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 1vff_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLKFPEMFL FGTATSSHQI EGNNRWNDWW YYEQIGKLPY RSGKACNHWE DATA SEQUENCE LYRDDIQLMT SLGYNAYRFS IEWSRLFPEE NKFNEDAFMK YREIIDLLLT DATA SEQUENCE RGITPLVTLH HFTSPLWFMK KGGFLREENL KHWEKYIEKV AELLEKVKLV DATA SEQUENCE ATFNEPMVYV MMGYLTAYWP PFIRSPFKAF KVAANLLKAH AIAYELLHGK DATA SEQUENCE FKVGIVKNIP IILPASDKER DRKAAEKADN LFNWHFLDAI WSGKYRGVFK DATA SEQUENCE TYRIPQSDAD FIGVNYYTAS EVRHTWNPLK FFFEVKLADI SERKTQMGWS DATA SEQUENCE VYPKGIYMAL KKASRYGRPL YITENGIATL DDEWRVEFII QHLQYVHKAI DATA SEQUENCE EDGLDVRGYF YWSFMDNYEW KEGFGPRFGL VEVDYQTFER RPRKSAYVYG DATA SEQUENCE EIARSKEIKD ELLKRYGLPE LQL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 P HA 0.507 nan 4.420 nan 0.000 0.279 2 P C -0.876 176.372 177.300 -0.087 0.000 1.252 2 P CA -0.764 62.313 63.100 -0.040 0.000 0.811 2 P CB 0.666 32.358 31.700 -0.012 0.000 1.035 3 L N 2.289 123.437 121.223 -0.126 0.000 2.325 3 L HA 0.212 4.551 4.340 -0.001 0.000 0.284 3 L C -0.079 176.686 176.870 -0.175 0.000 1.089 3 L CA 0.280 54.929 54.840 -0.319 0.000 0.836 3 L CB -0.710 41.158 42.059 -0.320 0.000 1.184 3 L HN 0.243 nan 8.230 nan 0.000 0.444 4 K N 4.930 125.232 120.400 -0.164 0.000 2.138 4 K HA 0.524 4.843 4.320 -0.001 0.000 0.263 4 K C -1.030 175.596 176.600 0.044 0.000 0.965 4 K CA -0.299 56.019 56.287 0.052 0.000 0.868 4 K CB 1.404 33.939 32.500 0.058 0.000 1.083 4 K HN 0.259 nan 8.250 nan 0.000 0.443 5 F N 1.775 121.792 119.950 0.111 0.000 2.523 5 F HA 0.390 4.916 4.527 -0.001 0.000 0.329 5 F C -1.836 174.003 175.800 0.065 0.000 1.061 5 F CA -2.373 55.645 58.000 0.030 0.000 0.967 5 F CB 1.243 40.210 39.000 -0.054 0.000 1.218 5 F HN 0.311 nan 8.300 nan 0.000 0.480 6 P HA 0.040 nan 4.420 nan 0.000 0.269 6 P C -0.015 177.446 177.300 0.268 0.000 1.215 6 P CA 0.002 63.225 63.100 0.206 0.000 0.780 6 P CB 0.624 32.441 31.700 0.195 0.000 0.898 7 E N 1.856 122.173 120.200 0.196 0.000 2.070 7 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 7 E C 1.363 178.081 176.600 0.198 0.000 1.004 7 E CA 1.810 58.320 56.400 0.184 0.000 0.805 7 E CB -0.945 28.831 29.700 0.126 0.000 0.744 7 E HN 0.362 nan 8.360 nan 0.000 0.451 8 M N -0.060 119.646 119.600 0.176 0.000 2.659 8 M HA 0.166 4.645 4.480 -0.001 0.000 0.243 8 M C 0.143 176.538 176.300 0.158 0.000 1.111 8 M CA 0.057 55.444 55.300 0.146 0.000 1.070 8 M CB -0.800 31.864 32.600 0.107 0.000 1.525 8 M HN 0.034 nan 8.290 nan 0.000 0.517 9 F N 1.472 121.454 119.950 0.054 0.000 2.563 9 F HA 0.139 4.666 4.527 -0.001 0.000 0.363 9 F C 0.046 175.774 175.800 -0.120 0.000 1.123 9 F CA 0.045 58.016 58.000 -0.050 0.000 1.307 9 F CB 0.545 39.504 39.000 -0.068 0.000 1.115 9 F HN -0.072 nan 8.300 nan 0.000 0.592 10 L N 6.221 127.071 121.223 -0.621 0.000 2.282 10 L HA 0.309 4.648 4.340 -0.001 0.000 0.288 10 L C -1.119 175.418 176.870 -0.554 0.000 1.033 10 L CA -0.556 54.037 54.840 -0.411 0.000 0.807 10 L CB 0.917 42.776 42.059 -0.334 0.000 1.209 10 L HN 0.494 nan 8.230 nan 0.000 0.423 11 F N 1.891 121.788 119.950 -0.089 0.000 2.359 11 F HA 0.596 5.123 4.527 -0.001 0.000 0.369 11 F C 0.689 176.420 175.800 -0.116 0.000 1.084 11 F CA -0.467 57.514 58.000 -0.033 0.000 1.096 11 F CB 1.624 40.565 39.000 -0.100 0.000 1.335 11 F HN 0.426 nan 8.300 nan 0.000 0.457 12 G N 0.652 109.371 108.800 -0.135 0.000 3.140 12 G HA2 0.700 4.659 3.960 -0.001 0.000 0.271 12 G HA3 0.700 4.659 3.960 -0.001 0.000 0.271 12 G C -0.947 174.069 174.900 0.193 0.000 1.370 12 G CA -0.736 44.307 45.100 -0.095 0.000 1.014 12 G HN 0.439 nan 8.290 nan 0.000 0.541 13 T N -3.357 111.424 114.554 0.377 0.000 2.901 13 T HA 0.817 5.166 4.350 -0.001 0.000 0.293 13 T C -0.506 174.497 174.700 0.506 0.000 1.084 13 T CA -0.135 62.201 62.100 0.393 0.000 1.008 13 T CB 1.903 70.964 68.868 0.321 0.000 1.170 13 T HN 1.737 nan 8.240 nan 0.000 0.509 14 A N 1.168 124.141 122.820 0.255 0.000 2.498 14 A HA 0.994 5.313 4.320 -0.001 0.000 0.298 14 A C 0.074 177.509 177.584 -0.250 0.000 1.075 14 A CA -0.532 51.570 52.037 0.109 0.000 0.714 14 A CB 1.608 20.757 19.000 0.247 0.000 1.299 14 A HN 1.701 nan 8.150 nan 0.000 0.407 15 T N -2.020 112.460 114.554 -0.124 0.000 2.754 15 T HA 0.784 5.133 4.350 -0.001 0.000 0.296 15 T C 0.435 175.162 174.700 0.045 0.000 1.205 15 T CA 0.229 62.208 62.100 -0.202 0.000 1.009 15 T CB 1.019 69.880 68.868 -0.012 0.000 1.368 15 T HN 1.665 nan 8.240 nan 0.000 0.509 16 S N 0.557 116.273 115.700 0.027 0.000 4.311 16 S HA 0.665 5.134 4.470 -0.001 0.000 0.200 16 S C 1.332 175.953 174.600 0.035 0.000 1.007 16 S CA 0.546 58.632 58.200 -0.190 0.000 1.754 16 S CB 0.149 62.952 63.200 -0.662 0.000 0.728 16 S HN 1.636 nan 8.310 nan 0.000 0.760 17 S N -0.775 114.980 115.700 0.091 0.000 2.917 17 S HA 0.168 4.638 4.470 -0.001 0.000 0.269 17 S C 1.516 176.237 174.600 0.201 0.000 1.072 17 S CA 0.560 58.890 58.200 0.218 0.000 0.967 17 S CB -0.831 62.540 63.200 0.285 0.000 0.906 17 S HN 0.681 nan 8.310 nan 0.000 0.463 18 H N 1.658 120.774 119.070 0.076 0.000 2.428 18 H HA 0.299 4.854 4.556 -0.001 0.000 0.296 18 H C 2.056 177.336 175.328 -0.080 0.000 1.062 18 H CA 2.060 58.129 56.048 0.034 0.000 1.350 18 H CB -0.117 29.696 29.762 0.086 0.000 1.403 18 H HN 0.512 nan 8.280 nan 0.000 0.533 19 Q N -0.473 119.219 119.800 -0.180 0.000 2.172 19 Q HA -0.009 4.330 4.340 -0.001 0.000 0.200 19 Q C 2.070 178.038 176.000 -0.053 0.000 0.964 19 Q CA 1.649 57.302 55.803 -0.250 0.000 0.855 19 Q CB 0.339 28.920 28.738 -0.261 0.000 0.918 19 Q HN 0.730 nan 8.270 nan 0.000 0.444 20 I N -3.022 117.565 120.570 0.028 0.000 3.565 20 I HA 0.191 4.361 4.170 -0.001 0.000 0.287 20 I C 0.265 176.498 176.117 0.193 0.000 1.193 20 I CA -0.233 61.139 61.300 0.119 0.000 1.402 20 I CB 0.165 38.210 38.000 0.075 0.000 1.284 20 I HN -0.176 nan 8.210 nan 0.000 0.454 21 E N 2.439 122.773 120.200 0.224 0.000 2.418 21 E HA 0.353 4.703 4.350 -0.001 0.000 0.261 21 E C 0.213 176.890 176.600 0.128 0.000 1.070 21 E CA 0.201 56.770 56.400 0.282 0.000 0.931 21 E CB 0.745 30.604 29.700 0.264 0.000 0.954 21 E HN 0.506 nan 8.360 nan 0.000 0.439 22 G N 1.027 109.900 108.800 0.122 0.000 2.531 22 G HA2 0.067 4.027 3.960 -0.001 0.000 0.313 22 G HA3 0.067 4.027 3.960 -0.001 0.000 0.313 22 G C -0.411 174.494 174.900 0.008 0.000 1.238 22 G CA -0.744 44.389 45.100 0.054 0.000 0.994 22 G HN 0.672 nan 8.290 nan 0.000 0.493 23 N N -0.333 118.410 118.700 0.072 0.000 2.770 23 N HA -0.193 4.546 4.740 -0.001 0.000 0.283 23 N C -0.380 174.845 175.510 -0.475 0.000 1.009 23 N CA 0.875 53.855 53.050 -0.118 0.000 0.828 23 N CB -0.768 37.623 38.487 -0.160 0.000 0.939 23 N HN 0.526 nan 8.380 nan 0.000 0.580 24 N N 0.498 119.032 118.700 -0.277 0.000 2.868 24 N HA 0.126 4.866 4.740 -0.001 0.000 0.252 24 N C 1.131 176.210 175.510 -0.718 0.000 1.130 24 N CA -0.398 52.507 53.050 -0.241 0.000 1.026 24 N CB 0.502 39.124 38.487 0.225 0.000 1.335 24 N HN 0.220 nan 8.380 nan 0.000 0.516 25 R N 0.637 120.132 120.500 -1.675 0.000 2.235 25 R HA -0.011 4.328 4.340 -0.001 0.000 0.213 25 R C 0.598 176.008 176.300 -1.483 0.000 1.059 25 R CA 0.846 55.512 56.100 -2.390 0.000 0.997 25 R CB 0.198 29.016 30.300 -2.471 0.000 0.884 25 R HN 0.643 nan 8.270 nan 0.000 0.462 26 W N 1.686 122.822 121.300 -0.274 0.000 3.278 26 W HA 0.093 4.752 4.660 -0.001 0.000 0.308 26 W C 0.127 176.642 176.519 -0.007 0.000 1.253 26 W CA -0.678 56.618 57.345 -0.082 0.000 1.759 26 W CB -0.516 28.915 29.460 -0.048 0.000 1.093 26 W HN 0.101 nan 8.180 nan 0.000 0.648 27 N N 0.360 119.153 118.700 0.155 0.000 2.502 27 N HA 0.024 4.763 4.740 -0.001 0.000 0.280 27 N C 0.797 176.459 175.510 0.253 0.000 1.223 27 N CA -0.049 53.098 53.050 0.162 0.000 0.966 27 N CB 0.207 38.775 38.487 0.135 0.000 1.203 27 N HN -0.217 nan 8.380 nan 0.000 0.565 28 D N -0.711 119.843 120.400 0.258 0.000 2.178 28 D HA -0.183 4.456 4.640 -0.001 0.000 0.201 28 D C 1.090 177.690 176.300 0.499 0.000 0.980 28 D CA 1.113 55.325 54.000 0.354 0.000 0.842 28 D CB -0.584 40.390 40.800 0.290 0.000 0.948 28 D HN 0.618 nan 8.370 nan 0.000 0.472 29 W N 0.841 122.279 121.300 0.230 0.000 2.355 29 W HA -0.026 4.633 4.660 -0.001 0.000 0.309 29 W C 2.469 179.184 176.519 0.328 0.000 1.206 29 W CA 0.823 58.305 57.345 0.229 0.000 1.284 29 W CB -0.864 28.606 29.460 0.017 0.000 1.145 29 W HN 0.043 nan 8.180 nan 0.000 0.502 30 W N 0.150 121.667 121.300 0.360 0.000 2.318 30 W HA -0.367 4.292 4.660 -0.001 0.000 0.313 30 W C 2.224 178.854 176.519 0.184 0.000 1.221 30 W CA 2.258 59.755 57.345 0.253 0.000 1.266 30 W CB -1.415 28.122 29.460 0.127 0.000 1.150 30 W HN 0.124 nan 8.180 nan 0.000 0.496 31 Y N 0.141 120.639 120.300 0.330 0.000 2.097 31 Y HA -0.338 4.212 4.550 -0.001 0.000 0.282 31 Y C 2.499 178.365 175.900 -0.057 0.000 1.152 31 Y CA 2.921 61.080 58.100 0.098 0.000 1.136 31 Y CB -1.344 37.109 38.460 -0.010 0.000 0.975 31 Y HN -0.104 nan 8.280 nan 0.000 0.498 32 Y N 0.644 120.969 120.300 0.040 0.000 2.421 32 Y HA -0.133 4.416 4.550 -0.001 0.000 0.292 32 Y C 2.327 178.132 175.900 -0.159 0.000 1.136 32 Y CA 1.450 59.478 58.100 -0.120 0.000 1.255 32 Y CB -0.343 38.156 38.460 0.065 0.000 0.991 32 Y HN 0.277 nan 8.280 nan 0.000 0.552 33 E N -0.196 120.021 120.200 0.028 0.000 2.015 33 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 33 E C 2.176 178.646 176.600 -0.217 0.000 0.991 33 E CA 1.132 57.491 56.400 -0.068 0.000 0.802 33 E CB -0.091 29.547 29.700 -0.103 0.000 0.759 33 E HN 0.374 nan 8.360 nan 0.000 0.447 34 Q N 0.303 119.884 119.800 -0.365 0.000 2.152 34 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 34 Q C 2.279 178.108 176.000 -0.285 0.000 0.985 34 Q CA 1.259 56.845 55.803 -0.361 0.000 0.863 34 Q CB -0.345 28.169 28.738 -0.373 0.000 0.904 34 Q HN 0.549 nan 8.270 nan 0.000 0.422 35 I N -4.139 116.220 120.570 -0.352 0.000 3.793 35 I HA 0.316 4.485 4.170 -0.001 0.000 0.315 35 I C 0.870 176.869 176.117 -0.198 0.000 1.275 35 I CA 0.601 61.715 61.300 -0.309 0.000 1.214 35 I CB -0.280 37.444 38.000 -0.459 0.000 1.018 35 I HN 0.135 nan 8.210 nan 0.000 0.439 36 G N 2.422 111.130 108.800 -0.153 0.000 2.198 36 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.257 36 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.257 36 G C 0.816 175.673 174.900 -0.070 0.000 1.042 36 G CA 0.606 45.657 45.100 -0.081 0.000 0.791 36 G HN 0.384 nan 8.290 nan 0.000 0.502 37 K N -0.268 120.085 120.400 -0.078 0.000 1.997 37 K HA 0.370 4.689 4.320 -0.001 0.000 0.212 37 K C 1.180 177.685 176.600 -0.157 0.000 1.033 37 K CA 1.022 57.216 56.287 -0.155 0.000 0.950 37 K CB -0.179 32.229 32.500 -0.153 0.000 0.751 37 K HN 0.740 nan 8.250 nan 0.000 0.444 38 L N 0.795 121.976 121.223 -0.071 0.000 2.310 38 L HA 0.135 4.474 4.340 -0.001 0.000 0.266 38 L C -2.565 174.426 176.870 0.202 0.000 1.432 38 L CA -0.935 53.990 54.840 0.141 0.000 0.696 38 L CB 1.512 43.578 42.059 0.012 0.000 0.898 38 L HN 0.110 nan 8.230 nan 0.000 0.534 39 P HA -0.231 nan 4.420 nan 0.000 0.105 39 P C -0.726 176.654 177.300 0.134 0.000 0.856 39 P CA 1.399 64.545 63.100 0.077 0.000 1.007 39 P CB -0.485 31.273 31.700 0.096 0.000 1.630 40 Y N 1.347 121.686 120.300 0.066 0.000 2.768 40 Y HA 0.504 5.053 4.550 -0.001 0.000 0.249 40 Y C 0.139 176.078 175.900 0.065 0.000 1.146 40 Y CA -0.659 57.457 58.100 0.027 0.000 1.171 40 Y CB 0.674 39.136 38.460 0.002 0.000 1.249 40 Y HN -0.038 nan 8.280 nan 0.000 0.567 41 R N 0.312 120.789 120.500 -0.039 0.000 2.663 41 R HA 0.641 4.981 4.340 -0.001 0.000 0.267 41 R C -1.189 175.127 176.300 0.026 0.000 1.038 41 R CA -0.589 55.524 56.100 0.023 0.000 0.886 41 R CB 2.121 32.417 30.300 -0.007 0.000 1.249 41 R HN 0.220 nan 8.270 nan 0.000 0.463 42 S N -0.858 114.825 115.700 -0.028 0.000 2.806 42 S HA 0.920 5.389 4.470 -0.001 0.000 0.315 42 S C -0.253 174.151 174.600 -0.327 0.000 1.127 42 S CA -0.672 57.394 58.200 -0.223 0.000 0.918 42 S CB 2.287 65.331 63.200 -0.259 0.000 1.240 42 S HN 0.734 nan 8.310 nan 0.000 0.552 43 G N -0.410 108.125 108.800 -0.440 0.000 2.695 43 G HA2 0.624 4.583 3.960 -0.001 0.000 0.290 43 G HA3 0.624 4.583 3.960 -0.001 0.000 0.290 43 G C -0.839 174.009 174.900 -0.086 0.000 1.410 43 G CA -0.585 44.338 45.100 -0.295 0.000 0.844 43 G HN 0.608 nan 8.290 nan 0.000 0.478 44 K N -0.516 119.903 120.400 0.033 0.000 2.598 44 K HA 0.487 4.807 4.320 -0.001 0.000 0.185 44 K C 1.078 177.720 176.600 0.070 0.000 1.458 44 K CA 1.065 57.405 56.287 0.089 0.000 1.079 44 K CB 0.276 32.848 32.500 0.121 0.000 1.253 44 K HN 1.663 nan 8.250 nan 0.000 0.592 45 A N 0.424 123.313 122.820 0.116 0.000 5.468 45 A HA -0.375 3.945 4.320 -0.001 0.000 0.338 45 A C 1.210 178.985 177.584 0.318 0.000 1.722 45 A CA 1.768 53.944 52.037 0.233 0.000 0.740 45 A CB -1.839 17.218 19.000 0.096 0.000 1.424 45 A HN 0.515 nan 8.150 nan 0.000 0.408 46 C N 0.109 119.574 119.300 0.276 0.000 2.754 46 C HA 0.404 4.863 4.460 -0.001 0.000 0.276 46 C C 1.207 176.178 174.990 -0.031 0.000 1.264 46 C CA 0.699 59.880 59.018 0.272 0.000 1.700 46 C CB -1.404 26.514 27.740 0.296 0.000 1.885 46 C HN 1.083 nan 8.230 nan 0.000 0.607 47 N N 0.884 119.495 118.700 -0.149 0.000 2.721 47 N HA -0.254 4.485 4.740 -0.001 0.000 0.249 47 N C 0.492 175.994 175.510 -0.012 0.000 1.072 47 N CA 1.012 53.910 53.050 -0.253 0.000 0.710 47 N CB -1.745 36.222 38.487 -0.866 0.000 0.993 47 N HN 0.791 nan 8.380 nan 0.000 0.547 48 H N -1.727 117.387 119.070 0.072 0.000 2.456 48 H HA -0.049 4.506 4.556 -0.001 0.000 0.296 48 H C 1.821 177.295 175.328 0.243 0.000 1.079 48 H CA 2.079 58.219 56.048 0.153 0.000 1.322 48 H CB -0.255 29.621 29.762 0.191 0.000 1.388 48 H HN 0.545 nan 8.280 nan 0.000 0.538 49 W N 0.852 122.132 121.300 -0.033 0.000 2.421 49 W HA -0.139 4.520 4.660 -0.001 0.000 0.270 49 W C 1.020 177.547 176.519 0.013 0.000 1.233 49 W CA 1.390 58.684 57.345 -0.086 0.000 1.226 49 W CB 0.318 29.751 29.460 -0.045 0.000 1.121 49 W HN 0.337 nan 8.180 nan 0.000 0.579 50 E N -0.072 120.164 120.200 0.060 0.000 2.132 50 E HA 0.037 4.387 4.350 -0.001 0.000 0.193 50 E C 1.963 178.483 176.600 -0.134 0.000 0.951 50 E CA 0.901 57.284 56.400 -0.028 0.000 0.843 50 E CB -0.771 28.912 29.700 -0.029 0.000 0.807 50 E HN 0.207 nan 8.360 nan 0.000 0.467 51 L N 1.399 122.544 121.223 -0.130 0.000 2.612 51 L HA 0.068 4.408 4.340 -0.001 0.000 0.230 51 L C 1.489 178.198 176.870 -0.268 0.000 1.140 51 L CA -0.059 54.672 54.840 -0.183 0.000 0.896 51 L CB -0.577 41.450 42.059 -0.052 0.000 1.065 51 L HN 0.215 nan 8.230 nan 0.000 0.447 52 Y N 0.016 120.047 120.300 -0.449 0.000 2.181 52 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 52 Y C 2.428 178.182 175.900 -0.244 0.000 1.179 52 Y CA 0.943 58.721 58.100 -0.538 0.000 1.179 52 Y CB -0.926 37.065 38.460 -0.780 0.000 0.973 52 Y HN -0.006 nan 8.280 nan 0.000 0.519 53 R N 0.606 120.611 120.500 -0.825 0.000 2.091 53 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 53 R C 1.743 177.893 176.300 -0.249 0.000 1.136 53 R CA 1.684 57.489 56.100 -0.492 0.000 0.959 53 R CB -0.424 29.534 30.300 -0.571 0.000 0.856 53 R HN 0.447 nan 8.270 nan 0.000 0.437 54 D N 0.479 120.749 120.400 -0.218 0.000 2.097 54 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 54 D C 1.463 177.743 176.300 -0.033 0.000 0.984 54 D CA 1.092 55.032 54.000 -0.100 0.000 0.826 54 D CB -0.348 40.410 40.800 -0.070 0.000 0.973 54 D HN 0.139 nan 8.370 nan 0.000 0.460 55 D N 0.599 121.005 120.400 0.010 0.000 2.149 55 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 55 D C 2.284 178.492 176.300 -0.153 0.000 0.990 55 D CA 0.469 54.514 54.000 0.076 0.000 0.839 55 D CB -0.173 40.752 40.800 0.208 0.000 0.948 55 D HN 0.303 nan 8.370 nan 0.000 0.460 56 I N 0.296 120.770 120.570 -0.161 0.000 2.353 56 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 56 I C 2.448 178.471 176.117 -0.156 0.000 1.119 56 I CA 0.765 61.933 61.300 -0.220 0.000 1.417 56 I CB -0.069 37.849 38.000 -0.137 0.000 1.078 56 I HN -0.095 nan 8.210 nan 0.000 0.421 57 Q N 0.702 120.440 119.800 -0.103 0.000 2.050 57 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 57 Q C 2.098 178.064 176.000 -0.058 0.000 0.980 57 Q CA 1.629 57.388 55.803 -0.074 0.000 0.840 57 Q CB -0.390 28.311 28.738 -0.062 0.000 0.898 57 Q HN 0.332 nan 8.270 nan 0.000 0.424 58 L N -0.033 121.181 121.223 -0.015 0.000 2.043 58 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 58 L C 2.215 179.095 176.870 0.016 0.000 1.075 58 L CA 2.111 56.981 54.840 0.050 0.000 0.752 58 L CB -0.658 41.521 42.059 0.201 0.000 0.891 58 L HN 0.445 nan 8.230 nan 0.000 0.432 59 M N -1.538 118.023 119.600 -0.065 0.000 2.080 59 M HA -0.242 4.237 4.480 -0.001 0.000 0.260 59 M C 1.914 178.104 176.300 -0.183 0.000 1.068 59 M CA 2.456 57.655 55.300 -0.168 0.000 1.109 59 M CB -0.280 32.033 32.600 -0.478 0.000 1.342 59 M HN 0.339 nan 8.290 nan 0.000 0.405 60 T N -0.360 114.112 114.554 -0.137 0.000 2.867 60 T HA -0.076 4.273 4.350 -0.001 0.000 0.268 60 T C 1.896 176.522 174.700 -0.124 0.000 1.057 60 T CA 1.573 63.611 62.100 -0.103 0.000 1.136 60 T CB -0.223 68.604 68.868 -0.069 0.000 0.874 60 T HN 0.411 nan 8.240 nan 0.000 0.466 61 S N 1.138 116.766 115.700 -0.120 0.000 2.368 61 S HA 0.071 4.541 4.470 -0.001 0.000 0.225 61 S C 1.874 176.370 174.600 -0.174 0.000 1.030 61 S CA 0.794 58.931 58.200 -0.106 0.000 0.999 61 S CB -0.350 62.813 63.200 -0.061 0.000 0.844 61 S HN 0.400 nan 8.310 nan 0.000 0.459 62 L N 0.189 121.209 121.223 -0.338 0.000 2.376 62 L HA 0.146 4.486 4.340 -0.001 0.000 0.219 62 L C 1.684 178.236 176.870 -0.530 0.000 1.133 62 L CA 0.639 55.163 54.840 -0.527 0.000 0.816 62 L CB -0.415 41.114 42.059 -0.884 0.000 0.933 62 L HN 0.514 nan 8.230 nan 0.000 0.449 63 G N -1.421 107.124 108.800 -0.426 0.000 2.134 63 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.209 63 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.209 63 G C 0.007 174.854 174.900 -0.089 0.000 0.993 63 G CA -0.632 44.337 45.100 -0.218 0.000 0.669 63 G HN 0.315 nan 8.290 nan 0.000 0.519 64 Y N 0.848 121.142 120.300 -0.010 0.000 2.377 64 Y HA 0.339 4.888 4.550 -0.001 0.000 0.330 64 Y C 1.373 177.300 175.900 0.045 0.000 1.108 64 Y CA -0.262 57.852 58.100 0.023 0.000 1.308 64 Y CB 0.765 39.284 38.460 0.097 0.000 1.216 64 Y HN 0.260 nan 8.280 nan 0.000 0.518 65 N N 1.110 119.946 118.700 0.227 0.000 2.273 65 N HA 0.421 5.160 4.740 -0.001 0.000 0.231 65 N C -0.941 174.665 175.510 0.160 0.000 1.134 65 N CA -0.159 52.988 53.050 0.161 0.000 0.856 65 N CB 0.796 39.370 38.487 0.146 0.000 1.068 65 N HN 0.541 nan 8.380 nan 0.000 0.510 66 A N -0.383 122.557 122.820 0.200 0.000 2.605 66 A HA 0.586 4.906 4.320 -0.001 0.000 0.294 66 A C -2.284 175.567 177.584 0.445 0.000 1.062 66 A CA -0.857 51.331 52.037 0.250 0.000 0.682 66 A CB 1.075 20.098 19.000 0.039 0.000 1.278 66 A HN 0.318 nan 8.150 nan 0.000 0.410 67 Y N 1.252 121.797 120.300 0.408 0.000 2.362 67 Y HA 0.632 5.181 4.550 -0.001 0.000 0.326 67 Y C -0.354 175.800 175.900 0.423 0.000 1.083 67 Y CA -0.605 57.729 58.100 0.389 0.000 1.073 67 Y CB 1.320 39.905 38.460 0.208 0.000 1.211 67 Y HN 0.895 nan 8.280 nan 0.000 0.433 68 R N 7.230 127.697 120.500 -0.054 0.000 2.255 68 R HA 0.562 4.901 4.340 -0.001 0.000 0.326 68 R C -1.790 174.210 176.300 -0.501 0.000 0.986 68 R CA -0.292 55.543 56.100 -0.442 0.000 0.847 68 R CB 0.654 30.487 30.300 -0.778 0.000 1.111 68 R HN 0.593 nan 8.270 nan 0.000 0.452 69 F N 0.714 120.291 119.950 -0.623 0.000 2.715 69 F HA 0.685 5.212 4.527 -0.001 0.000 0.318 69 F C -1.414 174.244 175.800 -0.237 0.000 1.141 69 F CA -1.047 56.666 58.000 -0.478 0.000 0.950 69 F CB 1.397 40.029 39.000 -0.615 0.000 1.374 69 F HN 0.465 nan 8.300 nan 0.000 0.477 70 S N 0.690 116.346 115.700 -0.073 0.000 2.568 70 S HA 0.751 5.221 4.470 -0.001 0.000 0.293 70 S C -1.127 173.461 174.600 -0.020 0.000 1.089 70 S CA -0.766 57.332 58.200 -0.170 0.000 0.945 70 S CB 1.758 64.917 63.200 -0.069 0.000 1.077 70 S HN 0.772 nan 8.310 nan 0.000 0.485 71 I N 1.609 122.065 120.570 -0.191 0.000 2.365 71 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 71 I C 0.120 176.215 176.117 -0.037 0.000 1.004 71 I CA -0.327 60.769 61.300 -0.341 0.000 1.311 71 I CB 1.268 39.039 38.000 -0.381 0.000 1.401 71 I HN 0.763 nan 8.210 nan 0.000 0.491 72 E N 6.615 126.852 120.200 0.062 0.000 1.996 72 E HA -0.057 4.292 4.350 -0.001 0.000 0.280 72 E C 0.465 177.207 176.600 0.236 0.000 1.092 72 E CA -0.197 56.329 56.400 0.210 0.000 0.862 72 E CB 0.355 30.214 29.700 0.266 0.000 1.066 72 E HN 0.497 nan 8.360 nan 0.000 0.396 73 W N 4.339 125.579 121.300 -0.099 0.000 2.338 73 W HA -0.238 4.422 4.660 -0.001 0.000 0.304 73 W C 1.779 178.270 176.519 -0.047 0.000 1.212 73 W CA 2.102 59.226 57.345 -0.369 0.000 1.264 73 W CB -0.955 28.022 29.460 -0.804 0.000 1.142 73 W HN 0.622 nan 8.180 nan 0.000 0.512 74 S N 0.248 115.972 115.700 0.040 0.000 2.469 74 S HA -0.155 4.314 4.470 -0.001 0.000 0.238 74 S C 1.940 176.632 174.600 0.154 0.000 0.998 74 S CA 1.180 59.411 58.200 0.051 0.000 0.957 74 S CB -0.469 62.784 63.200 0.087 0.000 0.764 74 S HN 0.418 nan 8.310 nan 0.000 0.514 75 R N -0.173 120.420 120.500 0.155 0.000 2.075 75 R HA 0.211 4.550 4.340 -0.001 0.000 0.226 75 R C 1.705 177.990 176.300 -0.025 0.000 1.114 75 R CA 0.888 56.995 56.100 0.011 0.000 0.972 75 R CB -0.448 29.891 30.300 0.065 0.000 0.869 75 R HN 0.329 nan 8.270 nan 0.000 0.437 76 L N -0.498 120.839 121.223 0.189 0.000 2.376 76 L HA -0.005 4.334 4.340 -0.001 0.000 0.219 76 L C -0.026 176.779 176.870 -0.108 0.000 1.133 76 L CA 1.482 56.415 54.840 0.155 0.000 0.816 76 L CB 0.033 42.376 42.059 0.473 0.000 0.933 76 L HN 0.019 nan 8.230 nan 0.000 0.449 77 F N -1.722 118.380 119.950 0.253 0.000 3.065 77 F HA 0.276 4.802 4.527 -0.001 0.000 0.383 77 F C -1.718 174.216 175.800 0.224 0.000 1.259 77 F CA -1.335 56.832 58.000 0.278 0.000 1.217 77 F CB 0.767 40.088 39.000 0.536 0.000 2.042 77 F HN -0.140 nan 8.300 nan 0.000 0.641 78 P HA -0.152 nan 4.420 nan 0.000 0.216 78 P C -0.207 177.223 177.300 0.217 0.000 1.153 78 P CA 1.587 64.586 63.100 -0.169 0.000 0.858 78 P CB 0.296 31.528 31.700 -0.779 0.000 0.789 79 E N -3.373 116.830 120.200 0.004 0.000 2.433 79 E HA 0.272 4.621 4.350 -0.001 0.000 0.273 79 E C 0.442 176.456 176.600 -0.976 0.000 0.950 79 E CA -0.899 55.273 56.400 -0.380 0.000 0.796 79 E CB 0.816 30.414 29.700 -0.169 0.000 1.330 79 E HN -0.315 nan 8.360 nan 0.000 0.455 80 E N 1.336 120.623 120.200 -1.522 0.000 2.520 80 E HA -0.338 4.011 4.350 -0.001 0.000 0.248 80 E C 0.155 176.303 176.600 -0.753 0.000 0.958 80 E CA 2.917 58.453 56.400 -1.439 0.000 1.105 80 E CB -0.554 28.760 29.700 -0.643 0.000 1.086 80 E HN 0.650 nan 8.360 nan 0.000 0.523 81 N N -0.688 117.843 118.700 -0.282 0.000 2.401 81 N HA 0.138 4.877 4.740 -0.001 0.000 0.264 81 N C -1.168 174.423 175.510 0.135 0.000 1.238 81 N CA -0.149 52.907 53.050 0.011 0.000 0.889 81 N CB 0.522 39.022 38.487 0.021 0.000 1.196 81 N HN -0.043 nan 8.380 nan 0.000 0.511 82 K N 1.202 121.649 120.400 0.078 0.000 2.231 82 K HA 0.111 4.430 4.320 -0.001 0.000 0.275 82 K C -0.543 176.087 176.600 0.050 0.000 1.105 82 K CA -0.332 55.979 56.287 0.039 0.000 0.931 82 K CB 0.222 32.685 32.500 -0.063 0.000 1.296 82 K HN 0.228 nan 8.250 nan 0.000 0.446 83 F N 2.627 122.475 119.950 -0.170 0.000 2.480 83 F HA 0.065 4.591 4.527 -0.001 0.000 0.319 83 F C 0.641 176.245 175.800 -0.327 0.000 1.230 83 F CA -0.191 57.532 58.000 -0.463 0.000 1.285 83 F CB 0.691 39.474 39.000 -0.362 0.000 1.208 83 F HN 0.386 nan 8.300 nan 0.000 0.579 84 N N 2.990 120.872 118.700 -1.364 0.000 2.480 84 N HA 0.084 4.823 4.740 -0.001 0.000 0.289 84 N C -0.167 174.590 175.510 -1.254 0.000 1.073 84 N CA -0.313 52.150 53.050 -0.979 0.000 0.885 84 N CB 1.677 39.814 38.487 -0.583 0.000 1.421 84 N HN 0.727 nan 8.380 nan 0.000 0.503 85 E N 2.341 122.053 120.200 -0.814 0.000 2.216 85 E HA -0.021 4.328 4.350 -0.001 0.000 0.192 85 E C 0.428 176.939 176.600 -0.148 0.000 0.988 85 E CA 1.294 57.411 56.400 -0.471 0.000 0.834 85 E CB 0.306 29.850 29.700 -0.261 0.000 0.772 85 E HN 0.550 nan 8.360 nan 0.000 0.479 86 D N 0.054 120.366 120.400 -0.147 0.000 2.084 86 D HA -0.141 4.499 4.640 -0.001 0.000 0.194 86 D C 1.778 178.108 176.300 0.049 0.000 0.990 86 D CA 1.667 55.646 54.000 -0.035 0.000 0.826 86 D CB -0.531 40.252 40.800 -0.029 0.000 0.971 86 D HN 0.289 nan 8.370 nan 0.000 0.453 87 A N 0.464 123.332 122.820 0.078 0.000 1.883 87 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 87 A C 2.187 179.956 177.584 0.308 0.000 1.186 87 A CA 1.233 53.425 52.037 0.258 0.000 0.624 87 A CB -1.151 17.959 19.000 0.184 0.000 0.822 87 A HN 0.246 nan 8.150 nan 0.000 0.444 88 F N 0.020 120.036 119.950 0.110 0.000 2.043 88 F HA -0.262 4.265 4.527 -0.001 0.000 0.297 88 F C 2.421 178.315 175.800 0.158 0.000 1.121 88 F CA 2.376 60.501 58.000 0.209 0.000 1.199 88 F CB -0.148 38.977 39.000 0.207 0.000 0.968 88 F HN 0.109 nan 8.300 nan 0.000 0.478 89 M N 0.154 119.962 119.600 0.346 0.000 2.213 89 M HA -0.191 4.288 4.480 -0.001 0.000 0.263 89 M C 2.167 178.461 176.300 -0.010 0.000 1.062 89 M CA 1.521 56.928 55.300 0.179 0.000 1.105 89 M CB -1.143 31.544 32.600 0.144 0.000 1.385 89 M HN 0.209 nan 8.290 nan 0.000 0.417 90 K N -0.497 119.839 120.400 -0.106 0.000 2.025 90 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 90 K C 1.893 178.254 176.600 -0.399 0.000 1.049 90 K CA 1.468 57.518 56.287 -0.395 0.000 0.933 90 K CB -0.092 31.980 32.500 -0.713 0.000 0.714 90 K HN 0.114 nan 8.250 nan 0.000 0.438 91 Y N 0.724 120.946 120.300 -0.131 0.000 2.200 91 Y HA -0.120 4.429 4.550 -0.001 0.000 0.290 91 Y C 2.475 178.322 175.900 -0.088 0.000 1.137 91 Y CA 1.122 59.188 58.100 -0.057 0.000 1.163 91 Y CB -0.219 38.289 38.460 0.079 0.000 0.988 91 Y HN 0.033 nan 8.280 nan 0.000 0.518 92 R N 1.172 121.679 120.500 0.011 0.000 2.091 92 R HA -0.208 4.131 4.340 -0.001 0.000 0.238 92 R C 2.036 178.335 176.300 -0.001 0.000 1.136 92 R CA 1.856 57.933 56.100 -0.038 0.000 0.959 92 R CB -0.521 29.726 30.300 -0.088 0.000 0.856 92 R HN 0.516 nan 8.270 nan 0.000 0.437 93 E N -0.087 120.090 120.200 -0.038 0.000 2.051 93 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 93 E C 2.204 178.791 176.600 -0.021 0.000 0.991 93 E CA 1.294 57.674 56.400 -0.032 0.000 0.799 93 E CB -0.135 29.523 29.700 -0.070 0.000 0.748 93 E HN 0.328 nan 8.360 nan 0.000 0.449 94 I N 1.043 121.555 120.570 -0.097 0.000 2.194 94 I HA -0.327 3.842 4.170 -0.001 0.000 0.246 94 I C 2.364 178.486 176.117 0.008 0.000 1.093 94 I CA 1.105 62.362 61.300 -0.072 0.000 1.355 94 I CB -0.246 37.647 38.000 -0.179 0.000 1.046 94 I HN 0.223 nan 8.210 nan 0.000 0.413 95 I N 0.290 120.902 120.570 0.069 0.000 2.226 95 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 95 I C 2.100 178.271 176.117 0.091 0.000 1.100 95 I CA 1.272 62.651 61.300 0.130 0.000 1.374 95 I CB -0.507 37.583 38.000 0.151 0.000 1.057 95 I HN 0.242 nan 8.210 nan 0.000 0.413 96 D N 0.726 121.162 120.400 0.060 0.000 2.097 96 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 96 D C 2.161 178.487 176.300 0.043 0.000 0.989 96 D CA 1.166 55.195 54.000 0.049 0.000 0.827 96 D CB -0.269 40.552 40.800 0.036 0.000 0.966 96 D HN 0.084 nan 8.370 nan 0.000 0.456 97 L N 0.728 121.972 121.223 0.036 0.000 1.978 97 L HA -0.214 4.126 4.340 -0.001 0.000 0.218 97 L C 2.411 179.298 176.870 0.028 0.000 1.075 97 L CA 1.273 56.126 54.840 0.023 0.000 0.767 97 L CB -1.092 40.980 42.059 0.021 0.000 0.890 97 L HN 0.075 nan 8.230 nan 0.000 0.434 98 L N -1.182 120.068 121.223 0.046 0.000 2.021 98 L HA -0.267 4.072 4.340 -0.001 0.000 0.215 98 L C 2.516 179.433 176.870 0.077 0.000 1.074 98 L CA 1.741 56.626 54.840 0.074 0.000 0.760 98 L CB -1.344 40.800 42.059 0.142 0.000 0.889 98 L HN 0.235 nan 8.230 nan 0.000 0.433 99 L N -1.047 120.223 121.223 0.078 0.000 2.027 99 L HA -0.197 4.142 4.340 -0.001 0.000 0.206 99 L C 2.547 179.446 176.870 0.049 0.000 1.074 99 L CA 1.750 56.631 54.840 0.069 0.000 0.745 99 L CB -1.062 41.037 42.059 0.068 0.000 0.898 99 L HN 0.461 nan 8.230 nan 0.000 0.433 100 T N -2.591 111.985 114.554 0.037 0.000 2.929 100 T HA -0.132 4.218 4.350 -0.001 0.000 0.271 100 T C 1.707 176.419 174.700 0.020 0.000 1.085 100 T CA 0.665 62.780 62.100 0.025 0.000 1.125 100 T CB -0.191 68.687 68.868 0.017 0.000 0.874 100 T HN 0.203 nan 8.240 nan 0.000 0.494 101 R N 0.999 121.512 120.500 0.022 0.000 2.359 101 R HA 0.351 4.690 4.340 -0.001 0.000 0.231 101 R C 1.795 178.112 176.300 0.028 0.000 0.913 101 R CA 0.451 56.559 56.100 0.014 0.000 1.075 101 R CB -0.497 29.803 30.300 -0.001 0.000 1.087 101 R HN 0.603 nan 8.270 nan 0.000 0.515 102 G N 1.866 110.691 108.800 0.043 0.000 2.153 102 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.252 102 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.252 102 G C 0.128 175.074 174.900 0.077 0.000 0.994 102 G CA 0.068 45.201 45.100 0.055 0.000 0.698 102 G HN 0.338 nan 8.290 nan 0.000 0.521 103 I N 1.951 122.575 120.570 0.091 0.000 2.297 103 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 103 I C 0.701 176.915 176.117 0.163 0.000 1.033 103 I CA -0.492 60.887 61.300 0.133 0.000 1.253 103 I CB 1.242 39.325 38.000 0.139 0.000 1.396 103 I HN -0.030 nan 8.210 nan 0.000 0.476 104 T N 8.453 123.104 114.554 0.163 0.000 2.784 104 T HA 0.161 4.511 4.350 -0.001 0.000 0.291 104 T C -2.271 172.557 174.700 0.214 0.000 0.942 104 T CA -0.714 61.482 62.100 0.160 0.000 1.161 104 T CB 0.033 68.981 68.868 0.133 0.000 0.885 104 T HN 0.316 nan 8.240 nan 0.000 0.534 105 P HA 0.498 nan 4.420 nan 0.000 0.284 105 P C -0.932 176.390 177.300 0.036 0.000 1.258 105 P CA -0.827 62.404 63.100 0.218 0.000 0.824 105 P CB 0.857 32.746 31.700 0.314 0.000 1.038 106 L N 2.020 123.174 121.223 -0.115 0.000 2.457 106 L HA 0.421 4.761 4.340 -0.001 0.000 0.266 106 L C -1.329 175.254 176.870 -0.479 0.000 0.979 106 L CA -0.846 53.803 54.840 -0.318 0.000 0.857 106 L CB 1.309 43.061 42.059 -0.512 0.000 1.213 106 L HN 0.014 nan 8.230 nan 0.000 0.418 107 V N 2.883 122.509 119.914 -0.480 0.000 2.439 107 V HA 0.447 4.566 4.120 -0.001 0.000 0.282 107 V C 0.336 176.156 176.094 -0.456 0.000 1.039 107 V CA -0.361 61.532 62.300 -0.679 0.000 0.913 107 V CB 1.549 32.971 31.823 -0.669 0.000 0.983 107 V HN 0.742 nan 8.190 nan 0.000 0.460 108 T N 5.906 120.200 114.554 -0.434 0.000 2.767 108 T HA 0.358 4.708 4.350 -0.001 0.000 0.288 108 T C 0.766 175.336 174.700 -0.217 0.000 0.963 108 T CA -0.438 61.514 62.100 -0.246 0.000 1.019 108 T CB 1.504 70.296 68.868 -0.126 0.000 0.923 108 T HN 0.296 nan 8.240 nan 0.000 0.468 109 L N 1.645 122.755 121.223 -0.188 0.000 2.270 109 L HA 0.160 4.499 4.340 -0.001 0.000 0.210 109 L C 1.023 178.003 176.870 0.182 0.000 1.104 109 L CA 1.417 56.192 54.840 -0.108 0.000 0.804 109 L CB -0.664 41.215 42.059 -0.301 0.000 0.937 109 L HN 0.707 nan 8.230 nan 0.000 0.450 110 H N -1.449 117.616 119.070 -0.008 0.000 2.934 110 H HA 0.243 4.798 4.556 -0.001 0.000 0.340 110 H C -1.190 174.142 175.328 0.006 0.000 1.008 110 H CA -0.453 55.657 56.048 0.103 0.000 1.317 110 H CB 1.032 30.855 29.762 0.101 0.000 1.670 110 H HN 0.135 nan 8.280 nan 0.000 0.516 111 H N 6.401 125.207 119.070 -0.440 0.000 2.607 111 H HA 0.178 4.734 4.556 -0.001 0.000 0.248 111 H C -0.103 174.917 175.328 -0.513 0.000 1.355 111 H CA -0.268 55.485 56.048 -0.491 0.000 1.524 111 H CB -0.262 29.330 29.762 -0.284 0.000 1.563 111 H HN 0.616 nan 8.280 nan 0.000 0.509 112 F N -0.504 119.208 119.950 -0.397 0.000 2.640 112 F HA -0.361 4.165 4.527 -0.001 0.000 0.578 112 F C 1.190 176.924 175.800 -0.109 0.000 0.506 112 F CA 1.512 59.344 58.000 -0.280 0.000 0.780 112 F CB -2.086 36.519 39.000 -0.658 0.000 1.625 112 F HN 0.508 nan 8.300 nan 0.000 0.257 113 T N -0.403 114.146 114.554 -0.009 0.000 2.875 113 T HA 0.754 5.104 4.350 -0.001 0.000 0.284 113 T C 0.071 174.864 174.700 0.155 0.000 0.995 113 T CA 0.003 62.193 62.100 0.150 0.000 1.060 113 T CB 2.527 71.436 68.868 0.068 0.000 0.967 113 T HN 0.233 nan 8.240 nan 0.000 0.476 114 S N 2.560 118.405 115.700 0.241 0.000 2.632 114 S HA 0.638 5.107 4.470 -0.001 0.000 0.289 114 S C -2.914 171.582 174.600 -0.173 0.000 1.115 114 S CA -1.436 56.810 58.200 0.077 0.000 0.889 114 S CB 1.676 65.073 63.200 0.330 0.000 1.116 114 S HN 0.550 nan 8.310 nan 0.000 0.486 115 P HA 0.147 nan 4.420 nan 0.000 0.268 115 P C 0.870 177.902 177.300 -0.447 0.000 1.204 115 P CA -0.207 62.521 63.100 -0.620 0.000 0.768 115 P CB 0.424 31.340 31.700 -1.306 0.000 0.842 116 L N 4.247 125.382 121.223 -0.148 0.000 2.013 116 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 116 L C 2.051 178.856 176.870 -0.109 0.000 1.073 116 L CA 1.853 56.647 54.840 -0.077 0.000 0.753 116 L CB -0.605 41.453 42.059 -0.002 0.000 0.890 116 L HN 0.606 nan 8.230 nan 0.000 0.432 117 W N -0.843 120.433 121.300 -0.039 0.000 2.342 117 W HA -0.311 4.349 4.660 -0.001 0.000 0.297 117 W C 2.159 178.636 176.519 -0.070 0.000 1.213 117 W CA 0.601 57.910 57.345 -0.060 0.000 1.251 117 W CB -1.616 27.814 29.460 -0.051 0.000 1.136 117 W HN 0.162 nan 8.180 nan 0.000 0.526 118 F N 2.202 121.517 119.950 -1.058 0.000 2.102 118 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 118 F C 2.533 178.086 175.800 -0.413 0.000 1.105 118 F CA 2.076 59.486 58.000 -0.983 0.000 1.239 118 F CB -0.631 37.489 39.000 -1.466 0.000 0.991 118 F HN -0.319 nan 8.300 nan 0.000 0.474 119 M N 0.356 119.746 119.600 -0.351 0.000 2.175 119 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 119 M C 2.072 178.263 176.300 -0.182 0.000 1.063 119 M CA 1.470 56.624 55.300 -0.244 0.000 1.119 119 M CB -1.204 31.373 32.600 -0.038 0.000 1.377 119 M HN 0.142 nan 8.290 nan 0.000 0.415 120 K N 0.139 120.459 120.400 -0.133 0.000 2.209 120 K HA -0.117 4.203 4.320 -0.001 0.000 0.204 120 K C 1.586 178.147 176.600 -0.065 0.000 1.048 120 K CA 0.919 57.161 56.287 -0.074 0.000 0.940 120 K CB 0.015 32.494 32.500 -0.035 0.000 0.729 120 K HN 0.315 nan 8.250 nan 0.000 0.451 121 K N -0.577 119.756 120.400 -0.111 0.000 2.458 121 K HA 0.035 4.354 4.320 -0.001 0.000 0.194 121 K C 0.709 177.218 176.600 -0.152 0.000 1.024 121 K CA 0.604 56.840 56.287 -0.086 0.000 1.108 121 K CB 0.753 33.233 32.500 -0.033 0.000 0.846 121 K HN 0.366 nan 8.250 nan 0.000 0.518 122 G N 0.697 109.384 108.800 -0.188 0.000 2.176 122 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.232 122 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.232 122 G C 0.625 175.370 174.900 -0.257 0.000 0.986 122 G CA 0.135 45.147 45.100 -0.147 0.000 0.643 122 G HN 0.603 nan 8.290 nan 0.000 0.522 123 G N -0.208 108.201 108.800 -0.652 0.000 2.611 123 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.301 123 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.301 123 G C 0.699 175.196 174.900 -0.672 0.000 1.233 123 G CA 0.821 45.294 45.100 -1.045 0.000 0.993 123 G HN 1.027 nan 8.290 nan 0.000 0.553 124 F N 0.906 120.829 119.950 -0.046 0.000 2.811 124 F HA 0.373 4.899 4.527 -0.001 0.000 0.301 124 F C 2.430 178.157 175.800 -0.121 0.000 1.151 124 F CA 0.474 58.475 58.000 0.001 0.000 1.412 124 F CB 0.094 39.095 39.000 0.002 0.000 1.113 124 F HN 0.250 nan 8.300 nan 0.000 0.579 125 L N -0.233 120.986 121.223 -0.007 0.000 2.217 125 L HA 0.004 4.343 4.340 -0.001 0.000 0.211 125 L C 0.896 177.754 176.870 -0.020 0.000 1.107 125 L CA 0.929 55.730 54.840 -0.064 0.000 0.783 125 L CB 0.042 42.090 42.059 -0.017 0.000 0.919 125 L HN -0.019 nan 8.230 nan 0.000 0.442 126 R N 0.156 120.640 120.500 -0.027 0.000 2.275 126 R HA 0.031 4.370 4.340 -0.001 0.000 0.326 126 R C 1.085 177.399 176.300 0.024 0.000 0.973 126 R CA -0.094 56.005 56.100 -0.003 0.000 0.854 126 R CB 0.947 31.233 30.300 -0.024 0.000 1.156 126 R HN 0.084 nan 8.270 nan 0.000 0.487 127 E N 2.280 122.508 120.200 0.046 0.000 2.219 127 E HA -0.277 4.072 4.350 -0.001 0.000 0.198 127 E C 0.321 176.964 176.600 0.072 0.000 0.998 127 E CA 1.734 58.173 56.400 0.065 0.000 0.818 127 E CB 0.415 30.151 29.700 0.059 0.000 0.741 127 E HN 0.605 nan 8.360 nan 0.000 0.477 128 E N 0.633 120.867 120.200 0.057 0.000 2.153 128 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 128 E C 1.530 178.164 176.600 0.058 0.000 0.988 128 E CA 0.913 57.342 56.400 0.048 0.000 0.811 128 E CB -0.173 29.553 29.700 0.042 0.000 0.746 128 E HN 0.302 nan 8.360 nan 0.000 0.466 129 N N 0.278 119.041 118.700 0.105 0.000 2.520 129 N HA -0.095 4.644 4.740 -0.001 0.000 0.185 129 N C 1.004 176.720 175.510 0.344 0.000 1.068 129 N CA 0.364 53.565 53.050 0.253 0.000 0.911 129 N CB -0.027 38.531 38.487 0.119 0.000 0.961 129 N HN 0.116 nan 8.380 nan 0.000 0.446 130 L N 1.788 123.150 121.223 0.231 0.000 2.353 130 L HA -0.123 4.216 4.340 -0.001 0.000 0.220 130 L C 2.188 179.208 176.870 0.250 0.000 1.133 130 L CA 1.313 56.326 54.840 0.288 0.000 0.798 130 L CB -0.603 41.581 42.059 0.208 0.000 0.922 130 L HN 0.324 nan 8.230 nan 0.000 0.445 131 K N -2.297 118.153 120.400 0.083 0.000 2.155 131 K HA -0.149 4.170 4.320 -0.001 0.000 0.203 131 K C 1.771 178.381 176.600 0.017 0.000 1.052 131 K CA 1.073 57.351 56.287 -0.015 0.000 0.948 131 K CB -0.440 31.976 32.500 -0.140 0.000 0.728 131 K HN 0.315 nan 8.250 nan 0.000 0.448 132 H N 0.319 119.568 119.070 0.299 0.000 2.357 132 H HA -0.119 4.436 4.556 -0.001 0.000 0.301 132 H C 1.814 177.283 175.328 0.236 0.000 1.082 132 H CA 1.380 57.638 56.048 0.351 0.000 1.342 132 H CB -0.496 29.634 29.762 0.614 0.000 1.389 132 H HN 0.470 nan 8.280 nan 0.000 0.511 133 W N 2.497 123.875 121.300 0.130 0.000 2.338 133 W HA -0.174 4.485 4.660 -0.001 0.000 0.304 133 W C 1.935 178.350 176.519 -0.173 0.000 1.212 133 W CA 1.394 58.630 57.345 -0.183 0.000 1.264 133 W CB -0.024 29.443 29.460 0.012 0.000 1.142 133 W HN 0.148 nan 8.180 nan 0.000 0.512 134 E N 1.150 121.324 120.200 -0.043 0.000 2.070 134 E HA -0.253 4.096 4.350 -0.001 0.000 0.197 134 E C 2.041 178.499 176.600 -0.236 0.000 1.004 134 E CA 1.817 58.115 56.400 -0.170 0.000 0.805 134 E CB -0.368 29.322 29.700 -0.017 0.000 0.744 134 E HN 0.360 nan 8.360 nan 0.000 0.451 135 K N -0.600 119.715 120.400 -0.140 0.000 2.057 135 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 135 K C 2.300 178.793 176.600 -0.178 0.000 1.049 135 K CA 1.423 57.631 56.287 -0.133 0.000 0.931 135 K CB -0.437 32.002 32.500 -0.102 0.000 0.714 135 K HN 0.286 nan 8.250 nan 0.000 0.440 136 Y N 1.481 121.488 120.300 -0.488 0.000 2.128 136 Y HA -0.295 4.254 4.550 -0.001 0.000 0.284 136 Y C 2.004 177.577 175.900 -0.545 0.000 1.154 136 Y CA 1.031 58.788 58.100 -0.571 0.000 1.149 136 Y CB 0.061 37.737 38.460 -1.306 0.000 0.976 136 Y HN -0.082 nan 8.280 nan 0.000 0.505 137 I N 1.283 121.279 120.570 -0.957 0.000 2.163 137 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 137 I C 2.231 178.034 176.117 -0.524 0.000 1.085 137 I CA 1.677 62.411 61.300 -0.942 0.000 1.347 137 I CB -1.466 35.999 38.000 -0.891 0.000 1.044 137 I HN 0.448 nan 8.210 nan 0.000 0.408 138 E N 0.626 120.621 120.200 -0.342 0.000 2.085 138 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 138 E C 2.131 178.645 176.600 -0.142 0.000 0.994 138 E CA 1.303 57.586 56.400 -0.196 0.000 0.801 138 E CB -0.129 29.489 29.700 -0.136 0.000 0.743 138 E HN 0.254 nan 8.360 nan 0.000 0.453 139 K N 0.829 121.164 120.400 -0.109 0.000 2.103 139 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 139 K C 1.847 178.463 176.600 0.026 0.000 1.052 139 K CA 0.418 56.684 56.287 -0.035 0.000 0.945 139 K CB -0.220 32.302 32.500 0.036 0.000 0.722 139 K HN -0.054 nan 8.250 nan 0.000 0.443 140 V N 0.301 120.120 119.914 -0.159 0.000 3.041 140 V HA -0.017 4.102 4.120 -0.001 0.000 0.260 140 V C 1.710 177.661 176.094 -0.238 0.000 1.105 140 V CA 1.355 63.512 62.300 -0.238 0.000 1.125 140 V CB -0.211 31.261 31.823 -0.585 0.000 0.730 140 V HN 0.399 nan 8.190 nan 0.000 0.479 141 A N -0.590 122.116 122.820 -0.190 0.000 2.066 141 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 141 A C 2.021 179.665 177.584 0.100 0.000 1.157 141 A CA 1.501 53.501 52.037 -0.062 0.000 0.670 141 A CB -0.210 18.776 19.000 -0.023 0.000 0.804 141 A HN 0.662 nan 8.150 nan 0.000 0.453 142 E N -0.797 119.461 120.200 0.097 0.000 2.086 142 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 142 E C 1.853 178.576 176.600 0.205 0.000 0.975 142 E CA 0.760 57.273 56.400 0.189 0.000 0.813 142 E CB -0.209 29.637 29.700 0.242 0.000 0.768 142 E HN 0.468 nan 8.360 nan 0.000 0.457 143 L N 0.772 122.051 121.223 0.093 0.000 2.127 143 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 143 L C 1.443 178.233 176.870 -0.132 0.000 1.089 143 L CA 1.532 56.191 54.840 -0.302 0.000 0.757 143 L CB 0.012 41.780 42.059 -0.486 0.000 0.899 143 L HN 0.070 nan 8.230 nan 0.000 0.434 144 L N 0.087 121.286 121.223 -0.040 0.000 2.653 144 L HA 0.116 4.456 4.340 -0.001 0.000 0.231 144 L C 2.043 179.092 176.870 0.298 0.000 1.153 144 L CA 0.599 55.466 54.840 0.045 0.000 0.933 144 L CB -0.933 41.002 42.059 -0.208 0.000 1.175 144 L HN 0.469 nan 8.230 nan 0.000 0.473 145 E N -0.912 119.422 120.200 0.223 0.000 2.253 145 E HA -0.256 4.093 4.350 -0.001 0.000 0.202 145 E C 1.318 177.965 176.600 0.078 0.000 1.014 145 E CA 1.294 57.781 56.400 0.144 0.000 0.823 145 E CB -0.105 29.642 29.700 0.078 0.000 0.736 145 E HN 0.139 nan 8.360 nan 0.000 0.478 146 K N 0.559 121.022 120.400 0.105 0.000 2.323 146 K HA 0.189 4.509 4.320 -0.001 0.000 0.197 146 K C 0.363 177.025 176.600 0.104 0.000 1.043 146 K CA 0.071 56.402 56.287 0.074 0.000 0.997 146 K CB 0.377 32.917 32.500 0.068 0.000 0.807 146 K HN 0.046 nan 8.250 nan 0.000 0.497 147 V N 1.945 121.967 119.914 0.181 0.000 2.924 147 V HA 0.003 4.123 4.120 -0.001 0.000 0.305 147 V C 1.221 177.472 176.094 0.261 0.000 1.073 147 V CA 0.322 62.738 62.300 0.193 0.000 1.098 147 V CB 1.226 33.137 31.823 0.146 0.000 1.000 147 V HN 0.031 nan 8.190 nan 0.000 0.484 148 K N 2.031 122.537 120.400 0.177 0.000 2.329 148 K HA 0.404 4.723 4.320 -0.001 0.000 0.198 148 K C -0.004 176.720 176.600 0.206 0.000 1.085 148 K CA 0.584 56.974 56.287 0.172 0.000 0.961 148 K CB 0.151 32.700 32.500 0.081 0.000 0.971 148 K HN 0.519 nan 8.250 nan 0.000 0.502 149 L N 1.773 123.049 121.223 0.089 0.000 2.262 149 L HA 0.416 4.755 4.340 -0.001 0.000 0.288 149 L C -0.909 175.969 176.870 0.012 0.000 1.035 149 L CA -0.867 53.987 54.840 0.024 0.000 0.820 149 L CB 1.471 43.377 42.059 -0.254 0.000 1.204 149 L HN -0.276 nan 8.230 nan 0.000 0.424 150 V N 2.172 122.171 119.914 0.142 0.000 2.735 150 V HA 0.802 4.921 4.120 -0.001 0.000 0.310 150 V C -0.100 176.032 176.094 0.062 0.000 1.061 150 V CA -0.620 61.656 62.300 -0.040 0.000 0.913 150 V CB 1.899 33.547 31.823 -0.291 0.000 1.005 150 V HN 0.791 nan 8.190 nan 0.000 0.428 151 A N 1.984 124.776 122.820 -0.047 0.000 2.343 151 A HA 0.675 4.994 4.320 -0.001 0.000 0.316 151 A C 0.822 178.314 177.584 -0.153 0.000 1.104 151 A CA 0.184 52.171 52.037 -0.085 0.000 0.768 151 A CB 1.615 20.611 19.000 -0.007 0.000 1.213 151 A HN 1.015 nan 8.150 nan 0.000 0.456 152 T N 0.554 115.032 114.554 -0.127 0.000 2.612 152 T HA 0.116 4.465 4.350 -0.001 0.000 0.259 152 T C 0.327 174.745 174.700 -0.470 0.000 1.065 152 T CA 1.152 63.113 62.100 -0.232 0.000 1.167 152 T CB -0.468 68.388 68.868 -0.019 0.000 0.863 152 T HN 0.332 nan 8.240 nan 0.000 0.407 153 F N 1.959 121.908 119.950 -0.002 0.000 2.480 153 F HA 0.462 4.988 4.527 -0.001 0.000 0.329 153 F C 0.379 176.074 175.800 -0.174 0.000 1.091 153 F CA -1.645 56.300 58.000 -0.091 0.000 0.972 153 F CB 1.288 40.160 39.000 -0.213 0.000 1.150 153 F HN 0.224 nan 8.300 nan 0.000 0.467 154 N N 2.673 121.304 118.700 -0.114 0.000 2.426 154 N HA 0.080 4.819 4.740 -0.001 0.000 0.257 154 N C -0.801 174.495 175.510 -0.357 0.000 1.002 154 N CA 0.005 52.839 53.050 -0.361 0.000 0.942 154 N CB 0.519 38.500 38.487 -0.843 0.000 1.112 154 N HN 0.794 nan 8.380 nan 0.000 0.499 155 E N 1.845 121.916 120.200 -0.216 0.000 2.273 155 E HA -0.158 4.191 4.350 -0.001 0.000 0.177 155 E C -1.742 174.796 176.600 -0.103 0.000 1.511 155 E CA -0.189 56.133 56.400 -0.130 0.000 0.675 155 E CB -0.386 29.327 29.700 0.022 0.000 1.094 155 E HN 0.653 nan 8.360 nan 0.000 0.348 156 P HA -0.210 nan 4.420 nan 0.000 0.215 156 P C 1.367 178.342 177.300 -0.541 0.000 1.153 156 P CA 1.208 64.020 63.100 -0.478 0.000 0.853 156 P CB 0.041 31.262 31.700 -0.797 0.000 0.788 157 M N -0.824 118.282 119.600 -0.823 0.000 2.229 157 M HA -0.065 4.414 4.480 -0.001 0.000 0.264 157 M C 2.149 178.180 176.300 -0.448 0.000 1.063 157 M CA 1.095 55.908 55.300 -0.811 0.000 1.114 157 M CB -1.293 30.500 32.600 -1.346 0.000 1.387 157 M HN -0.160 nan 8.290 nan 0.000 0.420 158 V N -0.865 118.912 119.914 -0.229 0.000 2.548 158 V HA -0.258 3.862 4.120 -0.001 0.000 0.249 158 V C 2.175 178.135 176.094 -0.224 0.000 1.055 158 V CA 1.335 63.570 62.300 -0.109 0.000 1.065 158 V CB -0.983 30.843 31.823 0.005 0.000 0.681 158 V HN 0.344 nan 8.190 nan 0.000 0.462 159 Y N 0.626 120.832 120.300 -0.156 0.000 2.181 159 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 159 Y C 2.352 178.204 175.900 -0.080 0.000 1.146 159 Y CA 1.771 59.832 58.100 -0.066 0.000 1.164 159 Y CB -0.303 38.232 38.460 0.125 0.000 0.982 159 Y HN 0.042 nan 8.280 nan 0.000 0.515 160 V N 0.866 120.668 119.914 -0.187 0.000 2.358 160 V HA -0.345 3.774 4.120 -0.001 0.000 0.246 160 V C 2.532 178.497 176.094 -0.216 0.000 1.047 160 V CA 2.178 64.349 62.300 -0.215 0.000 1.035 160 V CB -0.637 31.000 31.823 -0.309 0.000 0.658 160 V HN 0.610 nan 8.190 nan 0.000 0.452 161 M N -1.020 118.426 119.600 -0.256 0.000 2.086 161 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 161 M C 2.235 178.336 176.300 -0.331 0.000 1.067 161 M CA 2.023 57.179 55.300 -0.239 0.000 1.116 161 M CB -0.138 32.377 32.600 -0.142 0.000 1.348 161 M HN 0.191 nan 8.290 nan 0.000 0.407 162 M N -0.107 119.194 119.600 -0.498 0.000 2.099 162 M HA -0.025 4.455 4.480 -0.001 0.000 0.262 162 M C 2.225 178.242 176.300 -0.471 0.000 1.067 162 M CA 1.841 56.746 55.300 -0.659 0.000 1.124 162 M CB -1.794 29.977 32.600 -1.382 0.000 1.353 162 M HN 0.508 nan 8.290 nan 0.000 0.410 163 G N -2.833 105.666 108.800 -0.502 0.000 2.986 163 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.213 163 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.213 163 G C 0.775 175.140 174.900 -0.892 0.000 1.156 163 G CA 0.056 44.735 45.100 -0.701 0.000 0.763 163 G HN 0.408 nan 8.290 nan 0.000 0.547 164 Y N -1.911 118.192 120.300 -0.329 0.000 2.476 164 Y HA 0.378 4.928 4.550 -0.001 0.000 0.261 164 Y C 1.666 177.431 175.900 -0.225 0.000 1.077 164 Y CA -0.373 57.574 58.100 -0.256 0.000 1.240 164 Y CB 0.761 39.062 38.460 -0.264 0.000 1.317 164 Y HN 0.136 nan 8.280 nan 0.000 0.540 165 L N -1.757 119.393 121.223 -0.123 0.000 2.624 165 L HA 0.270 4.609 4.340 -0.001 0.000 0.222 165 L C 1.598 178.381 176.870 -0.145 0.000 1.046 165 L CA 1.528 56.289 54.840 -0.131 0.000 0.872 165 L CB -0.128 41.851 42.059 -0.133 0.000 1.190 165 L HN -0.027 nan 8.230 nan 0.000 0.487 166 T N -0.682 113.770 114.554 -0.170 0.000 3.015 166 T HA 0.331 4.680 4.350 -0.001 0.000 0.250 166 T C 1.137 175.784 174.700 -0.089 0.000 1.057 166 T CA 0.665 62.676 62.100 -0.148 0.000 1.066 166 T CB 0.151 68.895 68.868 -0.206 0.000 0.959 166 T HN 0.474 nan 8.240 nan 0.000 0.488 167 A N -0.272 122.472 122.820 -0.126 0.000 2.979 167 A HA -0.256 4.063 4.320 -0.001 0.000 0.260 167 A C 1.009 178.633 177.584 0.066 0.000 1.282 167 A CA 1.581 53.584 52.037 -0.057 0.000 0.971 167 A CB -2.547 16.452 19.000 -0.002 0.000 1.124 167 A HN 0.645 nan 8.150 nan 0.000 0.826 168 Y N -1.369 118.838 120.300 -0.156 0.000 2.337 168 Y HA 0.239 4.789 4.550 -0.001 0.000 0.293 168 Y C 0.994 176.924 175.900 0.050 0.000 1.123 168 Y CA 1.878 59.941 58.100 -0.060 0.000 1.201 168 Y CB 0.090 38.402 38.460 -0.246 0.000 1.011 168 Y HN 0.521 nan 8.280 nan 0.000 0.545 169 W N -0.184 120.819 121.300 -0.494 0.000 2.850 169 W HA 0.415 5.075 4.660 -0.001 0.000 0.349 169 W C -2.336 173.165 176.519 -1.696 0.000 1.133 169 W CA -3.223 53.556 57.345 -0.942 0.000 1.117 169 W CB -0.463 28.688 29.460 -0.515 0.000 1.442 169 W HN -0.233 nan 8.180 nan 0.000 0.575 170 P HA 0.020 nan 4.420 nan 0.000 0.266 170 P C -1.570 175.168 177.300 -0.936 0.000 1.195 170 P CA -0.269 61.848 63.100 -1.640 0.000 0.768 170 P CB 0.430 31.379 31.700 -1.252 0.000 0.838 171 P HA 0.073 nan 4.420 nan 0.000 0.255 171 P C -0.547 176.522 177.300 -0.385 0.000 1.301 171 P CA -0.099 62.670 63.100 -0.551 0.000 0.817 171 P CB -0.388 31.130 31.700 -0.302 0.000 1.259 172 F N -1.662 118.012 119.950 -0.461 0.000 2.803 172 F HA -0.189 4.337 4.527 -0.001 0.000 0.323 172 F C 0.327 175.968 175.800 -0.265 0.000 1.033 172 F CA 0.199 58.002 58.000 -0.328 0.000 1.066 172 F CB -2.381 36.456 39.000 -0.272 0.000 1.283 172 F HN 0.016 nan 8.300 nan 0.000 0.816 173 I N 0.577 120.998 120.570 -0.249 0.000 2.646 173 I HA 0.491 4.660 4.170 -0.001 0.000 0.299 173 I C 0.447 176.483 176.117 -0.136 0.000 1.036 173 I CA -0.873 60.329 61.300 -0.163 0.000 1.074 173 I CB 2.241 40.133 38.000 -0.181 0.000 1.258 173 I HN 0.146 nan 8.210 nan 0.000 0.430 174 R N 3.099 123.545 120.500 -0.090 0.000 2.724 174 R HA 0.354 4.694 4.340 -0.001 0.000 0.284 174 R C -0.971 175.252 176.300 -0.129 0.000 1.481 174 R CA -0.135 55.900 56.100 -0.109 0.000 1.652 174 R CB 1.174 31.415 30.300 -0.098 0.000 1.175 174 R HN 0.554 nan 8.270 nan 0.000 0.613 175 S N 1.378 117.003 115.700 -0.125 0.000 2.750 175 S HA 0.335 4.804 4.470 -0.001 0.000 0.276 175 S C -2.280 172.185 174.600 -0.224 0.000 1.165 175 S CA -1.483 56.600 58.200 -0.195 0.000 1.047 175 S CB 1.507 64.662 63.200 -0.075 0.000 1.056 175 S HN 0.134 nan 8.310 nan 0.000 0.481 176 P HA -0.022 nan 4.420 nan 0.000 0.215 176 P C 0.978 178.312 177.300 0.058 0.000 1.153 176 P CA 1.202 64.211 63.100 -0.152 0.000 0.853 176 P CB -0.022 31.542 31.700 -0.226 0.000 0.788 177 F N 0.137 120.178 119.950 0.150 0.000 2.095 177 F HA -0.171 4.355 4.527 -0.001 0.000 0.298 177 F C 2.210 178.120 175.800 0.183 0.000 1.104 177 F CA 0.923 59.043 58.000 0.201 0.000 1.232 177 F CB -0.835 38.301 39.000 0.227 0.000 0.987 177 F HN -0.154 nan 8.300 nan 0.000 0.475 178 K N 0.675 121.208 120.400 0.222 0.000 2.062 178 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 178 K C 2.396 178.944 176.600 -0.087 0.000 1.051 178 K CA 0.985 57.331 56.287 0.099 0.000 0.941 178 K CB -0.486 32.087 32.500 0.121 0.000 0.719 178 K HN 0.208 nan 8.250 nan 0.000 0.440 179 A N 1.147 123.898 122.820 -0.115 0.000 1.917 179 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 179 A C 1.969 179.331 177.584 -0.369 0.000 1.182 179 A CA 1.408 53.266 52.037 -0.299 0.000 0.633 179 A CB -0.810 17.990 19.000 -0.333 0.000 0.819 179 A HN 0.230 nan 8.150 nan 0.000 0.448 180 F N -0.429 119.518 119.950 -0.006 0.000 2.259 180 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 180 F C 2.323 178.012 175.800 -0.184 0.000 1.088 180 F CA 1.549 59.570 58.000 0.034 0.000 1.358 180 F CB 0.044 39.153 39.000 0.181 0.000 1.040 180 F HN 0.165 nan 8.300 nan 0.000 0.505 181 K N 0.443 120.836 120.400 -0.012 0.000 2.097 181 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 181 K C 1.948 178.371 176.600 -0.295 0.000 1.050 181 K CA 1.074 57.236 56.287 -0.208 0.000 0.938 181 K CB -0.141 32.382 32.500 0.039 0.000 0.718 181 K HN 0.076 nan 8.250 nan 0.000 0.442 182 V N 1.390 121.101 119.914 -0.338 0.000 2.343 182 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 182 V C 2.435 178.298 176.094 -0.385 0.000 1.051 182 V CA 1.975 64.031 62.300 -0.407 0.000 1.036 182 V CB -0.701 30.682 31.823 -0.733 0.000 0.654 182 V HN 0.473 nan 8.190 nan 0.000 0.451 183 A N 0.121 122.719 122.820 -0.369 0.000 1.883 183 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 183 A C 2.439 179.715 177.584 -0.514 0.000 1.186 183 A CA 2.337 54.145 52.037 -0.381 0.000 0.624 183 A CB -0.879 17.956 19.000 -0.275 0.000 0.822 183 A HN 0.595 nan 8.150 nan 0.000 0.444 184 A N 0.040 122.521 122.820 -0.565 0.000 1.933 184 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 184 A C 1.892 179.251 177.584 -0.374 0.000 1.175 184 A CA 1.785 53.496 52.037 -0.544 0.000 0.628 184 A CB -0.608 17.986 19.000 -0.676 0.000 0.814 184 A HN 0.556 nan 8.150 nan 0.000 0.444 185 N N -0.025 118.486 118.700 -0.315 0.000 2.309 185 N HA -0.026 4.713 4.740 -0.001 0.000 0.182 185 N C 1.582 176.900 175.510 -0.321 0.000 1.018 185 N CA 0.891 53.820 53.050 -0.201 0.000 0.876 185 N CB -0.354 38.094 38.487 -0.065 0.000 0.972 185 N HN 0.520 nan 8.380 nan 0.000 0.434 186 L N 0.353 121.257 121.223 -0.532 0.000 2.072 186 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 186 L C 2.121 178.668 176.870 -0.539 0.000 1.079 186 L CA 0.664 54.968 54.840 -0.892 0.000 0.752 186 L CB -0.358 41.121 42.059 -0.966 0.000 0.906 186 L HN 0.101 nan 8.230 nan 0.000 0.436 187 L N -0.269 120.692 121.223 -0.437 0.000 2.083 187 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 187 L C 2.607 179.350 176.870 -0.212 0.000 1.083 187 L CA 1.413 56.005 54.840 -0.413 0.000 0.752 187 L CB -0.387 41.321 42.059 -0.584 0.000 0.899 187 L HN 0.208 nan 8.230 nan 0.000 0.433 188 K N -0.105 120.185 120.400 -0.184 0.000 2.057 188 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 188 K C 2.277 178.872 176.600 -0.009 0.000 1.050 188 K CA 1.240 57.480 56.287 -0.077 0.000 0.935 188 K CB -0.297 32.175 32.500 -0.047 0.000 0.715 188 K HN 0.258 nan 8.250 nan 0.000 0.439 189 A N 1.214 123.995 122.820 -0.065 0.000 1.883 189 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 189 A C 2.017 179.756 177.584 0.259 0.000 1.186 189 A CA 2.047 54.050 52.037 -0.057 0.000 0.624 189 A CB -0.866 17.814 19.000 -0.533 0.000 0.822 189 A HN 0.446 nan 8.150 nan 0.000 0.444 190 H N -0.074 119.100 119.070 0.174 0.000 2.321 190 H HA 0.021 4.576 4.556 -0.001 0.000 0.300 190 H C 2.139 177.517 175.328 0.083 0.000 1.087 190 H CA 2.079 58.230 56.048 0.172 0.000 1.319 190 H CB -0.309 29.472 29.762 0.031 0.000 1.379 190 H HN 0.381 nan 8.280 nan 0.000 0.501 191 A N 0.620 123.421 122.820 -0.033 0.000 1.940 191 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 191 A C 2.572 180.146 177.584 -0.017 0.000 1.176 191 A CA 1.656 53.648 52.037 -0.075 0.000 0.631 191 A CB -0.830 18.136 19.000 -0.057 0.000 0.814 191 A HN 0.553 nan 8.150 nan 0.000 0.446 192 I N -0.505 120.102 120.570 0.062 0.000 2.252 192 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 192 I C 2.959 179.090 176.117 0.024 0.000 1.102 192 I CA 1.010 62.364 61.300 0.090 0.000 1.385 192 I CB -0.286 37.844 38.000 0.217 0.000 1.064 192 I HN 0.371 nan 8.210 nan 0.000 0.414 193 A N 0.017 122.860 122.820 0.038 0.000 1.873 193 A HA -0.278 4.041 4.320 -0.001 0.000 0.215 193 A C 2.280 179.762 177.584 -0.170 0.000 1.186 193 A CA 1.367 53.325 52.037 -0.132 0.000 0.616 193 A CB -1.088 17.837 19.000 -0.124 0.000 0.823 193 A HN 0.488 nan 8.150 nan 0.000 0.442 194 Y N 0.498 120.606 120.300 -0.319 0.000 2.165 194 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 194 Y C 2.400 178.238 175.900 -0.104 0.000 1.155 194 Y CA 2.421 60.364 58.100 -0.262 0.000 1.164 194 Y CB -0.167 38.058 38.460 -0.391 0.000 0.978 194 Y HN 0.501 nan 8.280 nan 0.000 0.513 195 E N -0.362 119.834 120.200 -0.008 0.000 2.051 195 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 195 E C 1.848 178.403 176.600 -0.075 0.000 0.991 195 E CA 1.496 57.886 56.400 -0.015 0.000 0.799 195 E CB -0.329 29.380 29.700 0.014 0.000 0.748 195 E HN 0.376 nan 8.360 nan 0.000 0.449 196 L N -0.106 121.057 121.223 -0.100 0.000 2.217 196 L HA -0.003 4.336 4.340 -0.001 0.000 0.211 196 L C 1.867 178.676 176.870 -0.102 0.000 1.107 196 L CA 1.376 56.150 54.840 -0.110 0.000 0.783 196 L CB -0.185 41.781 42.059 -0.155 0.000 0.919 196 L HN 0.266 nan 8.230 nan 0.000 0.442 197 L N -3.201 117.942 121.223 -0.133 0.000 2.609 197 L HA 0.051 4.391 4.340 -0.001 0.000 0.230 197 L C 2.280 179.145 176.870 -0.008 0.000 1.064 197 L CA 0.070 54.896 54.840 -0.022 0.000 0.873 197 L CB -0.417 41.558 42.059 -0.139 0.000 1.139 197 L HN 0.159 nan 8.230 nan 0.000 0.490 198 H N 1.059 119.906 119.070 -0.371 0.000 2.431 198 H HA -0.174 4.381 4.556 -0.001 0.000 0.297 198 H C 1.899 177.101 175.328 -0.209 0.000 1.115 198 H CA 1.553 57.321 56.048 -0.467 0.000 1.277 198 H CB -0.175 28.970 29.762 -1.028 0.000 1.372 198 H HN 0.257 nan 8.280 nan 0.000 0.516 199 G N 0.333 108.981 108.800 -0.253 0.000 2.701 199 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.215 199 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.215 199 G C 1.621 176.333 174.900 -0.314 0.000 1.297 199 G CA 0.841 45.781 45.100 -0.266 0.000 0.807 199 G HN 0.457 nan 8.290 nan 0.000 0.608 200 K N -0.771 119.447 120.400 -0.304 0.000 2.365 200 K HA 0.101 4.420 4.320 -0.001 0.000 0.199 200 K C -0.214 175.923 176.600 -0.771 0.000 1.045 200 K CA 0.176 56.124 56.287 -0.565 0.000 0.962 200 K CB -0.037 32.002 32.500 -0.769 0.000 0.759 200 K HN 0.296 nan 8.250 nan 0.000 0.469 201 F N -0.197 119.646 119.950 -0.177 0.000 2.654 201 F HA 0.388 4.914 4.527 -0.001 0.000 0.334 201 F C -0.394 175.355 175.800 -0.086 0.000 1.078 201 F CA -1.136 56.794 58.000 -0.116 0.000 0.986 201 F CB 1.156 40.093 39.000 -0.103 0.000 1.362 201 F HN -0.494 nan 8.300 nan 0.000 0.498 202 K N 1.357 121.927 120.400 0.282 0.000 2.281 202 K HA 0.578 4.898 4.320 -0.001 0.000 0.272 202 K C -1.508 175.308 176.600 0.359 0.000 1.048 202 K CA -0.415 56.066 56.287 0.323 0.000 0.898 202 K CB 1.460 34.172 32.500 0.353 0.000 1.128 202 K HN 0.307 nan 8.250 nan 0.000 0.460 203 V N 2.932 123.003 119.914 0.262 0.000 2.347 203 V HA 0.461 4.580 4.120 -0.001 0.000 0.280 203 V C 0.583 176.651 176.094 -0.042 0.000 1.021 203 V CA -0.678 61.685 62.300 0.105 0.000 0.847 203 V CB 1.207 33.057 31.823 0.046 0.000 0.990 203 V HN 0.922 nan 8.190 nan 0.000 0.444 204 G N 3.610 112.051 108.800 -0.599 0.000 3.075 204 G HA2 0.860 4.820 3.960 -0.001 0.000 0.253 204 G HA3 0.860 4.820 3.960 -0.001 0.000 0.253 204 G C -1.263 173.354 174.900 -0.472 0.000 1.353 204 G CA -0.661 43.775 45.100 -1.106 0.000 1.051 204 G HN 0.645 nan 8.290 nan 0.000 0.553 205 I N -1.298 119.027 120.570 -0.408 0.000 2.894 205 I HA 0.592 4.761 4.170 -0.001 0.000 0.302 205 I C -1.311 174.752 176.117 -0.091 0.000 1.188 205 I CA -0.987 60.208 61.300 -0.176 0.000 1.014 205 I CB 2.482 40.334 38.000 -0.247 0.000 1.242 205 I HN 0.276 nan 8.210 nan 0.000 0.430 206 V N 6.323 126.213 119.914 -0.040 0.000 2.357 206 V HA 0.464 4.583 4.120 -0.001 0.000 0.284 206 V C -0.264 175.806 176.094 -0.041 0.000 1.018 206 V CA -0.633 61.662 62.300 -0.008 0.000 0.841 206 V CB 1.380 33.180 31.823 -0.038 0.000 0.991 206 V HN 0.531 nan 8.190 nan 0.000 0.437 207 K N 3.424 123.825 120.400 0.002 0.000 2.244 207 K HA 0.392 4.711 4.320 -0.001 0.000 0.260 207 K C -0.417 176.194 176.600 0.019 0.000 0.951 207 K CA -0.699 55.564 56.287 -0.041 0.000 0.826 207 K CB 1.699 34.184 32.500 -0.025 0.000 1.108 207 K HN 0.726 nan 8.250 nan 0.000 0.433 208 N N 3.458 122.162 118.700 0.008 0.000 2.442 208 N HA 0.138 4.877 4.740 -0.001 0.000 0.265 208 N C -0.834 174.768 175.510 0.153 0.000 1.138 208 N CA -0.049 53.069 53.050 0.112 0.000 0.956 208 N CB 0.330 38.911 38.487 0.156 0.000 1.067 208 N HN 0.434 nan 8.380 nan 0.000 0.474 209 I N 5.679 126.358 120.570 0.182 0.000 2.621 209 I HA 0.289 4.458 4.170 -0.001 0.000 0.276 209 I C -2.021 174.239 176.117 0.238 0.000 1.118 209 I CA -1.945 59.469 61.300 0.190 0.000 1.159 209 I CB 1.122 39.259 38.000 0.228 0.000 1.357 209 I HN 0.435 nan 8.210 nan 0.000 0.513 210 P HA 0.135 nan 4.420 nan 0.000 0.272 210 P C -0.494 176.901 177.300 0.158 0.000 1.230 210 P CA -0.191 62.949 63.100 0.067 0.000 0.788 210 P CB 1.461 33.053 31.700 -0.179 0.000 0.949 211 I N 2.681 123.384 120.570 0.222 0.000 2.304 211 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 211 I C 0.742 176.902 176.117 0.072 0.000 1.018 211 I CA -0.596 60.834 61.300 0.217 0.000 1.260 211 I CB 0.026 38.239 38.000 0.355 0.000 1.390 211 I HN 0.241 nan 8.210 nan 0.000 0.475 212 I N 7.799 128.394 120.570 0.042 0.000 2.312 212 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 212 I C -0.290 175.812 176.117 -0.025 0.000 1.008 212 I CA -0.427 60.848 61.300 -0.041 0.000 1.226 212 I CB 1.015 38.965 38.000 -0.085 0.000 1.371 212 I HN 0.285 nan 8.210 nan 0.000 0.468 213 L N 8.282 129.473 121.223 -0.053 0.000 2.333 213 L HA 0.615 4.955 4.340 -0.001 0.000 0.269 213 L C -2.410 174.431 176.870 -0.048 0.000 1.010 213 L CA -2.073 52.741 54.840 -0.043 0.000 0.818 213 L CB 1.742 43.764 42.059 -0.062 0.000 1.306 213 L HN 0.317 nan 8.230 nan 0.000 0.430 214 P HA 0.080 nan 4.420 nan 0.000 0.275 214 P C -0.032 177.261 177.300 -0.012 0.000 1.227 214 P CA -0.353 62.737 63.100 -0.016 0.000 0.781 214 P CB 1.474 33.174 31.700 -0.000 0.000 0.906 215 A N 2.569 125.388 122.820 -0.001 0.000 2.172 215 A HA 0.085 4.404 4.320 -0.001 0.000 0.216 215 A C 0.992 178.584 177.584 0.013 0.000 1.154 215 A CA 1.363 53.402 52.037 0.004 0.000 0.701 215 A CB -0.633 18.377 19.000 0.016 0.000 0.789 215 A HN 0.760 nan 8.150 nan 0.000 0.465 216 S N -2.896 112.814 115.700 0.016 0.000 2.661 216 S HA 0.327 4.796 4.470 -0.001 0.000 0.268 216 S C -0.492 174.118 174.600 0.017 0.000 1.162 216 S CA -0.191 58.020 58.200 0.019 0.000 0.817 216 S CB 0.246 63.462 63.200 0.027 0.000 1.141 216 S HN 0.013 nan 8.310 nan 0.000 0.477 217 D N 0.699 121.108 120.400 0.016 0.000 2.323 217 D HA 0.102 4.741 4.640 -0.001 0.000 0.209 217 D C 0.031 176.340 176.300 0.014 0.000 0.973 217 D CA 0.574 54.582 54.000 0.014 0.000 0.874 217 D CB 0.021 40.828 40.800 0.013 0.000 0.930 217 D HN 0.430 nan 8.370 nan 0.000 0.521 218 K N 1.367 121.778 120.400 0.017 0.000 2.511 218 K HA -0.074 4.245 4.320 -0.001 0.000 0.280 218 K C 1.007 177.614 176.600 0.011 0.000 1.008 218 K CA 0.095 56.390 56.287 0.014 0.000 1.050 218 K CB 0.901 33.413 32.500 0.021 0.000 0.889 218 K HN -0.098 nan 8.250 nan 0.000 0.484 219 E N 2.925 123.126 120.200 0.001 0.000 2.209 219 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 219 E C 1.948 178.542 176.600 -0.010 0.000 0.993 219 E CA 1.371 57.769 56.400 -0.004 0.000 0.819 219 E CB 0.040 29.734 29.700 -0.010 0.000 0.745 219 E HN 0.521 nan 8.360 nan 0.000 0.477 220 R N 0.325 120.811 120.500 -0.024 0.000 2.091 220 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 220 R C 1.127 177.445 176.300 0.029 0.000 1.136 220 R CA 2.010 58.074 56.100 -0.061 0.000 0.959 220 R CB -0.153 30.093 30.300 -0.089 0.000 0.856 220 R HN 0.128 nan 8.270 nan 0.000 0.437 221 D N -0.164 120.268 120.400 0.054 0.000 2.213 221 D HA -0.029 4.610 4.640 -0.001 0.000 0.205 221 D C 1.999 178.325 176.300 0.044 0.000 0.961 221 D CA 0.743 54.788 54.000 0.077 0.000 0.853 221 D CB 0.002 40.840 40.800 0.063 0.000 0.967 221 D HN 0.326 nan 8.370 nan 0.000 0.496 222 R N 0.686 121.202 120.500 0.027 0.000 2.075 222 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 222 R C 2.167 178.479 176.300 0.019 0.000 1.126 222 R CA 0.689 56.798 56.100 0.016 0.000 0.963 222 R CB 0.032 30.340 30.300 0.012 0.000 0.858 222 R HN -0.084 nan 8.270 nan 0.000 0.435 223 K N 0.965 121.381 120.400 0.027 0.000 2.097 223 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 223 K C 1.971 178.607 176.600 0.060 0.000 1.049 223 K CA 1.561 57.869 56.287 0.036 0.000 0.933 223 K CB -0.240 32.275 32.500 0.025 0.000 0.717 223 K HN 0.173 nan 8.250 nan 0.000 0.442 224 A N 0.799 123.673 122.820 0.089 0.000 1.902 224 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 224 A C 2.335 179.873 177.584 -0.076 0.000 1.181 224 A CA 2.100 54.205 52.037 0.112 0.000 0.623 224 A CB -0.578 18.543 19.000 0.202 0.000 0.818 224 A HN 0.343 nan 8.150 nan 0.000 0.443 225 A N -0.293 122.486 122.820 -0.069 0.000 1.969 225 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 225 A C 1.885 179.410 177.584 -0.098 0.000 1.169 225 A CA 1.529 53.490 52.037 -0.126 0.000 0.635 225 A CB -0.437 18.524 19.000 -0.066 0.000 0.810 225 A HN 0.639 nan 8.150 nan 0.000 0.445 226 E N -0.310 119.871 120.200 -0.031 0.000 2.072 226 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 226 E C 2.067 178.663 176.600 -0.005 0.000 0.985 226 E CA 1.362 57.770 56.400 0.012 0.000 0.801 226 E CB -0.128 29.592 29.700 0.033 0.000 0.750 226 E HN 0.681 nan 8.360 nan 0.000 0.452 227 K N 0.983 121.372 120.400 -0.018 0.000 2.026 227 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 227 K C 2.176 178.717 176.600 -0.099 0.000 1.048 227 K CA 1.294 57.586 56.287 0.008 0.000 0.929 227 K CB -0.141 32.442 32.500 0.138 0.000 0.713 227 K HN 0.083 nan 8.250 nan 0.000 0.439 228 A N 1.173 123.772 122.820 -0.369 0.000 1.902 228 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 228 A C 1.868 179.297 177.584 -0.258 0.000 1.181 228 A CA 2.116 53.779 52.037 -0.623 0.000 0.623 228 A CB -0.786 17.528 19.000 -1.144 0.000 0.818 228 A HN 0.574 nan 8.150 nan 0.000 0.443 229 D N -0.344 119.954 120.400 -0.170 0.000 2.117 229 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 229 D C 1.759 177.982 176.300 -0.128 0.000 0.987 229 D CA 1.653 55.613 54.000 -0.068 0.000 0.829 229 D CB -0.404 40.458 40.800 0.104 0.000 0.961 229 D HN 0.641 nan 8.370 nan 0.000 0.460 230 N N -0.892 117.760 118.700 -0.079 0.000 2.188 230 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 230 N C 1.601 176.827 175.510 -0.472 0.000 1.018 230 N CA 0.341 53.255 53.050 -0.226 0.000 0.858 230 N CB 0.050 38.332 38.487 -0.342 0.000 0.989 230 N HN 0.091 nan 8.380 nan 0.000 0.426 231 L N -0.464 120.577 121.223 -0.303 0.000 2.093 231 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 231 L C 1.658 178.513 176.870 -0.025 0.000 1.085 231 L CA 1.377 56.137 54.840 -0.134 0.000 0.755 231 L CB -0.188 41.878 42.059 0.012 0.000 0.904 231 L HN 0.160 nan 8.230 nan 0.000 0.435 232 F N -1.334 118.491 119.950 -0.207 0.000 2.530 232 F HA 0.050 4.576 4.527 -0.001 0.000 0.292 232 F C 1.872 177.487 175.800 -0.310 0.000 1.109 232 F CA 0.859 58.725 58.000 -0.222 0.000 1.450 232 F CB 0.173 39.032 39.000 -0.235 0.000 1.114 232 F HN 0.111 nan 8.300 nan 0.000 0.560 233 N N -1.612 116.846 118.700 -0.403 0.000 2.804 233 N HA 0.004 4.743 4.740 -0.001 0.000 0.233 233 N C 1.300 176.408 175.510 -0.670 0.000 1.020 233 N CA 0.595 53.156 53.050 -0.814 0.000 1.164 233 N CB -0.357 37.169 38.487 -1.601 0.000 1.571 233 N HN 0.140 nan 8.380 nan 0.000 0.551 234 W N 1.040 122.448 121.300 0.181 0.000 2.436 234 W HA 0.040 4.699 4.660 -0.001 0.000 0.284 234 W C 1.866 178.607 176.519 0.371 0.000 1.225 234 W CA 0.354 57.868 57.345 0.282 0.000 1.271 234 W CB -0.440 29.152 29.460 0.220 0.000 1.114 234 W HN 0.274 nan 8.180 nan 0.000 0.559 235 H N -1.209 118.023 119.070 0.271 0.000 2.389 235 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 235 H C 1.957 177.474 175.328 0.315 0.000 1.081 235 H CA 1.368 57.559 56.048 0.239 0.000 1.345 235 H CB -0.333 29.492 29.762 0.104 0.000 1.393 235 H HN 0.136 nan 8.280 nan 0.000 0.520 236 F N 1.291 121.425 119.950 0.306 0.000 2.113 236 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 236 F C 2.042 177.828 175.800 -0.024 0.000 1.103 236 F CA 1.057 59.125 58.000 0.114 0.000 1.248 236 F CB -0.276 38.654 39.000 -0.116 0.000 0.999 236 F HN -0.033 nan 8.300 nan 0.000 0.475 237 L N -0.148 121.173 121.223 0.165 0.000 2.109 237 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 237 L C 2.056 178.939 176.870 0.021 0.000 1.086 237 L CA 1.087 55.919 54.840 -0.012 0.000 0.760 237 L CB -0.758 41.356 42.059 0.092 0.000 0.910 237 L HN 0.058 nan 8.230 nan 0.000 0.437 238 D N 0.399 120.982 120.400 0.305 0.000 2.123 238 D HA -0.189 4.450 4.640 -0.001 0.000 0.196 238 D C 2.245 178.656 176.300 0.186 0.000 0.992 238 D CA 1.529 55.776 54.000 0.411 0.000 0.833 238 D CB -0.065 40.961 40.800 0.378 0.000 0.954 238 D HN 0.296 nan 8.370 nan 0.000 0.455 239 A N 0.576 123.400 122.820 0.008 0.000 1.978 239 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 239 A C 2.348 179.748 177.584 -0.306 0.000 1.170 239 A CA 0.875 52.842 52.037 -0.118 0.000 0.636 239 A CB -0.747 18.167 19.000 -0.144 0.000 0.810 239 A HN 0.257 nan 8.150 nan 0.000 0.448 240 I N -1.871 118.375 120.570 -0.539 0.000 2.264 240 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 240 I C 2.429 178.032 176.117 -0.858 0.000 1.111 240 I CA 1.220 62.002 61.300 -0.864 0.000 1.382 240 I CB -0.255 36.901 38.000 -1.407 0.000 1.060 240 I HN 0.567 nan 8.210 nan 0.000 0.418 241 W N 0.154 121.358 121.300 -0.159 0.000 2.588 241 W HA 0.021 4.680 4.660 -0.001 0.000 0.277 241 W C 2.921 179.407 176.519 -0.056 0.000 1.221 241 W CA 1.107 58.396 57.345 -0.093 0.000 1.355 241 W CB -0.727 28.713 29.460 -0.033 0.000 1.083 241 W HN 0.217 nan 8.180 nan 0.000 0.581 242 S N -0.309 115.471 115.700 0.133 0.000 2.446 242 S HA 0.186 4.655 4.470 -0.001 0.000 0.225 242 S C 1.843 176.451 174.600 0.013 0.000 1.016 242 S CA 1.258 59.506 58.200 0.081 0.000 0.943 242 S CB -0.126 63.126 63.200 0.086 0.000 0.786 242 S HN 0.340 nan 8.310 nan 0.000 0.508 243 G N 1.398 110.176 108.800 -0.037 0.000 2.205 243 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.261 243 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.261 243 G C -0.083 174.812 174.900 -0.009 0.000 0.980 243 G CA 0.408 45.481 45.100 -0.046 0.000 0.632 243 G HN 0.677 nan 8.290 nan 0.000 0.533 244 K N -0.384 120.021 120.400 0.010 0.000 2.221 244 K HA 0.647 4.966 4.320 -0.001 0.000 0.258 244 K C -1.518 175.130 176.600 0.079 0.000 0.944 244 K CA -0.936 55.370 56.287 0.032 0.000 0.823 244 K CB 2.597 35.094 32.500 -0.005 0.000 1.113 244 K HN 0.290 nan 8.250 nan 0.000 0.431 245 Y N 2.449 122.737 120.300 -0.019 0.000 2.322 245 Y HA 0.157 4.706 4.550 -0.001 0.000 0.324 245 Y C -0.600 175.342 175.900 0.069 0.000 1.027 245 Y CA -1.004 57.090 58.100 -0.010 0.000 1.179 245 Y CB 1.161 39.603 38.460 -0.030 0.000 1.136 245 Y HN 0.587 nan 8.280 nan 0.000 0.449 246 R N 4.190 124.411 120.500 -0.465 0.000 2.347 246 R HA 0.482 4.821 4.340 -0.001 0.000 0.304 246 R C -0.234 175.699 176.300 -0.612 0.000 1.072 246 R CA 0.653 56.508 56.100 -0.408 0.000 0.980 246 R CB 0.511 30.587 30.300 -0.374 0.000 0.986 246 R HN 0.917 nan 8.270 nan 0.000 0.448 247 G N 1.690 110.310 108.800 -0.300 0.000 2.782 247 G HA2 0.297 4.256 3.960 -0.001 0.000 0.201 247 G HA3 0.297 4.256 3.960 -0.001 0.000 0.201 247 G C 0.656 175.248 174.900 -0.513 0.000 1.374 247 G CA -0.269 44.603 45.100 -0.380 0.000 1.039 247 G HN 0.346 nan 8.290 nan 0.000 0.576 248 V N -0.760 118.998 119.914 -0.260 0.000 2.346 248 V HA 0.023 4.143 4.120 -0.001 0.000 0.244 248 V C 2.139 178.005 176.094 -0.380 0.000 1.037 248 V CA 1.578 63.692 62.300 -0.310 0.000 1.029 248 V CB -0.645 30.966 31.823 -0.352 0.000 0.663 248 V HN 0.477 nan 8.190 nan 0.000 0.454 249 F N -0.725 119.229 119.950 0.008 0.000 2.592 249 F HA 0.335 4.861 4.527 -0.001 0.000 0.280 249 F C 1.260 176.982 175.800 -0.129 0.000 1.083 249 F CA -0.357 57.602 58.000 -0.067 0.000 1.365 249 F CB -0.061 38.868 39.000 -0.117 0.000 1.100 249 F HN -0.035 nan 8.300 nan 0.000 0.633 250 K N 0.111 120.489 120.400 -0.037 0.000 2.210 250 K HA 0.590 4.910 4.320 -0.001 0.000 0.236 250 K C -0.596 175.819 176.600 -0.309 0.000 1.016 250 K CA -0.489 55.649 56.287 -0.248 0.000 0.913 250 K CB 1.127 33.301 32.500 -0.543 0.000 1.141 250 K HN -0.245 nan 8.250 nan 0.000 0.462 251 T N 1.886 116.254 114.554 -0.310 0.000 2.892 251 T HA 0.306 4.656 4.350 -0.001 0.000 0.311 251 T C -1.039 173.562 174.700 -0.165 0.000 1.033 251 T CA -0.568 61.424 62.100 -0.179 0.000 0.991 251 T CB -0.129 68.670 68.868 -0.114 0.000 0.981 251 T HN 0.245 nan 8.240 nan 0.000 0.457 252 Y N 2.061 122.379 120.300 0.029 0.000 2.359 252 Y HA 0.455 5.005 4.550 -0.001 0.000 0.330 252 Y C 0.998 176.915 175.900 0.029 0.000 1.143 252 Y CA -0.739 57.393 58.100 0.053 0.000 1.318 252 Y CB 0.570 39.096 38.460 0.110 0.000 1.234 252 Y HN 0.285 nan 8.280 nan 0.000 0.522 253 R N 3.828 124.408 120.500 0.132 0.000 2.229 253 R HA 0.507 4.846 4.340 -0.001 0.000 0.332 253 R C -0.946 175.389 176.300 0.058 0.000 0.989 253 R CA -0.379 55.761 56.100 0.067 0.000 0.842 253 R CB 0.688 31.006 30.300 0.029 0.000 1.119 253 R HN 0.764 nan 8.270 nan 0.000 0.456 254 I N 2.716 123.300 120.570 0.022 0.000 2.785 254 I HA 0.675 4.844 4.170 -0.001 0.000 0.302 254 I C -2.419 173.676 176.117 -0.037 0.000 1.069 254 I CA -2.854 58.437 61.300 -0.015 0.000 1.045 254 I CB 2.674 40.637 38.000 -0.062 0.000 1.236 254 I HN 0.444 nan 8.210 nan 0.000 0.429 255 P HA 0.160 nan 4.420 nan 0.000 0.271 255 P C -1.481 175.768 177.300 -0.085 0.000 1.216 255 P CA -0.133 62.941 63.100 -0.045 0.000 0.776 255 P CB 0.432 32.114 31.700 -0.031 0.000 0.881 256 Q N 1.134 120.886 119.800 -0.081 0.000 2.332 256 Q HA 0.305 4.644 4.340 -0.001 0.000 0.263 256 Q C 0.480 176.377 176.000 -0.172 0.000 0.979 256 Q CA 0.026 55.753 55.803 -0.128 0.000 0.885 256 Q CB 0.446 29.144 28.738 -0.068 0.000 1.218 256 Q HN 0.557 nan 8.270 nan 0.000 0.405 257 S N 1.208 116.721 115.700 -0.312 0.000 4.163 257 S HA 0.608 5.078 4.470 -0.001 0.000 0.246 257 S C -0.690 173.514 174.600 -0.659 0.000 1.069 257 S CA -0.517 57.449 58.200 -0.389 0.000 1.544 257 S CB 1.312 64.306 63.200 -0.343 0.000 1.166 257 S HN 0.654 nan 8.310 nan 0.000 0.747 258 D N -1.164 118.624 120.400 -1.019 0.000 2.779 258 D HA 0.676 5.315 4.640 -0.001 0.000 0.331 258 D C -2.058 173.673 176.300 -0.949 0.000 1.331 258 D CA 0.008 53.404 54.000 -1.007 0.000 0.866 258 D CB 1.697 42.038 40.800 -0.766 0.000 1.409 258 D HN 0.983 nan 8.370 nan 0.000 0.486 259 A N 0.616 123.207 122.820 -0.382 0.000 2.465 259 A HA 0.456 4.775 4.320 -0.001 0.000 0.292 259 A C -0.371 177.312 177.584 0.164 0.000 1.041 259 A CA -0.489 51.504 52.037 -0.074 0.000 0.718 259 A CB 1.224 20.141 19.000 -0.138 0.000 1.266 259 A HN 0.396 nan 8.150 nan 0.000 0.403 260 D N 0.874 121.429 120.400 0.259 0.000 2.317 260 D HA 0.157 4.796 4.640 -0.001 0.000 0.211 260 D C 0.115 176.664 176.300 0.415 0.000 0.966 260 D CA 1.819 56.041 54.000 0.370 0.000 0.876 260 D CB -0.081 41.010 40.800 0.485 0.000 0.927 260 D HN 0.587 nan 8.370 nan 0.000 0.519 261 F N -1.448 118.675 119.950 0.289 0.000 2.693 261 F HA 0.518 5.044 4.527 -0.001 0.000 0.309 261 F C -1.640 174.315 175.800 0.259 0.000 1.129 261 F CA -1.421 56.759 58.000 0.299 0.000 0.948 261 F CB 0.978 40.223 39.000 0.408 0.000 1.315 261 F HN -0.388 nan 8.300 nan 0.000 0.447 262 I N 2.138 122.987 120.570 0.466 0.000 2.382 262 I HA 0.541 4.710 4.170 -0.001 0.000 0.286 262 I C 0.260 176.658 176.117 0.469 0.000 1.002 262 I CA -0.933 60.562 61.300 0.326 0.000 1.135 262 I CB 1.765 39.942 38.000 0.295 0.000 1.288 262 I HN 0.972 nan 8.210 nan 0.000 0.448 263 G N 5.893 114.936 108.800 0.405 0.000 2.339 263 G HA2 0.494 4.454 3.960 -0.001 0.000 0.287 263 G HA3 0.494 4.454 3.960 -0.001 0.000 0.287 263 G C -0.537 174.507 174.900 0.240 0.000 1.163 263 G CA -0.234 45.082 45.100 0.360 0.000 0.872 263 G HN 0.347 nan 8.290 nan 0.000 0.464 264 V N 3.522 123.583 119.914 0.245 0.000 2.370 264 V HA 0.255 4.375 4.120 -0.001 0.000 0.283 264 V C -0.516 175.683 176.094 0.175 0.000 1.023 264 V CA -1.129 61.299 62.300 0.213 0.000 0.857 264 V CB 1.390 33.354 31.823 0.234 0.000 0.985 264 V HN 0.633 nan 8.190 nan 0.000 0.443 265 N N 3.879 122.666 118.700 0.145 0.000 2.457 265 N HA 0.411 5.151 4.740 -0.001 0.000 0.250 265 N C -1.174 174.414 175.510 0.130 0.000 0.982 265 N CA -0.286 52.819 53.050 0.092 0.000 0.941 265 N CB 1.172 39.719 38.487 0.100 0.000 1.120 265 N HN 0.733 nan 8.380 nan 0.000 0.505 266 Y N 2.453 122.679 120.300 -0.123 0.000 2.391 266 Y HA 0.372 4.922 4.550 -0.001 0.000 0.341 266 Y C -0.774 174.963 175.900 -0.272 0.000 0.965 266 Y CA -0.546 57.513 58.100 -0.068 0.000 1.067 266 Y CB 0.771 39.255 38.460 0.039 0.000 1.199 266 Y HN 0.525 nan 8.280 nan 0.000 0.450 267 Y N 2.090 121.850 120.300 -0.900 0.000 2.784 267 Y HA 0.330 4.879 4.550 -0.001 0.000 0.267 267 Y C 0.991 176.483 175.900 -0.679 0.000 1.117 267 Y CA 0.761 58.512 58.100 -0.581 0.000 1.231 267 Y CB 1.008 39.280 38.460 -0.314 0.000 1.441 267 Y HN 0.637 nan 8.280 nan 0.000 0.469 268 T N -1.014 113.178 114.554 -0.602 0.000 2.653 268 T HA 0.764 5.113 4.350 -0.001 0.000 0.306 268 T C -1.900 172.761 174.700 -0.065 0.000 1.426 268 T CA -0.104 61.877 62.100 -0.199 0.000 1.008 268 T CB 0.743 69.513 68.868 -0.163 0.000 1.692 268 T HN 0.140 nan 8.240 nan 0.000 0.483 269 A N 0.818 123.645 122.820 0.011 0.000 2.380 269 A HA 0.860 5.180 4.320 -0.001 0.000 0.315 269 A C -0.582 176.930 177.584 -0.121 0.000 1.101 269 A CA -0.484 51.546 52.037 -0.012 0.000 0.771 269 A CB 1.729 20.711 19.000 -0.030 0.000 1.287 269 A HN 0.710 nan 8.150 nan 0.000 0.436 270 S N 0.151 115.772 115.700 -0.133 0.000 2.536 270 S HA 0.514 4.983 4.470 -0.001 0.000 0.298 270 S C -0.800 173.727 174.600 -0.123 0.000 1.083 270 S CA -0.523 57.584 58.200 -0.155 0.000 0.995 270 S CB 1.527 64.595 63.200 -0.220 0.000 1.058 270 S HN 0.701 nan 8.310 nan 0.000 0.488 271 E N 1.129 121.268 120.200 -0.102 0.000 2.179 271 E HA 0.588 4.937 4.350 -0.001 0.000 0.275 271 E C -1.292 175.262 176.600 -0.076 0.000 0.945 271 E CA -0.620 55.733 56.400 -0.078 0.000 0.792 271 E CB 1.716 31.386 29.700 -0.051 0.000 1.125 271 E HN 0.241 nan 8.360 nan 0.000 0.397 272 V N 3.549 123.419 119.914 -0.073 0.000 2.604 272 V HA 0.495 4.614 4.120 -0.001 0.000 0.305 272 V C -0.259 175.838 176.094 0.004 0.000 1.043 272 V CA -0.725 61.535 62.300 -0.066 0.000 0.888 272 V CB 1.732 33.442 31.823 -0.189 0.000 0.995 272 V HN 0.663 nan 8.190 nan 0.000 0.429 273 R N 2.996 123.533 120.500 0.061 0.000 2.807 273 R HA 0.546 4.886 4.340 -0.001 0.000 0.276 273 R C -0.643 175.758 176.300 0.168 0.000 0.979 273 R CA -0.789 55.371 56.100 0.101 0.000 0.928 273 R CB 1.650 31.995 30.300 0.076 0.000 1.191 273 R HN 0.831 nan 8.270 nan 0.000 0.471 274 H N 1.537 120.681 119.070 0.122 0.000 2.732 274 H HA 0.248 4.803 4.556 -0.001 0.000 0.351 274 H C -1.058 174.351 175.328 0.135 0.000 1.090 274 H CA 0.649 56.795 56.048 0.162 0.000 1.431 274 H CB 1.186 31.028 29.762 0.133 0.000 1.447 274 H HN 0.753 nan 8.280 nan 0.000 0.582 275 T N 4.539 118.675 114.554 -0.697 0.000 2.865 275 T HA 0.075 4.424 4.350 -0.001 0.000 0.294 275 T C 1.178 175.625 174.700 -0.421 0.000 1.119 275 T CA -0.783 61.046 62.100 -0.452 0.000 1.007 275 T CB 0.920 69.490 68.868 -0.498 0.000 1.225 275 T HN 0.827 nan 8.240 nan 0.000 0.515 276 W N 0.176 121.451 121.300 -0.042 0.000 2.658 276 W HA 0.166 4.826 4.660 -0.001 0.000 0.263 276 W C 0.124 176.694 176.519 0.084 0.000 1.274 276 W CA -0.107 57.324 57.345 0.144 0.000 1.343 276 W CB -0.501 29.025 29.460 0.110 0.000 1.106 276 W HN 0.406 nan 8.180 nan 0.000 0.615 277 N N 4.515 122.637 118.700 -0.963 0.000 2.399 277 N HA 0.041 4.781 4.740 -0.001 0.000 0.259 277 N C -1.229 173.654 175.510 -1.044 0.000 1.160 277 N CA -1.787 50.616 53.050 -1.079 0.000 0.946 277 N CB 1.058 38.658 38.487 -1.477 0.000 1.156 277 N HN -0.084 nan 8.380 nan 0.000 0.489 278 P HA -0.124 nan 4.420 nan 0.000 0.222 278 P C 1.449 178.147 177.300 -1.003 0.000 1.147 278 P CA 0.815 63.033 63.100 -1.470 0.000 0.790 278 P CB 0.495 31.718 31.700 -0.795 0.000 0.780 279 L N -0.390 120.367 121.223 -0.778 0.000 2.141 279 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 279 L C 2.007 178.313 176.870 -0.940 0.000 1.094 279 L CA 1.414 55.812 54.840 -0.736 0.000 0.763 279 L CB -0.599 41.164 42.059 -0.492 0.000 0.908 279 L HN -0.059 nan 8.230 nan 0.000 0.437 280 K N -0.161 119.725 120.400 -0.858 0.000 2.520 280 K HA 0.119 4.438 4.320 -0.001 0.000 0.205 280 K C -0.324 175.764 176.600 -0.853 0.000 1.035 280 K CA -0.217 55.621 56.287 -0.749 0.000 1.188 280 K CB 0.061 32.212 32.500 -0.583 0.000 0.894 280 K HN 0.030 nan 8.250 nan 0.000 0.497 281 F N 0.159 119.676 119.950 -0.721 0.000 3.100 281 F HA -0.302 4.225 4.527 -0.001 0.000 0.283 281 F C -0.301 175.177 175.800 -0.537 0.000 0.900 281 F CA 0.403 58.029 58.000 -0.624 0.000 1.010 281 F CB -2.557 36.120 39.000 -0.538 0.000 1.029 281 F HN 0.213 nan 8.300 nan 0.000 0.637 282 F N -2.616 117.068 119.950 -0.443 0.000 3.043 282 F HA -0.228 4.298 4.527 -0.001 0.000 0.290 282 F C 0.276 175.914 175.800 -0.270 0.000 0.844 282 F CA 0.866 58.659 58.000 -0.345 0.000 1.184 282 F CB -2.296 36.656 39.000 -0.081 0.000 1.246 282 F HN 0.163 nan 8.300 nan 0.000 0.536 283 F N -2.011 117.901 119.950 -0.064 0.000 2.703 283 F HA 0.749 5.276 4.527 -0.001 0.000 0.308 283 F C -0.945 174.794 175.800 -0.102 0.000 1.126 283 F CA -1.971 55.990 58.000 -0.066 0.000 0.959 283 F CB 1.122 40.141 39.000 0.031 0.000 1.297 283 F HN -0.120 nan 8.300 nan 0.000 0.441 284 E N 1.733 122.049 120.200 0.193 0.000 2.199 284 E HA 0.663 5.012 4.350 -0.001 0.000 0.269 284 E C -1.405 175.252 176.600 0.095 0.000 0.899 284 E CA -1.232 55.218 56.400 0.084 0.000 0.772 284 E CB 3.072 32.764 29.700 -0.014 0.000 1.155 284 E HN 0.519 nan 8.360 nan 0.000 0.408 285 V N 3.932 123.877 119.914 0.052 0.000 2.547 285 V HA 0.438 4.558 4.120 -0.001 0.000 0.299 285 V C -0.166 175.896 176.094 -0.053 0.000 1.040 285 V CA -0.668 61.619 62.300 -0.023 0.000 0.913 285 V CB 1.363 33.151 31.823 -0.059 0.000 0.992 285 V HN 0.603 nan 8.190 nan 0.000 0.449 286 K N 3.437 123.798 120.400 -0.065 0.000 2.512 286 K HA 0.580 4.899 4.320 -0.001 0.000 0.263 286 K C -1.563 174.994 176.600 -0.072 0.000 0.966 286 K CA -1.071 55.183 56.287 -0.054 0.000 0.851 286 K CB 1.797 34.281 32.500 -0.026 0.000 1.395 286 K HN 0.280 nan 8.250 nan 0.000 0.440 287 L N 1.598 122.791 121.223 -0.049 0.000 2.416 287 L HA 0.274 4.614 4.340 -0.001 0.000 0.272 287 L C 0.415 177.267 176.870 -0.030 0.000 1.161 287 L CA 0.092 54.901 54.840 -0.051 0.000 0.845 287 L CB 0.408 42.486 42.059 0.032 0.000 1.119 287 L HN 0.895 nan 8.230 nan 0.000 0.464 288 A N 2.802 125.590 122.820 -0.053 0.000 2.440 288 A HA 0.157 4.477 4.320 -0.001 0.000 0.251 288 A C 0.107 177.691 177.584 -0.001 0.000 1.089 288 A CA -0.348 51.661 52.037 -0.047 0.000 0.779 288 A CB -0.159 18.781 19.000 -0.100 0.000 1.022 288 A HN 0.679 nan 8.150 nan 0.000 0.492 289 D N 2.906 123.311 120.400 0.008 0.000 2.479 289 D HA 0.386 5.025 4.640 -0.001 0.000 0.218 289 D C 0.634 176.956 176.300 0.036 0.000 1.131 289 D CA -0.004 54.022 54.000 0.044 0.000 0.916 289 D CB 0.157 40.983 40.800 0.043 0.000 1.022 289 D HN 0.460 nan 8.370 nan 0.000 0.515 290 I N 0.641 121.244 120.570 0.056 0.000 3.132 290 I HA -0.035 4.135 4.170 -0.001 0.000 0.255 290 I C 1.124 177.318 176.117 0.129 0.000 1.118 290 I CA 0.049 61.380 61.300 0.053 0.000 1.463 290 I CB -0.187 37.806 38.000 -0.012 0.000 1.356 290 I HN 0.231 nan 8.210 nan 0.000 0.463 291 S N 1.187 117.006 115.700 0.198 0.000 2.586 291 S HA 0.188 4.657 4.470 -0.001 0.000 0.274 291 S C 0.803 175.518 174.600 0.192 0.000 1.281 291 S CA -0.629 57.713 58.200 0.237 0.000 1.035 291 S CB 1.508 64.926 63.200 0.363 0.000 0.962 291 S HN 0.136 nan 8.310 nan 0.000 0.512 292 E N 1.210 121.503 120.200 0.154 0.000 2.106 292 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 292 E C 0.754 177.428 176.600 0.124 0.000 0.984 292 E CA 0.791 57.257 56.400 0.110 0.000 0.806 292 E CB -0.099 29.644 29.700 0.070 0.000 0.750 292 E HN 0.670 nan 8.360 nan 0.000 0.458 293 R N 1.651 122.244 120.500 0.155 0.000 2.234 293 R HA 0.145 4.485 4.340 -0.001 0.000 0.324 293 R C -0.422 176.083 176.300 0.341 0.000 1.054 293 R CA -0.190 56.015 56.100 0.174 0.000 0.912 293 R CB 0.504 30.815 30.300 0.017 0.000 1.030 293 R HN -0.232 nan 8.270 nan 0.000 0.455 294 K N 1.234 121.799 120.400 0.274 0.000 2.106 294 K HA 0.291 4.610 4.320 -0.001 0.000 0.246 294 K C -0.023 176.759 176.600 0.304 0.000 0.987 294 K CA -0.363 56.094 56.287 0.285 0.000 0.904 294 K CB 1.591 34.204 32.500 0.188 0.000 1.071 294 K HN 0.417 nan 8.250 nan 0.000 0.453 295 T N 0.657 115.343 114.554 0.220 0.000 2.824 295 T HA 0.041 4.391 4.350 -0.001 0.000 0.277 295 T C 1.173 175.832 174.700 -0.069 0.000 0.975 295 T CA -0.275 61.864 62.100 0.065 0.000 0.966 295 T CB 0.713 69.576 68.868 -0.008 0.000 1.054 295 T HN 0.469 nan 8.240 nan 0.000 0.533 296 Q N 0.410 120.100 119.800 -0.184 0.000 2.181 296 Q HA -0.112 4.228 4.340 -0.001 0.000 0.205 296 Q C 1.781 177.646 176.000 -0.225 0.000 0.980 296 Q CA 1.177 56.873 55.803 -0.179 0.000 0.862 296 Q CB -0.086 28.521 28.738 -0.219 0.000 0.905 296 Q HN 0.587 nan 8.270 nan 0.000 0.429 297 M N -2.352 116.984 119.600 -0.440 0.000 2.530 297 M HA 0.307 4.786 4.480 -0.001 0.000 0.231 297 M C 0.635 176.768 176.300 -0.277 0.000 1.180 297 M CA 0.913 55.955 55.300 -0.430 0.000 0.985 297 M CB -0.118 32.047 32.600 -0.725 0.000 1.623 297 M HN 0.169 nan 8.290 nan 0.000 0.475 298 G N 0.993 109.711 108.800 -0.137 0.000 2.221 298 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.265 298 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.265 298 G C -0.712 174.331 174.900 0.238 0.000 1.041 298 G CA -0.078 45.057 45.100 0.059 0.000 0.807 298 G HN 0.619 nan 8.290 nan 0.000 0.502 299 W N 0.192 121.538 121.300 0.077 0.000 2.359 299 W HA 0.752 5.411 4.660 -0.001 0.000 0.344 299 W C 0.777 177.386 176.519 0.149 0.000 1.170 299 W CA -1.216 56.182 57.345 0.089 0.000 1.296 299 W CB 0.772 30.282 29.460 0.083 0.000 1.197 299 W HN 0.123 nan 8.180 nan 0.000 0.618 300 S N 0.265 116.203 115.700 0.398 0.000 2.652 300 S HA 0.512 4.981 4.470 -0.001 0.000 0.270 300 S C -0.497 174.362 174.600 0.432 0.000 1.243 300 S CA -0.664 57.748 58.200 0.352 0.000 0.999 300 S CB 1.315 64.658 63.200 0.239 0.000 0.973 300 S HN 0.142 nan 8.310 nan 0.000 0.544 301 V N 2.661 122.855 119.914 0.466 0.000 2.459 301 V HA 0.404 4.523 4.120 -0.001 0.000 0.295 301 V C -1.304 175.081 176.094 0.486 0.000 1.029 301 V CA -0.417 62.190 62.300 0.511 0.000 0.874 301 V CB 1.108 33.214 31.823 0.472 0.000 0.985 301 V HN 0.831 nan 8.190 nan 0.000 0.438 302 Y N 7.528 128.000 120.300 0.287 0.000 2.520 302 Y HA 0.426 4.976 4.550 -0.001 0.000 0.339 302 Y C -2.435 173.524 175.900 0.099 0.000 1.113 302 Y CA -2.278 55.935 58.100 0.188 0.000 1.255 302 Y CB 1.694 40.287 38.460 0.221 0.000 1.099 302 Y HN 0.485 nan 8.280 nan 0.000 0.628 303 P HA -0.232 nan 4.420 nan 0.000 0.217 303 P C 1.386 178.135 177.300 -0.918 0.000 1.151 303 P CA 1.863 64.511 63.100 -0.753 0.000 0.849 303 P CB 0.370 31.794 31.700 -0.460 0.000 0.787 304 K N -0.497 119.126 120.400 -1.295 0.000 2.283 304 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 304 K C 2.149 178.113 176.600 -1.060 0.000 1.048 304 K CA 1.264 56.574 56.287 -1.628 0.000 0.948 304 K CB -0.861 30.952 32.500 -1.144 0.000 0.742 304 K HN 0.085 nan 8.250 nan 0.000 0.458 305 G N 1.440 109.568 108.800 -1.121 0.000 2.442 305 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.219 305 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.219 305 G C 1.414 175.766 174.900 -0.913 0.000 1.141 305 G CA 0.746 45.490 45.100 -0.593 0.000 0.763 305 G HN 0.376 nan 8.290 nan 0.000 0.554 306 I N -1.026 118.919 120.570 -1.042 0.000 2.394 306 I HA -0.101 4.069 4.170 -0.001 0.000 0.251 306 I C 2.364 178.336 176.117 -0.243 0.000 1.136 306 I CA 1.005 61.884 61.300 -0.703 0.000 1.425 306 I CB -0.008 37.929 38.000 -0.104 0.000 1.079 306 I HN 0.320 nan 8.210 nan 0.000 0.425 307 Y N 1.026 121.141 120.300 -0.309 0.000 2.163 307 Y HA -0.249 4.301 4.550 -0.001 0.000 0.288 307 Y C 2.347 178.178 175.900 -0.115 0.000 1.136 307 Y CA 1.874 59.902 58.100 -0.120 0.000 1.147 307 Y CB -0.206 38.210 38.460 -0.073 0.000 0.987 307 Y HN 0.074 nan 8.280 nan 0.000 0.509 308 M N -0.175 119.372 119.600 -0.088 0.000 2.108 308 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 308 M C 2.478 178.727 176.300 -0.085 0.000 1.066 308 M CA 1.788 57.044 55.300 -0.074 0.000 1.107 308 M CB -0.576 32.035 32.600 0.017 0.000 1.356 308 M HN 0.431 nan 8.290 nan 0.000 0.406 309 A N 0.358 123.123 122.820 -0.091 0.000 1.877 309 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 309 A C 2.037 179.650 177.584 0.049 0.000 1.186 309 A CA 1.354 53.418 52.037 0.044 0.000 0.620 309 A CB -0.711 18.303 19.000 0.024 0.000 0.822 309 A HN 0.339 nan 8.150 nan 0.000 0.443 310 L N -0.260 120.937 121.223 -0.043 0.000 2.046 310 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 310 L C 2.359 179.156 176.870 -0.121 0.000 1.077 310 L CA 2.387 57.205 54.840 -0.037 0.000 0.747 310 L CB -1.119 40.903 42.059 -0.062 0.000 0.896 310 L HN 0.491 nan 8.230 nan 0.000 0.432 311 K N 0.248 120.490 120.400 -0.264 0.000 2.009 311 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 311 K C 2.066 178.535 176.600 -0.219 0.000 1.049 311 K CA 1.654 57.766 56.287 -0.293 0.000 0.929 311 K CB -0.123 32.151 32.500 -0.378 0.000 0.714 311 K HN 0.137 nan 8.250 nan 0.000 0.440 312 K N -0.365 119.920 120.400 -0.191 0.000 2.103 312 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 312 K C 2.021 178.391 176.600 -0.383 0.000 1.048 312 K CA 1.350 57.436 56.287 -0.335 0.000 0.930 312 K CB -0.210 32.139 32.500 -0.250 0.000 0.716 312 K HN 0.283 nan 8.250 nan 0.000 0.444 313 A N 1.159 123.952 122.820 -0.045 0.000 2.119 313 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 313 A C 2.002 179.620 177.584 0.058 0.000 1.152 313 A CA 1.395 53.533 52.037 0.168 0.000 0.708 313 A CB -0.364 18.832 19.000 0.326 0.000 0.805 313 A HN 0.354 nan 8.150 nan 0.000 0.460 314 S N 0.741 116.394 115.700 -0.078 0.000 2.555 314 S HA -0.157 4.312 4.470 -0.001 0.000 0.230 314 S C 1.819 176.294 174.600 -0.209 0.000 0.978 314 S CA 0.661 58.806 58.200 -0.092 0.000 0.934 314 S CB -0.573 62.562 63.200 -0.108 0.000 0.766 314 S HN 0.784 nan 8.310 nan 0.000 0.533 315 R N 0.256 120.522 120.500 -0.389 0.000 2.200 315 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 315 R C 1.066 176.991 176.300 -0.624 0.000 1.127 315 R CA 1.538 57.306 56.100 -0.553 0.000 0.989 315 R CB -0.991 28.849 30.300 -0.768 0.000 0.869 315 R HN 0.560 nan 8.270 nan 0.000 0.459 316 Y N 0.991 121.133 120.300 -0.264 0.000 2.529 316 Y HA 0.240 4.789 4.550 -0.001 0.000 0.290 316 Y C 1.543 177.199 175.900 -0.406 0.000 1.177 316 Y CA 0.286 58.102 58.100 -0.473 0.000 1.305 316 Y CB 0.274 38.377 38.460 -0.596 0.000 1.047 316 Y HN 0.376 nan 8.280 nan 0.000 0.522 317 G N 1.087 109.801 108.800 -0.144 0.000 2.283 317 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.280 317 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.280 317 G C -0.034 174.855 174.900 -0.018 0.000 1.029 317 G CA -0.105 44.940 45.100 -0.092 0.000 0.840 317 G HN 0.186 nan 8.290 nan 0.000 0.505 318 R N -0.298 120.230 120.500 0.046 0.000 2.740 318 R HA 0.494 4.834 4.340 -0.001 0.000 0.282 318 R C -2.477 173.919 176.300 0.160 0.000 0.969 318 R CA -2.170 54.011 56.100 0.135 0.000 0.918 318 R CB 1.454 31.882 30.300 0.213 0.000 1.175 318 R HN 0.104 nan 8.270 nan 0.000 0.464 319 P HA 0.087 nan 4.420 nan 0.000 0.266 319 P C -0.514 176.896 177.300 0.183 0.000 1.195 319 P CA 0.139 63.314 63.100 0.126 0.000 0.768 319 P CB 0.631 32.403 31.700 0.120 0.000 0.838 320 L N 2.975 124.223 121.223 0.042 0.000 2.333 320 L HA 0.537 4.876 4.340 -0.001 0.000 0.269 320 L C -0.250 176.586 176.870 -0.057 0.000 1.010 320 L CA -0.904 54.014 54.840 0.130 0.000 0.818 320 L CB 1.265 43.404 42.059 0.134 0.000 1.306 320 L HN 0.345 nan 8.230 nan 0.000 0.430 321 Y N 1.082 121.485 120.300 0.173 0.000 2.524 321 Y HA 0.477 5.027 4.550 -0.001 0.000 0.347 321 Y C -0.568 175.445 175.900 0.187 0.000 1.005 321 Y CA -0.639 57.542 58.100 0.135 0.000 1.025 321 Y CB 2.187 40.699 38.460 0.085 0.000 1.275 321 Y HN 0.282 nan 8.280 nan 0.000 0.460 322 I N 1.920 122.713 120.570 0.371 0.000 2.291 322 I HA 0.104 4.273 4.170 -0.001 0.000 0.292 322 I C 1.046 177.331 176.117 0.281 0.000 1.064 322 I CA 0.170 61.639 61.300 0.282 0.000 1.269 322 I CB 0.964 39.127 38.000 0.272 0.000 1.418 322 I HN 0.798 nan 8.210 nan 0.000 0.485 323 T N 1.642 116.318 114.554 0.203 0.000 3.088 323 T HA 0.250 4.600 4.350 -0.001 0.000 0.259 323 T C 0.492 175.243 174.700 0.085 0.000 1.122 323 T CA 0.230 62.378 62.100 0.080 0.000 1.095 323 T CB -0.096 68.757 68.868 -0.025 0.000 0.930 323 T HN 0.518 nan 8.240 nan 0.000 0.508 324 E N 0.518 120.752 120.200 0.057 0.000 2.388 324 E HA 0.519 4.868 4.350 -0.001 0.000 0.289 324 E C -1.712 174.757 176.600 -0.218 0.000 0.944 324 E CA -0.804 55.609 56.400 0.022 0.000 0.792 324 E CB 1.749 31.497 29.700 0.080 0.000 1.239 324 E HN 0.197 nan 8.360 nan 0.000 0.412 325 N N 1.106 119.646 118.700 -0.268 0.000 2.718 325 N HA 0.546 5.285 4.740 -0.001 0.000 0.260 325 N C -1.506 173.927 175.510 -0.128 0.000 1.089 325 N CA -0.187 52.672 53.050 -0.318 0.000 1.021 325 N CB 1.909 40.373 38.487 -0.037 0.000 1.618 325 N HN 0.636 nan 8.380 nan 0.000 0.554 326 G N 1.351 110.177 108.800 0.044 0.000 2.550 326 G HA2 0.610 4.569 3.960 -0.001 0.000 0.293 326 G HA3 0.610 4.569 3.960 -0.001 0.000 0.293 326 G C -1.875 172.980 174.900 -0.074 0.000 1.402 326 G CA -0.570 44.513 45.100 -0.029 0.000 0.784 326 G HN 0.642 nan 8.290 nan 0.000 0.482 327 I N -0.402 120.038 120.570 -0.216 0.000 2.722 327 I HA 0.716 4.885 4.170 -0.001 0.000 0.295 327 I C -0.641 175.114 176.117 -0.604 0.000 1.161 327 I CA -1.238 59.703 61.300 -0.598 0.000 1.032 327 I CB 2.089 39.341 38.000 -1.246 0.000 1.244 327 I HN 0.881 nan 8.210 nan 0.000 0.421 328 A N 5.046 127.314 122.820 -0.920 0.000 2.258 328 A HA 0.844 5.163 4.320 -0.001 0.000 0.316 328 A C -0.573 176.762 177.584 -0.414 0.000 1.279 328 A CA -0.164 51.329 52.037 -0.908 0.000 0.876 328 A CB 0.505 18.716 19.000 -1.315 0.000 1.170 328 A HN 0.722 nan 8.150 nan 0.000 0.520 329 T N 0.169 114.595 114.554 -0.213 0.000 2.802 329 T HA 0.460 4.809 4.350 -0.001 0.000 0.311 329 T C 0.261 174.967 174.700 0.009 0.000 1.405 329 T CA -0.660 61.421 62.100 -0.033 0.000 1.016 329 T CB 0.961 69.900 68.868 0.118 0.000 1.352 329 T HN 0.279 nan 8.240 nan 0.000 0.498 330 L N -0.016 121.239 121.223 0.054 0.000 2.640 330 L HA 0.309 4.649 4.340 -0.001 0.000 0.230 330 L C 0.314 177.231 176.870 0.079 0.000 1.123 330 L CA 0.205 55.077 54.840 0.053 0.000 0.900 330 L CB 0.172 42.258 42.059 0.046 0.000 1.146 330 L HN 0.658 nan 8.230 nan 0.000 0.484 331 D N 0.123 120.598 120.400 0.124 0.000 2.485 331 D HA 0.042 4.682 4.640 -0.001 0.000 0.229 331 D C 0.550 176.969 176.300 0.199 0.000 1.101 331 D CA -0.160 53.936 54.000 0.160 0.000 0.906 331 D CB 1.191 42.107 40.800 0.192 0.000 1.019 331 D HN -0.050 nan 8.370 nan 0.000 0.516 332 D N 2.039 122.523 120.400 0.141 0.000 2.309 332 D HA -0.160 4.480 4.640 -0.001 0.000 0.212 332 D C 1.416 177.820 176.300 0.173 0.000 0.968 332 D CA 0.810 54.885 54.000 0.126 0.000 0.882 332 D CB 0.501 41.351 40.800 0.084 0.000 0.918 332 D HN 0.341 nan 8.370 nan 0.000 0.503 333 E N -0.808 119.527 120.200 0.224 0.000 2.152 333 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 333 E C 1.591 178.440 176.600 0.416 0.000 0.983 333 E CA 0.694 57.268 56.400 0.291 0.000 0.818 333 E CB -0.402 29.453 29.700 0.260 0.000 0.758 333 E HN 0.558 nan 8.360 nan 0.000 0.467 334 W N 0.497 121.891 121.300 0.157 0.000 2.388 334 W HA -0.172 4.487 4.660 -0.001 0.000 0.294 334 W C 2.255 178.900 176.519 0.210 0.000 1.212 334 W CA 0.903 58.360 57.345 0.187 0.000 1.271 334 W CB 0.101 29.647 29.460 0.143 0.000 1.126 334 W HN 0.038 nan 8.180 nan 0.000 0.535 335 R N 0.258 120.920 120.500 0.271 0.000 2.075 335 R HA -0.160 4.179 4.340 -0.001 0.000 0.232 335 R C 1.932 178.298 176.300 0.109 0.000 1.126 335 R CA 1.978 58.133 56.100 0.093 0.000 0.963 335 R CB -0.800 29.505 30.300 0.008 0.000 0.858 335 R HN 0.075 nan 8.270 nan 0.000 0.435 336 V N 1.226 121.162 119.914 0.038 0.000 2.295 336 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 336 V C 2.328 178.340 176.094 -0.137 0.000 1.049 336 V CA 2.299 64.496 62.300 -0.171 0.000 1.024 336 V CB -0.614 30.936 31.823 -0.455 0.000 0.648 336 V HN 0.513 nan 8.190 nan 0.000 0.447 337 E N -0.334 119.919 120.200 0.089 0.000 2.058 337 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 337 E C 2.120 178.923 176.600 0.338 0.000 0.997 337 E CA 1.811 58.418 56.400 0.344 0.000 0.801 337 E CB -0.266 29.841 29.700 0.677 0.000 0.746 337 E HN 0.553 nan 8.360 nan 0.000 0.450 338 F N 1.252 121.296 119.950 0.158 0.000 2.065 338 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 338 F C 2.058 178.055 175.800 0.329 0.000 1.112 338 F CA 1.904 59.998 58.000 0.157 0.000 1.212 338 F CB -0.198 38.777 39.000 -0.043 0.000 0.975 338 F HN 0.023 nan 8.300 nan 0.000 0.476 339 I N 0.100 120.960 120.570 0.482 0.000 2.163 339 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 339 I C 2.434 178.654 176.117 0.172 0.000 1.085 339 I CA 1.686 63.185 61.300 0.333 0.000 1.347 339 I CB -0.517 37.561 38.000 0.129 0.000 1.044 339 I HN 0.202 nan 8.210 nan 0.000 0.408 340 I N 0.141 120.783 120.570 0.119 0.000 2.202 340 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 340 I C 2.615 178.793 176.117 0.101 0.000 1.091 340 I CA 1.474 62.830 61.300 0.094 0.000 1.368 340 I CB -0.281 37.765 38.000 0.076 0.000 1.058 340 I HN 0.293 nan 8.210 nan 0.000 0.410 341 Q N -0.414 119.447 119.800 0.102 0.000 2.170 341 Q HA -0.211 4.128 4.340 -0.001 0.000 0.203 341 Q C 2.144 178.153 176.000 0.015 0.000 0.976 341 Q CA 1.183 57.011 55.803 0.041 0.000 0.858 341 Q CB -0.117 28.640 28.738 0.031 0.000 0.907 341 Q HN 0.619 nan 8.270 nan 0.000 0.433 342 H N -0.017 119.070 119.070 0.029 0.000 2.395 342 H HA -0.014 4.541 4.556 -0.001 0.000 0.299 342 H C 2.113 177.532 175.328 0.151 0.000 1.070 342 H CA 0.876 56.976 56.048 0.087 0.000 1.356 342 H CB 0.195 29.972 29.762 0.024 0.000 1.401 342 H HN 0.234 nan 8.280 nan 0.000 0.524 343 L N 0.666 121.993 121.223 0.172 0.000 2.141 343 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 343 L C 2.564 179.607 176.870 0.289 0.000 1.094 343 L CA 0.840 55.792 54.840 0.186 0.000 0.763 343 L CB -0.261 41.854 42.059 0.093 0.000 0.908 343 L HN 0.270 nan 8.230 nan 0.000 0.437 344 Q N -0.921 118.958 119.800 0.130 0.000 2.096 344 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 344 Q C 2.067 178.034 176.000 -0.056 0.000 0.982 344 Q CA 1.887 57.679 55.803 -0.019 0.000 0.850 344 Q CB -0.164 28.466 28.738 -0.180 0.000 0.901 344 Q HN 0.518 nan 8.270 nan 0.000 0.422 345 Y N -0.602 119.745 120.300 0.077 0.000 2.314 345 Y HA -0.164 4.386 4.550 -0.001 0.000 0.293 345 Y C 2.243 178.271 175.900 0.214 0.000 1.129 345 Y CA 0.531 58.685 58.100 0.090 0.000 1.201 345 Y CB 0.238 38.712 38.460 0.024 0.000 0.999 345 Y HN -0.082 nan 8.280 nan 0.000 0.541 346 V N -0.459 119.688 119.914 0.387 0.000 2.515 346 V HA -0.309 3.810 4.120 -0.001 0.000 0.250 346 V C 2.301 178.566 176.094 0.284 0.000 1.058 346 V CA 2.121 64.654 62.300 0.387 0.000 1.064 346 V CB -0.652 31.453 31.823 0.469 0.000 0.675 346 V HN 0.546 nan 8.190 nan 0.000 0.461 347 H N 1.039 120.166 119.070 0.094 0.000 2.363 347 H HA -0.154 4.401 4.556 -0.001 0.000 0.301 347 H C 2.387 177.637 175.328 -0.129 0.000 1.074 347 H CA 2.042 57.940 56.048 -0.249 0.000 1.354 347 H CB 0.227 29.696 29.762 -0.487 0.000 1.397 347 H HN 0.454 nan 8.280 nan 0.000 0.516 348 K N 0.524 120.958 120.400 0.058 0.000 2.147 348 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 348 K C 2.264 178.962 176.600 0.163 0.000 1.049 348 K CA 1.044 57.352 56.287 0.035 0.000 0.936 348 K CB -0.099 32.365 32.500 -0.060 0.000 0.722 348 K HN 0.224 nan 8.250 nan 0.000 0.446 349 A N 1.402 124.399 122.820 0.295 0.000 1.877 349 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 349 A C 2.106 179.726 177.584 0.059 0.000 1.186 349 A CA 1.620 53.804 52.037 0.245 0.000 0.620 349 A CB -0.623 18.463 19.000 0.143 0.000 0.822 349 A HN 0.359 nan 8.150 nan 0.000 0.443 350 I N -0.648 119.901 120.570 -0.035 0.000 2.208 350 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 350 I C 2.521 178.542 176.117 -0.160 0.000 1.097 350 I CA 1.544 62.772 61.300 -0.120 0.000 1.363 350 I CB -0.313 37.537 38.000 -0.251 0.000 1.051 350 I HN 0.251 nan 8.210 nan 0.000 0.413 351 E N 0.848 120.915 120.200 -0.222 0.000 2.077 351 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 351 E C 1.404 177.973 176.600 -0.052 0.000 0.989 351 E CA 1.162 57.466 56.400 -0.160 0.000 0.800 351 E CB -0.290 29.325 29.700 -0.143 0.000 0.746 351 E HN 0.361 nan 8.360 nan 0.000 0.452 352 D N -1.145 119.264 120.400 0.015 0.000 2.338 352 D HA 0.080 4.719 4.640 -0.001 0.000 0.239 352 D C 1.010 177.318 176.300 0.013 0.000 1.095 352 D CA 0.899 54.927 54.000 0.047 0.000 0.888 352 D CB 0.254 41.147 40.800 0.155 0.000 0.899 352 D HN 0.332 nan 8.370 nan 0.000 0.525 353 G N -0.070 108.722 108.800 -0.014 0.000 2.213 353 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.236 353 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.236 353 G C 0.220 175.106 174.900 -0.023 0.000 0.991 353 G CA -0.302 44.785 45.100 -0.021 0.000 0.629 353 G HN 0.239 nan 8.290 nan 0.000 0.517 354 L N 1.776 122.983 121.223 -0.026 0.000 2.525 354 L HA 0.314 4.653 4.340 -0.001 0.000 0.278 354 L C 0.725 177.589 176.870 -0.009 0.000 1.218 354 L CA -0.018 54.803 54.840 -0.032 0.000 0.878 354 L CB 0.661 42.686 42.059 -0.057 0.000 1.127 354 L HN 0.223 nan 8.230 nan 0.000 0.492 355 D N 2.601 122.997 120.400 -0.007 0.000 2.608 355 D HA 0.114 4.753 4.640 -0.001 0.000 0.224 355 D C -0.705 175.582 176.300 -0.021 0.000 1.123 355 D CA -0.106 53.891 54.000 -0.005 0.000 1.030 355 D CB -0.072 40.727 40.800 -0.002 0.000 1.093 355 D HN 0.154 nan 8.370 nan 0.000 0.497 356 V N 3.694 123.623 119.914 0.024 0.000 2.406 356 V HA 0.325 4.445 4.120 -0.001 0.000 0.272 356 V C 1.469 177.552 176.094 -0.019 0.000 1.043 356 V CA -0.460 61.861 62.300 0.035 0.000 0.915 356 V CB 1.454 33.403 31.823 0.208 0.000 0.988 356 V HN 0.282 nan 8.190 nan 0.000 0.466 357 R N 2.829 123.062 120.500 -0.445 0.000 2.437 357 R HA 0.471 4.810 4.340 -0.001 0.000 0.257 357 R C 0.651 176.343 176.300 -1.013 0.000 0.927 357 R CA 0.264 55.983 56.100 -0.636 0.000 1.078 357 R CB 1.216 31.049 30.300 -0.780 0.000 1.161 357 R HN 0.848 nan 8.270 nan 0.000 0.529 358 G N 0.117 108.300 108.800 -1.029 0.000 2.547 358 G HA2 0.284 4.244 3.960 -0.001 0.000 0.291 358 G HA3 0.284 4.244 3.960 -0.001 0.000 0.291 358 G C -2.395 172.326 174.900 -0.299 0.000 1.471 358 G CA -0.568 43.922 45.100 -1.017 0.000 0.798 358 G HN 0.071 nan 8.290 nan 0.000 0.504 359 Y N 0.324 120.404 120.300 -0.366 0.000 2.354 359 Y HA 0.739 5.288 4.550 -0.001 0.000 0.330 359 Y C -1.816 174.075 175.900 -0.015 0.000 1.011 359 Y CA -1.469 56.682 58.100 0.086 0.000 1.099 359 Y CB 1.555 40.196 38.460 0.303 0.000 1.179 359 Y HN 0.413 nan 8.280 nan 0.000 0.442 360 F N 6.763 126.560 119.950 -0.256 0.000 2.427 360 F HA 0.294 4.820 4.527 -0.001 0.000 0.348 360 F C -0.762 174.866 175.800 -0.286 0.000 1.125 360 F CA -1.000 56.947 58.000 -0.089 0.000 0.989 360 F CB 0.817 39.812 39.000 -0.007 0.000 1.165 360 F HN 0.502 nan 8.300 nan 0.000 0.442 361 Y N 4.463 124.721 120.300 -0.069 0.000 2.442 361 Y HA 0.032 4.581 4.550 -0.001 0.000 0.330 361 Y C -0.174 175.779 175.900 0.087 0.000 1.129 361 Y CA -0.968 57.078 58.100 -0.089 0.000 1.365 361 Y CB 0.549 38.869 38.460 -0.233 0.000 1.233 361 Y HN 0.655 nan 8.280 nan 0.000 0.529 362 W N 8.303 129.097 121.300 -0.843 0.000 2.585 362 W HA 0.365 5.024 4.660 -0.001 0.000 0.337 362 W C -0.658 175.594 176.519 -0.445 0.000 1.226 362 W CA 0.158 57.227 57.345 -0.461 0.000 1.463 362 W CB 0.065 29.420 29.460 -0.175 0.000 1.458 362 W HN 0.770 nan 8.180 nan 0.000 0.458 363 S N 4.500 119.629 115.700 -0.951 0.000 2.862 363 S HA -0.287 4.183 4.470 -0.001 0.000 0.843 363 S C 0.180 174.763 174.600 -0.028 0.000 0.808 363 S CA 0.015 57.809 58.200 -0.677 0.000 1.515 363 S CB -1.449 61.175 63.200 -0.960 0.000 1.082 363 S HN 0.663 nan 8.310 nan 0.000 0.447 364 F N 5.214 125.112 119.950 -0.086 0.000 2.161 364 F HA 0.109 4.636 4.527 -0.001 0.000 0.300 364 F C 0.882 176.706 175.800 0.039 0.000 1.089 364 F CA 2.197 60.223 58.000 0.043 0.000 1.282 364 F CB 0.082 39.113 39.000 0.052 0.000 1.010 364 F HN 0.688 nan 8.300 nan 0.000 0.485 365 M N -0.930 118.586 119.600 -0.140 0.000 2.575 365 M HA 0.390 4.870 4.480 -0.001 0.000 0.284 365 M C -1.155 175.138 176.300 -0.012 0.000 1.253 365 M CA -1.121 54.078 55.300 -0.169 0.000 0.861 365 M CB 1.601 34.107 32.600 -0.156 0.000 1.733 365 M HN -0.334 nan 8.290 nan 0.000 0.462 366 D N 2.576 123.008 120.400 0.052 0.000 2.390 366 D HA 0.322 4.961 4.640 -0.001 0.000 0.236 366 D C -0.592 175.878 176.300 0.284 0.000 1.189 366 D CA 0.861 54.978 54.000 0.194 0.000 0.887 366 D CB 0.363 41.292 40.800 0.215 0.000 1.198 366 D HN 0.856 nan 8.370 nan 0.000 0.444 367 N N -1.271 117.638 118.700 0.349 0.000 3.387 367 N HA 0.084 4.823 4.740 -0.001 0.000 0.294 367 N C -1.633 173.973 175.510 0.159 0.000 1.519 367 N CA -0.881 52.367 53.050 0.330 0.000 0.875 367 N CB 0.111 38.686 38.487 0.145 0.000 1.657 367 N HN 0.263 nan 8.380 nan 0.000 0.527 368 Y N 0.589 120.727 120.300 -0.269 0.000 2.587 368 Y HA 0.263 4.812 4.550 -0.001 0.000 0.344 368 Y C 0.277 175.737 175.900 -0.733 0.000 1.061 368 Y CA -0.132 57.468 58.100 -0.833 0.000 1.370 368 Y CB 0.418 38.316 38.460 -0.938 0.000 1.163 368 Y HN 0.697 nan 8.280 nan 0.000 0.527 369 E N 6.865 126.569 120.200 -0.827 0.000 2.232 369 E HA 0.172 4.521 4.350 -0.001 0.000 0.296 369 E C -0.401 175.740 176.600 -0.764 0.000 1.372 369 E CA -0.093 55.929 56.400 -0.630 0.000 1.527 369 E CB -0.620 29.010 29.700 -0.117 0.000 1.424 369 E HN 0.757 nan 8.360 nan 0.000 0.485 370 W N 0.820 121.472 121.300 -1.081 0.000 2.259 370 W HA -0.505 4.154 4.660 -0.001 0.000 0.293 370 W C 1.911 178.062 176.519 -0.613 0.000 1.351 370 W CA 1.407 58.143 57.345 -1.015 0.000 1.295 370 W CB -1.029 28.045 29.460 -0.644 0.000 0.892 370 W HN 0.264 nan 8.180 nan 0.000 0.520 371 K N 0.314 120.855 120.400 0.236 0.000 2.209 371 K HA -0.184 4.136 4.320 -0.001 0.000 0.204 371 K C 1.504 177.998 176.600 -0.177 0.000 1.048 371 K CA 1.722 58.046 56.287 0.061 0.000 0.940 371 K CB -0.297 32.434 32.500 0.386 0.000 0.729 371 K HN 0.223 nan 8.250 nan 0.000 0.451 372 E N -0.042 120.172 120.200 0.024 0.000 2.482 372 E HA 0.016 4.366 4.350 -0.001 0.000 0.196 372 E C 1.177 177.712 176.600 -0.109 0.000 1.047 372 E CA 0.656 57.090 56.400 0.055 0.000 0.869 372 E CB -0.137 29.632 29.700 0.116 0.000 0.836 372 E HN 0.440 nan 8.360 nan 0.000 0.520 373 G N 1.224 109.801 108.800 -0.371 0.000 2.562 373 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.250 373 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.250 373 G C 0.296 174.966 174.900 -0.382 0.000 1.269 373 G CA 0.018 44.903 45.100 -0.359 0.000 0.919 373 G HN 0.222 nan 8.290 nan 0.000 0.574 374 F N 2.328 122.270 119.950 -0.014 0.000 2.765 374 F HA 0.327 4.854 4.527 -0.001 0.000 0.302 374 F C 2.591 178.436 175.800 0.076 0.000 1.111 374 F CA 0.993 58.983 58.000 -0.017 0.000 1.359 374 F CB 0.078 38.946 39.000 -0.220 0.000 1.097 374 F HN 0.605 nan 8.300 nan 0.000 0.577 375 G N 0.903 109.824 108.800 0.202 0.000 2.422 375 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.218 375 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.218 375 G C -1.819 173.152 174.900 0.119 0.000 1.146 375 G CA 0.286 45.480 45.100 0.157 0.000 0.769 375 G HN 0.154 nan 8.290 nan 0.000 0.547 376 P HA 0.307 nan 4.420 nan 0.000 0.281 376 P C -0.623 176.753 177.300 0.127 0.000 1.252 376 P CA -0.185 62.939 63.100 0.040 0.000 0.778 376 P CB 0.992 32.739 31.700 0.079 0.000 0.895 377 R N 3.646 124.150 120.500 0.006 0.000 2.272 377 R HA 0.321 4.660 4.340 -0.001 0.000 0.323 377 R C -0.272 176.037 176.300 0.014 0.000 1.002 377 R CA -0.361 55.792 56.100 0.088 0.000 0.900 377 R CB -0.272 30.066 30.300 0.063 0.000 1.151 377 R HN 0.456 nan 8.270 nan 0.000 0.507 378 F N 0.197 120.204 119.950 0.095 0.000 2.776 378 F HA 0.198 4.725 4.527 -0.001 0.000 0.300 378 F C 1.800 177.687 175.800 0.145 0.000 1.116 378 F CA -0.064 58.006 58.000 0.118 0.000 1.375 378 F CB 0.406 39.526 39.000 0.201 0.000 1.109 378 F HN 0.539 nan 8.300 nan 0.000 0.585 379 G N 0.291 109.237 108.800 0.243 0.000 2.491 379 G HA2 0.258 4.217 3.960 -0.001 0.000 0.242 379 G HA3 0.258 4.217 3.960 -0.001 0.000 0.242 379 G C 0.814 175.759 174.900 0.074 0.000 1.266 379 G CA -0.401 44.778 45.100 0.132 0.000 0.844 379 G HN 0.245 nan 8.290 nan 0.000 0.571 380 L N 1.129 122.351 121.223 -0.001 0.000 2.270 380 L HA 0.102 4.442 4.340 -0.001 0.000 0.210 380 L C 0.479 177.265 176.870 -0.141 0.000 1.104 380 L CA 0.428 55.200 54.840 -0.113 0.000 0.804 380 L CB 0.032 42.023 42.059 -0.113 0.000 0.937 380 L HN 0.192 nan 8.230 nan 0.000 0.450 381 V N 0.291 120.068 119.914 -0.230 0.000 2.378 381 V HA 0.177 4.296 4.120 -0.001 0.000 0.288 381 V C -0.026 175.957 176.094 -0.184 0.000 1.016 381 V CA -0.866 61.264 62.300 -0.284 0.000 0.840 381 V CB 1.682 33.143 31.823 -0.603 0.000 0.994 381 V HN 0.106 nan 8.190 nan 0.000 0.431 382 E N 3.638 123.766 120.200 -0.120 0.000 2.373 382 E HA 0.447 4.796 4.350 -0.001 0.000 0.267 382 E C -1.269 175.250 176.600 -0.135 0.000 1.032 382 E CA -0.259 56.083 56.400 -0.095 0.000 0.889 382 E CB 1.409 31.070 29.700 -0.066 0.000 0.984 382 E HN 0.474 nan 8.360 nan 0.000 0.425 383 V N 4.312 124.107 119.914 -0.198 0.000 2.531 383 V HA 0.117 4.237 4.120 -0.001 0.000 0.301 383 V C -0.524 175.256 176.094 -0.523 0.000 1.034 383 V CA -0.901 61.218 62.300 -0.302 0.000 0.865 383 V CB 1.747 33.389 31.823 -0.301 0.000 0.995 383 V HN 0.718 nan 8.190 nan 0.000 0.424 384 D N 3.020 123.201 120.400 -0.366 0.000 2.316 384 D HA 0.200 4.840 4.640 -0.001 0.000 0.245 384 D C 0.252 176.273 176.300 -0.466 0.000 1.171 384 D CA -0.048 53.739 54.000 -0.354 0.000 0.856 384 D CB 1.121 41.795 40.800 -0.211 0.000 1.090 384 D HN 0.476 nan 8.370 nan 0.000 0.476 385 Y N 2.175 122.360 120.300 -0.192 0.000 2.561 385 Y HA -0.037 4.513 4.550 -0.001 0.000 0.291 385 Y C 2.145 177.698 175.900 -0.579 0.000 1.141 385 Y CA 0.493 58.407 58.100 -0.309 0.000 1.303 385 Y CB 0.073 38.342 38.460 -0.317 0.000 1.015 385 Y HN 0.436 nan 8.280 nan 0.000 0.547 386 Q N -1.241 118.339 119.800 -0.367 0.000 2.250 386 Q HA -0.022 4.317 4.340 -0.001 0.000 0.200 386 Q C 1.945 177.622 176.000 -0.538 0.000 0.941 386 Q CA 1.680 57.253 55.803 -0.383 0.000 0.872 386 Q CB 0.102 28.717 28.738 -0.205 0.000 0.965 386 Q HN 0.268 nan 8.270 nan 0.000 0.480 387 T N -1.588 112.671 114.554 -0.492 0.000 3.034 387 T HA 0.178 4.527 4.350 -0.001 0.000 0.248 387 T C -0.120 174.390 174.700 -0.317 0.000 1.040 387 T CA 0.077 61.965 62.100 -0.353 0.000 1.107 387 T CB 0.265 69.031 68.868 -0.171 0.000 0.932 387 T HN 0.304 nan 8.240 nan 0.000 0.474 388 F N 0.951 120.875 119.950 -0.044 0.000 2.795 388 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 388 F C 0.331 176.106 175.800 -0.042 0.000 0.699 388 F CA -0.320 57.661 58.000 -0.031 0.000 1.384 388 F CB -1.862 37.151 39.000 0.021 0.000 1.672 388 F HN 0.157 nan 8.300 nan 0.000 0.345 389 E N 1.008 121.219 120.200 0.018 0.000 2.360 389 E HA 0.281 4.630 4.350 -0.001 0.000 0.269 389 E C 0.244 176.835 176.600 -0.016 0.000 1.022 389 E CA -0.326 56.076 56.400 0.002 0.000 0.887 389 E CB 0.573 30.250 29.700 -0.038 0.000 0.990 389 E HN 0.033 nan 8.360 nan 0.000 0.426 390 R N 2.534 123.034 120.500 0.001 0.000 2.207 390 R HA 0.253 4.592 4.340 -0.001 0.000 0.334 390 R C -0.605 175.672 176.300 -0.040 0.000 1.013 390 R CA -0.289 55.795 56.100 -0.028 0.000 0.858 390 R CB 0.731 31.034 30.300 0.004 0.000 1.094 390 R HN 0.350 nan 8.270 nan 0.000 0.457 391 R N 4.377 124.840 120.500 -0.062 0.000 2.310 391 R HA 0.356 4.695 4.340 -0.001 0.000 0.316 391 R C -2.429 173.842 176.300 -0.049 0.000 1.004 391 R CA -2.025 54.054 56.100 -0.035 0.000 0.900 391 R CB 1.486 31.770 30.300 -0.026 0.000 1.152 391 R HN 0.319 nan 8.270 nan 0.000 0.513 392 P HA 0.023 nan 4.420 nan 0.000 0.268 392 P C -0.374 176.936 177.300 0.018 0.000 1.204 392 P CA 0.042 63.083 63.100 -0.100 0.000 0.768 392 P CB 0.703 32.271 31.700 -0.220 0.000 0.842 393 R N 1.926 122.424 120.500 -0.004 0.000 2.608 393 R HA 0.279 4.619 4.340 -0.001 0.000 0.255 393 R C 1.641 178.034 176.300 0.155 0.000 1.086 393 R CA -0.809 55.331 56.100 0.068 0.000 1.125 393 R CB 0.539 30.853 30.300 0.024 0.000 1.193 393 R HN 0.394 nan 8.270 nan 0.000 0.553 394 K N 0.856 121.357 120.400 0.167 0.000 2.059 394 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 394 K C 1.861 178.566 176.600 0.176 0.000 1.050 394 K CA 2.454 58.866 56.287 0.208 0.000 0.927 394 K CB -0.178 32.404 32.500 0.135 0.000 0.714 394 K HN 0.667 nan 8.250 nan 0.000 0.447 395 S N 0.557 116.301 115.700 0.074 0.000 2.380 395 S HA -0.238 4.232 4.470 -0.001 0.000 0.229 395 S C 2.204 176.829 174.600 0.042 0.000 1.043 395 S CA 1.327 59.531 58.200 0.006 0.000 1.038 395 S CB -0.762 62.382 63.200 -0.093 0.000 0.872 395 S HN 0.457 nan 8.310 nan 0.000 0.456 396 A N 0.828 123.657 122.820 0.014 0.000 1.948 396 A HA -0.070 4.249 4.320 -0.001 0.000 0.220 396 A C 2.033 179.617 177.584 -0.000 0.000 1.177 396 A CA 1.681 53.734 52.037 0.028 0.000 0.636 396 A CB -1.105 17.799 19.000 -0.160 0.000 0.815 396 A HN 0.689 nan 8.150 nan 0.000 0.449 397 Y N -0.921 119.437 120.300 0.096 0.000 2.286 397 Y HA -0.076 4.473 4.550 -0.001 0.000 0.293 397 Y C 2.572 178.505 175.900 0.056 0.000 1.124 397 Y CA 1.072 59.206 58.100 0.055 0.000 1.178 397 Y CB -0.310 38.166 38.460 0.026 0.000 1.010 397 Y HN 0.092 nan 8.280 nan 0.000 0.536 398 V N -0.680 119.358 119.914 0.206 0.000 2.261 398 V HA -0.343 3.776 4.120 -0.001 0.000 0.246 398 V C 1.983 178.147 176.094 0.116 0.000 1.047 398 V CA 2.120 64.491 62.300 0.119 0.000 1.015 398 V CB -0.890 30.965 31.823 0.053 0.000 0.642 398 V HN 0.415 nan 8.190 nan 0.000 0.446 399 Y N 1.978 122.284 120.300 0.010 0.000 2.207 399 Y HA -0.143 4.406 4.550 -0.001 0.000 0.287 399 Y C 2.296 178.257 175.900 0.103 0.000 1.156 399 Y CA 1.366 59.473 58.100 0.012 0.000 1.182 399 Y CB -0.921 37.542 38.460 0.005 0.000 0.979 399 Y HN 0.195 nan 8.280 nan 0.000 0.521 400 G N -0.227 108.675 108.800 0.171 0.000 2.418 400 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 400 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 400 G C 1.655 176.500 174.900 -0.092 0.000 1.158 400 G CA 0.934 46.043 45.100 0.016 0.000 0.771 400 G HN 0.332 nan 8.290 nan 0.000 0.545 401 E N 0.476 120.649 120.200 -0.046 0.000 2.077 401 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 401 E C 2.657 179.156 176.600 -0.168 0.000 0.989 401 E CA 0.519 56.879 56.400 -0.067 0.000 0.800 401 E CB -0.232 29.460 29.700 -0.014 0.000 0.746 401 E HN 0.526 nan 8.360 nan 0.000 0.452 402 I N 0.641 121.057 120.570 -0.257 0.000 2.179 402 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 402 I C 2.485 178.112 176.117 -0.818 0.000 1.088 402 I CA 1.229 62.247 61.300 -0.469 0.000 1.357 402 I CB -0.330 37.371 38.000 -0.499 0.000 1.051 402 I HN 0.026 nan 8.210 nan 0.000 0.409 403 A N 0.538 122.845 122.820 -0.855 0.000 1.930 403 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 403 A C 2.442 179.871 177.584 -0.258 0.000 1.175 403 A CA 1.661 53.254 52.037 -0.739 0.000 0.627 403 A CB -0.593 18.207 19.000 -0.334 0.000 0.815 403 A HN 0.356 nan 8.150 nan 0.000 0.443 404 R N 0.235 120.622 120.500 -0.189 0.000 2.066 404 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 404 R C 2.299 178.568 176.300 -0.052 0.000 1.131 404 R CA 1.989 58.041 56.100 -0.079 0.000 0.955 404 R CB -0.241 30.016 30.300 -0.071 0.000 0.851 404 R HN 0.618 nan 8.270 nan 0.000 0.432 405 S N -0.230 115.417 115.700 -0.088 0.000 2.528 405 S HA 0.094 4.564 4.470 -0.001 0.000 0.219 405 S C 0.376 174.974 174.600 -0.003 0.000 0.985 405 S CA 0.113 58.290 58.200 -0.038 0.000 0.914 405 S CB 0.375 63.550 63.200 -0.042 0.000 0.776 405 S HN 0.242 nan 8.310 nan 0.000 0.526 406 K N 1.036 121.405 120.400 -0.051 0.000 3.230 406 K HA -0.166 4.153 4.320 -0.001 0.000 0.285 406 K C -0.264 176.444 176.600 0.179 0.000 1.196 406 K CA 1.559 57.921 56.287 0.125 0.000 0.838 406 K CB -2.544 30.099 32.500 0.238 0.000 1.262 406 K HN 1.004 nan 8.250 nan 0.000 0.492 407 E N -0.895 119.324 120.200 0.033 0.000 2.390 407 E HA 0.574 4.924 4.350 -0.001 0.000 0.280 407 E C -0.795 175.822 176.600 0.029 0.000 0.992 407 E CA -1.062 55.410 56.400 0.119 0.000 0.790 407 E CB 1.470 31.215 29.700 0.075 0.000 1.248 407 E HN 0.068 nan 8.360 nan 0.000 0.447 408 I N 2.636 123.254 120.570 0.080 0.000 2.321 408 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 408 I C 0.095 176.221 176.117 0.015 0.000 0.998 408 I CA -0.873 60.448 61.300 0.036 0.000 1.227 408 I CB 1.125 39.166 38.000 0.069 0.000 1.368 408 I HN 0.472 nan 8.210 nan 0.000 0.466 409 K N 3.633 124.042 120.400 0.015 0.000 2.098 409 K HA 0.316 4.635 4.320 -0.001 0.000 0.261 409 K C 0.257 176.870 176.600 0.021 0.000 0.987 409 K CA -0.503 55.791 56.287 0.012 0.000 0.916 409 K CB 1.445 33.952 32.500 0.012 0.000 1.039 409 K HN 0.663 nan 8.250 nan 0.000 0.455 410 D N 1.619 122.025 120.400 0.009 0.000 2.968 410 D HA -0.463 4.176 4.640 -0.001 0.000 0.215 410 D C 1.440 177.755 176.300 0.025 0.000 1.086 410 D CA 2.558 56.563 54.000 0.009 0.000 0.891 410 D CB -0.456 40.346 40.800 0.003 0.000 1.019 410 D HN 0.858 nan 8.370 nan 0.000 0.494 411 E N 0.956 121.174 120.200 0.031 0.000 2.086 411 E HA -0.244 4.105 4.350 -0.001 0.000 0.200 411 E C 2.280 178.928 176.600 0.079 0.000 1.012 411 E CA 1.568 57.993 56.400 0.042 0.000 0.812 411 E CB -0.709 29.017 29.700 0.044 0.000 0.743 411 E HN 0.540 nan 8.360 nan 0.000 0.453 412 L N -0.382 120.910 121.223 0.115 0.000 2.027 412 L HA -0.121 4.218 4.340 -0.001 0.000 0.206 412 L C 2.467 179.462 176.870 0.208 0.000 1.074 412 L CA 0.421 55.392 54.840 0.217 0.000 0.745 412 L CB -0.435 41.722 42.059 0.164 0.000 0.898 412 L HN 0.207 nan 8.230 nan 0.000 0.433 413 L N 0.067 121.354 121.223 0.107 0.000 1.989 413 L HA -0.231 4.108 4.340 -0.001 0.000 0.211 413 L C 2.611 179.521 176.870 0.066 0.000 1.071 413 L CA 1.743 56.628 54.840 0.076 0.000 0.749 413 L CB -1.215 40.854 42.059 0.017 0.000 0.890 413 L HN 0.197 nan 8.230 nan 0.000 0.431 414 K N -0.281 120.140 120.400 0.035 0.000 2.097 414 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 414 K C 2.299 178.884 176.600 -0.025 0.000 1.049 414 K CA 1.207 57.497 56.287 0.005 0.000 0.933 414 K CB -0.149 32.347 32.500 -0.007 0.000 0.717 414 K HN 0.225 nan 8.250 nan 0.000 0.442 415 R N -1.291 119.178 120.500 -0.052 0.000 2.073 415 R HA -0.098 4.242 4.340 -0.001 0.000 0.229 415 R C 1.396 177.467 176.300 -0.381 0.000 1.120 415 R CA 1.464 57.406 56.100 -0.263 0.000 0.967 415 R CB 0.121 30.187 30.300 -0.390 0.000 0.862 415 R HN 0.191 nan 8.270 nan 0.000 0.436 416 Y N -1.767 118.576 120.300 0.071 0.000 2.585 416 Y HA 0.352 4.901 4.550 -0.001 0.000 0.272 416 Y C 1.271 177.227 175.900 0.093 0.000 1.119 416 Y CA -0.126 58.036 58.100 0.103 0.000 1.255 416 Y CB -0.205 38.333 38.460 0.130 0.000 1.284 416 Y HN 0.041 nan 8.280 nan 0.000 0.499 417 G N 1.421 110.353 108.800 0.221 0.000 2.750 417 G HA2 0.242 4.202 3.960 -0.001 0.000 0.250 417 G HA3 0.242 4.202 3.960 -0.001 0.000 0.250 417 G C -0.383 174.565 174.900 0.080 0.000 1.230 417 G CA -0.375 44.798 45.100 0.121 0.000 0.883 417 G HN 0.097 nan 8.290 nan 0.000 0.573 418 L N 1.881 123.122 121.223 0.030 0.000 2.307 418 L HA 0.251 4.591 4.340 -0.001 0.000 0.282 418 L C -0.845 176.016 176.870 -0.015 0.000 1.051 418 L CA -1.771 53.080 54.840 0.018 0.000 0.804 418 L CB 2.133 44.193 42.059 0.002 0.000 1.197 418 L HN 0.459 nan 8.230 nan 0.000 0.431 419 P HA -0.164 nan 4.420 nan 0.000 0.208 419 P C 0.111 177.392 177.300 -0.032 0.000 1.200 419 P CA 0.792 63.884 63.100 -0.013 0.000 0.924 419 P CB -0.151 31.549 31.700 0.001 0.000 0.774 420 E N 1.827 122.013 120.200 -0.023 0.000 2.696 420 E HA -0.183 4.166 4.350 -0.001 0.000 0.270 420 E C 0.692 177.252 176.600 -0.067 0.000 0.958 420 E CA 0.073 56.454 56.400 -0.031 0.000 0.964 420 E CB -0.234 29.460 29.700 -0.010 0.000 0.948 420 E HN 0.220 nan 8.360 nan 0.000 0.472 421 L N 1.730 122.915 121.223 -0.063 0.000 4.312 421 L HA -0.417 3.923 4.340 -0.001 0.000 0.427 421 L C 0.798 177.606 176.870 -0.103 0.000 1.149 421 L CA 2.390 57.179 54.840 -0.085 0.000 0.978 421 L CB -1.851 40.140 42.059 -0.113 0.000 1.963 421 L HN 0.933 nan 8.230 nan 0.000 0.970 422 Q N -1.843 117.905 119.800 -0.087 0.000 2.443 422 Q HA -0.346 3.994 4.340 -0.001 0.000 0.445 422 Q C 1.008 176.931 176.000 -0.127 0.000 0.566 422 Q CA 1.906 57.656 55.803 -0.088 0.000 0.976 422 Q CB -0.908 27.788 28.738 -0.071 0.000 2.346 422 Q HN 0.605 nan 8.270 nan 0.000 1.001 423 L N 0.000 121.147 121.223 -0.127 0.000 2.949 423 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 423 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 423 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502