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 3i2n_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKPQIIAHIQ KGFNYTVFDC KWVPCSAKFV TMGNXXRGTG VIQLYEIQHG DATA SEQUENCE DLKLLREIEK AKPIKCGTFG ATSLQQRYLA TGDFGGNLHI WNLEAPEMPV DATA SEQUENCE YSVKGHKEII NAIDGIGGLG IGEGAPEIVT GSRDGTVKVW DPRQKDDPVA DATA SEQUENCE NMEPVQGENK RDCWTVAFGN AYNQEERVVC AGYDNGDIKL FDLRNMALRW DATA SEQUENCE ETNIKNGVCS LEFDRKDISM NKLVATSLEG KFHVFDMRTQ HPTKGFASVS DATA SEQUENCE EKAHKSTVWQ VRHLPQNREL FLTAGGAGGL HLWKYEYPIQ RXXKDSEGIE DATA SEQUENCE MGVAGSVSLL QNVTLSTQPI SSLDWSPDKR GLCVCSSFDQ TVRVLIVTK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.584 176.600 -0.027 0.000 1.382 5 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 5 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 6 K N 2.536 122.915 120.400 -0.035 0.000 2.174 6 K HA 0.623 4.935 4.320 -0.014 0.000 0.275 6 K C -2.314 174.263 176.600 -0.039 0.000 1.015 6 K CA -1.665 54.594 56.287 -0.046 0.000 0.933 6 K CB 1.335 33.798 32.500 -0.062 0.000 1.025 6 K HN 0.357 nan 8.250 nan 0.000 0.463 7 P HA 0.011 nan 4.420 nan 0.000 0.269 7 P C -0.965 176.316 177.300 -0.033 0.000 1.215 7 P CA -0.167 62.919 63.100 -0.024 0.000 0.780 7 P CB 0.596 32.287 31.700 -0.015 0.000 0.898 8 Q N 1.379 121.169 119.800 -0.017 0.000 2.312 8 Q HA 0.472 4.803 4.340 -0.014 0.000 0.263 8 Q C -0.436 175.558 176.000 -0.010 0.000 0.995 8 Q CA -0.588 55.200 55.803 -0.024 0.000 0.853 8 Q CB 2.082 30.809 28.738 -0.020 0.000 1.300 8 Q HN 0.440 nan 8.270 nan 0.000 0.448 9 I N 3.689 124.242 120.570 -0.028 0.000 2.306 9 I HA 0.328 4.489 4.170 -0.014 0.000 0.288 9 I C -0.287 175.811 176.117 -0.033 0.000 1.036 9 I CA -0.394 60.890 61.300 -0.027 0.000 1.221 9 I CB 0.575 38.541 38.000 -0.057 0.000 1.385 9 I HN 0.364 nan 8.210 nan 0.000 0.472 10 I N 5.679 126.239 120.570 -0.017 0.000 2.339 10 I HA 0.353 4.514 4.170 -0.014 0.000 0.290 10 I C 0.740 176.842 176.117 -0.025 0.000 0.994 10 I CA -0.398 60.891 61.300 -0.019 0.000 1.191 10 I CB 1.701 39.699 38.000 -0.004 0.000 1.343 10 I HN 0.591 nan 8.210 nan 0.000 0.458 11 A N 4.215 127.013 122.820 -0.037 0.000 2.541 11 A HA 0.305 4.616 4.320 -0.014 0.000 0.293 11 A C 1.240 178.808 177.584 -0.027 0.000 1.307 11 A CA 0.633 52.644 52.037 -0.044 0.000 0.978 11 A CB -0.918 18.050 19.000 -0.054 0.000 1.111 11 A HN 1.052 nan 8.150 nan 0.000 0.535 12 H N 1.566 120.628 119.070 -0.013 0.000 2.372 12 H HA 0.357 4.904 4.556 -0.014 0.000 0.301 12 H C 0.622 175.953 175.328 0.005 0.000 1.065 12 H CA 1.730 57.782 56.048 0.006 0.000 1.364 12 H CB 0.060 29.841 29.762 0.031 0.000 1.406 12 H HN 0.739 nan 8.280 nan 0.000 0.521 13 I N 0.469 121.037 120.570 -0.004 0.000 2.913 13 I HA 0.563 4.724 4.170 -0.014 0.000 0.302 13 I C -1.035 175.055 176.117 -0.046 0.000 1.246 13 I CA -0.861 60.435 61.300 -0.006 0.000 1.010 13 I CB 1.686 39.706 38.000 0.033 0.000 1.259 13 I HN 0.932 nan 8.210 nan 0.000 0.434 14 Q N 1.423 121.191 119.800 -0.053 0.000 2.534 14 Q HA 0.774 5.105 4.340 -0.014 0.000 0.290 14 Q C -1.457 174.489 176.000 -0.090 0.000 0.991 14 Q CA -1.167 54.581 55.803 -0.092 0.000 0.783 14 Q CB 3.294 31.976 28.738 -0.094 0.000 1.470 14 Q HN 0.685 nan 8.270 nan 0.000 0.406 15 K N 0.002 120.325 120.400 -0.128 0.000 2.561 15 K HA 0.501 4.812 4.320 -0.014 0.000 0.254 15 K C -0.833 175.690 176.600 -0.127 0.000 0.942 15 K CA -0.389 55.828 56.287 -0.118 0.000 0.818 15 K CB 2.171 34.569 32.500 -0.169 0.000 1.306 15 K HN 0.844 nan 8.250 nan 0.000 0.435 16 G N 1.476 110.226 108.800 -0.085 0.000 2.442 16 G HA2 0.532 4.483 3.960 -0.014 0.000 0.249 16 G HA3 0.532 4.483 3.960 -0.014 0.000 0.249 16 G C -0.698 174.159 174.900 -0.072 0.000 1.263 16 G CA -0.167 44.880 45.100 -0.089 0.000 0.846 16 G HN 0.479 nan 8.290 nan 0.000 0.555 17 F N -1.160 118.707 119.950 -0.138 0.000 2.579 17 F HA 0.716 5.234 4.527 -0.014 0.000 0.324 17 F C 0.699 176.375 175.800 -0.207 0.000 1.058 17 F CA -0.491 57.403 58.000 -0.176 0.000 0.944 17 F CB 1.229 39.963 39.000 -0.443 0.000 1.245 17 F HN 0.865 nan 8.300 nan 0.000 0.477 18 N N -0.314 118.337 118.700 -0.082 0.000 2.230 18 N HA 0.433 5.164 4.740 -0.014 0.000 0.202 18 N C -0.086 175.457 175.510 0.054 0.000 1.119 18 N CA 0.626 53.677 53.050 0.001 0.000 0.851 18 N CB -0.317 nan 38.487 nan 0.000 0.990 18 N HN 1.014 nan 8.380 nan 0.000 0.497 19 Y N -2.806 117.475 120.300 -0.032 0.000 2.805 19 Y HA 0.747 5.282 4.550 -0.024 0.000 0.321 19 Y C 0.182 176.033 175.900 -0.083 0.000 1.203 19 Y CA -1.169 56.900 58.100 -0.051 0.000 1.165 19 Y CB 0.287 38.720 38.460 -0.045 0.000 1.371 19 Y HN -0.139 nan 8.280 nan 0.000 0.564 20 T N 2.155 116.749 114.554 0.066 0.000 2.780 20 T HA 0.386 4.728 4.350 -0.014 0.000 0.294 20 T C -0.766 173.844 174.700 -0.150 0.000 0.949 20 T CA -0.568 61.428 62.100 -0.173 0.000 1.074 20 T CB 1.017 69.694 68.868 -0.318 0.000 0.910 20 T HN 0.660 nan 8.240 nan 0.000 0.501 21 V N 4.656 124.398 119.914 -0.286 0.000 2.398 21 V HA 0.490 4.602 4.120 -0.014 0.000 0.286 21 V C -0.546 175.413 176.094 -0.225 0.000 1.026 21 V CA -0.544 61.672 62.300 -0.140 0.000 0.868 21 V CB 0.673 32.418 31.823 -0.130 0.000 0.982 21 V HN 0.908 nan 8.190 nan 0.000 0.443 22 F N 3.483 123.553 119.950 0.200 0.000 2.694 22 F HA 0.510 5.029 4.527 -0.013 0.000 0.292 22 F C 0.666 176.527 175.800 0.102 0.000 1.121 22 F CA -0.167 57.960 58.000 0.212 0.000 1.352 22 F CB 0.605 39.781 39.000 0.292 0.000 1.107 22 F HN 0.537 nan 8.300 nan 0.000 0.597 23 D N -1.308 119.232 120.400 0.234 0.000 2.623 23 D HA 0.473 5.104 4.640 -0.014 0.000 0.241 23 D C -1.540 174.817 176.300 0.095 0.000 1.241 23 D CA -0.507 53.578 54.000 0.141 0.000 0.788 23 D CB 2.139 43.044 40.800 0.175 0.000 1.413 23 D HN 0.020 nan 8.370 nan 0.000 0.429 24 C N 0.676 120.001 119.300 0.042 0.000 2.985 24 C HA 0.931 5.382 4.460 -0.014 0.000 0.332 24 C C -1.478 173.529 174.990 0.028 0.000 1.164 24 C CA -0.920 58.116 59.018 0.029 0.000 1.347 24 C CB 1.773 29.438 27.740 -0.126 0.000 1.764 24 C HN 0.422 nan 8.230 nan 0.000 0.489 25 K N 1.311 121.789 120.400 0.130 0.000 2.498 25 K HA 0.351 4.662 4.320 -0.014 0.000 0.254 25 K C -1.339 175.440 176.600 0.298 0.000 0.933 25 K CA -0.072 56.355 56.287 0.232 0.000 0.806 25 K CB 1.646 34.405 32.500 0.432 0.000 1.301 25 K HN 0.931 nan 8.250 nan 0.000 0.432 26 W N 1.468 122.955 121.300 0.311 0.000 2.210 26 W HA 0.120 4.773 4.660 -0.012 0.000 0.330 26 W C 0.574 177.155 176.519 0.104 0.000 1.334 26 W CA -0.550 56.946 57.345 0.250 0.000 1.227 26 W CB 0.490 30.050 29.460 0.167 0.000 1.178 26 W HN 0.059 nan 8.180 nan 0.000 0.560 27 V N 6.745 126.792 119.914 0.221 0.000 2.439 27 V HA 0.070 4.181 4.120 -0.014 0.000 0.271 27 V C -1.443 174.543 176.094 -0.179 0.000 1.040 27 V CA -1.824 60.271 62.300 -0.341 0.000 1.002 27 V CB -0.088 31.638 31.823 -0.161 0.000 1.000 27 V HN 0.275 nan 8.190 nan 0.000 0.477 28 P HA 0.027 nan 4.420 nan 0.000 0.268 28 P C 0.370 177.623 177.300 -0.078 0.000 1.208 28 P CA -0.148 62.889 63.100 -0.105 0.000 0.777 28 P CB 0.258 31.908 31.700 -0.084 0.000 0.875 29 C N 0.660 119.934 119.300 -0.043 0.000 4.028 29 C HA -0.061 4.391 4.460 -0.014 0.000 0.300 29 C C 0.882 175.859 174.990 -0.022 0.000 1.399 29 C CA 1.355 60.352 59.018 -0.034 0.000 2.051 29 C CB -3.280 24.442 27.740 -0.031 0.000 1.318 29 C HN 0.879 nan 8.230 nan 0.000 0.696 30 S N -2.014 113.684 115.700 -0.004 0.000 2.643 30 S HA 0.801 5.262 4.470 -0.014 0.000 0.270 30 S C -0.305 174.337 174.600 0.071 0.000 1.166 30 S CA -0.069 58.150 58.200 0.032 0.000 0.815 30 S CB 1.692 64.917 63.200 0.042 0.000 1.139 30 S HN 1.488 nan 8.310 nan 0.000 0.472 31 A N 0.363 123.246 122.820 0.105 0.000 2.532 31 A HA 0.460 4.771 4.320 -0.014 0.000 0.273 31 A C 0.259 178.026 177.584 0.305 0.000 1.342 31 A CA -0.306 51.843 52.037 0.188 0.000 0.929 31 A CB -0.602 18.477 19.000 0.132 0.000 1.051 31 A HN 0.609 nan 8.150 nan 0.000 0.521 32 K N -0.366 120.207 120.400 0.289 0.000 2.166 32 K HA 0.729 5.040 4.320 -0.014 0.000 0.245 32 K C -0.767 176.068 176.600 0.393 0.000 0.967 32 K CA -0.635 55.787 56.287 0.224 0.000 0.863 32 K CB 1.685 34.238 32.500 0.088 0.000 1.107 32 K HN 0.387 nan 8.250 nan 0.000 0.436 33 F N -1.794 118.267 119.950 0.186 0.000 2.645 33 F HA 0.646 5.167 4.527 -0.011 0.000 0.310 33 F C -0.964 174.935 175.800 0.165 0.000 1.102 33 F CA -1.419 56.637 58.000 0.094 0.000 0.952 33 F CB 0.724 39.543 39.000 -0.302 0.000 1.326 33 F HN 0.224 nan 8.300 nan 0.000 0.456 34 V N -0.370 119.808 119.914 0.441 0.000 2.769 34 V HA 0.948 5.059 4.120 -0.014 0.000 0.312 34 V C -0.349 175.992 176.094 0.412 0.000 1.058 34 V CA -0.164 62.347 62.300 0.351 0.000 0.952 34 V CB 1.123 33.141 31.823 0.325 0.000 1.019 34 V HN 1.220 nan 8.190 nan 0.000 0.445 35 T N 1.601 116.366 114.554 0.353 0.000 2.916 35 T HA 0.864 5.205 4.350 -0.014 0.000 0.292 35 T C -0.616 174.235 174.700 0.251 0.000 1.055 35 T CA -0.831 61.455 62.100 0.310 0.000 1.009 35 T CB 1.952 71.045 68.868 0.375 0.000 1.118 35 T HN 1.384 nan 8.240 nan 0.000 0.497 36 M N 0.396 120.147 119.600 0.252 0.000 2.465 36 M HA 0.833 5.304 4.480 -0.014 0.000 0.284 36 M C -0.332 176.156 176.300 0.315 0.000 1.212 36 M CA -0.790 54.646 55.300 0.226 0.000 0.910 36 M CB 1.723 34.438 32.600 0.192 0.000 1.725 36 M HN 1.169 nan 8.290 nan 0.000 0.477 37 G N 2.015 110.988 108.800 0.288 0.000 2.552 37 G HA2 0.435 4.387 3.960 -0.014 0.000 0.137 37 G HA3 0.435 4.387 3.960 -0.014 0.000 0.137 37 G C -2.083 172.928 174.900 0.186 0.000 1.135 37 G CA -0.015 45.319 45.100 0.390 0.000 1.047 37 G HN 1.115 nan 8.290 nan 0.000 0.501 42 G N 0.579 109.355 108.800 -0.040 0.000 2.159 42 G HA2 -0.166 3.785 3.960 -0.014 0.000 0.256 42 G HA3 -0.166 3.785 3.960 -0.014 0.000 0.256 42 G C 0.603 175.454 174.900 -0.082 0.000 0.977 42 G CA 1.203 46.270 45.100 -0.055 0.000 0.652 42 G HN 1.818 nan 8.290 nan 0.000 0.531 43 T N -1.149 113.356 114.554 -0.082 0.000 2.902 43 T HA 0.697 5.038 4.350 -0.014 0.000 0.280 43 T C 0.894 175.521 174.700 -0.122 0.000 0.992 43 T CA 0.150 62.194 62.100 -0.093 0.000 1.015 43 T CB 2.186 71.003 68.868 -0.085 0.000 1.044 43 T HN 1.372 nan 8.240 nan 0.000 0.520 44 G N -0.805 107.924 108.800 -0.118 0.000 2.476 44 G HA2 0.551 4.503 3.960 -0.014 0.000 0.286 44 G HA3 0.551 4.503 3.960 -0.014 0.000 0.286 44 G C -1.172 173.625 174.900 -0.172 0.000 1.177 44 G CA -0.669 44.359 45.100 -0.121 0.000 0.870 44 G HN 0.916 nan 8.290 nan 0.000 0.528 45 V N 1.681 121.482 119.914 -0.188 0.000 2.888 45 V HA 0.647 4.758 4.120 -0.014 0.000 0.309 45 V C -0.998 174.982 176.094 -0.190 0.000 1.114 45 V CA -0.864 61.270 62.300 -0.276 0.000 0.940 45 V CB 1.876 33.387 31.823 -0.521 0.000 1.021 45 V HN 0.634 nan 8.190 nan 0.000 0.426 46 I N 5.436 125.883 120.570 -0.205 0.000 2.474 46 I HA 0.565 4.726 4.170 -0.014 0.000 0.294 46 I C -0.408 175.628 176.117 -0.135 0.000 1.005 46 I CA -0.505 60.724 61.300 -0.118 0.000 1.113 46 I CB 2.040 39.949 38.000 -0.151 0.000 1.289 46 I HN 0.538 nan 8.210 nan 0.000 0.436 47 Q N 4.931 124.704 119.800 -0.046 0.000 2.337 47 Q HA 0.527 4.858 4.340 -0.014 0.000 0.270 47 Q C -1.453 174.451 176.000 -0.161 0.000 1.043 47 Q CA -1.013 54.711 55.803 -0.132 0.000 0.794 47 Q CB 3.405 32.110 28.738 -0.056 0.000 1.281 47 Q HN 0.402 nan 8.270 nan 0.000 0.446 48 L N 3.015 124.063 121.223 -0.292 0.000 2.272 48 L HA 0.450 4.781 4.340 -0.014 0.000 0.289 48 L C -1.740 174.820 176.870 -0.516 0.000 1.032 48 L CA -0.106 54.576 54.840 -0.263 0.000 0.810 48 L CB 0.449 42.427 42.059 -0.136 0.000 1.205 48 L HN 0.497 nan 8.230 nan 0.000 0.422 49 Y N 2.900 122.938 120.300 -0.436 0.000 2.487 49 Y HA 0.615 5.157 4.550 -0.013 0.000 0.337 49 Y C -0.101 175.523 175.900 -0.459 0.000 1.076 49 Y CA -0.554 57.200 58.100 -0.576 0.000 1.115 49 Y CB 1.877 39.629 38.460 -1.180 0.000 1.235 49 Y HN 0.568 nan 8.280 nan 0.000 0.468 50 E N 1.914 122.071 120.200 -0.071 0.000 2.293 50 E HA 0.471 4.812 4.350 -0.014 0.000 0.270 50 E C -1.540 175.113 176.600 0.088 0.000 0.879 50 E CA -0.719 55.690 56.400 0.015 0.000 0.756 50 E CB 1.394 31.108 29.700 0.023 0.000 1.208 50 E HN 0.583 nan 8.360 nan 0.000 0.428 51 I N 4.151 124.821 120.570 0.166 0.000 2.452 51 I HA 0.034 4.195 4.170 -0.014 0.000 0.287 51 I C 0.918 177.100 176.117 0.109 0.000 1.079 51 I CA 0.402 61.803 61.300 0.168 0.000 1.387 51 I CB 0.872 39.008 38.000 0.227 0.000 1.404 51 I HN 0.636 nan 8.210 nan 0.000 0.522 52 Q N 3.286 123.136 119.800 0.084 0.000 2.362 52 Q HA 0.174 4.506 4.340 -0.014 0.000 0.190 52 Q C 0.957 176.987 176.000 0.051 0.000 0.763 52 Q CA -0.006 55.833 55.803 0.060 0.000 0.681 52 Q CB 0.030 28.796 28.738 0.047 0.000 2.020 52 Q HN 0.805 nan 8.270 nan 0.000 0.483 53 H N 0.006 119.101 119.070 0.042 0.000 2.768 53 H HA 0.466 5.014 4.556 -0.014 0.000 0.219 53 H C 1.000 176.351 175.328 0.038 0.000 1.898 53 H CA 0.263 56.331 56.048 0.035 0.000 1.313 53 H CB -1.062 28.716 29.762 0.027 0.000 1.701 53 H HN 0.730 nan 8.280 nan 0.000 0.534 54 G N -0.744 108.084 108.800 0.047 0.000 2.205 54 G HA2 -0.151 3.800 3.960 -0.014 0.000 0.269 54 G HA3 -0.151 3.800 3.960 -0.014 0.000 0.269 54 G C 0.346 175.280 174.900 0.057 0.000 0.977 54 G CA 1.397 46.528 45.100 0.052 0.000 0.652 54 G HN 1.362 nan 8.290 nan 0.000 0.539 55 D N -0.758 119.676 120.400 0.057 0.000 2.440 55 D HA 0.822 5.453 4.640 -0.014 0.000 0.258 55 D C 0.212 176.558 176.300 0.077 0.000 1.092 55 D CA -0.380 53.654 54.000 0.056 0.000 1.016 55 D CB 0.765 41.592 40.800 0.045 0.000 1.141 55 D HN 0.524 nan 8.370 nan 0.000 0.552 56 L N 0.400 121.668 121.223 0.075 0.000 2.276 56 L HA 0.602 4.933 4.340 -0.014 0.000 0.286 56 L C 0.701 177.653 176.870 0.137 0.000 1.024 56 L CA -0.824 54.076 54.840 0.100 0.000 0.826 56 L CB 1.018 43.106 42.059 0.048 0.000 1.211 56 L HN 0.708 nan 8.230 nan 0.000 0.422 57 K N 4.222 124.702 120.400 0.133 0.000 2.253 57 K HA 0.450 4.761 4.320 -0.014 0.000 0.277 57 K C -0.688 175.967 176.600 0.092 0.000 1.053 57 K CA -0.650 55.697 56.287 0.099 0.000 0.892 57 K CB 1.388 nan 32.500 nan 0.000 1.102 57 K HN 0.554 nan 8.250 nan 0.000 0.469 58 L N 3.928 125.179 121.223 0.047 0.000 2.530 58 L HA 0.197 4.528 4.340 -0.014 0.000 0.273 58 L C 0.840 177.574 176.870 -0.227 0.000 1.141 58 L CA 0.076 54.741 54.840 -0.292 0.000 0.905 58 L CB 0.119 42.031 42.059 -0.244 0.000 1.202 58 L HN 0.804 nan 8.230 nan 0.000 0.473 59 L N 4.351 125.407 121.223 -0.277 0.000 2.298 59 L HA 0.297 4.628 4.340 -0.014 0.000 0.209 59 L C 1.011 177.785 176.870 -0.160 0.000 1.084 59 L CA 0.244 54.984 54.840 -0.167 0.000 0.816 59 L CB -0.198 41.782 42.059 -0.131 0.000 0.967 59 L HN 0.627 nan 8.230 nan 0.000 0.460 60 R N -0.047 120.324 120.500 -0.216 0.000 2.664 60 R HA 0.311 4.642 4.340 -0.014 0.000 0.266 60 R C -1.469 174.704 176.300 -0.212 0.000 1.046 60 R CA -0.495 55.501 56.100 -0.174 0.000 0.885 60 R CB 2.761 32.980 30.300 -0.135 0.000 1.254 60 R HN 0.080 nan 8.270 nan 0.000 0.465 61 E N 2.560 122.652 120.200 -0.180 0.000 2.331 61 E HA 0.510 4.851 4.350 -0.014 0.000 0.275 61 E C -1.146 175.338 176.600 -0.195 0.000 0.895 61 E CA -0.822 55.459 56.400 -0.197 0.000 0.753 61 E CB 2.217 31.798 29.700 -0.198 0.000 1.216 61 E HN 0.366 nan 8.360 nan 0.000 0.434 62 I N 2.023 122.455 120.570 -0.231 0.000 2.439 62 I HA 0.244 4.405 4.170 -0.014 0.000 0.283 62 I C -0.473 175.476 176.117 -0.279 0.000 1.023 62 I CA -0.612 60.529 61.300 -0.264 0.000 1.100 62 I CB 1.835 39.635 38.000 -0.335 0.000 1.238 62 I HN 0.626 nan 8.210 nan 0.000 0.445 63 E N 6.472 126.530 120.200 -0.237 0.000 2.301 63 E HA 0.381 4.723 4.350 -0.014 0.000 0.275 63 E C -0.842 175.625 176.600 -0.222 0.000 1.030 63 E CA -0.531 55.740 56.400 -0.214 0.000 0.852 63 E CB 0.997 30.599 29.700 -0.164 0.000 1.060 63 E HN 0.304 nan 8.360 nan 0.000 0.401 64 K N 1.459 121.742 120.400 -0.194 0.000 2.433 64 K HA 0.414 4.725 4.320 -0.014 0.000 0.252 64 K C 0.150 176.700 176.600 -0.084 0.000 1.015 64 K CA -0.443 55.749 56.287 -0.158 0.000 0.860 64 K CB 1.559 33.953 32.500 -0.176 0.000 1.359 64 K HN 0.513 nan 8.250 nan 0.000 0.452 65 A N 0.922 123.723 122.820 -0.032 0.000 1.930 65 A HA -0.054 4.258 4.320 -0.014 0.000 0.217 65 A C 0.378 177.956 177.584 -0.009 0.000 1.175 65 A CA 1.524 53.554 52.037 -0.011 0.000 0.627 65 A CB 0.045 19.058 19.000 0.021 0.000 0.815 65 A HN 0.485 nan 8.150 nan 0.000 0.443 66 K N -0.587 119.822 120.400 0.014 0.000 2.375 66 K HA 0.449 4.760 4.320 -0.014 0.000 0.249 66 K C -3.068 173.499 176.600 -0.055 0.000 0.942 66 K CA -2.573 53.712 56.287 -0.003 0.000 0.806 66 K CB 1.947 34.493 32.500 0.076 0.000 1.227 66 K HN -0.116 nan 8.250 nan 0.000 0.430 67 P HA -0.026 nan 4.420 nan 0.000 0.264 67 P C -0.573 176.667 177.300 -0.099 0.000 1.183 67 P CA -0.142 62.735 63.100 -0.372 0.000 0.763 67 P CB 0.327 31.368 31.700 -1.097 0.000 0.807 68 I N 3.636 124.270 120.570 0.106 0.000 2.342 68 I HA 0.166 4.327 4.170 -0.014 0.000 0.291 68 I C 1.555 177.913 176.117 0.401 0.000 1.010 68 I CA -0.207 61.254 61.300 0.269 0.000 1.308 68 I CB 0.525 38.649 38.000 0.207 0.000 1.400 68 I HN 0.453 nan 8.210 nan 0.000 0.488 69 K N 4.355 124.971 120.400 0.360 0.000 2.202 69 K HA 0.178 4.490 4.320 -0.014 0.000 0.201 69 K C 0.334 177.050 176.600 0.192 0.000 1.051 69 K CA 1.019 57.437 56.287 0.217 0.000 0.977 69 K CB 0.166 32.614 32.500 -0.086 0.000 0.792 69 K HN 0.945 nan 8.250 nan 0.000 0.469 70 C N -2.635 116.761 119.300 0.161 0.000 3.285 70 C HA 0.933 5.384 4.460 -0.014 0.000 0.325 70 C C 0.076 175.135 174.990 0.114 0.000 1.304 70 C CA -0.690 58.407 59.018 0.132 0.000 1.319 70 C CB 1.275 29.064 27.740 0.082 0.000 1.640 70 C HN 0.350 nan 8.230 nan 0.000 0.477 71 G N -0.423 108.431 108.800 0.089 0.000 2.727 71 G HA2 0.878 4.829 3.960 -0.014 0.000 0.289 71 G HA3 0.878 4.829 3.960 -0.014 0.000 0.289 71 G C -1.340 173.563 174.900 0.006 0.000 1.418 71 G CA -0.144 44.976 45.100 0.034 0.000 0.818 71 G HN 1.524 nan 8.290 nan 0.000 0.486 72 T N -1.085 113.417 114.554 -0.086 0.000 3.087 72 T HA 0.430 4.772 4.350 -0.014 0.000 0.351 72 T C -0.972 173.634 174.700 -0.156 0.000 1.520 72 T CA -0.432 61.656 62.100 -0.020 0.000 1.111 72 T CB 0.878 69.807 68.868 0.101 0.000 1.353 72 T HN 0.314 nan 8.240 nan 0.000 0.481 73 F N 2.153 122.212 119.950 0.182 0.000 2.727 73 F HA 0.317 4.834 4.527 -0.017 0.000 0.302 73 F C 2.283 178.169 175.800 0.143 0.000 1.097 73 F CA 0.190 58.290 58.000 0.167 0.000 1.330 73 F CB 0.287 39.391 39.000 0.173 0.000 1.084 73 F HN 0.736 nan 8.300 nan 0.000 0.578 74 G N -0.048 108.920 108.800 0.280 0.000 2.498 74 G HA2 -0.075 3.877 3.960 -0.014 0.000 0.219 74 G HA3 -0.075 3.877 3.960 -0.014 0.000 0.219 74 G C 1.609 176.604 174.900 0.158 0.000 1.119 74 G CA 0.833 46.068 45.100 0.224 0.000 0.766 74 G HN 0.381 nan 8.290 nan 0.000 0.552 75 A N -0.890 122.020 122.820 0.150 0.000 2.348 75 A HA 0.488 4.800 4.320 -0.014 0.000 0.224 75 A C 1.119 178.760 177.584 0.096 0.000 1.227 75 A CA 0.493 52.587 52.037 0.095 0.000 0.885 75 A CB 0.153 19.201 19.000 0.081 0.000 0.933 75 A HN 0.243 nan 8.150 nan 0.000 0.506 76 T N 0.150 114.790 114.554 0.144 0.000 2.927 76 T HA 0.485 4.827 4.350 -0.014 0.000 0.281 76 T C 0.569 175.307 174.700 0.064 0.000 0.998 76 T CA 0.313 62.489 62.100 0.128 0.000 1.019 76 T CB 0.836 69.842 68.868 0.231 0.000 1.061 76 T HN 0.507 nan 8.240 nan 0.000 0.518 77 S N 1.184 116.878 115.700 -0.010 0.000 2.713 77 S HA 0.585 5.046 4.470 -0.014 0.000 0.283 77 S C 2.007 176.580 174.600 -0.045 0.000 1.161 77 S CA -0.296 57.887 58.200 -0.029 0.000 0.999 77 S CB 0.476 63.644 63.200 -0.052 0.000 1.039 77 S HN 0.911 nan 8.310 nan 0.000 0.548 78 L N 0.526 121.728 121.223 -0.035 0.000 2.042 78 L HA -0.017 4.315 4.340 -0.014 0.000 0.210 78 L C 2.765 179.599 176.870 -0.060 0.000 1.076 78 L CA 2.551 57.367 54.840 -0.039 0.000 0.749 78 L CB -2.179 nan 42.059 nan 0.000 0.893 78 L HN 1.007 nan 8.230 nan 0.000 0.432 79 Q N -1.822 117.935 119.800 -0.072 0.000 2.378 79 Q HA -0.146 4.186 4.340 -0.014 0.000 0.205 79 Q C 2.187 178.110 176.000 -0.127 0.000 0.954 79 Q CA 1.317 57.076 55.803 -0.073 0.000 0.901 79 Q CB 0.316 29.022 28.738 -0.052 0.000 0.981 79 Q HN 0.904 nan 8.270 nan 0.000 0.483 80 Q N -0.487 119.166 119.800 -0.244 0.000 2.387 80 Q HA 0.128 4.460 4.340 -0.014 0.000 0.208 80 Q C -0.204 175.556 176.000 -0.400 0.000 0.935 80 Q CA -0.176 55.289 55.803 -0.564 0.000 0.891 80 Q CB 0.561 28.646 28.738 -1.089 0.000 1.007 80 Q HN 0.137 nan 8.270 nan 0.000 0.548 81 R N 1.059 121.453 120.500 -0.177 0.000 3.109 81 R HA -0.187 4.144 4.340 -0.014 0.000 0.241 81 R C -1.305 175.212 176.300 0.361 0.000 0.882 81 R CA 0.118 56.259 56.100 0.069 0.000 0.604 81 R CB -1.482 28.822 30.300 0.006 0.000 1.040 81 R HN 0.169 nan 8.270 nan 0.000 0.480 82 Y N 0.086 120.580 120.300 0.324 0.000 2.299 82 Y HA 0.245 4.786 4.550 -0.015 0.000 0.326 82 Y C 0.716 176.770 175.900 0.256 0.000 1.164 82 Y CA -1.475 56.800 58.100 0.292 0.000 1.234 82 Y CB 0.648 39.211 38.460 0.171 0.000 1.219 82 Y HN 0.169 nan 8.280 nan 0.000 0.497 83 L N 3.610 125.028 121.223 0.325 0.000 2.283 83 L HA 0.601 4.932 4.340 -0.014 0.000 0.287 83 L C 0.060 176.959 176.870 0.047 0.000 1.073 83 L CA -0.523 54.248 54.840 -0.115 0.000 0.822 83 L CB -0.126 41.885 42.059 -0.080 0.000 1.186 83 L HN 0.692 nan 8.230 nan 0.000 0.436 84 A N 3.845 126.630 122.820 -0.059 0.000 2.409 84 A HA 0.594 4.905 4.320 -0.014 0.000 0.267 84 A C 0.256 177.840 177.584 0.001 0.000 1.127 84 A CA 0.218 52.226 52.037 -0.047 0.000 0.795 84 A CB -0.219 18.751 19.000 -0.051 0.000 1.061 84 A HN 0.808 nan 8.150 nan 0.000 0.502 85 T N -0.035 114.552 114.554 0.054 0.000 2.907 85 T HA 0.748 5.090 4.350 -0.014 0.000 0.292 85 T C -0.044 174.700 174.700 0.074 0.000 1.043 85 T CA -0.119 62.063 62.100 0.138 0.000 1.003 85 T CB 1.909 70.980 68.868 0.338 0.000 1.084 85 T HN 1.185 nan 8.240 nan 0.000 0.483 86 G N 1.588 110.440 108.800 0.087 0.000 2.417 86 G HA2 0.583 4.535 3.960 -0.014 0.000 0.320 86 G HA3 0.583 4.535 3.960 -0.014 0.000 0.320 86 G C -0.913 174.066 174.900 0.132 0.000 1.204 86 G CA -0.774 44.360 45.100 0.056 0.000 0.923 86 G HN 0.963 nan 8.290 nan 0.000 0.466 87 D N 0.604 121.097 120.400 0.155 0.000 2.592 87 D HA 0.374 5.006 4.640 -0.014 0.000 0.259 87 D C 0.411 176.883 176.300 0.286 0.000 1.144 87 D CA -1.179 52.988 54.000 0.278 0.000 1.080 87 D CB 0.624 41.599 40.800 0.291 0.000 1.225 87 D HN 0.140 nan 8.370 nan 0.000 0.619 88 F N -0.441 119.516 119.950 0.012 0.000 2.502 88 F HA 0.236 4.757 4.527 -0.010 0.000 0.298 88 F C 2.315 178.121 175.800 0.009 0.000 1.111 88 F CA 0.854 58.846 58.000 -0.013 0.000 1.445 88 F CB -0.367 38.622 39.000 -0.019 0.000 1.081 88 F HN 0.570 nan 8.300 nan 0.000 0.558 89 G N -1.394 107.529 108.800 0.205 0.000 3.284 89 G HA2 0.377 4.329 3.960 -0.014 0.000 0.236 89 G HA3 0.377 4.329 3.960 -0.014 0.000 0.236 89 G C 1.370 176.323 174.900 0.089 0.000 1.158 89 G CA 0.211 45.387 45.100 0.127 0.000 0.774 89 G HN 0.534 nan 8.290 nan 0.000 0.545 90 G N 0.079 108.927 108.800 0.080 0.000 2.143 90 G HA2 -0.263 3.688 3.960 -0.014 0.000 0.249 90 G HA3 -0.263 3.688 3.960 -0.014 0.000 0.249 90 G C 0.087 175.006 174.900 0.032 0.000 0.981 90 G CA -0.186 44.965 45.100 0.085 0.000 0.665 90 G HN 0.481 nan 8.290 nan 0.000 0.528 91 N N 0.014 118.694 118.700 -0.033 0.000 2.479 91 N HA 0.519 5.250 4.740 -0.014 0.000 0.285 91 N C -0.418 174.890 175.510 -0.338 0.000 1.075 91 N CA -0.390 52.519 53.050 -0.236 0.000 0.967 91 N CB 2.264 40.565 38.487 -0.310 0.000 1.137 91 N HN 0.344 nan 8.380 nan 0.000 0.472 92 L N 2.456 123.387 121.223 -0.487 0.000 2.287 92 L HA 0.398 4.730 4.340 -0.014 0.000 0.287 92 L C -0.999 175.512 176.870 -0.600 0.000 1.022 92 L CA -0.311 54.252 54.840 -0.462 0.000 0.814 92 L CB 0.402 42.127 42.059 -0.556 0.000 1.217 92 L HN 0.529 nan 8.230 nan 0.000 0.420 93 H N 4.551 123.457 119.070 -0.273 0.000 2.690 93 H HA 0.650 5.198 4.556 -0.013 0.000 0.368 93 H C -0.844 174.084 175.328 -0.667 0.000 1.150 93 H CA -0.691 55.004 56.048 -0.588 0.000 1.174 93 H CB 2.084 31.279 29.762 -0.944 0.000 1.684 93 H HN 0.559 nan 8.280 nan 0.000 0.538 94 I N 2.237 122.472 120.570 -0.558 0.000 2.433 94 I HA 0.231 4.392 4.170 -0.014 0.000 0.292 94 I C -1.022 174.749 176.117 -0.576 0.000 1.001 94 I CA -0.487 60.559 61.300 -0.422 0.000 1.119 94 I CB 1.443 39.322 38.000 -0.203 0.000 1.289 94 I HN 0.424 nan 8.210 nan 0.000 0.438 95 W N 4.573 125.827 121.300 -0.077 0.000 2.785 95 W HA 0.351 5.009 4.660 -0.003 0.000 0.333 95 W C -0.061 176.391 176.519 -0.111 0.000 1.062 95 W CA -0.709 56.571 57.345 -0.107 0.000 1.233 95 W CB 1.316 30.762 29.460 -0.022 0.000 1.413 95 W HN 0.345 nan 8.180 nan 0.000 0.489 96 N N 3.364 122.123 118.700 0.098 0.000 2.420 96 N HA 0.160 4.891 4.740 -0.014 0.000 0.249 96 N C 0.408 176.066 175.510 0.247 0.000 1.033 96 N CA -0.014 53.177 53.050 0.234 0.000 0.944 96 N CB 0.967 39.538 38.487 0.139 0.000 1.113 96 N HN 0.625 nan 8.380 nan 0.000 0.502 97 L N 2.678 124.068 121.223 0.279 0.000 2.191 97 L HA -0.125 4.206 4.340 -0.014 0.000 0.212 97 L C 1.651 178.577 176.870 0.093 0.000 1.103 97 L CA 1.155 56.091 54.840 0.160 0.000 0.769 97 L CB -0.088 42.084 42.059 0.188 0.000 0.908 97 L HN 0.629 nan 8.230 nan 0.000 0.438 98 E N 0.144 120.418 120.200 0.124 0.000 2.285 98 E HA 0.037 4.378 4.350 -0.014 0.000 0.194 98 E C 0.780 177.417 176.600 0.062 0.000 0.997 98 E CA 0.687 57.136 56.400 0.082 0.000 0.845 98 E CB 0.114 29.873 29.700 0.097 0.000 0.782 98 E HN 0.396 nan 8.360 nan 0.000 0.491 99 A N 1.961 124.828 122.820 0.079 0.000 3.307 99 A HA 0.245 4.557 4.320 -0.014 0.000 0.289 99 A C -2.351 175.271 177.584 0.064 0.000 1.138 99 A CA -0.869 51.202 52.037 0.057 0.000 0.860 99 A CB 0.516 19.556 19.000 0.066 0.000 1.318 99 A HN -0.061 nan 8.150 nan 0.000 0.551 100 P HA 0.136 nan 4.420 nan 0.000 0.261 100 P C 0.780 178.067 177.300 -0.022 0.000 1.352 100 P CA 0.254 63.360 63.100 0.010 0.000 0.891 100 P CB 0.835 32.427 31.700 -0.181 0.000 1.383 101 E N 0.422 120.625 120.200 0.005 0.000 2.077 101 E HA -0.070 4.272 4.350 -0.014 0.000 0.193 101 E C 0.670 177.321 176.600 0.084 0.000 0.989 101 E CA 1.050 57.450 56.400 0.000 0.000 0.800 101 E CB -0.195 29.503 29.700 -0.003 0.000 0.746 101 E HN 0.181 nan 8.360 nan 0.000 0.452 102 M N 1.008 120.685 119.600 0.129 0.000 2.321 102 M HA 0.388 4.859 4.480 -0.014 0.000 0.315 102 M C -2.511 173.888 176.300 0.165 0.000 1.052 102 M CA -2.653 52.725 55.300 0.130 0.000 0.936 102 M CB 1.949 34.576 32.600 0.045 0.000 1.639 102 M HN -0.193 nan 8.290 nan 0.000 0.433 103 P HA 0.069 nan 4.420 nan 0.000 0.275 103 P C 0.416 177.593 177.300 -0.205 0.000 1.227 103 P CA -0.325 62.593 63.100 -0.305 0.000 0.781 103 P CB 1.015 32.257 31.700 -0.762 0.000 0.906 104 V N 1.523 121.284 119.914 -0.256 0.000 2.490 104 V HA -0.148 3.963 4.120 -0.014 0.000 0.250 104 V C 0.745 176.799 176.094 -0.067 0.000 1.061 104 V CA 1.684 63.864 62.300 -0.199 0.000 1.064 104 V CB -1.156 30.428 31.823 -0.398 0.000 0.670 104 V HN 0.607 nan 8.190 nan 0.000 0.461 105 Y N -1.184 118.950 120.300 -0.277 0.000 2.479 105 Y HA 0.609 5.149 4.550 -0.015 0.000 0.338 105 Y C -0.618 175.124 175.900 -0.263 0.000 1.055 105 Y CA -0.718 57.251 58.100 -0.219 0.000 1.023 105 Y CB 2.114 40.463 38.460 -0.185 0.000 1.287 105 Y HN -0.179 nan 8.280 nan 0.000 0.447 106 S N 4.485 119.965 115.700 -0.367 0.000 2.614 106 S HA 0.757 5.218 4.470 -0.014 0.000 0.275 106 S C -2.293 172.063 174.600 -0.406 0.000 1.161 106 S CA -0.570 57.482 58.200 -0.246 0.000 0.969 106 S CB 1.222 64.375 63.200 -0.078 0.000 1.059 106 S HN 0.766 nan 8.310 nan 0.000 0.482 107 V N 3.541 123.220 119.914 -0.391 0.000 2.777 107 V HA 0.784 4.895 4.120 -0.014 0.000 0.306 107 V C -0.209 175.698 176.094 -0.312 0.000 1.112 107 V CA -0.384 61.709 62.300 -0.344 0.000 0.917 107 V CB 1.567 33.156 31.823 -0.391 0.000 1.018 107 V HN 0.973 nan 8.190 nan 0.000 0.426 108 K N 3.737 124.032 120.400 -0.175 0.000 2.081 108 K HA 0.445 4.756 4.320 -0.014 0.000 0.230 108 K C 1.214 177.767 176.600 -0.077 0.000 1.199 108 K CA 0.371 56.594 56.287 -0.107 0.000 1.130 108 K CB -0.221 32.255 32.500 -0.039 0.000 1.386 108 K HN 1.395 nan 8.250 nan 0.000 0.280 109 G N 0.550 109.262 108.800 -0.147 0.000 2.443 109 G HA2 -0.063 3.888 3.960 -0.014 0.000 0.219 109 G HA3 -0.063 3.888 3.960 -0.014 0.000 0.219 109 G C 0.596 175.398 174.900 -0.163 0.000 1.131 109 G CA 0.467 45.521 45.100 -0.076 0.000 0.775 109 G HN 0.776 nan 8.290 nan 0.000 0.547 110 H N -1.717 117.409 119.070 0.094 0.000 2.928 110 H HA 0.338 4.885 4.556 -0.015 0.000 0.371 110 H C 0.062 175.418 175.328 0.046 0.000 1.186 110 H CA -0.650 55.449 56.048 0.084 0.000 1.134 110 H CB 1.955 31.761 29.762 0.074 0.000 1.824 110 H HN -0.003 nan 8.280 nan 0.000 0.554 111 K N 0.258 120.764 120.400 0.176 0.000 2.400 111 K HA 0.086 4.397 4.320 -0.014 0.000 0.194 111 K C 0.191 176.842 176.600 0.086 0.000 1.033 111 K CA 0.591 56.940 56.287 0.103 0.000 1.021 111 K CB 0.761 33.311 32.500 0.083 0.000 0.808 111 K HN 0.433 nan 8.250 nan 0.000 0.505 112 E N 0.043 120.297 120.200 0.090 0.000 2.446 112 E HA 0.195 4.537 4.350 -0.014 0.000 0.269 112 E C -0.730 175.872 176.600 0.003 0.000 0.977 112 E CA -0.978 55.445 56.400 0.038 0.000 0.854 112 E CB 1.311 31.021 29.700 0.018 0.000 1.545 112 E HN -0.037 nan 8.360 nan 0.000 0.448 113 I N 2.023 122.551 120.570 -0.070 0.000 2.906 113 I HA -0.106 4.055 4.170 -0.014 0.000 0.301 113 I C -0.018 175.996 176.117 -0.171 0.000 1.221 113 I CA 0.288 61.485 61.300 -0.171 0.000 1.435 113 I CB 0.095 37.844 38.000 -0.419 0.000 1.345 113 I HN 0.327 nan 8.210 nan 0.000 0.558 114 I N 8.899 129.386 120.570 -0.138 0.000 2.483 114 I HA -0.033 4.128 4.170 -0.014 0.000 0.291 114 I C 1.166 177.179 176.117 -0.173 0.000 1.112 114 I CA -0.049 61.154 61.300 -0.160 0.000 1.350 114 I CB -0.098 37.862 38.000 -0.067 0.000 1.419 114 I HN 0.679 nan 8.210 nan 0.000 0.523 115 N N 4.976 123.569 118.700 -0.178 0.000 2.300 115 N HA 0.061 4.792 4.740 -0.014 0.000 0.179 115 N C 0.345 175.802 175.510 -0.087 0.000 1.016 115 N CA 0.535 53.490 53.050 -0.158 0.000 0.876 115 N CB 0.330 38.755 38.487 -0.104 0.000 0.979 115 N HN 0.708 nan 8.380 nan 0.000 0.432 116 A N -0.151 122.630 122.820 -0.065 0.000 2.594 116 A HA 0.743 5.055 4.320 -0.014 0.000 0.295 116 A C -1.405 176.172 177.584 -0.013 0.000 1.071 116 A CA -0.511 51.513 52.037 -0.022 0.000 0.685 116 A CB 1.696 20.684 19.000 -0.021 0.000 1.285 116 A HN 0.064 nan 8.150 nan 0.000 0.405 117 I N 0.545 121.126 120.570 0.018 0.000 2.787 117 I HA 0.550 4.711 4.170 -0.014 0.000 0.294 117 I C -2.199 173.953 176.117 0.059 0.000 1.365 117 I CA -0.239 61.083 61.300 0.038 0.000 1.029 117 I CB 2.222 40.252 38.000 0.050 0.000 1.313 117 I HN 0.774 nan 8.210 nan 0.000 0.431 118 D N 3.471 123.913 120.400 0.070 0.000 2.570 118 D HA 0.784 5.415 4.640 -0.014 0.000 0.244 118 D C -1.074 175.430 176.300 0.340 0.000 1.178 118 D CA -0.176 53.921 54.000 0.160 0.000 0.881 118 D CB 2.718 43.573 40.800 0.092 0.000 1.453 118 D HN 0.756 nan 8.370 nan 0.000 0.447 119 G N 0.593 109.652 108.800 0.431 0.000 2.620 119 G HA2 0.681 4.632 3.960 -0.014 0.000 0.301 119 G HA3 0.681 4.632 3.960 -0.014 0.000 0.301 119 G C -1.377 173.698 174.900 0.292 0.000 1.347 119 G CA -0.441 44.892 45.100 0.388 0.000 0.971 119 G HN 0.485 nan 8.290 nan 0.000 0.488 120 I N 0.159 120.700 120.570 -0.050 0.000 2.994 120 I HA 0.606 4.767 4.170 -0.014 0.000 0.306 120 I C 0.982 176.981 176.117 -0.197 0.000 1.195 120 I CA 0.354 61.521 61.300 -0.222 0.000 1.001 120 I CB 2.234 39.900 38.000 -0.558 0.000 1.244 120 I HN 1.246 nan 8.210 nan 0.000 0.437 121 G N 3.447 112.175 108.800 -0.119 0.000 2.268 121 G HA2 -0.198 3.753 3.960 -0.014 0.000 0.240 121 G HA3 -0.198 3.753 3.960 -0.014 0.000 0.240 121 G C 0.498 175.382 174.900 -0.027 0.000 1.010 121 G CA 0.025 45.075 45.100 -0.084 0.000 0.618 121 G HN 1.117 nan 8.290 nan 0.000 0.516 122 G N -1.769 107.034 108.800 0.004 0.000 2.588 122 G HA2 0.633 4.584 3.960 -0.014 0.000 0.281 122 G HA3 0.633 4.584 3.960 -0.014 0.000 0.281 122 G C 1.565 176.490 174.900 0.042 0.000 1.236 122 G CA 1.734 46.854 45.100 0.034 0.000 0.969 122 G HN 2.126 nan 8.290 nan 0.000 0.504 123 L N -1.107 120.143 121.223 0.044 0.000 4.491 123 L HA 0.005 4.337 4.340 -0.014 0.000 0.433 123 L C 2.405 179.291 176.870 0.026 0.000 1.135 123 L CA 2.320 57.184 54.840 0.041 0.000 0.971 123 L CB -1.861 40.239 42.059 0.070 0.000 1.949 123 L HN 3.013 nan 8.230 nan 0.000 0.953 124 G N -1.927 106.883 108.800 0.016 0.000 2.143 124 G HA2 -0.086 3.865 3.960 -0.014 0.000 0.248 124 G HA3 -0.086 3.865 3.960 -0.014 0.000 0.248 124 G C 0.143 175.050 174.900 0.011 0.000 0.991 124 G CA 0.357 45.462 45.100 0.008 0.000 0.689 124 G HN 2.051 nan 8.290 nan 0.000 0.522 125 I N 0.762 121.342 120.570 0.017 0.000 2.355 125 I HA 0.577 4.738 4.170 -0.014 0.000 0.288 125 I C 0.829 176.944 176.117 -0.004 0.000 0.999 125 I CA -0.137 61.174 61.300 0.019 0.000 1.163 125 I CB 1.365 39.393 38.000 0.045 0.000 1.316 125 I HN 0.882 nan 8.210 nan 0.000 0.454 126 G N 4.585 113.377 108.800 -0.013 0.000 3.172 126 G HA2 -0.121 3.830 3.960 -0.014 0.000 0.686 126 G HA3 -0.121 3.830 3.960 -0.014 0.000 0.686 126 G C -0.564 174.304 174.900 -0.054 0.000 1.009 126 G CA -0.986 44.086 45.100 -0.046 0.000 0.787 126 G HN 0.559 nan 8.290 nan 0.000 0.559 127 E N 0.362 120.529 120.200 -0.055 0.000 2.418 127 E HA 0.552 4.894 4.350 -0.014 0.000 0.261 127 E C 1.094 177.639 176.600 -0.091 0.000 1.070 127 E CA 1.175 57.536 56.400 -0.065 0.000 0.931 127 E CB 1.046 30.702 29.700 -0.073 0.000 0.954 127 E HN 2.277 nan 8.360 nan 0.000 0.439 128 G N -0.024 108.731 108.800 -0.076 0.000 2.662 128 G HA2 0.113 4.064 3.960 -0.014 0.000 0.686 128 G HA3 0.113 4.064 3.960 -0.014 0.000 0.686 128 G C -0.200 174.659 174.900 -0.070 0.000 1.271 128 G CA -0.495 44.558 45.100 -0.079 0.000 0.816 128 G HN 0.699 nan 8.290 nan 0.000 0.608 129 A N 1.369 124.155 122.820 -0.057 0.000 2.507 129 A HA 0.606 4.917 4.320 -0.014 0.000 0.235 129 A C -1.442 176.105 177.584 -0.062 0.000 1.070 129 A CA 0.220 52.232 52.037 -0.042 0.000 0.768 129 A CB -0.340 18.646 19.000 -0.023 0.000 1.011 129 A HN 0.739 nan 8.150 nan 0.000 0.502 130 P HA 0.259 nan 4.420 nan 0.000 0.268 130 P C -0.561 176.716 177.300 -0.039 0.000 1.204 130 P CA 0.386 63.457 63.100 -0.048 0.000 0.768 130 P CB 0.539 32.234 31.700 -0.008 0.000 0.842 131 E N 1.894 122.051 120.200 -0.072 0.000 2.340 131 E HA 0.536 4.877 4.350 -0.014 0.000 0.273 131 E C -0.640 176.086 176.600 0.211 0.000 0.891 131 E CA -0.763 55.660 56.400 0.039 0.000 0.757 131 E CB 2.011 31.721 29.700 0.018 0.000 1.231 131 E HN 0.312 nan 8.360 nan 0.000 0.439 132 I N 1.773 122.551 120.570 0.348 0.000 2.441 132 I HA 0.378 4.539 4.170 -0.014 0.000 0.295 132 I C -0.693 175.726 176.117 0.503 0.000 0.994 132 I CA -1.078 60.479 61.300 0.428 0.000 1.144 132 I CB 1.933 40.058 38.000 0.208 0.000 1.314 132 I HN 0.176 nan 8.210 nan 0.000 0.445 133 V N 5.648 125.732 119.914 0.283 0.000 2.495 133 V HA 0.649 4.760 4.120 -0.014 0.000 0.298 133 V C -0.218 175.945 176.094 0.115 0.000 1.031 133 V CA -0.023 62.306 62.300 0.050 0.000 0.871 133 V CB 2.094 33.614 31.823 -0.506 0.000 0.988 133 V HN 0.889 nan 8.190 nan 0.000 0.432 134 T N 2.994 117.699 114.554 0.252 0.000 2.841 134 T HA 0.820 5.161 4.350 -0.014 0.000 0.283 134 T C -0.108 174.643 174.700 0.085 0.000 1.000 134 T CA -0.318 61.909 62.100 0.212 0.000 0.977 134 T CB 1.592 70.725 68.868 0.442 0.000 0.979 134 T HN 1.150 nan 8.240 nan 0.000 0.446 135 G N 0.481 109.231 108.800 -0.085 0.000 2.530 135 G HA2 0.571 4.523 3.960 -0.014 0.000 0.316 135 G HA3 0.571 4.523 3.960 -0.014 0.000 0.316 135 G C -0.909 173.822 174.900 -0.281 0.000 1.298 135 G CA -0.716 44.282 45.100 -0.171 0.000 0.948 135 G HN 0.899 nan 8.290 nan 0.000 0.486 136 S N 0.931 116.422 115.700 -0.348 0.000 2.600 136 S HA 0.426 4.887 4.470 -0.014 0.000 0.300 136 S C 1.414 175.954 174.600 -0.099 0.000 1.087 136 S CA -0.667 57.338 58.200 -0.325 0.000 0.965 136 S CB 1.877 64.713 63.200 -0.606 0.000 1.089 136 S HN 0.655 nan 8.310 nan 0.000 0.496 137 R N 1.853 122.317 120.500 -0.060 0.000 2.170 137 R HA -0.122 4.209 4.340 -0.014 0.000 0.242 137 R C 1.201 177.521 176.300 0.035 0.000 1.145 137 R CA 2.772 58.881 56.100 0.015 0.000 0.984 137 R CB -0.853 29.439 30.300 -0.013 0.000 0.869 137 R HN 0.824 nan 8.270 nan 0.000 0.455 138 D N -1.231 119.188 120.400 0.031 0.000 2.403 138 D HA 0.010 4.642 4.640 -0.014 0.000 0.227 138 D C 1.149 177.501 176.300 0.086 0.000 0.995 138 D CA 1.005 55.047 54.000 0.071 0.000 0.928 138 D CB -0.325 40.543 40.800 0.114 0.000 0.887 138 D HN 0.422 nan 8.370 nan 0.000 0.529 139 G N -0.579 108.277 108.800 0.093 0.000 2.179 139 G HA2 -0.250 3.701 3.960 -0.014 0.000 0.260 139 G HA3 -0.250 3.701 3.960 -0.014 0.000 0.260 139 G C 0.412 175.421 174.900 0.182 0.000 0.977 139 G CA 0.680 45.867 45.100 0.146 0.000 0.641 139 G HN 0.904 nan 8.290 nan 0.000 0.533 140 T N -2.345 112.303 114.554 0.156 0.000 2.940 140 T HA 0.750 5.091 4.350 -0.014 0.000 0.288 140 T C -0.474 174.331 174.700 0.175 0.000 1.033 140 T CA -0.526 61.677 62.100 0.173 0.000 1.033 140 T CB 2.997 71.981 68.868 0.193 0.000 1.079 140 T HN 0.824 nan 8.240 nan 0.000 0.496 141 V N 2.330 122.318 119.914 0.122 0.000 2.444 141 V HA 0.534 4.645 4.120 -0.014 0.000 0.294 141 V C -0.318 175.789 176.094 0.021 0.000 1.022 141 V CA -0.808 61.536 62.300 0.073 0.000 0.850 141 V CB 1.526 33.349 31.823 -0.001 0.000 0.992 141 V HN 0.904 nan 8.190 nan 0.000 0.426 142 K N 3.431 123.895 120.400 0.107 0.000 2.318 142 K HA 0.813 5.124 4.320 -0.014 0.000 0.249 142 K C -1.370 175.056 176.600 -0.290 0.000 0.942 142 K CA -0.819 55.356 56.287 -0.186 0.000 0.808 142 K CB 2.859 35.152 32.500 -0.345 0.000 1.189 142 K HN 0.392 nan 8.250 nan 0.000 0.428 143 V N 2.021 121.644 119.914 -0.485 0.000 2.459 143 V HA 0.436 4.547 4.120 -0.014 0.000 0.295 143 V C -1.286 174.509 176.094 -0.499 0.000 1.029 143 V CA -0.799 61.339 62.300 -0.271 0.000 0.874 143 V CB 0.820 32.621 31.823 -0.036 0.000 0.985 143 V HN 0.672 nan 8.190 nan 0.000 0.438 144 W N 1.917 123.257 121.300 0.067 0.000 2.702 144 W HA 0.526 5.179 4.660 -0.012 0.000 0.331 144 W C -0.391 176.124 176.519 -0.007 0.000 1.049 144 W CA -0.536 56.821 57.345 0.019 0.000 1.230 144 W CB 1.258 30.698 29.460 -0.033 0.000 1.408 144 W HN 0.422 nan 8.180 nan 0.000 0.492 145 D N 3.567 124.090 120.400 0.206 0.000 2.392 145 D HA 0.266 4.897 4.640 -0.014 0.000 0.228 145 D C -1.662 174.689 176.300 0.085 0.000 1.074 145 D CA -2.297 51.768 54.000 0.109 0.000 0.838 145 D CB 2.240 43.090 40.800 0.083 0.000 1.067 145 D HN 0.007 nan 8.370 nan 0.000 0.511 146 P HA -0.063 nan 4.420 nan 0.000 0.223 146 P C 0.917 178.305 177.300 0.147 0.000 1.144 146 P CA 0.834 63.818 63.100 -0.192 0.000 0.783 146 P CB 0.263 31.858 31.700 -0.176 0.000 0.771 147 R N -0.888 119.693 120.500 0.135 0.000 2.236 147 R HA 0.004 4.336 4.340 -0.014 0.000 0.208 147 R C 1.289 177.692 176.300 0.172 0.000 1.036 147 R CA 0.427 56.614 56.100 0.144 0.000 1.001 147 R CB -0.236 30.118 30.300 0.090 0.000 0.896 147 R HN 0.302 nan 8.270 nan 0.000 0.464 148 Q N 1.498 121.432 119.800 0.225 0.000 2.400 148 Q HA 0.258 4.589 4.340 -0.014 0.000 0.255 148 Q C -0.770 175.417 176.000 0.313 0.000 1.008 148 Q CA -0.327 55.602 55.803 0.210 0.000 0.841 148 Q CB 1.079 29.916 28.738 0.165 0.000 1.220 148 Q HN 0.012 nan 8.270 nan 0.000 0.474 149 K N 2.681 123.175 120.400 0.156 0.000 2.230 149 K HA 0.104 4.415 4.320 -0.014 0.000 0.253 149 K C 0.379 176.994 176.600 0.025 0.000 1.008 149 K CA 0.659 56.917 56.287 -0.048 0.000 0.910 149 K CB -0.051 32.362 32.500 -0.146 0.000 0.994 149 K HN 0.934 nan 8.250 nan 0.000 0.495 150 D N -1.146 119.221 120.400 -0.056 0.000 3.821 150 D HA -0.145 4.486 4.640 -0.014 0.000 0.204 150 D C -0.370 176.058 176.300 0.214 0.000 1.303 150 D CA 2.318 56.343 54.000 0.041 0.000 2.340 150 D CB -1.056 39.746 40.800 0.004 0.000 1.233 150 D HN 0.865 nan 8.370 nan 0.000 0.420 151 D N 1.872 122.401 120.400 0.216 0.000 2.350 151 D HA 0.403 5.035 4.640 -0.014 0.000 0.245 151 D C -2.396 173.938 176.300 0.056 0.000 1.036 151 D CA -1.247 52.835 54.000 0.138 0.000 0.848 151 D CB 2.398 43.215 40.800 0.028 0.000 1.307 151 D HN 0.076 nan 8.370 nan 0.000 0.469 152 P HA 0.003 nan 4.420 nan 0.000 0.274 152 P C 1.061 178.149 177.300 -0.353 0.000 1.237 152 P CA -0.424 62.210 63.100 -0.776 0.000 0.793 152 P CB 1.163 31.998 31.700 -1.442 0.000 0.977 153 V N -2.203 117.545 119.914 -0.277 0.000 3.406 153 V HA 0.452 4.563 4.120 -0.014 0.000 0.263 153 V C 0.676 176.667 176.094 -0.173 0.000 1.172 153 V CA 0.855 63.063 62.300 -0.153 0.000 1.140 153 V CB -1.074 30.705 31.823 -0.073 0.000 0.784 153 V HN 0.702 nan 8.190 nan 0.000 0.467 154 A N 0.749 123.413 122.820 -0.261 0.000 2.589 154 A HA 0.767 5.079 4.320 -0.014 0.000 0.296 154 A C -1.370 176.032 177.584 -0.304 0.000 1.062 154 A CA -0.415 51.488 52.037 -0.224 0.000 0.686 154 A CB 1.740 20.645 19.000 -0.158 0.000 1.282 154 A HN 0.320 nan 8.150 nan 0.000 0.404 155 N N 0.887 119.431 118.700 -0.260 0.000 2.454 155 N HA 0.660 5.391 4.740 -0.014 0.000 0.291 155 N C -1.533 173.821 175.510 -0.261 0.000 1.079 155 N CA -0.228 52.668 53.050 -0.255 0.000 0.893 155 N CB 1.053 39.413 38.487 -0.213 0.000 1.512 155 N HN 0.563 nan 8.380 nan 0.000 0.497 156 M N 2.582 121.994 119.600 -0.314 0.000 2.125 156 M HA 0.427 4.899 4.480 -0.014 0.000 0.321 156 M C -0.744 175.426 176.300 -0.217 0.000 0.983 156 M CA -0.449 54.563 55.300 -0.480 0.000 0.934 156 M CB 1.659 33.540 32.600 -1.199 0.000 1.542 156 M HN 0.547 nan 8.290 nan 0.000 0.424 157 E N 2.595 122.725 120.200 -0.117 0.000 2.423 157 E HA 0.714 5.055 4.350 -0.014 0.000 0.280 157 E C -3.020 173.574 176.600 -0.010 0.000 1.030 157 E CA -1.873 54.516 56.400 -0.018 0.000 0.812 157 E CB 1.015 30.706 29.700 -0.014 0.000 1.313 157 E HN 0.242 nan 8.360 nan 0.000 0.456 158 P HA 0.088 nan 4.420 nan 0.000 0.272 158 P C -0.460 176.828 177.300 -0.020 0.000 1.240 158 P CA -0.665 62.421 63.100 -0.023 0.000 0.791 158 P CB 0.542 32.212 31.700 -0.049 0.000 0.978 159 V N 1.855 121.757 119.914 -0.019 0.000 2.999 159 V HA -0.089 4.022 4.120 -0.014 0.000 0.307 159 V C 1.799 177.882 176.094 -0.020 0.000 1.084 159 V CA 0.347 62.636 62.300 -0.018 0.000 1.155 159 V CB 0.581 32.394 31.823 -0.016 0.000 0.975 159 V HN 0.747 nan 8.190 nan 0.000 0.490 160 Q N 4.040 123.829 119.800 -0.017 0.000 2.197 160 Q HA -0.122 4.209 4.340 -0.014 0.000 0.207 160 Q C 1.610 177.601 176.000 -0.016 0.000 0.984 160 Q CA 2.031 57.824 55.803 -0.015 0.000 0.869 160 Q CB -0.575 28.154 28.738 -0.013 0.000 0.906 160 Q HN 0.914 nan 8.270 nan 0.000 0.426 161 G N 0.590 109.380 108.800 -0.017 0.000 2.712 161 G HA2 -0.118 3.834 3.960 -0.014 0.000 0.212 161 G HA3 -0.118 3.834 3.960 -0.014 0.000 0.212 161 G C 0.154 175.040 174.900 -0.023 0.000 1.142 161 G CA -0.109 44.980 45.100 -0.018 0.000 0.789 161 G HN 0.457 nan 8.290 nan 0.000 0.535 162 E N 0.750 120.933 120.200 -0.028 0.000 2.277 162 E HA 0.158 4.499 4.350 -0.014 0.000 0.274 162 E C -0.317 176.260 176.600 -0.038 0.000 1.022 162 E CA -0.853 55.525 56.400 -0.037 0.000 0.853 162 E CB 0.556 30.228 29.700 -0.047 0.000 1.086 162 E HN 0.038 nan 8.360 nan 0.000 0.397 163 N N 2.683 121.357 118.700 -0.044 0.000 2.479 163 N HA 0.044 4.775 4.740 -0.014 0.000 0.257 163 N C -0.701 174.780 175.510 -0.049 0.000 1.232 163 N CA -0.006 53.020 53.050 -0.040 0.000 0.920 163 N CB 0.691 39.152 38.487 -0.044 0.000 1.105 163 N HN 0.263 nan 8.380 nan 0.000 0.444 164 K N 2.330 122.713 120.400 -0.030 0.000 2.185 164 K HA 0.301 4.612 4.320 -0.014 0.000 0.271 164 K C 0.928 177.510 176.600 -0.029 0.000 1.013 164 K CA -0.252 56.022 56.287 -0.021 0.000 0.943 164 K CB 1.079 33.587 32.500 0.013 0.000 0.998 164 K HN 0.383 nan 8.250 nan 0.000 0.468 165 R N 0.523 121.002 120.500 -0.035 0.000 2.936 165 R HA 0.373 4.704 4.340 -0.014 0.000 0.218 165 R C -0.484 175.854 176.300 0.064 0.000 1.528 165 R CA -0.778 55.308 56.100 -0.024 0.000 1.005 165 R CB 0.299 30.541 30.300 -0.097 0.000 2.099 165 R HN 0.553 nan 8.270 nan 0.000 0.527 166 D N 0.192 120.634 120.400 0.070 0.000 2.492 166 D HA 0.147 4.778 4.640 -0.014 0.000 0.248 166 D C -1.218 175.114 176.300 0.055 0.000 1.101 166 D CA -0.440 53.615 54.000 0.092 0.000 0.840 166 D CB 1.352 42.228 40.800 0.128 0.000 1.209 166 D HN 0.395 nan 8.370 nan 0.000 0.524 167 C N 5.650 124.983 119.300 0.055 0.000 2.325 167 C HA 0.411 4.863 4.460 -0.014 0.000 0.347 167 C C 0.650 175.664 174.990 0.040 0.000 1.263 167 C CA -0.541 58.360 59.018 -0.196 0.000 1.806 167 C CB -0.876 26.685 27.740 -0.297 0.000 2.405 167 C HN 0.730 nan 8.230 nan 0.000 0.537 168 W N 3.155 124.299 121.300 -0.261 0.000 3.107 168 W HA 0.324 4.977 4.660 -0.012 0.000 0.293 168 W C 1.205 177.628 176.519 -0.161 0.000 1.239 168 W CA 0.107 57.347 57.345 -0.175 0.000 1.653 168 W CB -0.452 28.925 29.460 -0.139 0.000 1.068 168 W HN 0.718 nan 8.180 nan 0.000 0.615 169 T N 0.058 114.614 114.554 0.002 0.000 3.087 169 T HA 0.498 4.839 4.350 -0.014 0.000 0.351 169 T C -1.698 172.937 174.700 -0.108 0.000 1.520 169 T CA -0.426 61.658 62.100 -0.025 0.000 1.111 169 T CB 0.583 69.461 68.868 0.017 0.000 1.353 169 T HN -0.133 nan 8.240 nan 0.000 0.481 170 V N 0.808 120.679 119.914 -0.072 0.000 2.971 170 V HA 1.075 5.187 4.120 -0.014 0.000 0.309 170 V C -0.722 175.339 176.094 -0.055 0.000 1.130 170 V CA -0.743 61.503 62.300 -0.089 0.000 0.964 170 V CB 1.353 33.104 31.823 -0.120 0.000 1.029 170 V HN 1.522 nan 8.190 nan 0.000 0.427 171 A N 3.158 125.954 122.820 -0.039 0.000 2.465 171 A HA 0.838 5.149 4.320 -0.014 0.000 0.292 171 A C -1.267 176.427 177.584 0.185 0.000 1.041 171 A CA -0.381 51.703 52.037 0.078 0.000 0.718 171 A CB 1.172 20.227 19.000 0.093 0.000 1.266 171 A HN 0.816 nan 8.150 nan 0.000 0.403 172 F N 1.454 121.558 119.950 0.258 0.000 2.429 172 F HA 0.584 5.102 4.527 -0.015 0.000 0.348 172 F C 1.217 177.128 175.800 0.185 0.000 1.109 172 F CA 1.074 59.196 58.000 0.204 0.000 1.232 172 F CB 1.689 40.762 39.000 0.122 0.000 1.157 172 F HN 0.815 nan 8.300 nan 0.000 0.564 173 G N 0.955 109.827 108.800 0.119 0.000 2.721 173 G HA2 0.339 4.291 3.960 -0.014 0.000 0.296 173 G HA3 0.339 4.291 3.960 -0.014 0.000 0.296 173 G C -0.331 174.351 174.900 -0.363 0.000 1.383 173 G CA -0.796 43.963 45.100 -0.568 0.000 0.788 173 G HN 0.497 nan 8.290 nan 0.000 0.500 174 N N -1.866 116.595 118.700 -0.397 0.000 2.753 174 N HA -0.172 4.559 4.740 -0.014 0.000 0.251 174 N C 0.725 176.253 175.510 0.030 0.000 1.097 174 N CA 1.455 54.450 53.050 -0.091 0.000 0.786 174 N CB -0.998 37.441 38.487 -0.081 0.000 1.137 174 N HN 1.274 nan 8.380 nan 0.000 0.566 175 A N 0.309 123.114 122.820 -0.024 0.000 3.117 175 A HA 0.283 4.594 4.320 -0.014 0.000 0.255 175 A C 1.004 178.573 177.584 -0.025 0.000 1.583 175 A CA -0.033 51.957 52.037 -0.079 0.000 1.234 175 A CB -1.098 17.837 19.000 -0.110 0.000 1.076 175 A HN 0.568 nan 8.150 nan 0.000 0.653 176 Y N -0.799 119.458 120.300 -0.071 0.000 2.517 176 Y HA 0.226 4.767 4.550 -0.015 0.000 0.281 176 Y C 0.495 176.369 175.900 -0.042 0.000 1.125 176 Y CA -0.044 58.024 58.100 -0.053 0.000 1.283 176 Y CB -0.231 38.200 38.460 -0.049 0.000 1.042 176 Y HN 0.554 nan 8.280 nan 0.000 0.547 177 N N -1.575 116.911 118.700 -0.357 0.000 2.774 177 N HA 0.285 5.016 4.740 -0.014 0.000 0.264 177 N C 0.618 175.996 175.510 -0.221 0.000 1.415 177 N CA -0.144 52.763 53.050 -0.239 0.000 0.815 177 N CB 0.655 38.997 38.487 -0.242 0.000 1.514 177 N HN 0.002 nan 8.380 nan 0.000 0.523 178 Q N -1.674 118.040 119.800 -0.144 0.000 2.437 178 Q HA 0.087 4.419 4.340 -0.014 0.000 0.210 178 Q C 1.602 177.532 176.000 -0.117 0.000 0.972 178 Q CA 2.237 57.973 55.803 -0.112 0.000 0.903 178 Q CB -1.366 27.328 28.738 -0.074 0.000 0.967 178 Q HN 0.894 nan 8.270 nan 0.000 0.486 179 E N 0.025 120.137 120.200 -0.147 0.000 2.465 179 E HA 0.156 4.498 4.350 -0.014 0.000 0.209 179 E C 0.454 176.965 176.600 -0.148 0.000 0.951 179 E CA 0.109 56.437 56.400 -0.121 0.000 0.997 179 E CB 0.486 30.129 29.700 -0.096 0.000 1.025 179 E HN 0.551 nan 8.360 nan 0.000 0.500 180 E N 0.504 120.550 120.200 -0.257 0.000 2.200 180 E HA 0.618 4.960 4.350 -0.014 0.000 0.283 180 E C -0.595 175.884 176.600 -0.202 0.000 1.015 180 E CA -0.299 55.926 56.400 -0.292 0.000 0.819 180 E CB 1.484 30.770 29.700 -0.691 0.000 1.081 180 E HN 0.362 nan 8.360 nan 0.000 0.397 181 R N 1.386 121.833 120.500 -0.088 0.000 3.170 181 R HA 0.190 4.522 4.340 -0.014 0.000 0.257 181 R C -1.372 174.973 176.300 0.075 0.000 1.139 181 R CA -0.336 55.749 56.100 -0.024 0.000 1.158 181 R CB 0.632 30.908 30.300 -0.041 0.000 1.269 181 R HN 0.379 nan 8.270 nan 0.000 0.459 182 V N 0.776 120.754 119.914 0.107 0.000 3.019 182 V HA 0.857 4.968 4.120 -0.014 0.000 0.317 182 V C -0.970 175.311 176.094 0.312 0.000 1.094 182 V CA -0.621 61.795 62.300 0.194 0.000 1.000 182 V CB 2.231 34.150 31.823 0.160 0.000 1.060 182 V HN 0.367 nan 8.190 nan 0.000 0.443 183 V N 2.148 122.251 119.914 0.314 0.000 2.444 183 V HA 0.409 4.520 4.120 -0.014 0.000 0.294 183 V C -0.211 176.072 176.094 0.316 0.000 1.022 183 V CA -0.344 62.108 62.300 0.253 0.000 0.850 183 V CB 1.373 33.274 31.823 0.130 0.000 0.992 183 V HN 1.203 nan 8.190 nan 0.000 0.426 184 C N 5.709 125.174 119.300 0.275 0.000 2.295 184 C HA 0.868 5.319 4.460 -0.014 0.000 0.331 184 C C 0.595 175.609 174.990 0.040 0.000 1.280 184 C CA -0.276 58.825 59.018 0.139 0.000 1.746 184 C CB -0.163 27.577 27.740 0.000 0.000 2.328 184 C HN 1.018 nan 8.230 nan 0.000 0.521 185 A N 4.193 127.029 122.820 0.026 0.000 2.355 185 A HA 0.897 5.208 4.320 -0.014 0.000 0.324 185 A C -0.107 177.346 177.584 -0.219 0.000 1.117 185 A CA -0.229 51.746 52.037 -0.104 0.000 0.785 185 A CB 1.203 20.190 19.000 -0.021 0.000 1.254 185 A HN 1.261 nan 8.150 nan 0.000 0.453 186 G N -0.011 108.549 108.800 -0.401 0.000 2.495 186 G HA2 0.626 4.577 3.960 -0.014 0.000 0.318 186 G HA3 0.626 4.577 3.960 -0.014 0.000 0.318 186 G C -1.322 173.235 174.900 -0.571 0.000 1.257 186 G CA -0.348 44.564 45.100 -0.314 0.000 0.962 186 G HN 0.555 nan 8.290 nan 0.000 0.483 187 Y N -0.153 119.985 120.300 -0.270 0.000 2.602 187 Y HA 0.276 4.818 4.550 -0.014 0.000 0.342 187 Y C 1.378 176.800 175.900 -0.796 0.000 1.029 187 Y CA -0.971 56.867 58.100 -0.437 0.000 1.080 187 Y CB 1.883 40.160 38.460 -0.305 0.000 1.284 187 Y HN 0.592 nan 8.280 nan 0.000 0.485 188 D N -0.328 119.470 120.400 -1.004 0.000 2.271 188 D HA -0.216 4.415 4.640 -0.014 0.000 0.207 188 D C 0.625 176.544 176.300 -0.636 0.000 0.983 188 D CA 1.638 54.836 54.000 -1.337 0.000 0.878 188 D CB -0.410 39.905 40.800 -0.809 0.000 0.920 188 D HN 0.684 nan 8.370 nan 0.000 0.479 189 N N -0.611 117.868 118.700 -0.368 0.000 2.268 189 N HA 0.113 4.844 4.740 -0.014 0.000 0.204 189 N C 1.457 176.853 175.510 -0.189 0.000 1.124 189 N CA 0.611 53.525 53.050 -0.227 0.000 0.838 189 N CB 0.207 38.587 38.487 -0.178 0.000 0.994 189 N HN 0.339 nan 8.380 nan 0.000 0.489 190 G N 0.079 108.751 108.800 -0.213 0.000 2.176 190 G HA2 -0.248 3.703 3.960 -0.014 0.000 0.253 190 G HA3 -0.248 3.703 3.960 -0.014 0.000 0.253 190 G C -0.683 174.133 174.900 -0.141 0.000 0.979 190 G CA 0.072 45.080 45.100 -0.154 0.000 0.641 190 G HN 0.446 nan 8.290 nan 0.000 0.530 191 D N 0.405 120.726 120.400 -0.131 0.000 2.458 191 D HA 0.462 5.093 4.640 -0.014 0.000 0.243 191 D C 0.804 177.085 176.300 -0.031 0.000 1.146 191 D CA 0.576 54.498 54.000 -0.131 0.000 0.877 191 D CB 0.702 41.370 40.800 -0.220 0.000 1.176 191 D HN 0.394 nan 8.370 nan 0.000 0.461 192 I N 2.456 122.902 120.570 -0.207 0.000 2.466 192 I HA 0.289 4.450 4.170 -0.014 0.000 0.289 192 I C 0.033 175.890 176.117 -0.435 0.000 1.026 192 I CA -0.705 60.428 61.300 -0.278 0.000 1.078 192 I CB 1.457 39.189 38.000 -0.447 0.000 1.249 192 I HN -0.065 nan 8.210 nan 0.000 0.429 193 K N 6.198 126.433 120.400 -0.275 0.000 2.471 193 K HA 0.560 4.871 4.320 -0.014 0.000 0.252 193 K C -1.463 174.851 176.600 -0.477 0.000 0.938 193 K CA -0.842 55.164 56.287 -0.469 0.000 0.796 193 K CB 3.015 35.242 32.500 -0.455 0.000 1.161 193 K HN 0.303 nan 8.250 nan 0.000 0.425 194 L N 4.126 125.087 121.223 -0.436 0.000 2.276 194 L HA 0.496 4.827 4.340 -0.014 0.000 0.286 194 L C -1.640 175.101 176.870 -0.215 0.000 1.024 194 L CA -0.212 54.558 54.840 -0.117 0.000 0.826 194 L CB 0.208 42.436 42.059 0.281 0.000 1.211 194 L HN 0.408 nan 8.230 nan 0.000 0.422 195 F N 3.048 123.082 119.950 0.141 0.000 2.436 195 F HA 0.385 4.904 4.527 -0.015 0.000 0.340 195 F C 0.437 176.305 175.800 0.114 0.000 1.113 195 F CA -0.638 57.427 58.000 0.108 0.000 1.022 195 F CB 1.230 40.275 39.000 0.075 0.000 1.128 195 F HN 0.414 nan 8.300 nan 0.000 0.466 196 D N 3.616 124.188 120.400 0.287 0.000 2.249 196 D HA 0.228 4.859 4.640 -0.014 0.000 0.246 196 D C 0.670 177.064 176.300 0.157 0.000 1.114 196 D CA 0.022 54.136 54.000 0.189 0.000 0.854 196 D CB 1.269 42.153 40.800 0.141 0.000 1.132 196 D HN 0.546 nan 8.370 nan 0.000 0.461 197 L N 3.346 124.643 121.223 0.124 0.000 2.446 197 L HA 0.002 4.334 4.340 -0.014 0.000 0.219 197 L C 2.855 179.748 176.870 0.039 0.000 1.116 197 L CA 0.172 55.061 54.840 0.081 0.000 0.844 197 L CB -0.322 41.794 42.059 0.094 0.000 0.970 197 L HN 0.357 nan 8.230 nan 0.000 0.457 198 R N 1.240 121.758 120.500 0.029 0.000 2.088 198 R HA -0.126 4.205 4.340 -0.014 0.000 0.232 198 R C 1.073 177.378 176.300 0.009 0.000 1.136 198 R CA 1.897 58.000 56.100 0.004 0.000 0.926 198 R CB -1.945 28.353 30.300 -0.004 0.000 0.837 198 R HN 0.549 nan 8.270 nan 0.000 0.429 199 N N 0.756 119.469 118.700 0.023 0.000 2.392 199 N HA 0.575 5.306 4.740 -0.014 0.000 0.283 199 N C -0.101 175.434 175.510 0.042 0.000 1.003 199 N CA -0.545 52.519 53.050 0.023 0.000 0.892 199 N CB 1.098 39.599 38.487 0.023 0.000 1.193 199 N HN 0.374 nan 8.380 nan 0.000 0.487 200 M N 1.997 121.617 119.600 0.034 0.000 2.734 200 M HA 0.249 4.720 4.480 -0.014 0.000 0.356 200 M C 0.386 176.739 176.300 0.089 0.000 1.790 200 M CA -0.003 55.328 55.300 0.052 0.000 1.231 200 M CB -1.186 31.421 32.600 0.012 0.000 2.102 200 M HN 0.857 nan 8.290 nan 0.000 0.463 201 A N 4.627 127.531 122.820 0.138 0.000 2.401 201 A HA 0.713 5.024 4.320 -0.014 0.000 0.310 201 A C -0.957 176.755 177.584 0.214 0.000 1.075 201 A CA -0.809 51.313 52.037 0.142 0.000 0.746 201 A CB 1.426 20.489 19.000 0.104 0.000 1.277 201 A HN 0.662 nan 8.150 nan 0.000 0.425 202 L N 2.146 123.464 121.223 0.158 0.000 2.358 202 L HA 0.457 4.788 4.340 -0.014 0.000 0.274 202 L C 1.359 178.256 176.870 0.044 0.000 1.136 202 L CA -0.116 54.762 54.840 0.063 0.000 0.970 202 L CB 0.094 42.165 42.059 0.021 0.000 1.314 202 L HN 0.874 nan 8.230 nan 0.000 0.427 203 R N 3.558 124.110 120.500 0.087 0.000 2.092 203 R HA -0.036 4.295 4.340 -0.014 0.000 0.231 203 R C -0.643 175.810 176.300 0.256 0.000 1.119 203 R CA 1.353 57.550 56.100 0.161 0.000 0.970 203 R CB 0.033 30.454 30.300 0.203 0.000 0.864 203 R HN 0.640 nan 8.270 nan 0.000 0.440 204 W N -0.666 120.620 121.300 -0.025 0.000 3.571 204 W HA 0.411 5.062 4.660 -0.015 0.000 0.294 204 W C -2.024 174.424 176.519 -0.118 0.000 1.257 204 W CA -0.946 56.390 57.345 -0.016 0.000 1.206 204 W CB 0.929 30.494 29.460 0.176 0.000 1.325 204 W HN -0.006 nan 8.180 nan 0.000 0.546 205 E N 3.056 122.811 120.200 -0.741 0.000 2.293 205 E HA 0.642 4.983 4.350 -0.014 0.000 0.270 205 E C -1.278 174.675 176.600 -1.078 0.000 0.879 205 E CA -0.444 55.437 56.400 -0.865 0.000 0.756 205 E CB 2.557 31.986 29.700 -0.452 0.000 1.208 205 E HN 0.369 nan 8.360 nan 0.000 0.428 206 T N 1.932 115.879 114.554 -1.011 0.000 2.778 206 T HA 0.411 4.753 4.350 -0.014 0.000 0.293 206 T C -1.723 172.755 174.700 -0.371 0.000 1.144 206 T CA -0.738 61.012 62.100 -0.583 0.000 1.010 206 T CB 1.361 69.962 68.868 -0.446 0.000 1.325 206 T HN 0.442 nan 8.240 nan 0.000 0.515 207 N N 1.573 120.147 118.700 -0.209 0.000 2.371 207 N HA 0.338 5.069 4.740 -0.014 0.000 0.291 207 N C -0.269 175.175 175.510 -0.110 0.000 1.053 207 N CA -0.385 52.567 53.050 -0.163 0.000 0.870 207 N CB 1.375 39.780 38.487 -0.137 0.000 1.503 207 N HN 0.719 nan 8.380 nan 0.000 0.485 208 I N 0.660 121.157 120.570 -0.121 0.000 3.731 208 I HA 0.326 4.488 4.170 -0.014 0.000 0.341 208 I C 1.168 177.258 176.117 -0.045 0.000 1.532 208 I CA -0.071 61.160 61.300 -0.115 0.000 1.163 208 I CB 0.095 37.930 38.000 -0.275 0.000 1.339 208 I HN 0.693 nan 8.210 nan 0.000 0.449 209 K N 1.110 121.481 120.400 -0.048 0.000 7.952 209 K HA -0.282 4.030 4.320 -0.014 0.000 0.482 209 K C 0.317 176.895 176.600 -0.037 0.000 0.374 209 K CA 2.263 58.532 56.287 -0.030 0.000 1.938 209 K CB -2.520 29.981 32.500 0.002 0.000 0.742 209 K HN 0.717 nan 8.250 nan 0.000 0.896 210 N N 0.150 118.838 118.700 -0.020 0.000 2.432 210 N HA 0.534 5.266 4.740 -0.014 0.000 0.292 210 N C 0.516 175.983 175.510 -0.072 0.000 1.193 210 N CA 0.148 53.183 53.050 -0.026 0.000 0.878 210 N CB 1.506 40.008 38.487 0.025 0.000 1.252 210 N HN 0.849 nan 8.380 nan 0.000 0.520 211 G N -0.037 108.690 108.800 -0.123 0.000 2.178 211 G HA2 0.100 4.051 3.960 -0.014 0.000 0.244 211 G HA3 0.100 4.051 3.960 -0.014 0.000 0.244 211 G C 0.165 175.024 174.900 -0.070 0.000 1.213 211 G CA -0.193 44.698 45.100 -0.347 0.000 0.912 211 G HN 0.312 nan 8.290 nan 0.000 0.474 212 V N 3.739 123.575 119.914 -0.130 0.000 2.352 212 V HA 0.001 4.113 4.120 -0.014 0.000 0.253 212 V C 1.361 177.580 176.094 0.209 0.000 1.083 212 V CA -0.649 61.666 62.300 0.025 0.000 0.993 212 V CB 0.081 31.876 31.823 -0.046 0.000 1.111 212 V HN 0.936 nan 8.190 nan 0.000 0.490 213 C N 2.532 121.980 119.300 0.246 0.000 2.435 213 C HA 0.057 4.508 4.460 -0.014 0.000 0.279 213 C C 1.438 176.500 174.990 0.120 0.000 1.321 213 C CA 0.660 59.799 59.018 0.202 0.000 1.752 213 C CB -0.414 27.309 27.740 -0.029 0.000 1.959 213 C HN 0.803 nan 8.230 nan 0.000 0.500 214 S N -0.962 114.793 115.700 0.093 0.000 2.543 214 S HA 0.730 5.191 4.470 -0.014 0.000 0.271 214 S C -1.480 173.140 174.600 0.034 0.000 1.148 214 S CA -0.467 57.772 58.200 0.065 0.000 0.914 214 S CB 0.649 63.890 63.200 0.069 0.000 1.096 214 S HN 0.305 nan 8.310 nan 0.000 0.471 215 L N 3.031 124.257 121.223 0.005 0.000 2.401 215 L HA 0.710 5.042 4.340 -0.014 0.000 0.266 215 L C -0.566 176.280 176.870 -0.039 0.000 0.991 215 L CA -0.438 54.374 54.840 -0.047 0.000 0.818 215 L CB 2.156 44.154 42.059 -0.101 0.000 1.321 215 L HN 0.699 nan 8.230 nan 0.000 0.413 216 E N 1.770 121.931 120.200 -0.066 0.000 2.335 216 E HA 0.408 4.750 4.350 -0.014 0.000 0.280 216 E C -1.618 174.942 176.600 -0.066 0.000 0.918 216 E CA -0.621 55.795 56.400 0.027 0.000 0.765 216 E CB 1.976 31.789 29.700 0.188 0.000 1.218 216 E HN 0.251 nan 8.360 nan 0.000 0.425 217 F N 2.137 122.094 119.950 0.011 0.000 2.380 217 F HA 0.062 4.580 4.527 -0.015 0.000 0.325 217 F C 1.854 177.430 175.800 -0.374 0.000 1.136 217 F CA 0.042 57.974 58.000 -0.115 0.000 1.171 217 F CB 0.657 39.622 39.000 -0.058 0.000 1.230 217 F HN 0.568 nan 8.300 nan 0.000 0.554 218 D N 0.027 120.196 120.400 -0.386 0.000 2.219 218 D HA -0.011 4.620 4.640 -0.014 0.000 0.205 218 D C 0.629 176.744 176.300 -0.310 0.000 0.970 218 D CA 1.008 54.467 54.000 -0.901 0.000 0.851 218 D CB -0.112 40.347 40.800 -0.569 0.000 0.943 218 D HN 0.491 nan 8.370 nan 0.000 0.488 219 R N -0.320 120.128 120.500 -0.085 0.000 2.629 219 R HA 0.460 4.792 4.340 -0.014 0.000 0.266 219 R C 0.402 176.716 176.300 0.023 0.000 1.051 219 R CA -0.394 55.707 56.100 0.000 0.000 0.895 219 R CB 0.187 30.487 30.300 -0.000 0.000 1.246 219 R HN 0.018 nan 8.270 nan 0.000 0.459 220 K N 0.124 120.554 120.400 0.051 0.000 2.186 220 K HA -0.023 4.288 4.320 -0.014 0.000 0.202 220 K C 0.080 176.674 176.600 -0.009 0.000 1.052 220 K CA 1.547 57.860 56.287 0.043 0.000 0.965 220 K CB 0.607 33.168 32.500 0.102 0.000 0.746 220 K HN 0.785 nan 8.250 nan 0.000 0.457 221 D N 0.458 120.865 120.400 0.012 0.000 2.559 221 D HA 0.090 4.721 4.640 -0.014 0.000 0.234 221 D C 0.198 176.535 176.300 0.062 0.000 1.226 221 D CA -0.364 53.654 54.000 0.030 0.000 0.830 221 D CB -0.428 40.387 40.800 0.026 0.000 1.028 221 D HN 0.247 nan 8.370 nan 0.000 0.492 222 I N -4.377 116.210 120.570 0.028 0.000 3.042 222 I HA 0.541 4.702 4.170 -0.014 0.000 0.310 222 I C -0.110 175.952 176.117 -0.091 0.000 1.117 222 I CA -1.414 59.865 61.300 -0.035 0.000 1.003 222 I CB 2.144 40.104 38.000 -0.067 0.000 1.228 222 I HN -0.166 nan 8.210 nan 0.000 0.443 223 S N 3.990 119.479 115.700 -0.352 0.000 2.544 223 S HA 0.228 4.689 4.470 -0.014 0.000 0.290 223 S C 0.385 174.887 174.600 -0.163 0.000 1.276 223 S CA -0.432 57.535 58.200 -0.388 0.000 1.075 223 S CB -0.127 62.703 63.200 -0.617 0.000 0.849 223 S HN 0.568 nan 8.310 nan 0.000 0.494 224 M N 5.096 124.628 119.600 -0.113 0.000 2.366 224 M HA -0.118 4.353 4.480 -0.014 0.000 0.414 224 M C 1.198 177.474 176.300 -0.041 0.000 1.578 224 M CA 0.250 55.480 55.300 -0.115 0.000 0.892 224 M CB -0.371 32.175 32.600 -0.089 0.000 2.082 224 M HN 0.816 nan 8.290 nan 0.000 0.498 225 N N 3.425 122.123 118.700 -0.004 0.000 2.513 225 N HA 0.162 4.894 4.740 -0.014 0.000 0.196 225 N C -0.524 175.001 175.510 0.025 0.000 1.041 225 N CA 1.014 54.075 53.050 0.018 0.000 0.916 225 N CB 0.810 39.315 38.487 0.029 0.000 1.172 225 N HN 0.507 nan 8.380 nan 0.000 0.444 226 K N -0.266 120.137 120.400 0.005 0.000 2.435 226 K HA 0.455 4.766 4.320 -0.014 0.000 0.251 226 K C -1.787 174.777 176.600 -0.059 0.000 0.954 226 K CA -0.867 55.373 56.287 -0.078 0.000 0.820 226 K CB 2.794 35.176 32.500 -0.197 0.000 1.292 226 K HN 0.051 nan 8.250 nan 0.000 0.436 227 L N 1.611 122.775 121.223 -0.098 0.000 2.410 227 L HA 0.468 4.799 4.340 -0.014 0.000 0.270 227 L C -1.627 175.231 176.870 -0.019 0.000 0.983 227 L CA -0.659 54.075 54.840 -0.178 0.000 0.822 227 L CB 2.052 43.873 42.059 -0.396 0.000 1.285 227 L HN 0.357 nan 8.230 nan 0.000 0.409 228 V N 4.261 124.135 119.914 -0.066 0.000 2.435 228 V HA 0.894 5.006 4.120 -0.014 0.000 0.290 228 V C 0.168 176.279 176.094 0.028 0.000 1.030 228 V CA -0.192 62.072 62.300 -0.059 0.000 0.881 228 V CB 1.361 32.970 31.823 -0.356 0.000 0.983 228 V HN 0.947 nan 8.190 nan 0.000 0.445 229 A N 3.311 126.237 122.820 0.177 0.000 2.342 229 A HA 0.899 5.210 4.320 -0.014 0.000 0.323 229 A C 0.024 177.744 177.584 0.227 0.000 1.125 229 A CA -0.365 51.784 52.037 0.186 0.000 0.785 229 A CB 1.613 20.776 19.000 0.272 0.000 1.221 229 A HN 0.934 nan 8.150 nan 0.000 0.463 230 T N -1.126 113.525 114.554 0.161 0.000 2.932 230 T HA 0.834 5.175 4.350 -0.014 0.000 0.289 230 T C -0.096 174.699 174.700 0.159 0.000 1.039 230 T CA -0.421 61.789 62.100 0.184 0.000 1.024 230 T CB 1.708 70.639 68.868 0.106 0.000 1.090 230 T HN 1.124 nan 8.240 nan 0.000 0.496 231 S N -0.074 115.716 115.700 0.149 0.000 2.656 231 S HA 0.664 5.125 4.470 -0.014 0.000 0.273 231 S C -0.437 174.203 174.600 0.066 0.000 1.168 231 S CA -0.747 57.523 58.200 0.118 0.000 0.817 231 S CB 1.012 64.306 63.200 0.157 0.000 1.146 231 S HN 0.868 nan 8.310 nan 0.000 0.475 232 L N 1.961 123.221 121.223 0.062 0.000 2.472 232 L HA 0.534 4.865 4.340 -0.014 0.000 0.273 232 L C 1.941 178.837 176.870 0.044 0.000 1.254 232 L CA 1.204 56.066 54.840 0.037 0.000 0.823 232 L CB -1.241 40.850 42.059 0.054 0.000 1.096 232 L HN 1.535 nan 8.230 nan 0.000 0.521 233 E N -1.342 118.883 120.200 0.041 0.000 2.791 233 E HA -0.096 4.245 4.350 -0.014 0.000 0.271 233 E C 1.748 178.368 176.600 0.034 0.000 1.044 233 E CA 1.413 57.836 56.400 0.038 0.000 0.814 233 E CB -2.302 27.416 29.700 0.029 0.000 1.400 233 E HN 2.775 nan 8.360 nan 0.000 0.423 234 G N -1.603 107.228 108.800 0.051 0.000 2.175 234 G HA2 -0.322 3.629 3.960 -0.014 0.000 0.265 234 G HA3 -0.322 3.629 3.960 -0.014 0.000 0.265 234 G C 0.417 175.336 174.900 0.032 0.000 0.979 234 G CA 0.875 46.010 45.100 0.059 0.000 0.663 234 G HN 0.915 nan 8.290 nan 0.000 0.533 235 K N 0.078 120.483 120.400 0.009 0.000 2.205 235 K HA 0.611 4.922 4.320 -0.014 0.000 0.279 235 K C -0.040 176.563 176.600 0.006 0.000 1.027 235 K CA -0.327 55.905 56.287 -0.091 0.000 0.932 235 K CB 0.803 33.268 32.500 -0.059 0.000 1.032 235 K HN 0.467 nan 8.250 nan 0.000 0.466 236 F N 0.197 120.007 119.950 -0.234 0.000 2.613 236 F HA 0.499 5.017 4.527 -0.014 0.000 0.314 236 F C -0.631 174.920 175.800 -0.414 0.000 1.075 236 F CA -0.980 56.908 58.000 -0.186 0.000 0.945 236 F CB 1.307 40.219 39.000 -0.146 0.000 1.310 236 F HN 0.374 nan 8.300 nan 0.000 0.467 237 H N 1.050 120.165 119.070 0.075 0.000 2.600 237 H HA 0.675 5.222 4.556 -0.015 0.000 0.357 237 H C -1.386 173.845 175.328 -0.161 0.000 1.106 237 H CA -1.098 54.842 56.048 -0.181 0.000 1.193 237 H CB 2.614 32.162 29.762 -0.357 0.000 1.594 237 H HN 0.587 nan 8.280 nan 0.000 0.526 238 V N 4.052 123.874 119.914 -0.153 0.000 2.378 238 V HA 0.238 4.349 4.120 -0.014 0.000 0.288 238 V C -0.601 175.332 176.094 -0.269 0.000 1.016 238 V CA -0.656 61.562 62.300 -0.136 0.000 0.840 238 V CB 0.658 32.467 31.823 -0.023 0.000 0.994 238 V HN 0.492 nan 8.190 nan 0.000 0.431 239 F N 2.259 122.172 119.950 -0.063 0.000 2.420 239 F HA 0.390 4.908 4.527 -0.015 0.000 0.342 239 F C 0.655 176.365 175.800 -0.150 0.000 1.113 239 F CA -0.548 57.400 58.000 -0.087 0.000 1.059 239 F CB 1.150 40.024 39.000 -0.210 0.000 1.128 239 F HN 0.426 nan 8.300 nan 0.000 0.475 240 D N 4.026 124.495 120.400 0.114 0.000 2.339 240 D HA 0.074 4.705 4.640 -0.014 0.000 0.256 240 D C 0.524 176.864 176.300 0.068 0.000 1.214 240 D CA -0.001 54.059 54.000 0.101 0.000 0.877 240 D CB 0.956 41.873 40.800 0.196 0.000 1.111 240 D HN 0.384 nan 8.370 nan 0.000 0.478 241 M N 3.599 123.150 119.600 -0.082 0.000 2.495 241 M HA 0.069 4.540 4.480 -0.014 0.000 0.237 241 M C 1.542 177.903 176.300 0.103 0.000 1.131 241 M CA 0.087 55.187 55.300 -0.333 0.000 1.032 241 M CB -0.254 32.140 32.600 -0.343 0.000 1.513 241 M HN 0.266 nan 8.290 nan 0.000 0.488 242 R N 0.106 120.691 120.500 0.143 0.000 2.193 242 R HA 0.132 4.464 4.340 -0.014 0.000 0.213 242 R C 0.036 176.428 176.300 0.153 0.000 1.055 242 R CA 0.640 56.813 56.100 0.122 0.000 0.995 242 R CB -0.212 30.126 30.300 0.063 0.000 0.893 242 R HN 0.184 nan 8.270 nan 0.000 0.459 243 T N 1.122 115.798 114.554 0.203 0.000 2.864 243 T HA 0.230 4.572 4.350 -0.014 0.000 0.299 243 T C -0.614 174.059 174.700 -0.046 0.000 1.011 243 T CA -0.411 61.744 62.100 0.092 0.000 0.975 243 T CB 2.309 71.221 68.868 0.074 0.000 0.962 243 T HN -0.039 nan 8.240 nan 0.000 0.448 244 Q N 2.394 122.032 119.800 -0.271 0.000 2.314 244 Q HA 0.258 4.589 4.340 -0.014 0.000 0.259 244 Q C -0.755 175.065 176.000 -0.300 0.000 0.951 244 Q CA -0.697 54.704 55.803 -0.669 0.000 0.909 244 Q CB 0.726 28.956 28.738 -0.846 0.000 1.236 244 Q HN 0.709 nan 8.270 nan 0.000 0.444 245 H N 5.300 124.185 119.070 -0.308 0.000 2.819 245 H HA 0.132 4.679 4.556 -0.015 0.000 0.303 245 H C -1.834 173.399 175.328 -0.159 0.000 1.058 245 H CA -1.478 54.470 56.048 -0.166 0.000 1.471 245 H CB 1.274 30.977 29.762 -0.100 0.000 1.480 245 H HN 0.543 nan 8.280 nan 0.000 0.517 246 P HA -0.191 nan 4.420 nan 0.000 0.218 246 P C 0.809 178.126 177.300 0.028 0.000 1.146 246 P CA 2.109 65.134 63.100 -0.126 0.000 0.820 246 P CB 0.338 31.934 31.700 -0.174 0.000 0.778 247 T N -7.176 107.511 114.554 0.221 0.000 3.058 247 T HA 0.326 4.667 4.350 -0.014 0.000 0.278 247 T C 1.403 176.233 174.700 0.216 0.000 0.974 247 T CA 0.410 62.639 62.100 0.214 0.000 0.893 247 T CB -0.266 68.694 68.868 0.154 0.000 1.138 247 T HN 0.026 nan 8.240 nan 0.000 0.529 248 K N 0.754 121.315 120.400 0.269 0.000 2.365 248 K HA 0.756 5.067 4.320 -0.014 0.000 0.195 248 K C 1.613 178.272 176.600 0.099 0.000 1.079 248 K CA 0.856 57.154 56.287 0.017 0.000 0.979 248 K CB -0.532 31.762 32.500 -0.343 0.000 0.929 248 K HN 1.158 nan 8.250 nan 0.000 0.523 249 G N -0.759 108.085 108.800 0.073 0.000 2.601 249 G HA2 -0.003 3.948 3.960 -0.014 0.000 0.224 249 G HA3 -0.003 3.948 3.960 -0.014 0.000 0.224 249 G C -0.698 173.968 174.900 -0.391 0.000 1.171 249 G CA -0.133 44.936 45.100 -0.052 0.000 1.009 249 G HN 0.584 nan 8.290 nan 0.000 0.589 250 F N 1.863 121.721 119.950 -0.154 0.000 2.520 250 F HA 0.756 5.275 4.527 -0.014 0.000 0.322 250 F C 0.880 176.736 175.800 0.094 0.000 1.103 250 F CA 0.049 57.941 58.000 -0.180 0.000 0.926 250 F CB 2.141 40.799 39.000 -0.570 0.000 1.154 250 F HN 0.887 nan 8.300 nan 0.000 0.453 251 A N 2.082 125.066 122.820 0.273 0.000 2.407 251 A HA 0.626 4.938 4.320 -0.014 0.000 0.248 251 A C -0.057 177.645 177.584 0.196 0.000 1.082 251 A CA 0.170 52.330 52.037 0.204 0.000 0.785 251 A CB 0.171 19.260 19.000 0.149 0.000 1.020 251 A HN 0.884 nan 8.150 nan 0.000 0.489 252 S N 0.116 115.864 115.700 0.080 0.000 2.579 252 S HA 0.623 5.084 4.470 -0.014 0.000 0.272 252 S C -1.128 173.426 174.600 -0.076 0.000 1.141 252 S CA -0.331 57.797 58.200 -0.120 0.000 0.843 252 S CB 1.305 64.177 63.200 -0.546 0.000 1.122 252 S HN 1.943 nan 8.310 nan 0.000 0.468 253 V N 2.384 122.237 119.914 -0.102 0.000 2.540 253 V HA 0.821 4.932 4.120 -0.014 0.000 0.302 253 V C -0.250 175.703 176.094 -0.236 0.000 1.035 253 V CA -0.057 62.181 62.300 -0.103 0.000 0.873 253 V CB 1.717 33.525 31.823 -0.026 0.000 0.992 253 V HN 1.359 nan 8.190 nan 0.000 0.428 254 S N 5.531 121.041 115.700 -0.317 0.000 2.578 254 S HA 0.726 5.188 4.470 -0.014 0.000 0.283 254 S C -0.639 173.602 174.600 -0.598 0.000 1.195 254 S CA -0.714 57.130 58.200 -0.592 0.000 1.050 254 S CB 1.864 64.679 63.200 -0.642 0.000 1.012 254 S HN 0.779 nan 8.310 nan 0.000 0.511 255 E N 0.515 120.148 120.200 -0.945 0.000 2.248 255 E HA 0.305 4.646 4.350 -0.014 0.000 0.267 255 E C -1.294 174.885 176.600 -0.702 0.000 0.877 255 E CA -0.626 55.244 56.400 -0.884 0.000 0.759 255 E CB 2.220 31.072 29.700 -1.413 0.000 1.182 255 E HN 0.519 nan 8.360 nan 0.000 0.418 256 K N 1.782 121.975 120.400 -0.345 0.000 2.250 256 K HA 0.469 4.780 4.320 -0.014 0.000 0.280 256 K C 0.492 177.072 176.600 -0.033 0.000 1.098 256 K CA 0.563 56.747 56.287 -0.172 0.000 0.916 256 K CB 0.222 32.669 32.500 -0.089 0.000 1.209 256 K HN 0.614 nan 8.250 nan 0.000 0.461 257 A N 2.928 125.773 122.820 0.041 0.000 1.850 257 A HA 0.228 4.540 4.320 -0.014 0.000 0.212 257 A C 1.475 179.131 177.584 0.121 0.000 1.208 257 A CA 1.771 53.962 52.037 0.256 0.000 0.609 257 A CB -0.906 18.339 19.000 0.409 0.000 0.860 257 A HN 1.060 nan 8.150 nan 0.000 0.448 258 H N -3.309 115.793 119.070 0.053 0.000 2.915 258 H HA 0.741 5.288 4.556 -0.014 0.000 0.298 258 H C 1.194 176.568 175.328 0.076 0.000 1.516 258 H CA 0.560 56.649 56.048 0.070 0.000 1.480 258 H CB 0.376 nan 29.762 nan 0.000 1.847 258 H HN 0.505 nan 8.280 nan 0.000 0.806 259 K N -0.366 120.083 120.400 0.081 0.000 2.314 259 K HA 0.560 4.871 4.320 -0.014 0.000 0.198 259 K C 1.543 178.187 176.600 0.074 0.000 1.045 259 K CA 1.322 57.650 56.287 0.068 0.000 0.988 259 K CB -0.717 nan 32.500 nan 0.000 0.783 259 K HN 1.324 nan 8.250 nan 0.000 0.484 260 S N 0.461 116.219 115.700 0.095 0.000 2.707 260 S HA 0.506 4.968 4.470 -0.014 0.000 0.276 260 S C 0.566 175.238 174.600 0.120 0.000 1.179 260 S CA -0.090 58.182 58.200 0.121 0.000 0.992 260 S CB 0.262 63.558 63.200 0.160 0.000 1.030 260 S HN 0.290 nan 8.310 nan 0.000 0.554 261 T N 2.129 116.755 114.554 0.120 0.000 2.866 261 T HA 0.284 4.625 4.350 -0.014 0.000 0.293 261 T C 0.062 174.806 174.700 0.073 0.000 1.005 261 T CA 0.035 62.136 62.100 0.002 0.000 1.162 261 T CB -0.181 68.567 68.868 -0.200 0.000 0.968 261 T HN 0.394 nan 8.240 nan 0.000 0.530 262 V N 5.448 125.389 119.914 0.045 0.000 2.372 262 V HA 0.083 4.194 4.120 -0.014 0.000 0.261 262 V C 0.497 176.643 176.094 0.087 0.000 1.055 262 V CA -0.447 61.932 62.300 0.132 0.000 0.930 262 V CB 0.312 32.229 31.823 0.157 0.000 1.031 262 V HN 0.982 nan 8.190 nan 0.000 0.479 263 W N 2.269 123.595 121.300 0.045 0.000 2.476 263 W HA 0.125 4.778 4.660 -0.012 0.000 0.281 263 W C 1.129 177.662 176.519 0.022 0.000 1.230 263 W CA 0.403 57.765 57.345 0.030 0.000 1.287 263 W CB 0.330 29.788 29.460 -0.003 0.000 1.108 263 W HN 0.497 nan 8.180 nan 0.000 0.567 264 Q N -0.706 119.228 119.800 0.223 0.000 2.386 264 Q HA 0.421 4.753 4.340 -0.014 0.000 0.274 264 Q C -1.658 174.386 176.000 0.074 0.000 1.011 264 Q CA -0.587 55.295 55.803 0.131 0.000 0.867 264 Q CB 2.021 30.827 28.738 0.114 0.000 1.409 264 Q HN -0.196 nan 8.270 nan 0.000 0.395 265 V N 4.186 124.121 119.914 0.035 0.000 2.555 265 V HA 0.867 4.979 4.120 -0.014 0.000 0.302 265 V C -1.475 174.656 176.094 0.062 0.000 1.038 265 V CA -0.432 61.863 62.300 -0.008 0.000 0.887 265 V CB 1.652 33.372 31.823 -0.172 0.000 0.991 265 V HN 0.710 nan 8.190 nan 0.000 0.434 266 R N 4.477 125.056 120.500 0.131 0.000 2.502 266 R HA 0.431 4.763 4.340 -0.014 0.000 0.298 266 R C -1.042 175.548 176.300 0.484 0.000 1.018 266 R CA -0.622 55.656 56.100 0.296 0.000 0.899 266 R CB 1.335 31.781 30.300 0.243 0.000 1.181 266 R HN 0.902 nan 8.270 nan 0.000 0.444 267 H N 1.135 120.453 119.070 0.414 0.000 2.732 267 H HA 0.114 4.662 4.556 -0.015 0.000 0.351 267 H C 0.229 175.677 175.328 0.200 0.000 1.090 267 H CA -0.372 55.889 56.048 0.355 0.000 1.431 267 H CB 0.711 30.590 29.762 0.195 0.000 1.447 267 H HN 0.245 nan 8.280 nan 0.000 0.582 268 L N 5.712 126.897 121.223 -0.063 0.000 2.534 268 L HA 0.074 4.405 4.340 -0.014 0.000 0.271 268 L C -1.630 175.076 176.870 -0.274 0.000 1.178 268 L CA -1.034 53.357 54.840 -0.750 0.000 0.907 268 L CB 0.697 42.329 42.059 -0.713 0.000 1.164 268 L HN 0.568 nan 8.230 nan 0.000 0.482 269 P HA -0.171 nan 4.420 nan 0.000 0.216 269 P C 0.796 178.053 177.300 -0.071 0.000 1.150 269 P CA 1.264 64.337 63.100 -0.044 0.000 0.837 269 P CB 0.248 31.951 31.700 0.005 0.000 0.786 270 Q N -1.784 117.929 119.800 -0.145 0.000 2.378 270 Q HA 0.023 4.354 4.340 -0.014 0.000 0.205 270 Q C 0.351 176.299 176.000 -0.087 0.000 0.954 270 Q CA 0.744 56.481 55.803 -0.110 0.000 0.901 270 Q CB -0.324 28.334 28.738 -0.134 0.000 0.981 270 Q HN 0.146 nan 8.270 nan 0.000 0.483 271 N N -0.389 118.252 118.700 -0.099 0.000 2.572 271 N HA 0.069 4.800 4.740 -0.014 0.000 0.287 271 N C -0.229 175.310 175.510 0.050 0.000 1.136 271 N CA -0.328 52.708 53.050 -0.024 0.000 0.900 271 N CB 0.843 39.309 38.487 -0.034 0.000 1.484 271 N HN 0.065 nan 8.380 nan 0.000 0.526 272 R N 2.147 122.704 120.500 0.095 0.000 2.285 272 R HA 0.038 4.369 4.340 -0.014 0.000 0.213 272 R C -0.343 176.125 176.300 0.279 0.000 1.068 272 R CA 1.165 57.357 56.100 0.154 0.000 1.004 272 R CB 0.144 30.496 30.300 0.088 0.000 0.873 272 R HN 0.378 nan 8.270 nan 0.000 0.467 273 E N 0.925 121.277 120.200 0.253 0.000 2.452 273 E HA 0.135 4.476 4.350 -0.014 0.000 0.197 273 E C 0.394 177.188 176.600 0.323 0.000 1.022 273 E CA 0.117 56.696 56.400 0.297 0.000 0.890 273 E CB 0.313 30.151 29.700 0.232 0.000 0.918 273 E HN 0.366 nan 8.360 nan 0.000 0.496 274 L N 1.584 122.959 121.223 0.253 0.000 2.307 274 L HA 0.431 4.763 4.340 -0.014 0.000 0.282 274 L C -0.339 176.719 176.870 0.314 0.000 1.051 274 L CA -0.887 54.055 54.840 0.170 0.000 0.804 274 L CB 0.432 42.510 42.059 0.032 0.000 1.197 274 L HN -0.089 nan 8.230 nan 0.000 0.431 275 F N 1.352 121.401 119.950 0.165 0.000 2.654 275 F HA 0.663 5.181 4.527 -0.015 0.000 0.308 275 F C -1.660 174.308 175.800 0.279 0.000 1.108 275 F CA -1.098 56.990 58.000 0.148 0.000 0.957 275 F CB 1.251 40.078 39.000 -0.289 0.000 1.309 275 F HN 0.142 nan 8.300 nan 0.000 0.446 276 L N 2.299 123.803 121.223 0.468 0.000 2.317 276 L HA 0.699 5.031 4.340 -0.014 0.000 0.281 276 L C -0.239 176.802 176.870 0.285 0.000 1.024 276 L CA -0.693 54.317 54.840 0.283 0.000 0.810 276 L CB 2.406 44.519 42.059 0.090 0.000 1.240 276 L HN 0.992 nan 8.230 nan 0.000 0.427 277 T N 0.325 115.061 114.554 0.304 0.000 2.888 277 T HA 0.801 5.142 4.350 -0.014 0.000 0.284 277 T C -0.482 174.311 174.700 0.155 0.000 1.017 277 T CA -0.764 61.462 62.100 0.209 0.000 1.022 277 T CB 2.020 71.010 68.868 0.202 0.000 1.013 277 T HN 0.641 nan 8.240 nan 0.000 0.465 278 A N 1.719 124.609 122.820 0.116 0.000 2.330 278 A HA 0.867 5.178 4.320 -0.014 0.000 0.313 278 A C 0.364 178.053 177.584 0.174 0.000 1.124 278 A CA -0.583 51.507 52.037 0.089 0.000 0.774 278 A CB 1.005 20.011 19.000 0.010 0.000 1.198 278 A HN 1.298 nan 8.150 nan 0.000 0.465 279 G N 0.300 109.194 108.800 0.157 0.000 2.601 279 G HA2 0.480 4.431 3.960 -0.014 0.000 0.317 279 G HA3 0.480 4.431 3.960 -0.014 0.000 0.317 279 G C 0.861 175.927 174.900 0.277 0.000 1.246 279 G CA -0.009 45.233 45.100 0.238 0.000 1.012 279 G HN 1.113 nan 8.290 nan 0.000 0.494 280 G N -0.835 108.178 108.800 0.356 0.000 2.448 280 G HA2 0.212 4.163 3.960 -0.014 0.000 0.218 280 G HA3 0.212 4.163 3.960 -0.014 0.000 0.218 280 G C 1.256 176.257 174.900 0.168 0.000 1.135 280 G CA 1.473 46.816 45.100 0.405 0.000 0.784 280 G HN 1.024 nan 8.290 nan 0.000 0.543 281 A N -0.524 122.366 122.820 0.117 0.000 2.460 281 A HA 0.544 4.855 4.320 -0.014 0.000 0.258 281 A C 1.621 179.216 177.584 0.018 0.000 1.300 281 A CA 0.932 53.008 52.037 0.065 0.000 0.913 281 A CB -0.331 nan 19.000 nan 0.000 1.031 281 A HN 1.472 nan 8.150 nan 0.000 0.512 282 G N -1.383 107.406 108.800 -0.018 0.000 2.141 282 G HA2 -0.023 3.928 3.960 -0.014 0.000 0.231 282 G HA3 -0.023 3.928 3.960 -0.014 0.000 0.231 282 G C 0.583 175.478 174.900 -0.009 0.000 0.984 282 G CA 0.023 45.092 45.100 -0.052 0.000 0.660 282 G HN 1.397 nan 8.290 nan 0.000 0.525 283 G N -0.302 108.530 108.800 0.054 0.000 2.372 283 G HA2 0.635 4.586 3.960 -0.014 0.000 0.283 283 G HA3 0.635 4.586 3.960 -0.014 0.000 0.283 283 G C -0.200 174.793 174.900 0.154 0.000 1.177 283 G CA -0.597 44.582 45.100 0.132 0.000 0.842 283 G HN 0.655 nan 8.290 nan 0.000 0.503 284 L N 2.499 123.810 121.223 0.147 0.000 2.325 284 L HA 0.395 4.726 4.340 -0.014 0.000 0.281 284 L C -0.738 176.238 176.870 0.177 0.000 1.004 284 L CA -0.945 53.969 54.840 0.122 0.000 0.823 284 L CB 1.832 43.879 42.059 -0.020 0.000 1.236 284 L HN 0.485 nan 8.230 nan 0.000 0.415 285 H N 2.932 121.975 119.070 -0.045 0.000 2.469 285 H HA 0.597 5.144 4.556 -0.015 0.000 0.342 285 H C -0.949 174.148 175.328 -0.385 0.000 1.115 285 H CA -0.612 55.288 56.048 -0.247 0.000 1.204 285 H CB 2.202 31.851 29.762 -0.189 0.000 1.492 285 H HN 0.322 nan 8.280 nan 0.000 0.499 286 L N 3.619 124.560 121.223 -0.471 0.000 2.305 286 L HA 0.480 4.812 4.340 -0.014 0.000 0.284 286 L C -1.717 174.775 176.870 -0.630 0.000 1.013 286 L CA -0.419 54.206 54.840 -0.358 0.000 0.819 286 L CB 0.423 42.391 42.059 -0.151 0.000 1.227 286 L HN 0.572 nan 8.230 nan 0.000 0.417 287 W N 4.168 125.250 121.300 -0.365 0.000 2.719 287 W HA 0.846 5.497 4.660 -0.015 0.000 0.352 287 W C -0.247 175.942 176.519 -0.550 0.000 1.085 287 W CA -0.627 56.404 57.345 -0.523 0.000 1.187 287 W CB 1.587 30.454 29.460 -0.988 0.000 1.417 287 W HN 0.555 nan 8.180 nan 0.000 0.557 288 K N 1.170 121.550 120.400 -0.033 0.000 2.422 288 K HA 0.558 4.870 4.320 -0.014 0.000 0.251 288 K C -1.980 174.713 176.600 0.154 0.000 0.933 288 K CA -0.975 55.326 56.287 0.024 0.000 0.798 288 K CB 1.430 33.951 32.500 0.034 0.000 1.238 288 K HN 0.550 nan 8.250 nan 0.000 0.428 289 Y N 1.048 121.402 120.300 0.090 0.000 2.308 289 Y HA 0.503 5.044 4.550 -0.014 0.000 0.329 289 Y C 0.414 176.257 175.900 -0.095 0.000 1.111 289 Y CA 0.070 58.197 58.100 0.047 0.000 1.179 289 Y CB 1.226 39.695 38.460 0.015 0.000 1.201 289 Y HN 0.822 nan 8.280 nan 0.000 0.483 290 E N 5.565 125.409 120.200 -0.593 0.000 2.129 290 E HA 0.362 4.704 4.350 -0.014 0.000 0.268 290 E C -1.957 174.265 176.600 -0.629 0.000 0.900 290 E CA -0.739 55.398 56.400 -0.439 0.000 0.755 290 E CB 0.443 30.032 29.700 -0.185 0.000 1.117 290 E HN 0.639 nan 8.360 nan 0.000 0.410 291 Y N 2.675 122.864 120.300 -0.185 0.000 2.411 291 Y HA 0.349 4.890 4.550 -0.014 0.000 0.333 291 Y C -1.336 174.539 175.900 -0.042 0.000 1.186 291 Y CA -1.503 56.578 58.100 -0.033 0.000 1.381 291 Y CB 0.493 39.030 38.460 0.128 0.000 1.273 291 Y HN 0.491 nan 8.280 nan 0.000 0.546 292 P HA 0.153 nan 4.420 nan 0.000 0.274 292 P C 1.142 178.500 177.300 0.097 0.000 1.256 292 P CA -0.080 63.072 63.100 0.086 0.000 0.795 292 P CB 0.467 32.211 31.700 0.073 0.000 1.038 293 I N -1.337 119.269 120.570 0.060 0.000 2.145 293 I HA -0.103 4.058 4.170 -0.014 0.000 0.244 293 I C 1.522 177.665 176.117 0.044 0.000 1.075 293 I CA 2.800 64.128 61.300 0.046 0.000 1.332 293 I CB -2.113 35.906 38.000 0.031 0.000 1.033 293 I HN 0.652 nan 8.210 nan 0.000 0.410 294 Q N 1.225 121.054 119.800 0.048 0.000 2.327 294 Q HA 0.655 4.987 4.340 -0.014 0.000 0.270 294 Q C 0.275 176.317 176.000 0.069 0.000 1.022 294 Q CA -0.793 55.037 55.803 0.045 0.000 0.773 294 Q CB 0.446 29.204 28.738 0.033 0.000 1.251 294 Q HN 0.837 nan 8.270 nan 0.000 0.457 299 D N 0.248 120.683 120.400 0.058 0.000 2.506 299 D HA 0.584 5.216 4.640 -0.014 0.000 0.272 299 D C 1.689 178.010 176.300 0.035 0.000 1.214 299 D CA 0.568 54.593 54.000 0.043 0.000 1.067 299 D CB 0.481 41.306 40.800 0.042 0.000 1.117 299 D HN 0.952 nan 8.370 nan 0.000 0.578 300 S N -0.254 115.460 115.700 0.023 0.000 2.381 300 S HA -0.293 4.168 4.470 -0.014 0.000 0.230 300 S C 1.473 176.089 174.600 0.027 0.000 1.052 300 S CA 2.076 60.288 58.200 0.020 0.000 1.068 300 S CB -0.971 62.237 63.200 0.013 0.000 0.918 300 S HN 0.669 nan 8.310 nan 0.000 0.448 301 E N 0.014 120.239 120.200 0.041 0.000 2.476 301 E HA 0.380 4.721 4.350 -0.014 0.000 0.191 301 E C 1.057 177.678 176.600 0.036 0.000 1.064 301 E CA 0.082 56.506 56.400 0.040 0.000 0.866 301 E CB -0.224 29.507 29.700 0.052 0.000 0.952 301 E HN 0.706 nan 8.360 nan 0.000 0.492 302 G N 1.909 110.732 108.800 0.037 0.000 2.176 302 G HA2 -0.294 3.658 3.960 -0.014 0.000 0.252 302 G HA3 -0.294 3.658 3.960 -0.014 0.000 0.252 302 G C 0.067 174.984 174.900 0.028 0.000 1.024 302 G CA 0.033 45.150 45.100 0.028 0.000 0.755 302 G HN 0.265 nan 8.290 nan 0.000 0.507 303 I N 0.292 120.894 120.570 0.054 0.000 2.359 303 I HA 0.368 4.529 4.170 -0.014 0.000 0.294 303 I C 0.714 176.881 176.117 0.084 0.000 0.987 303 I CA -0.832 60.489 61.300 0.035 0.000 1.225 303 I CB 1.417 39.418 38.000 0.002 0.000 1.366 303 I HN 0.095 nan 8.210 nan 0.000 0.466 304 E N 6.761 126.981 120.200 0.034 0.000 2.413 304 E HA 0.327 4.669 4.350 -0.014 0.000 0.263 304 E C -0.623 176.039 176.600 0.103 0.000 1.015 304 E CA 0.189 56.620 56.400 0.052 0.000 0.916 304 E CB 0.689 30.399 29.700 0.016 0.000 0.947 304 E HN 0.469 nan 8.360 nan 0.000 0.440 305 M N 0.297 119.952 119.600 0.092 0.000 2.520 305 M HA 0.561 5.032 4.480 -0.014 0.000 0.283 305 M C -0.010 176.329 176.300 0.066 0.000 1.237 305 M CA -1.147 54.204 55.300 0.085 0.000 0.885 305 M CB 1.553 34.197 32.600 0.074 0.000 1.727 305 M HN 0.432 nan 8.290 nan 0.000 0.468 306 G N 0.526 109.371 108.800 0.076 0.000 2.634 306 G HA2 0.584 4.536 3.960 -0.014 0.000 0.255 306 G HA3 0.584 4.536 3.960 -0.014 0.000 0.255 306 G C -0.721 174.239 174.900 0.101 0.000 1.205 306 G CA -0.280 44.883 45.100 0.106 0.000 0.884 306 G HN 1.099 nan 8.290 nan 0.000 0.549 307 V N -0.213 119.771 119.914 0.117 0.000 2.444 307 V HA 0.771 4.882 4.120 -0.014 0.000 0.294 307 V C 0.614 176.797 176.094 0.148 0.000 1.022 307 V CA -0.717 61.648 62.300 0.109 0.000 0.850 307 V CB 1.115 32.992 31.823 0.090 0.000 0.992 307 V HN 1.292 nan 8.190 nan 0.000 0.426 308 A N 3.986 126.883 122.820 0.128 0.000 2.388 308 A HA 0.791 5.103 4.320 -0.014 0.000 0.257 308 A C 0.901 178.555 177.584 0.117 0.000 1.095 308 A CA 0.533 52.663 52.037 0.155 0.000 0.791 308 A CB 0.564 19.622 19.000 0.097 0.000 1.029 308 A HN 1.866 nan 8.150 nan 0.000 0.489 309 G N 0.176 109.050 108.800 0.124 0.000 2.773 309 G HA2 0.575 4.526 3.960 -0.014 0.000 0.186 309 G HA3 0.575 4.526 3.960 -0.014 0.000 0.186 309 G C 0.153 174.920 174.900 -0.221 0.000 1.411 309 G CA 0.373 45.369 45.100 -0.174 0.000 1.054 309 G HN 1.641 nan 8.290 nan 0.000 0.579 310 S N -2.046 113.407 115.700 -0.412 0.000 2.627 310 S HA 0.690 5.151 4.470 -0.014 0.000 0.283 310 S C -0.745 173.750 174.600 -0.176 0.000 1.127 310 S CA -0.282 57.799 58.200 -0.199 0.000 0.863 310 S CB 1.515 64.650 63.200 -0.109 0.000 1.121 310 S HN 1.563 nan 8.310 nan 0.000 0.479 311 V N -0.181 119.750 119.914 0.029 0.000 2.555 311 V HA 0.930 5.042 4.120 -0.014 0.000 0.302 311 V C -0.406 175.833 176.094 0.242 0.000 1.038 311 V CA -0.581 61.833 62.300 0.190 0.000 0.887 311 V CB 1.119 33.135 31.823 0.322 0.000 0.991 311 V HN 1.165 nan 8.190 nan 0.000 0.434 312 S N 4.945 120.798 115.700 0.255 0.000 2.478 312 S HA 0.701 5.162 4.470 -0.014 0.000 0.312 312 S C -0.683 174.042 174.600 0.208 0.000 1.094 312 S CA -0.684 57.650 58.200 0.223 0.000 1.081 312 S CB 1.534 64.784 63.200 0.082 0.000 1.007 312 S HN 1.238 nan 8.310 nan 0.000 0.475 313 L N 4.013 125.295 121.223 0.098 0.000 2.477 313 L HA 0.289 4.620 4.340 -0.014 0.000 0.272 313 L C 0.516 177.214 176.870 -0.286 0.000 1.157 313 L CA 0.179 54.776 54.840 -0.406 0.000 0.889 313 L CB -0.163 41.602 42.059 -0.490 0.000 1.158 313 L HN 0.902 nan 8.230 nan 0.000 0.473 314 L N 2.762 123.780 121.223 -0.342 0.000 2.253 314 L HA 0.250 4.581 4.340 -0.014 0.000 0.205 314 L C 0.341 177.078 176.870 -0.222 0.000 1.078 314 L CA 0.195 54.907 54.840 -0.214 0.000 0.805 314 L CB -0.084 41.880 42.059 -0.158 0.000 0.963 314 L HN 0.710 nan 8.230 nan 0.000 0.459 315 Q N 0.587 120.202 119.800 -0.309 0.000 2.594 315 Q HA 0.326 4.658 4.340 -0.014 0.000 0.278 315 Q C -2.008 173.767 176.000 -0.375 0.000 0.961 315 Q CA -0.731 54.912 55.803 -0.267 0.000 0.844 315 Q CB 1.554 30.187 28.738 -0.175 0.000 1.475 315 Q HN 0.245 nan 8.270 nan 0.000 0.389 316 N N 0.800 119.285 118.700 -0.357 0.000 2.452 316 N HA 0.587 5.318 4.740 -0.014 0.000 0.277 316 N C -1.301 174.042 175.510 -0.278 0.000 1.078 316 N CA -0.086 52.687 53.050 -0.460 0.000 0.947 316 N CB 1.375 39.269 38.487 -0.989 0.000 1.655 316 N HN 0.650 nan 8.380 nan 0.000 0.490 317 V N -1.548 118.256 119.914 -0.184 0.000 3.040 317 V HA 0.756 4.868 4.120 -0.014 0.000 0.312 317 V C -0.288 175.772 176.094 -0.057 0.000 1.115 317 V CA -0.614 61.621 62.300 -0.108 0.000 0.998 317 V CB 1.677 33.447 31.823 -0.088 0.000 1.042 317 V HN 0.657 nan 8.190 nan 0.000 0.433 318 T N 3.300 117.831 114.554 -0.039 0.000 2.788 318 T HA 0.579 4.920 4.350 -0.014 0.000 0.296 318 T C 0.441 175.118 174.700 -0.037 0.000 1.009 318 T CA -0.072 62.018 62.100 -0.017 0.000 0.949 318 T CB 0.795 69.664 68.868 0.001 0.000 0.946 318 T HN 0.650 nan 8.240 nan 0.000 0.453 319 L N 2.035 123.227 121.223 -0.051 0.000 2.766 319 L HA 0.380 4.711 4.340 -0.014 0.000 0.242 319 L C 0.865 177.687 176.870 -0.080 0.000 1.136 319 L CA 0.040 54.839 54.840 -0.068 0.000 0.933 319 L CB 0.667 42.675 42.059 -0.084 0.000 1.241 319 L HN 0.499 nan 8.230 nan 0.000 0.522 320 S N -2.170 113.485 115.700 -0.074 0.000 2.618 320 S HA 0.327 4.788 4.470 -0.014 0.000 0.277 320 S C 0.727 175.291 174.600 -0.060 0.000 1.138 320 S CA -0.389 57.760 58.200 -0.085 0.000 0.844 320 S CB 1.925 65.049 63.200 -0.126 0.000 1.127 320 S HN -0.031 nan 8.310 nan 0.000 0.474 321 T N 1.912 116.432 114.554 -0.057 0.000 2.985 321 T HA 0.216 4.557 4.350 -0.014 0.000 0.266 321 T C 0.916 175.599 174.700 -0.028 0.000 1.076 321 T CA 1.663 63.742 62.100 -0.035 0.000 1.135 321 T CB -0.200 68.649 68.868 -0.033 0.000 0.890 321 T HN 0.824 nan 8.240 nan 0.000 0.480 322 Q N 1.117 120.885 119.800 -0.053 0.000 2.418 322 Q HA 0.593 4.924 4.340 -0.014 0.000 0.276 322 Q C -3.001 172.929 176.000 -0.118 0.000 1.081 322 Q CA -2.555 53.225 55.803 -0.038 0.000 0.864 322 Q CB -0.393 28.342 28.738 -0.006 0.000 1.384 322 Q HN 0.076 nan 8.270 nan 0.000 0.467 323 P HA 0.069 nan 4.420 nan 0.000 0.263 323 P C -0.682 176.236 177.300 -0.637 0.000 1.175 323 P CA 0.421 63.247 63.100 -0.458 0.000 0.761 323 P CB 0.201 31.409 31.700 -0.820 0.000 0.794 324 I N 2.508 122.770 120.570 -0.512 0.000 2.278 324 I HA -0.009 4.152 4.170 -0.014 0.000 0.296 324 I C 1.515 177.281 176.117 -0.585 0.000 1.121 324 I CA 0.355 61.361 61.300 -0.490 0.000 1.267 324 I CB 0.165 38.001 38.000 -0.274 0.000 1.447 324 I HN 0.386 nan 8.210 nan 0.000 0.509 325 S N 2.994 118.189 115.700 -0.841 0.000 2.501 325 S HA 0.055 4.516 4.470 -0.014 0.000 0.220 325 S C 0.686 175.156 174.600 -0.217 0.000 0.997 325 S CA 0.107 57.892 58.200 -0.692 0.000 0.919 325 S CB 0.079 62.618 63.200 -1.102 0.000 0.778 325 S HN 0.640 nan 8.310 nan 0.000 0.523 326 S N -0.864 114.692 115.700 -0.241 0.000 2.556 326 S HA 0.819 5.280 4.470 -0.014 0.000 0.271 326 S C -0.919 173.589 174.600 -0.155 0.000 1.135 326 S CA -0.362 57.770 58.200 -0.113 0.000 0.858 326 S CB 1.113 64.276 63.200 -0.061 0.000 1.114 326 S HN 1.355 nan 8.310 nan 0.000 0.468 327 L N 0.363 121.522 121.223 -0.107 0.000 2.466 327 L HA 0.992 5.324 4.340 -0.014 0.000 0.258 327 L C -1.436 175.380 176.870 -0.090 0.000 0.973 327 L CA -0.694 54.049 54.840 -0.162 0.000 0.826 327 L CB 1.319 43.266 42.059 -0.187 0.000 1.372 327 L HN 1.033 nan 8.230 nan 0.000 0.409 328 D N 0.200 120.538 120.400 -0.105 0.000 2.891 328 D HA 0.510 5.141 4.640 -0.014 0.000 0.224 328 D C -1.300 175.205 176.300 0.343 0.000 1.321 328 D CA 0.041 54.115 54.000 0.124 0.000 0.929 328 D CB 1.214 42.094 40.800 0.134 0.000 1.551 328 D HN 0.594 nan 8.370 nan 0.000 0.574 329 W N 2.432 123.938 121.300 0.343 0.000 2.218 329 W HA 0.280 4.932 4.660 -0.013 0.000 0.326 329 W C 1.068 177.724 176.519 0.229 0.000 1.276 329 W CA -0.652 56.877 57.345 0.306 0.000 1.210 329 W CB 1.080 30.645 29.460 0.174 0.000 1.143 329 W HN 0.250 nan 8.180 nan 0.000 0.563 330 S N 4.681 120.437 115.700 0.094 0.000 2.488 330 S HA 0.087 4.549 4.470 -0.014 0.000 0.278 330 S C -0.862 173.624 174.600 -0.190 0.000 1.259 330 S CA -1.237 56.579 58.200 -0.640 0.000 1.061 330 S CB 0.737 63.279 63.200 -1.096 0.000 0.910 330 S HN 0.299 nan 8.310 nan 0.000 0.491 331 P HA -0.021 nan 4.420 nan 0.000 0.221 331 P C 0.408 177.654 177.300 -0.090 0.000 1.150 331 P CA 0.891 63.969 63.100 -0.037 0.000 0.800 331 P CB 0.177 31.892 31.700 0.025 0.000 0.787 332 D N 0.141 120.442 120.400 -0.165 0.000 2.162 332 D HA 0.030 4.661 4.640 -0.014 0.000 0.205 332 D C 0.661 176.880 176.300 -0.135 0.000 0.964 332 D CA 1.083 54.999 54.000 -0.140 0.000 0.847 332 D CB 0.165 40.869 40.800 -0.160 0.000 0.988 332 D HN 0.260 nan 8.370 nan 0.000 0.480 333 K N 1.160 121.449 120.400 -0.184 0.000 2.559 333 K HA 0.309 4.620 4.320 -0.014 0.000 0.249 333 K C -0.347 176.191 176.600 -0.103 0.000 0.958 333 K CA -0.602 55.603 56.287 -0.135 0.000 0.901 333 K CB 2.830 35.238 32.500 -0.153 0.000 1.124 333 K HN -0.146 nan 8.250 nan 0.000 0.437 334 R N 0.757 121.212 120.500 -0.074 0.000 2.537 334 R HA -0.035 4.296 4.340 -0.014 0.000 0.281 334 R C 0.879 177.174 176.300 -0.009 0.000 0.988 334 R CA 1.962 58.020 56.100 -0.070 0.000 1.077 334 R CB 0.052 30.302 30.300 -0.082 0.000 0.932 334 R HN 0.943 nan 8.270 nan 0.000 0.409 335 G N 2.971 111.793 108.800 0.037 0.000 2.212 335 G HA2 -0.305 3.647 3.960 -0.014 0.000 0.266 335 G HA3 -0.305 3.647 3.960 -0.014 0.000 0.266 335 G C -0.180 174.940 174.900 0.367 0.000 0.978 335 G CA 0.237 45.485 45.100 0.247 0.000 0.632 335 G HN 0.523 nan 8.290 nan 0.000 0.537 336 L N 1.043 122.402 121.223 0.227 0.000 2.380 336 L HA 0.724 5.056 4.340 -0.014 0.000 0.273 336 L C 0.435 177.525 176.870 0.367 0.000 1.138 336 L CA -0.291 54.662 54.840 0.188 0.000 0.832 336 L CB 1.051 43.084 42.059 -0.044 0.000 1.124 336 L HN 0.571 nan 8.230 nan 0.000 0.454 337 C N 4.465 124.002 119.300 0.394 0.000 2.985 337 C HA 0.729 5.180 4.460 -0.014 0.000 0.314 337 C C -0.976 174.137 174.990 0.204 0.000 1.215 337 C CA -0.663 58.551 59.018 0.326 0.000 1.414 337 C CB 1.549 29.142 27.740 -0.246 0.000 1.842 337 C HN 0.755 nan 8.230 nan 0.000 0.477 338 V N 4.701 124.573 119.914 -0.069 0.000 2.680 338 V HA 0.901 5.012 4.120 -0.014 0.000 0.309 338 V C -0.160 175.655 176.094 -0.465 0.000 1.052 338 V CA -0.087 61.877 62.300 -0.560 0.000 0.908 338 V CB 1.522 32.495 31.823 -1.416 0.000 1.001 338 V HN 1.338 nan 8.190 nan 0.000 0.431 339 C N 3.474 122.505 119.300 -0.448 0.000 3.090 339 C HA 0.990 5.441 4.460 -0.014 0.000 0.305 339 C C -0.309 174.465 174.990 -0.360 0.000 1.292 339 C CA -0.213 58.590 59.018 -0.359 0.000 1.482 339 C CB 1.040 28.602 27.740 -0.297 0.000 1.897 339 C HN 1.171 nan 8.230 nan 0.000 0.469 340 S N 1.139 116.640 115.700 -0.332 0.000 2.568 340 S HA 0.868 5.330 4.470 -0.014 0.000 0.293 340 S C -0.753 173.592 174.600 -0.425 0.000 1.089 340 S CA -0.223 57.775 58.200 -0.337 0.000 0.945 340 S CB 1.764 64.797 63.200 -0.278 0.000 1.077 340 S HN 1.686 nan 8.310 nan 0.000 0.485 341 S N 0.019 115.461 115.700 -0.430 0.000 2.627 341 S HA 0.668 5.129 4.470 -0.014 0.000 0.283 341 S C -0.528 173.791 174.600 -0.467 0.000 1.127 341 S CA -0.691 57.201 58.200 -0.514 0.000 0.863 341 S CB 0.580 63.577 63.200 -0.339 0.000 1.121 341 S HN 0.579 nan 8.310 nan 0.000 0.479 342 F N 1.778 121.548 119.950 -0.300 0.000 2.802 342 F HA 0.110 4.627 4.527 -0.017 0.000 0.300 342 F C 1.994 177.668 175.800 -0.210 0.000 1.168 342 F CA 0.197 58.034 58.000 -0.272 0.000 1.433 342 F CB -0.351 38.491 39.000 -0.264 0.000 1.115 342 F HN 0.661 nan 8.300 nan 0.000 0.582 343 D N 0.121 120.491 120.400 -0.051 0.000 2.363 343 D HA -0.160 4.472 4.640 -0.014 0.000 0.226 343 D C 0.410 176.641 176.300 -0.116 0.000 1.020 343 D CA 0.379 54.333 54.000 -0.077 0.000 0.892 343 D CB -0.556 40.193 40.800 -0.085 0.000 0.900 343 D HN 0.445 nan 8.370 nan 0.000 0.531 344 Q N -1.130 118.578 119.800 -0.155 0.000 2.502 344 Q HA -0.119 4.213 4.340 -0.014 0.000 0.273 344 Q C -0.786 175.083 176.000 -0.217 0.000 1.127 344 Q CA 0.973 56.645 55.803 -0.220 0.000 0.952 344 Q CB -2.729 25.889 28.738 -0.200 0.000 1.333 344 Q HN 0.327 nan 8.270 nan 0.000 0.494 345 T N 0.100 114.530 114.554 -0.207 0.000 2.807 345 T HA 0.554 4.895 4.350 -0.014 0.000 0.279 345 T C -0.394 174.165 174.700 -0.234 0.000 0.993 345 T CA -0.558 61.424 62.100 -0.197 0.000 0.970 345 T CB 2.509 71.278 68.868 -0.165 0.000 0.950 345 T HN 0.176 nan 8.240 nan 0.000 0.441 346 V N 3.948 123.717 119.914 -0.241 0.000 2.539 346 V HA 0.625 4.737 4.120 -0.014 0.000 0.292 346 V C -0.482 175.441 176.094 -0.285 0.000 1.045 346 V CA -0.585 61.541 62.300 -0.289 0.000 0.945 346 V CB 1.120 32.767 31.823 -0.294 0.000 0.993 346 V HN 0.770 nan 8.190 nan 0.000 0.464 347 R N 4.119 124.424 120.500 -0.324 0.000 2.561 347 R HA 0.630 4.962 4.340 -0.014 0.000 0.297 347 R C -1.544 174.580 176.300 -0.293 0.000 0.969 347 R CA -0.707 55.240 56.100 -0.255 0.000 0.879 347 R CB 2.363 32.539 30.300 -0.207 0.000 1.178 347 R HN 0.581 nan 8.270 nan 0.000 0.445 348 V N 5.656 125.458 119.914 -0.187 0.000 2.383 348 V HA 0.354 4.466 4.120 -0.014 0.000 0.275 348 V C 0.013 176.088 176.094 -0.033 0.000 1.036 348 V CA -0.503 61.739 62.300 -0.097 0.000 0.889 348 V CB 1.111 32.956 31.823 0.038 0.000 0.985 348 V HN 0.526 nan 8.190 nan 0.000 0.459 349 L N 5.889 127.101 121.223 -0.019 0.000 2.334 349 L HA 0.668 4.999 4.340 -0.014 0.000 0.272 349 L C -0.512 176.391 176.870 0.055 0.000 1.020 349 L CA -0.628 54.203 54.840 -0.015 0.000 0.812 349 L CB 2.006 44.017 42.059 -0.080 0.000 1.264 349 L HN 0.417 nan 8.230 nan 0.000 0.439 350 I N 1.860 122.461 120.570 0.052 0.000 2.433 350 I HA 0.378 4.539 4.170 -0.014 0.000 0.292 350 I C -0.718 175.452 176.117 0.088 0.000 1.001 350 I CA -0.781 60.570 61.300 0.085 0.000 1.119 350 I CB 2.304 40.342 38.000 0.064 0.000 1.289 350 I HN 0.190 nan 8.210 nan 0.000 0.438 351 V N 4.768 124.776 119.914 0.157 0.000 2.357 351 V HA 0.321 4.433 4.120 -0.014 0.000 0.284 351 V C 0.404 176.564 176.094 0.109 0.000 1.018 351 V CA -0.596 61.799 62.300 0.160 0.000 0.841 351 V CB 1.463 33.477 31.823 0.319 0.000 0.991 351 V HN 0.867 nan 8.190 nan 0.000 0.437 352 T N 1.972 116.562 114.554 0.059 0.000 2.874 352 T HA 0.738 5.080 4.350 -0.014 0.000 0.281 352 T C 0.306 175.018 174.700 0.020 0.000 0.994 352 T CA 0.368 62.486 62.100 0.032 0.000 1.015 352 T CB 1.433 70.310 68.868 0.015 0.000 1.028 352 T HN 1.619 nan 8.240 nan 0.000 0.523 353 K N 0.000 120.405 120.400 0.008 0.000 2.780 353 K HA 0.000 4.311 4.320 -0.014 0.000 0.191 353 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 353 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543