52.080 52.037 0.249 0.000 0.800 182 A CB 1.381 20.545 19.000 0.273 0.000 1.220 182 A HN 1.682 nan 8.150 nan 0.000 0.472 183 S N 0.811 116.672 115.700 0.268 0.000 2.634 183 S HA 0.771 5.197 4.470 -0.074 0.000 0.296 183 S C -0.911 173.831 174.600 0.237 0.000 1.104 183 S CA -0.500 57.813 58.200 0.188 0.000 0.920 183 S CB 1.646 64.951 63.200 0.174 0.000 1.111 183 S HN 0.845 nan 8.310 nan 0.000 0.493 184 D N -0.619 119.844 120.400 0.105 0.000 2.442 184 D HA 0.332 4.927 4.640 -0.074 0.000 0.254 184 D C 1.215 177.256 176.300 -0.431 0.000 1.069 184 D CA -1.097 52.901 54.000 -0.003 0.000 1.017 184 D CB 0.561 41.336 40.800 -0.042 0.000 1.172 184 D HN 0.692 nan 8.370 nan 0.000 0.561 185 R N -0.962 118.814 120.500 -1.208 0.000 2.293 185 R HA -0.133 4.162 4.340 -0.074 0.000 0.219 185 R C 0.273 176.006 176.300 -0.945 0.000 1.091 185 R CA 1.095 56.166 56.100 -1.715 0.000 1.004 185 R CB -0.656 28.436 30.300 -2.013 0.000 0.865 185 R HN 0.428 nan 8.270 nan 0.000 0.469 186 Y N 1.188 121.270 120.300 -0.362 0.000 2.571 186 Y HA 0.201 4.707 4.550 -0.074 0.000 0.275 186 Y C -0.286 175.527 175.900 -0.145 0.000 1.179 186 Y CA -0.654 57.321 58.100 -0.209 0.000 1.242 186 Y CB 0.303 38.661 38.460 -0.171 0.000 1.126 186 Y HN 0.085 nan 8.280 nan 0.000 0.524 187 D N 0.408 120.775 120.400 -0.055 0.000 2.870 187 D HA -0.216 4.380 4.640 -0.074 0.000 0.228 187 D C -0.127 176.144 176.300 -0.049 0.000 1.147 187 D CA 0.645 54.625 54.000 -0.032 0.000 0.757 187 D CB -0.833 39.951 40.800 -0.027 0.000 1.091 187 D HN 0.408 nan 8.370 nan 0.000 0.429 188 R N 0.058 120.534 120.500 -0.040 0.000 2.604 188 R HA 0.484 4.780 4.340 -0.074 0.000 0.287 188 R C 0.715 176.961 176.300 -0.089 0.000 0.970 188 R CA -0.908 55.151 56.100 -0.067 0.000 0.946 188 R CB 1.712 31.986 30.300 -0.043 0.000 1.127 188 R HN 0.024 nan 8.270 nan 0.000 0.473 189 R N 1.128 121.551 120.500 -0.130 0.000 2.570 189 R HA 0.042 4.338 4.340 -0.074 0.000 0.277 189 R C -0.585 175.655 176.300 -0.100 0.000 1.039 189 R CA 0.189 56.227 56.100 -0.103 0.000 1.065 189 R CB 0.580 30.831 30.300 -0.081 0.000 0.964 189 R HN 0.546 nan 8.270 nan 0.000 0.428 190 S N 2.031 117.640 115.700 -0.152 0.000 2.549 190 S HA -0.063 4.362 4.470 -0.074 0.000 0.286 190 S C 1.413 175.728 174.600 -0.475 0.000 1.314 190 S CA 0.051 57.983 58.200 -0.447 0.000 1.062 190 S CB 1.291 63.932 63.200 -0.930 0.000 0.865 190 S HN 0.816 nan 8.310 nan 0.000 0.498 191 S N 2.375 117.854 115.700 -0.370 0.000 2.419 191 S HA -0.187 4.238 4.470 -0.074 0.000 0.235 191 S C 1.329 175.884 174.600 -0.075 0.000 1.019 191 S CA 1.365 59.476 58.200 -0.149 0.000 0.982 191 S CB -0.679 62.505 63.200 -0.027 0.000 0.789 191 S HN 0.838 nan 8.310 nan 0.000 0.490 192 F N 1.362 121.365 119.950 0.088 0.000 2.754 192 F HA 0.506 4.988 4.527 -0.075 0.000 0.297 192 F C 0.933 176.777 175.800 0.073 0.000 1.122 192 F CA -0.743 57.299 58.000 0.071 0.000 1.400 192 F CB -0.953 38.076 39.000 0.049 0.000 1.117 192 F HN 0.101 nan 8.300 nan 0.000 0.587 193 S N 2.018 117.689 115.700 -0.049 0.000 2.537 193 S HA 0.092 4.517 4.470 -0.074 0.000 0.286 193 S C 0.364 175.060 174.600 0.161 0.000 1.299 193 S CA -0.545 57.733 58.200 0.131 0.000 1.067 193 S CB -0.236 63.011 63.200 0.077 0.000 0.864 193 S HN 0.311 nan 8.310 nan 0.000 0.494 194 N N 2.262 120.999 118.700 0.060 0.000 2.354 194 N HA 0.405 5.100 4.740 -0.074 0.000 0.246 194 N C -0.359 175.165 175.510 0.023 0.000 1.285 194 N CA 0.133 53.128 53.050 -0.091 0.000 0.925 194 N CB 0.251 38.620 38.487 -0.198 0.000 1.174 194 N HN 0.740 nan 8.380 nan 0.000 0.478 195 Y N -3.351 116.998 120.300 0.082 0.000 2.974 195 Y HA 0.808 5.314 4.550 -0.073 0.000 0.310 195 Y C 0.223 176.176 175.900 0.088 0.000 1.551 195 Y CA -1.024 57.142 58.100 0.110 0.000 1.084 195 Y CB 0.517 39.072 38.460 0.158 0.000 1.446 195 Y HN 0.740 nan 8.280 nan 0.000 0.472 196 G N -0.355 108.683 108.800 0.396 0.000 2.381 196 G HA2 0.233 4.149 3.960 -0.074 0.000 0.672 196 G HA3 0.233 4.149 3.960 -0.074 0.000 0.672 196 G C 0.215 175.203 174.900 0.146 0.000 1.324 196 G CA -0.156 45.091 45.100 0.244 0.000 0.975 196 G HN 1.505 nan 8.290 nan 0.000 0.593 197 S N -1.279 114.483 115.700 0.104 0.000 2.419 197 S HA -0.064 4.361 4.470 -0.074 0.000 0.233 197 S C 2.271 176.902 174.600 0.052 0.000 1.016 197 S CA 2.051 60.289 58.200 0.064 0.000 0.974 197 S CB 0.067 63.296 63.200 0.050 0.000 0.786 197 S HN 1.723 nan 8.310 nan 0.000 0.492 198 V N 0.702 120.647 119.914 0.051 0.000 3.141 198 V HA 0.221 4.296 4.120 -0.074 0.000 0.265 198 V C 0.610 176.718 176.094 0.023 0.000 1.126 198 V CA 0.429 62.752 62.300 0.039 0.000 1.141 198 V CB -0.683 31.168 31.823 0.046 0.000 0.743 198 V HN 0.387 nan 8.190 nan 0.000 0.492 199 L N 0.802 122.036 121.223 0.017 0.000 2.456 199 L HA 0.160 4.456 4.340 -0.074 0.000 0.272 199 L C 1.308 178.175 176.870 -0.005 0.000 1.189 199 L CA 0.946 55.766 54.840 -0.033 0.000 0.846 199 L CB 0.479 42.487 42.059 -0.084 0.000 1.111 199 L HN 0.216 nan 8.230 nan 0.000 0.475 200 D N 2.494 122.880 120.400 -0.023 0.000 2.431 200 D HA 0.266 4.861 4.640 -0.074 0.000 0.227 200 D C 0.303 176.627 176.300 0.040 0.000 1.030 200 D CA 0.641 54.652 54.000 0.018 0.000 0.897 200 D CB 1.439 42.253 40.800 0.023 0.000 1.058 200 D HN 0.302 nan 8.370 nan 0.000 0.500 201 I N -0.669 119.898 120.570 -0.005 0.000 2.961 201 I HA 0.248 4.374 4.170 -0.074 0.000 0.303 201 I C -1.768 174.323 176.117 -0.044 0.000 1.505 201 I CA -0.580 60.763 61.300 0.071 0.000 0.964 201 I CB 2.025 40.075 38.000 0.083 0.000 1.348 201 I HN -0.333 nan 8.210 nan 0.000 0.508 202 F N 2.098 122.077 119.950 0.049 0.000 2.507 202 F HA 0.836 5.320 4.527 -0.072 0.000 0.327 202 F C 0.638 176.459 175.800 0.034 0.000 1.068 202 F CA -0.262 57.766 58.000 0.045 0.000 0.965 202 F CB 2.141 41.164 39.000 0.039 0.000 1.192 202 F HN 0.416 nan 8.300 nan 0.000 0.476 203 G N 1.209 110.117 108.800 0.181 0.000 2.672 203 G HA2 0.599 4.514 3.960 -0.074 0.000 0.292 203 G HA3 0.599 4.514 3.960 -0.074 0.000 0.292 203 G C -3.292 171.583 174.900 -0.041 0.000 1.375 203 G CA -1.980 43.142 45.100 0.037 0.000 0.890 203 G HN 0.220 nan 8.290 nan 0.000 0.476 204 P HA 0.211 nan 4.420 nan 0.000 0.262 204 P C 0.658 177.821 177.300 -0.228 0.000 1.199 204 P CA 0.537 63.393 63.100 -0.406 0.000 0.763 204 P CB 1.242 32.219 31.700 -1.205 0.000 0.790 205 G N 1.869 110.754 108.800 0.141 0.000 3.215 205 G HA2 0.046 3.961 3.960 -0.074 0.000 0.236 205 G HA3 0.046 3.961 3.960 -0.074 0.000 0.236 205 G C -0.111 175.035 174.900 0.410 0.000 1.029 205 G CA 0.111 45.366 45.100 0.258 0.000 0.909 205 G HN 0.402 nan 8.290 nan 0.000 0.543 206 T N 2.156 116.993 114.554 0.472 0.000 2.767 206 T HA 0.433 4.739 4.350 -0.074 0.000 0.284 206 T C -0.734 174.256 174.700 0.484 0.000 0.973 206 T CA -0.163 62.210 62.100 0.454 0.000 0.996 206 T CB 1.426 70.484 68.868 0.317 0.000 0.927 206 T HN 0.164 nan 8.240 nan 0.000 0.456 207 D N 2.028 122.631 120.400 0.339 0.000 2.828 207 D HA -0.127 4.468 4.640 -0.074 0.000 0.241 207 D C -0.510 176.006 176.300 0.360 0.000 1.142 207 D CA 0.479 54.659 54.000 0.301 0.000 0.755 207 D CB -0.790 40.171 40.800 0.267 0.000 1.014 207 D HN 0.344 nan 8.370 nan 0.000 0.420 208 I N 1.213 121.929 120.570 0.244 0.000 2.304 208 I HA 0.222 4.348 4.170 -0.074 0.000 0.291 208 I C 0.767 176.984 176.117 0.166 0.000 1.018 208 I CA -0.874 60.528 61.300 0.170 0.000 1.260 208 I CB 1.012 39.140 38.000 0.213 0.000 1.390 208 I HN 0.075 nan 8.210 nan 0.000 0.475 209 L N 6.629 127.879 121.223 0.045 0.000 2.331 209 L HA 0.534 4.830 4.340 -0.074 0.000 0.278 209 L C 0.196 176.843 176.870 -0.372 0.000 1.106 209 L CA 1.000 55.786 54.840 -0.089 0.000 0.824 209 L CB 1.046 43.076 42.059 -0.048 0.000 1.142 209 L HN 0.751 nan 8.230 nan 0.000 0.443 210 S N 1.586 116.882 115.700 -0.672 0.000 2.703 210 S HA 0.587 5.012 4.470 -0.074 0.000 0.273 210 S C -0.801 173.312 174.600 -0.811 0.000 1.178 210 S CA -0.099 57.510 58.200 -0.984 0.000 0.838 210 S CB 0.724 63.215 63.200 -1.181 0.000 1.178 210 S HN 0.944 nan 8.310 nan 0.000 0.494 211 T N 0.528 114.714 114.554 -0.613 0.000 2.900 211 T HA 0.413 4.718 4.350 -0.074 0.000 0.307 211 T C -0.352 174.374 174.700 0.043 0.000 1.065 211 T CA -0.226 61.644 62.100 -0.383 0.000 1.105 211 T CB 0.389 68.851 68.868 -0.676 0.000 0.979 211 T HN 0.559 nan 8.240 nan 0.000 0.544 212 W N 2.425 123.698 121.300 -0.046 0.000 3.047 212 W HA 0.505 5.122 4.660 -0.072 0.000 0.341 212 W C -0.575 176.036 176.519 0.154 0.000 1.225 212 W CA -1.623 55.766 57.345 0.073 0.000 1.150 212 W CB 1.631 31.129 29.460 0.063 0.000 1.470 212 W HN 0.933 nan 8.180 nan 0.000 0.578 213 I N 0.703 121.110 120.570 -0.270 0.000 2.882 213 I HA 0.541 4.667 4.170 -0.074 0.000 0.286 213 I C 1.045 177.228 176.117 0.109 0.000 1.139 213 I CA 0.966 62.218 61.300 -0.081 0.000 1.379 213 I CB 0.433 38.293 38.000 -0.233 0.000 1.410 213 I HN 0.758 nan 8.210 nan 0.000 0.594 214 G N 2.272 111.110 108.800 0.064 0.000 2.136 214 G HA2 -0.059 3.857 3.960 -0.074 0.000 0.242 214 G HA3 -0.059 3.857 3.960 -0.074 0.000 0.242 214 G C 0.971 175.876 174.900 0.008 0.000 0.989 214 G CA 0.121 45.253 45.100 0.054 0.000 0.682 214 G HN 2.214 nan 8.290 nan 0.000 0.522 215 G N -1.365 107.404 108.800 -0.053 0.000 2.198 215 G HA2 0.088 4.003 3.960 -0.074 0.000 0.260 215 G HA3 0.088 4.003 3.960 -0.074 0.000 0.260 215 G C 0.847 175.667 174.900 -0.133 0.000 1.025 215 G CA 1.633 46.503 45.100 -0.383 0.000 0.769 215 G HN 2.363 nan 8.290 nan 0.000 0.507 216 S N -1.245 114.561 115.700 0.177 0.000 2.667 216 S HA 0.932 5.357 4.470 -0.074 0.000 0.292 216 S C 0.126 174.894 174.600 0.281 0.000 1.108 216 S CA 0.501 58.828 58.200 0.212 0.000 0.992 216 S CB 2.178 65.490 63.200 0.186 0.000 1.269 216 S HN 1.696 nan 8.310 nan 0.000 0.528 217 T N -1.879 112.754 114.554 0.131 0.000 2.868 217 T HA 0.819 5.125 4.350 -0.074 0.000 0.306 217 T C -0.992 173.666 174.700 -0.070 0.000 1.224 217 T CA -1.075 61.016 62.100 -0.015 0.000 1.012 217 T CB 1.725 70.490 68.868 -0.172 0.000 1.221 217 T HN 1.255 nan 8.240 nan 0.000 0.499 218 R N -0.523 119.905 120.500 -0.119 0.000 2.709 218 R HA 0.691 4.987 4.340 -0.074 0.000 0.270 218 R C -1.795 174.463 176.300 -0.069 0.000 1.038 218 R CA -0.837 55.150 56.100 -0.187 0.000 0.872 218 R CB 1.190 31.199 30.300 -0.486 0.000 1.259 218 R HN 0.661 nan 8.270 nan 0.000 0.473 219 S N 2.365 118.015 115.700 -0.084 0.000 2.442 219 S HA 0.709 5.135 4.470 -0.074 0.000 0.297 219 S C 0.015 174.574 174.600 -0.068 0.000 1.131 219 S CA -0.732 57.473 58.200 0.009 0.000 1.092 219 S CB 0.214 63.428 63.200 0.024 0.000 0.998 219 S HN 0.514 nan 8.310 nan 0.000 0.478 220 I N 0.959 121.486 120.570 -0.071 0.000 3.343 220 I HA 0.793 4.919 4.170 -0.074 0.000 0.315 220 I C -0.729 175.362 176.117 -0.043 0.000 1.153 220 I CA -0.973 60.239 61.300 -0.147 0.000 0.952 220 I CB 2.021 39.833 38.000 -0.313 0.000 1.287 220 I HN 0.434 nan 8.210 nan 0.000 0.472 221 S N -0.158 115.509 115.700 -0.054 0.000 2.599 221 S HA 0.995 5.421 4.470 -0.074 0.000 0.287 221 S C -0.346 174.133 174.600 -0.203 0.000 1.105 221 S CA -0.302 57.910 58.200 0.020 0.000 0.899 221 S CB 1.811 65.107 63.200 0.160 0.000 1.100 221 S HN 1.386 nan 8.310 nan 0.000 0.482 222 G N 0.269 109.011 108.800 -0.098 0.000 2.345 222 G HA2 0.260 4.176 3.960 -0.074 0.000 0.310 222 G HA3 0.260 4.176 3.960 -0.074 0.000 0.310 222 G C 0.264 175.277 174.900 0.188 0.000 1.476 222 G CA -0.042 44.877 45.100 -0.301 0.000 0.978 222 G HN 0.813 nan 8.290 nan 0.000 0.656 223 T N -1.724 112.973 114.554 0.238 0.000 3.051 223 T HA 0.008 4.314 4.350 -0.074 0.000 0.269 223 T C 2.240 177.016 174.700 0.128 0.000 1.127 223 T CA 2.159 64.385 62.100 0.209 0.000 1.107 223 T CB -0.016 68.936 68.868 0.140 0.000 0.898 223 T HN 0.484 nan 8.240 nan 0.000 0.517 224 S N 1.017 116.782 115.700 0.108 0.000 2.423 224 S HA 0.063 4.489 4.470 -0.074 0.000 0.231 224 S C 1.806 176.458 174.600 0.086 0.000 1.014 224 S CA 0.948 59.217 58.200 0.114 0.000 0.965 224 S CB -0.370 62.961 63.200 0.218 0.000 0.785 224 S HN 0.356 nan 8.310 nan 0.000 0.495 225 M N 1.376 121.045 119.600 0.114 0.000 2.156 225 M HA 0.118 4.554 4.480 -0.074 0.000 0.264 225 M C 2.276 178.726 176.300 0.251 0.000 1.067 225 M CA 1.255 56.660 55.300 0.175 0.000 1.131 225 M CB -1.011 31.705 32.600 0.193 0.000 1.368 225 M HN 0.297 nan 8.290 nan 0.000 0.416 226 A N -0.745 122.192 122.820 0.195 0.000 1.902 226 A HA -0.151 4.124 4.320 -0.074 0.000 0.217 226 A C 2.314 179.996 177.584 0.163 0.000 1.181 226 A CA 2.237 54.368 52.037 0.157 0.000 0.623 226 A CB -1.312 17.748 19.000 0.100 0.000 0.818 226 A HN 0.486 nan 8.150 nan 0.000 0.443 227 T N 0.716 115.341 114.554 0.118 0.000 2.720 227 T HA -0.083 4.223 4.350 -0.074 0.000 0.268 227 T C -0.303 174.446 174.700 0.081 0.000 1.037 227 T CA 1.663 63.815 62.100 0.086 0.000 1.144 227 T CB -1.070 67.839 68.868 0.069 0.000 0.864 227 T HN 0.525 nan 8.240 nan 0.000 0.444 228 P HA -0.053 nan 4.420 nan 0.000 0.226 228 P C 0.724 177.998 177.300 -0.043 0.000 1.153 228 P CA 1.216 64.316 63.100 -0.001 0.000 0.777 228 P CB -0.105 31.567 31.700 -0.047 0.000 0.794 229 H N -0.512 118.537 119.070 -0.035 0.000 2.357 229 H HA -0.049 4.462 4.556 -0.074 0.000 0.301 229 H C 1.990 177.305 175.328 -0.022 0.000 1.082 229 H CA 1.351 57.360 56.048 -0.066 0.000 1.342 229 H CB -0.644 29.066 29.762 -0.087 0.000 1.389 229 H HN -0.112 nan 8.280 nan 0.000 0.511 230 V N 0.233 120.229 119.914 0.138 0.000 2.488 230 V HA -0.156 3.920 4.120 -0.074 0.000 0.246 230 V C 2.491 178.639 176.094 0.089 0.000 1.046 230 V CA 1.354 63.718 62.300 0.108 0.000 1.053 230 V CB -0.796 31.084 31.823 0.094 0.000 0.679 230 V HN 0.546 nan 8.190 nan 0.000 0.458 231 A N 0.778 123.640 122.820 0.069 0.000 1.902 231 A HA -0.088 4.188 4.320 -0.074 0.000 0.217 231 A C 2.410 180.029 177.584 0.058 0.000 1.181 231 A CA 1.984 54.059 52.037 0.063 0.000 0.623 231 A CB -1.218 17.814 19.000 0.053 0.000 0.818 231 A HN 0.508 nan 8.150 nan 0.000 0.443 232 G N -0.325 108.492 108.800 0.027 0.000 2.418 232 G HA2 -0.124 3.792 3.960 -0.074 0.000 0.217 232 G HA3 -0.124 3.792 3.960 -0.074 0.000 0.217 232 G C 1.481 176.426 174.900 0.075 0.000 1.158 232 G CA 1.163 46.273 45.100 0.016 0.000 0.771 232 G HN 0.482 nan 8.290 nan 0.000 0.545 233 L N 1.410 122.684 121.223 0.085 0.000 2.083 233 L HA 0.145 4.440 4.340 -0.074 0.000 0.209 233 L C 3.026 180.031 176.870 0.225 0.000 1.083 233 L CA 2.065 56.997 54.840 0.153 0.000 0.752 233 L CB -0.706 41.436 42.059 0.139 0.000 0.899 233 L HN 0.233 nan 8.230 nan 0.000 0.433 234 A N -0.437 122.479 122.820 0.161 0.000 1.877 234 A HA -0.120 4.155 4.320 -0.074 0.000 0.216 234 A C 2.470 180.128 177.584 0.124 0.000 1.186 234 A CA 1.900 54.022 52.037 0.142 0.000 0.620 234 A CB -1.229 17.837 19.000 0.110 0.000 0.822 234 A HN 0.568 nan 8.150 nan 0.000 0.443 235 A N -1.462 121.429 122.820 0.118 0.000 1.902 235 A HA -0.138 4.138 4.320 -0.074 0.000 0.217 235 A C 2.149 179.804 177.584 0.118 0.000 1.181 235 A CA 1.750 53.844 52.037 0.095 0.000 0.623 235 A CB -0.856 18.189 19.000 0.076 0.000 0.818 235 A HN 0.801 nan 8.150 nan 0.000 0.443 236 Y N 0.496 120.817 120.300 0.036 0.000 2.145 236 Y HA -0.161 4.343 4.550 -0.075 0.000 0.286 236 Y C 1.888 177.817 175.900 0.048 0.000 1.145 236 Y CA 1.987 60.116 58.100 0.048 0.000 1.148 236 Y CB -0.281 38.222 38.460 0.072 0.000 0.981 236 Y HN 0.209 nan 8.280 nan 0.000 0.507 237 L N -0.685 120.578 121.223 0.067 0.000 2.156 237 L HA -0.200 4.096 4.340 -0.074 0.000 0.208 237 L C 2.467 179.262 176.870 -0.126 0.000 1.095 237 L CA 1.267 56.071 54.840 -0.059 0.000 0.770 237 L CB -0.440 41.675 42.059 0.095 0.000 0.914 237 L HN 0.318 nan 8.230 nan 0.000 0.439 238 M N -0.968 118.595 119.600 -0.063 0.000 2.132 238 M HA -0.161 4.275 4.480 -0.074 0.000 0.263 238 M C 2.273 178.524 176.300 -0.082 0.000 1.065 238 M CA 1.746 57.005 55.300 -0.068 0.000 1.122 238 M CB -0.476 32.112 32.600 -0.019 0.000 1.365 238 M HN 0.128 nan 8.290 nan 0.000 0.411 239 T N 0.986 115.490 114.554 -0.082 0.000 2.833 239 T HA -0.076 4.230 4.350 -0.074 0.000 0.269 239 T C 1.644 176.268 174.700 -0.126 0.000 1.054 239 T CA 1.013 63.061 62.100 -0.086 0.000 1.135 239 T CB -0.229 68.596 68.868 -0.072 0.000 0.869 239 T HN 0.329 nan 8.240 nan 0.000 0.466 240 L N 0.196 121.300 121.223 -0.197 0.000 2.552 240 L HA 0.176 4.472 4.340 -0.074 0.000 0.227 240 L C 1.927 178.715 176.870 -0.137 0.000 1.146 240 L CA 0.461 55.185 54.840 -0.192 0.000 0.858 240 L CB -0.486 41.406 42.059 -0.277 0.000 0.969 240 L HN 0.490 nan 8.230 nan 0.000 0.451 241 G N -0.052 108.670 108.800 -0.131 0.000 2.143 241 G HA2 -0.277 3.639 3.960 -0.074 0.000 0.248 241 G HA3 -0.277 3.639 3.960 -0.074 0.000 0.248 241 G C 1.027 175.835 174.900 -0.154 0.000 0.991 241 G CA 0.330 45.360 45.100 -0.116 0.000 0.689 241 G HN 0.252 nan 8.290 nan 0.000 0.522 242 K N -0.742 119.524 120.400 -0.224 0.000 2.243 242 K HA 0.124 4.399 4.320 -0.074 0.000 0.201 242 K C 1.230 177.493 176.600 -0.560 0.000 1.051 242 K CA 1.392 57.461 56.287 -0.365 0.000 0.970 242 K CB 0.227 32.474 32.500 -0.422 0.000 0.755 242 K HN 0.499 nan 8.250 nan 0.000 0.465 243 T N -0.304 113.996 114.554 -0.424 0.000 2.731 243 T HA 0.284 4.589 4.350 -0.074 0.000 0.300 243 T C -1.232 173.376 174.700 -0.153 0.000 1.283 243 T CA -0.574 61.325 62.100 -0.335 0.000 1.005 243 T CB 1.743 70.364 68.868 -0.411 0.000 1.420 243 T HN 0.236 nan 8.240 nan 0.000 0.503 244 T N -0.967 113.537 114.554 -0.084 0.000 2.910 244 T HA 0.753 5.058 4.350 -0.074 0.000 0.287 244 T C 1.519 176.213 174.700 -0.009 0.000 1.050 244 T CA -0.026 62.051 62.100 -0.039 0.000 1.011 244 T CB 1.017 69.870 68.868 -0.026 0.000 1.195 244 T HN 0.755 nan 8.240 nan 0.000 0.540 245 A N 0.414 123.236 122.820 0.004 0.000 1.933 245 A HA 0.242 4.518 4.320 -0.074 0.000 0.218 245 A C 2.522 180.120 177.584 0.023 0.000 1.175 245 A CA 1.893 53.942 52.037 0.020 0.000 0.628 245 A CB -1.523 17.490 19.000 0.020 0.000 0.814 245 A HN 1.290 nan 8.150 nan 0.000 0.444 246 A N -0.186 122.644 122.820 0.016 0.000 2.015 246 A HA 0.027 4.302 4.320 -0.074 0.000 0.219 246 A C 2.139 179.743 177.584 0.032 0.000 1.163 246 A CA 2.010 54.058 52.037 0.020 0.000 0.646 246 A CB -0.457 18.550 19.000 0.013 0.000 0.806 246 A HN 1.019 nan 8.150 nan 0.000 0.448 247 S N -1.970 113.752 115.700 0.037 0.000 2.629 247 S HA 0.548 4.974 4.470 -0.074 0.000 0.236 247 S C 1.597 176.257 174.600 0.099 0.000 1.010 247 S CA 0.593 58.830 58.200 0.062 0.000 0.981 247 S CB 0.162 63.397 63.200 0.058 0.000 0.919 247 S HN 0.680 nan 8.310 nan 0.000 0.514 248 A N 1.413 124.282 122.820 0.083 0.000 1.873 248 A HA -0.156 4.119 4.320 -0.074 0.000 0.218 248 A C 2.424 180.107 177.584 0.166 0.000 1.193 248 A CA 1.700 53.810 52.037 0.122 0.000 0.629 248 A CB -1.585 17.467 19.000 0.087 0.000 0.826 248 A HN 0.711 nan 8.150 nan 0.000 0.447 249 c N -0.722 117.948 118.600 0.116 0.000 2.398 249 c HA -0.145 4.380 4.570 -0.074 0.000 0.276 249 c C 2.858 177.013 174.090 0.109 0.000 1.222 249 c CA 1.686 58.077 56.329 0.104 0.000 1.746 249 c CB -1.320 41.234 42.510 0.073 0.000 2.039 249 c HN 0.700 nan 8.230 nan 0.000 0.470 250 R N -1.536 119.030 120.500 0.110 0.000 2.081 250 R HA -0.170 4.126 4.340 -0.074 0.000 0.235 250 R C 2.337 178.711 176.300 0.123 0.000 1.131 250 R CA 2.179 58.340 56.100 0.100 0.000 0.960 250 R CB -0.843 29.513 30.300 0.093 0.000 0.856 250 R HN 0.736 nan 8.270 nan 0.000 0.436 251 Y N 1.015 121.344 120.300 0.049 0.000 2.181 251 Y HA -0.174 4.331 4.550 -0.074 0.000 0.288 251 Y C 1.885 177.826 175.900 0.067 0.000 1.146 251 Y CA 1.820 59.951 58.100 0.052 0.000 1.164 251 Y CB -0.155 38.333 38.460 0.047 0.000 0.982 251 Y HN 0.044 nan 8.280 nan 0.000 0.515 252 I N -0.051 120.608 120.570 0.149 0.000 2.286 252 I HA -0.337 3.788 4.170 -0.074 0.000 0.248 252 I C 2.618 178.751 176.117 0.027 0.000 1.115 252 I CA 1.215 62.568 61.300 0.087 0.000 1.392 252 I CB -0.656 37.436 38.000 0.153 0.000 1.065 252 I HN 0.355 nan 8.210 nan 0.000 0.418 253 A N 0.323 123.166 122.820 0.039 0.000 1.898 253 A HA -0.208 4.067 4.320 -0.074 0.000 0.216 253 A C 1.960 179.545 177.584 0.001 0.000 1.181 253 A CA 1.794 53.854 52.037 0.039 0.000 0.620 253 A CB -0.507 18.523 19.000 0.049 0.000 0.819 253 A HN 0.307 nan 8.150 nan 0.000 0.442 254 D N -0.253 120.119 120.400 -0.046 0.000 2.144 254 D HA -0.103 4.493 4.640 -0.074 0.000 0.199 254 D C 1.874 178.111 176.300 -0.105 0.000 0.984 254 D CA 1.992 55.947 54.000 -0.074 0.000 0.834 254 D CB -0.370 40.370 40.800 -0.100 0.000 0.955 254 D HN 0.609 nan 8.370 nan 0.000 0.465 255 T N -2.281 112.161 114.554 -0.187 0.000 3.145 255 T HA 0.558 4.863 4.350 -0.074 0.000 0.255 255 T C 0.699 175.438 174.700 0.065 0.000 1.039 255 T CA -0.274 61.746 62.100 -0.132 0.000 0.928 255 T CB 0.282 68.940 68.868 -0.350 0.000 1.029 255 T HN 0.061 nan 8.240 nan 0.000 0.554 256 A N 1.657 124.523 122.820 0.076 0.000 2.280 256 A HA 0.479 4.754 4.320 -0.074 0.000 0.268 256 A C 0.172 177.833 177.584 0.127 0.000 1.111 256 A CA -0.708 51.421 52.037 0.154 0.000 0.814 256 A CB -0.125 18.943 19.000 0.112 0.000 1.093 256 A HN 0.575 nan 8.150 nan 0.000 0.498 257 N N 0.033 118.777 118.700 0.074 0.000 2.430 257 N HA 0.338 5.033 4.740 -0.074 0.000 0.265 257 N C -0.924 174.579 175.510 -0.011 0.000 1.100 257 N CA -0.060 52.962 53.050 -0.047 0.000 0.961 257 N CB 0.539 38.944 38.487 -0.137 0.000 1.075 257 N HN 0.402 nan 8.380 nan 0.000 0.478 258 K N 0.791 121.182 120.400 -0.016 0.000 2.130 258 K HA 0.403 4.679 4.320 -0.074 0.000 0.268 258 K C 0.931 177.514 176.600 -0.028 0.000 0.983 258 K CA -0.356 55.924 56.287 -0.011 0.000 0.893 258 K CB 1.437 33.936 32.500 -0.002 0.000 1.066 258 K HN 0.623 nan 8.250 nan 0.000 0.450 259 G N 1.905 110.686 108.800 -0.033 0.000 2.180 259 G HA2 -0.311 3.605 3.960 -0.074 0.000 0.263 259 G HA3 -0.311 3.605 3.960 -0.074 0.000 0.263 259 G C 0.388 175.256 174.900 -0.054 0.000 0.989 259 G CA 0.695 45.770 45.100 -0.043 0.000 0.692 259 G HN 0.688 nan 8.290 nan 0.000 0.526 260 D N -0.264 120.100 120.400 -0.060 0.000 2.317 260 D HA 0.133 4.729 4.640 -0.074 0.000 0.211 260 D C 1.653 177.907 176.300 -0.077 0.000 0.966 260 D CA 0.405 54.368 54.000 -0.061 0.000 0.876 260 D CB 0.109 40.874 40.800 -0.059 0.000 0.927 260 D HN 0.535 nan 8.370 nan 0.000 0.519 261 L N 0.584 121.738 121.223 -0.116 0.000 2.375 261 L HA 0.293 4.588 4.340 -0.074 0.000 0.271 261 L C 0.761 177.544 176.870 -0.145 0.000 1.107 261 L CA -0.552 54.190 54.840 -0.163 0.000 0.806 261 L CB 1.436 43.309 42.059 -0.310 0.000 1.146 261 L HN -0.117 nan 8.230 nan 0.000 0.447 262 S N 0.688 116.309 115.700 -0.131 0.000 2.664 262 S HA 0.450 4.875 4.470 -0.074 0.000 0.304 262 S C 0.037 174.564 174.600 -0.121 0.000 1.099 262 S CA -0.755 57.382 58.200 -0.105 0.000 1.003 262 S CB 1.622 64.778 63.200 -0.074 0.000 1.092 262 S HN 0.723 nan 8.310 nan 0.000 0.525 263 N N -0.120 118.521 118.700 -0.098 0.000 2.754 263 N HA -0.105 4.591 4.740 -0.074 0.000 0.248 263 N C -1.121 174.315 175.510 -0.122 0.000 1.093 263 N CA 0.585 53.577 53.050 -0.097 0.000 0.699 263 N CB -1.397 37.039 38.487 -0.085 0.000 1.016 263 N HN 0.644 nan 8.380 nan 0.000 0.552 264 I N 1.051 121.543 120.570 -0.130 0.000 2.312 264 I HA 0.303 4.429 4.170 -0.074 0.000 0.290 264 I C -1.561 174.497 176.117 -0.098 0.000 1.008 264 I CA -1.958 59.261 61.300 -0.135 0.000 1.226 264 I CB 0.686 38.585 38.000 -0.169 0.000 1.371 264 I HN -0.185 nan 8.210 nan 0.000 0.468 265 P HA 0.097 nan 4.420 nan 0.000 0.271 265 P C -0.265 177.030 177.300 -0.008 0.000 1.218 265 P CA -0.252 62.766 63.100 -0.137 0.000 0.780 265 P CB 0.387 31.840 31.700 -0.411 0.000 0.901 266 F N 1.990 121.904 119.950 -0.061 0.000 2.608 266 F HA 0.255 4.738 4.527 -0.073 0.000 0.380 266 F C 1.580 177.390 175.800 0.016 0.000 1.083 266 F CA 2.067 60.056 58.000 -0.018 0.000 1.266 266 F CB 0.022 39.013 39.000 -0.015 0.000 1.076 266 F HN 0.650 nan 8.300 nan 0.000 0.574 267 G N 2.747 111.204 108.800 -0.571 0.000 2.195 267 G HA2 -0.216 3.699 3.960 -0.074 0.000 0.224 267 G HA3 -0.216 3.699 3.960 -0.074 0.000 0.224 267 G C 0.126 174.968 174.900 -0.096 0.000 0.990 267 G CA 0.029 44.964 45.100 -0.275 0.000 0.639 267 G HN 0.832 nan 8.290 nan 0.000 0.514 268 T N 1.439 115.958 114.554 -0.059 0.000 2.823 268 T HA 0.586 4.892 4.350 -0.074 0.000 0.279 268 T C 0.603 175.332 174.700 0.049 0.000 0.998 268 T CA 0.153 62.298 62.100 0.075 0.000 0.994 268 T CB 2.235 71.226 68.868 0.205 0.000 0.960 268 T HN 1.411 nan 8.240 nan 0.000 0.448 269 V N 2.280 122.261 119.914 0.111 0.000 2.673 269 V HA 0.275 4.351 4.120 -0.074 0.000 0.303 269 V C 0.619 176.791 176.094 0.130 0.000 1.046 269 V CA -0.486 61.875 62.300 0.102 0.000 1.126 269 V CB 0.310 32.203 31.823 0.116 0.000 0.934 269 V HN 0.805 nan 8.190 nan 0.000 0.487 270 N N 5.072 123.786 118.700 0.025 0.000 3.229 270 N HA 0.405 5.100 4.740 -0.074 0.000 0.275 270 N C -1.010 174.504 175.510 0.007 0.000 1.225 270 N CA -0.118 52.907 53.050 -0.042 0.000 1.119 270 N CB -0.372 38.070 38.487 -0.075 0.000 1.392 270 N HN 0.821 nan 8.380 nan 0.000 0.520 271 L N 1.683 122.963 121.223 0.095 0.000 2.410 271 L HA 0.516 4.811 4.340 -0.074 0.000 0.270 271 L C -0.947 176.029 176.870 0.176 0.000 0.983 271 L CA -1.032 53.877 54.840 0.115 0.000 0.822 271 L CB 2.318 44.452 42.059 0.126 0.000 1.285 271 L HN 0.033 nan 8.230 nan 0.000 0.409 272 L N 2.955 124.252 121.223 0.123 0.000 2.356 272 L HA 0.758 5.053 4.340 -0.074 0.000 0.277 272 L C 0.229 177.195 176.870 0.160 0.000 0.996 272 L CA -0.283 54.645 54.840 0.146 0.000 0.822 272 L CB 1.666 43.774 42.059 0.082 0.000 1.256 272 L HN 0.707 nan 8.230 nan 0.000 0.413 273 A N 4.253 127.174 122.820 0.168 0.000 2.584 273 A HA 0.247 4.523 4.320 -0.074 0.000 0.239 273 A C -1.162 176.577 177.584 0.258 0.000 1.043 273 A CA 0.673 52.818 52.037 0.179 0.000 0.756 273 A CB -0.503 18.582 19.000 0.142 0.000 0.963 273 A HN 0.773 nan 8.150 nan 0.000 0.511 274 Y N 2.817 123.174 120.300 0.096 0.000 2.441 274 Y HA 0.386 4.891 4.550 -0.074 0.000 0.334 274 Y C 0.369 176.360 175.900 0.150 0.000 1.061 274 Y CA -1.576 56.591 58.100 0.112 0.000 1.032 274 Y CB 1.289 39.802 38.460 0.089 0.000 1.266 274 Y HN 0.718 nan 8.280 nan 0.000 0.441 275 N N 2.749 121.353 118.700 -0.161 0.000 2.467 275 N HA -0.046 4.650 4.740 -0.074 0.000 0.184 275 N C -0.255 175.096 175.510 -0.265 0.000 1.106 275 N CA 0.987 53.984 53.050 -0.088 0.000 0.892 275 N CB -0.199 38.329 38.487 0.068 0.000 0.969 275 N HN 0.729 nan 8.380 nan 0.000 0.454 276 N N -0.504 117.567 118.700 -1.049 0.000 2.721 276 N HA -0.272 4.424 4.740 -0.074 0.000 0.249 276 N C -1.279 174.154 175.510 -0.128 0.000 1.072 276 N CA 0.390 53.034 53.050 -0.677 0.000 0.710 276 N CB -1.588 36.717 38.487 -0.304 0.000 0.993 276 N HN 0.606 nan 8.380 nan 0.000 0.547 277 Y N 1.099 121.326 120.300 -0.123 0.000 2.442 277 Y HA 0.178 4.684 4.550 -0.074 0.000 0.330 277 Y C 0.485 176.379 175.900 -0.011 0.000 1.129 277 Y CA 0.296 58.403 58.100 0.013 0.000 1.365 277 Y CB 0.616 39.126 38.460 0.083 0.000 1.233 277 Y HN 0.094 nan 8.280 nan 0.000 0.529 278 Q N 5.132 124.494 119.800 -0.730 0.000 2.275 278 Q HA 0.575 4.870 4.340 -0.074 0.000 0.266 278 Q C -0.789 174.711 176.000 -0.833 0.000 1.002 278 Q CA -0.713 54.745 55.803 -0.576 0.000 0.761 278 Q CB 1.968 30.545 28.738 -0.268 0.000 1.255 278 Q HN 0.849 nan 8.270 nan 0.000 0.446 279 A N 0.000 122.402 122.820 -0.697 0.000 2.254 279 A HA 0.000 4.276 4.320 -0.074 0.000 0.244 279 A CA 0.000 51.787 52.037 -0.417 0.000 0.836 279 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486