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 3f3y_1_A DATA FIRST_RESID 4 DATA SEQUENCE DFLWFEGIAF PTMGFRSETL RKVRDEFVIR DEDVIILTYP KSGTNWLAEI DATA SEQUENCE LCLMHSKGDA KWIQSVPIWE RSPWVESEIG YTALSETESP RLFSSHLPIQ DATA SEQUENCE LFPKSFFSSK AKVIYLMRNP RDVLVSGYFF WKNMKFIKKP KSWEEYFEWF DATA SEQUENCE CQGTVLYGSW FDHIHGWMPM REEKNFLLLS YEELKQDTGR TIEKICQFLG DATA SEQUENCE KTLEPEELNL ILKNSSFQSM KENKMSNYSL LSVDYVVDKA QLLRKGVSGD DATA SEQUENCE WKNHFTVAQA EDFDKLFQEK MADLPRELFP WE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 175.973 176.300 -0.544 0.000 2.045 4 D CA 0.000 53.764 54.000 -0.393 0.000 0.868 4 D CB 0.000 40.736 40.800 -0.107 0.000 0.688 5 F N -0.976 118.967 119.950 -0.013 0.000 2.611 5 F HA 0.587 5.083 4.527 -0.052 0.000 0.324 5 F C -0.457 175.293 175.800 -0.083 0.000 1.061 5 F CA -1.292 56.606 58.000 -0.171 0.000 0.954 5 F CB 1.329 40.026 39.000 -0.506 0.000 1.301 5 F HN 0.396 nan 8.300 nan 0.000 0.482 6 L N 1.619 122.904 121.223 0.104 0.000 2.281 6 L HA 0.377 4.686 4.340 -0.052 0.000 0.285 6 L C -1.560 175.346 176.870 0.060 0.000 1.074 6 L CA -0.445 54.464 54.840 0.115 0.000 0.817 6 L CB 0.066 42.182 42.059 0.095 0.000 1.168 6 L HN 0.488 nan 8.230 nan 0.000 0.434 7 W N 6.309 127.723 121.300 0.190 0.000 2.391 7 W HA 0.527 5.155 4.660 -0.052 0.000 0.311 7 W C -0.900 175.777 176.519 0.264 0.000 1.087 7 W CA -0.149 57.310 57.345 0.190 0.000 1.209 7 W CB 1.388 30.909 29.460 0.100 0.000 1.273 7 W HN 0.476 nan 8.180 nan 0.000 0.482 8 F N 3.926 124.090 119.950 0.357 0.000 2.588 8 F HA 0.248 4.744 4.527 -0.053 0.000 0.318 8 F C 0.277 176.253 175.800 0.293 0.000 1.155 8 F CA -0.851 57.300 58.000 0.252 0.000 0.967 8 F CB 1.320 40.381 39.000 0.102 0.000 1.236 8 F HN 0.411 nan 8.300 nan 0.000 0.455 9 E N 4.078 124.010 120.200 -0.447 0.000 2.328 9 E HA -0.251 4.068 4.350 -0.052 0.000 0.233 9 E C 1.131 177.740 176.600 0.016 0.000 1.219 9 E CA 1.449 57.659 56.400 -0.318 0.000 0.717 9 E CB -1.532 27.870 29.700 -0.496 0.000 1.210 9 E HN 1.472 nan 8.360 nan 0.000 0.381 10 G N -1.007 107.900 108.800 0.178 0.000 2.179 10 G HA2 -0.305 3.624 3.960 -0.052 0.000 0.260 10 G HA3 -0.305 3.624 3.960 -0.052 0.000 0.260 10 G C 0.220 175.377 174.900 0.429 0.000 0.977 10 G CA 0.356 45.629 45.100 0.288 0.000 0.641 10 G HN 0.297 nan 8.290 nan 0.000 0.533 11 I N 1.165 121.882 120.570 0.244 0.000 2.441 11 I HA 0.718 4.857 4.170 -0.052 0.000 0.295 11 I C 0.769 176.481 176.117 -0.676 0.000 0.994 11 I CA -1.343 59.857 61.300 -0.168 0.000 1.144 11 I CB 1.231 39.124 38.000 -0.178 0.000 1.314 11 I HN 0.326 nan 8.210 nan 0.000 0.445 12 A N 6.529 128.531 122.820 -1.363 0.000 2.363 12 A HA 0.698 4.987 4.320 -0.052 0.000 0.270 12 A C -0.945 175.733 177.584 -1.510 0.000 1.121 12 A CA 0.045 51.060 52.037 -1.704 0.000 0.800 12 A CB 0.089 17.854 19.000 -2.060 0.000 1.052 12 A HN 0.491 nan 8.150 nan 0.000 0.493 13 F N 1.584 120.968 119.950 -0.944 0.000 2.588 13 F HA 0.513 5.010 4.527 -0.050 0.000 0.314 13 F C -2.170 173.236 175.800 -0.658 0.000 1.069 13 F CA -2.186 55.259 58.000 -0.925 0.000 0.931 13 F CB 2.269 40.843 39.000 -0.710 0.000 1.260 13 F HN 0.330 nan 8.300 nan 0.000 0.465 14 P HA 0.031 nan 4.420 nan 0.000 0.268 14 P C 0.555 177.882 177.300 0.045 0.000 1.208 14 P CA 0.176 63.217 63.100 -0.098 0.000 0.777 14 P CB 0.432 32.129 31.700 -0.005 0.000 0.875 15 T N -1.992 112.663 114.554 0.168 0.000 3.118 15 T HA 0.158 4.477 4.350 -0.052 0.000 0.260 15 T C 0.700 175.415 174.700 0.026 0.000 1.139 15 T CA 0.666 62.830 62.100 0.106 0.000 1.085 15 T CB -0.381 68.555 68.868 0.113 0.000 0.934 15 T HN 0.242 nan 8.240 nan 0.000 0.518 16 M N 0.840 120.402 119.600 -0.064 0.000 2.321 16 M HA 0.564 5.013 4.480 -0.052 0.000 0.315 16 M C 1.021 177.358 176.300 0.061 0.000 1.052 16 M CA -0.103 55.083 55.300 -0.190 0.000 0.936 16 M CB 2.230 34.426 32.600 -0.673 0.000 1.639 16 M HN 0.322 nan 8.290 nan 0.000 0.433 17 G N 1.950 110.757 108.800 0.011 0.000 2.176 17 G HA2 -0.226 3.702 3.960 -0.052 0.000 0.253 17 G HA3 -0.226 3.702 3.960 -0.052 0.000 0.253 17 G C -0.612 174.044 174.900 -0.406 0.000 0.979 17 G CA -0.300 44.722 45.100 -0.129 0.000 0.641 17 G HN 0.535 nan 8.290 nan 0.000 0.530 18 F N 0.090 119.969 119.950 -0.118 0.000 2.551 18 F HA 0.823 5.319 4.527 -0.051 0.000 0.316 18 F C 0.522 176.210 175.800 -0.187 0.000 1.089 18 F CA -0.977 56.917 58.000 -0.176 0.000 0.915 18 F CB 1.875 40.755 39.000 -0.201 0.000 1.186 18 F HN -0.011 nan 8.300 nan 0.000 0.456 19 R N 0.565 120.992 120.500 -0.121 0.000 2.673 19 R HA 0.408 4.717 4.340 -0.052 0.000 0.281 19 R C 0.419 176.572 176.300 -0.245 0.000 0.991 19 R CA -0.673 55.343 56.100 -0.140 0.000 0.896 19 R CB 2.247 32.470 30.300 -0.128 0.000 1.201 19 R HN 0.669 nan 8.270 nan 0.000 0.457 20 S N 1.673 117.272 115.700 -0.168 0.000 2.370 20 S HA -0.230 4.209 4.470 -0.052 0.000 0.226 20 S C 2.226 176.691 174.600 -0.224 0.000 1.033 20 S CA 2.029 60.119 58.200 -0.184 0.000 1.011 20 S CB 0.007 63.253 63.200 0.076 0.000 0.852 20 S HN 0.788 nan 8.310 nan 0.000 0.457 21 E N 0.873 120.987 120.200 -0.144 0.000 2.077 21 E HA -0.172 4.147 4.350 -0.052 0.000 0.193 21 E C 2.037 178.489 176.600 -0.247 0.000 0.989 21 E CA 1.859 58.180 56.400 -0.131 0.000 0.800 21 E CB -1.683 27.966 29.700 -0.084 0.000 0.746 21 E HN 0.618 nan 8.360 nan 0.000 0.452 22 T N 0.806 115.157 114.554 -0.338 0.000 2.777 22 T HA -0.007 4.312 4.350 -0.052 0.000 0.266 22 T C 2.134 176.475 174.700 -0.597 0.000 1.040 22 T CA 1.216 62.998 62.100 -0.531 0.000 1.141 22 T CB -0.244 68.324 68.868 -0.500 0.000 0.868 22 T HN 0.345 nan 8.240 nan 0.000 0.444 23 L N 0.526 121.371 121.223 -0.631 0.000 2.141 23 L HA -0.016 4.293 4.340 -0.052 0.000 0.209 23 L C 2.811 179.317 176.870 -0.607 0.000 1.094 23 L CA 0.822 55.180 54.840 -0.803 0.000 0.763 23 L CB -0.381 40.775 42.059 -1.506 0.000 0.908 23 L HN 0.079 nan 8.230 nan 0.000 0.437 24 R N 1.076 121.323 120.500 -0.422 0.000 2.066 24 R HA -0.129 4.180 4.340 -0.052 0.000 0.232 24 R C 2.116 178.404 176.300 -0.020 0.000 1.131 24 R CA 1.621 57.717 56.100 -0.006 0.000 0.955 24 R CB -0.243 30.119 30.300 0.104 0.000 0.851 24 R HN 0.236 nan 8.270 nan 0.000 0.432 25 K N -0.406 119.914 120.400 -0.134 0.000 2.025 25 K HA -0.061 4.228 4.320 -0.052 0.000 0.207 25 K C 2.017 178.633 176.600 0.028 0.000 1.049 25 K CA 1.514 57.761 56.287 -0.067 0.000 0.933 25 K CB -0.345 32.055 32.500 -0.167 0.000 0.714 25 K HN -0.034 nan 8.250 nan 0.000 0.438 26 V N 1.889 121.714 119.914 -0.149 0.000 2.250 26 V HA -0.341 3.748 4.120 -0.052 0.000 0.253 26 V C 2.483 178.635 176.094 0.096 0.000 1.065 26 V CA 2.369 64.664 62.300 -0.008 0.000 1.039 26 V CB -0.556 31.166 31.823 -0.167 0.000 0.647 26 V HN 0.327 nan 8.190 nan 0.000 0.446 27 R N 0.124 120.684 120.500 0.100 0.000 2.090 27 R HA -0.087 4.222 4.340 -0.052 0.000 0.228 27 R C 1.725 178.143 176.300 0.196 0.000 1.110 27 R CA 1.981 58.191 56.100 0.184 0.000 0.973 27 R CB -0.561 29.885 30.300 0.243 0.000 0.869 27 R HN 0.529 nan 8.270 nan 0.000 0.440 28 D N -0.696 119.804 120.400 0.167 0.000 2.379 28 D HA 0.048 4.657 4.640 -0.052 0.000 0.218 28 D C 0.971 177.362 176.300 0.152 0.000 1.006 28 D CA 0.785 54.876 54.000 0.152 0.000 0.893 28 D CB 0.422 41.295 40.800 0.122 0.000 1.019 28 D HN 0.382 nan 8.370 nan 0.000 0.503 29 E N -0.809 119.497 120.200 0.178 0.000 2.453 29 E HA 0.090 4.409 4.350 -0.052 0.000 0.211 29 E C 0.109 176.831 176.600 0.202 0.000 0.897 29 E CA -0.405 56.097 56.400 0.171 0.000 1.063 29 E CB 0.817 30.619 29.700 0.171 0.000 1.080 29 E HN 0.051 nan 8.360 nan 0.000 0.512 30 F N 2.282 122.312 119.950 0.133 0.000 2.495 30 F HA 0.101 4.634 4.527 0.009 0.000 0.365 30 F C -0.171 175.652 175.800 0.038 0.000 1.090 30 F CA -0.435 57.621 58.000 0.094 0.000 1.235 30 F CB 0.650 39.729 39.000 0.131 0.000 1.119 30 F HN -0.368 nan 8.300 nan 0.000 0.562 31 V N 7.894 127.404 119.914 -0.673 0.000 2.383 31 V HA 0.219 4.308 4.120 -0.052 0.000 0.275 31 V C 0.256 176.080 176.094 -0.450 0.000 1.036 31 V CA -0.757 61.304 62.300 -0.399 0.000 0.889 31 V CB 0.895 32.533 31.823 -0.309 0.000 0.985 31 V HN 0.480 nan 8.190 nan 0.000 0.459 32 I N 5.726 126.276 120.570 -0.033 0.000 2.331 32 I HA 0.449 4.588 4.170 -0.052 0.000 0.292 32 I C 0.562 176.740 176.117 0.102 0.000 0.998 32 I CA -0.196 61.204 61.300 0.167 0.000 1.267 32 I CB 1.444 39.665 38.000 0.369 0.000 1.386 32 I HN 0.603 nan 8.210 nan 0.000 0.476 33 R N 4.204 124.772 120.500 0.113 0.000 2.536 33 R HA 0.241 4.550 4.340 -0.052 0.000 0.279 33 R C 0.289 176.649 176.300 0.101 0.000 1.001 33 R CA -0.805 55.336 56.100 0.068 0.000 1.027 33 R CB 1.139 31.461 30.300 0.038 0.000 1.096 33 R HN 0.418 nan 8.270 nan 0.000 0.502 34 D N 1.507 121.943 120.400 0.061 0.000 2.309 34 D HA -0.114 4.495 4.640 -0.052 0.000 0.212 34 D C 0.748 177.075 176.300 0.044 0.000 0.968 34 D CA 1.343 55.375 54.000 0.053 0.000 0.882 34 D CB 0.275 41.088 40.800 0.022 0.000 0.918 34 D HN 0.490 nan 8.370 nan 0.000 0.503 35 E N 0.380 120.605 120.200 0.041 0.000 2.400 35 E HA 0.022 4.341 4.350 -0.052 0.000 0.195 35 E C -0.074 176.543 176.600 0.028 0.000 1.012 35 E CA 0.001 56.413 56.400 0.020 0.000 0.875 35 E CB 0.132 29.837 29.700 0.009 0.000 0.859 35 E HN 0.181 nan 8.360 nan 0.000 0.498 36 D N 0.400 120.849 120.400 0.082 0.000 2.506 36 D HA -0.009 4.600 4.640 -0.052 0.000 0.234 36 D C -0.412 175.877 176.300 -0.019 0.000 1.143 36 D CA 0.402 54.457 54.000 0.091 0.000 0.871 36 D CB 0.967 41.913 40.800 0.243 0.000 1.190 36 D HN -0.197 nan 8.370 nan 0.000 0.459 37 V N 3.793 123.636 119.914 -0.119 0.000 2.409 37 V HA 0.394 4.482 4.120 -0.052 0.000 0.291 37 V C 0.316 176.188 176.094 -0.369 0.000 1.020 37 V CA -0.690 61.508 62.300 -0.170 0.000 0.848 37 V CB 1.182 32.930 31.823 -0.126 0.000 0.990 37 V HN 0.305 nan 8.190 nan 0.000 0.430 38 I N 5.668 126.007 120.570 -0.384 0.000 2.406 38 I HA 0.493 4.632 4.170 -0.052 0.000 0.290 38 I C -0.411 175.474 176.117 -0.388 0.000 0.999 38 I CA -0.399 60.561 61.300 -0.567 0.000 1.124 38 I CB 2.013 39.690 38.000 -0.538 0.000 1.289 38 I HN 0.420 nan 8.210 nan 0.000 0.441 39 I N 6.911 127.270 120.570 -0.353 0.000 2.325 39 I HA 0.276 4.415 4.170 -0.052 0.000 0.291 39 I C -0.534 175.390 176.117 -0.321 0.000 1.019 39 I CA -0.265 60.851 61.300 -0.307 0.000 1.302 39 I CB 0.709 38.565 38.000 -0.240 0.000 1.401 39 I HN 0.315 nan 8.210 nan 0.000 0.485 40 L N 7.254 128.225 121.223 -0.420 0.000 2.295 40 L HA 0.486 4.795 4.340 -0.052 0.000 0.281 40 L C -0.017 176.537 176.870 -0.528 0.000 1.018 40 L CA -0.381 54.174 54.840 -0.476 0.000 0.841 40 L CB 1.152 42.778 42.059 -0.722 0.000 1.218 40 L HN 0.609 nan 8.230 nan 0.000 0.424 41 T N -1.322 113.087 114.554 -0.243 0.000 2.893 41 T HA 0.394 4.712 4.350 -0.052 0.000 0.291 41 T C -0.762 173.925 174.700 -0.022 0.000 1.028 41 T CA -0.726 61.270 62.100 -0.174 0.000 0.995 41 T CB 1.651 70.537 68.868 0.029 0.000 1.051 41 T HN 0.242 nan 8.240 nan 0.000 0.470 42 Y N 3.445 123.538 120.300 -0.345 0.000 2.442 42 Y HA 0.377 4.895 4.550 -0.052 0.000 0.330 42 Y C -2.349 173.440 175.900 -0.185 0.000 1.129 42 Y CA -1.767 56.077 58.100 -0.427 0.000 1.365 42 Y CB 0.639 38.914 38.460 -0.309 0.000 1.233 42 Y HN 0.480 nan 8.280 nan 0.000 0.529 43 P HA -0.044 nan 4.420 nan 0.000 0.264 43 P C -0.809 176.395 177.300 -0.161 0.000 1.183 43 P CA 0.599 63.297 63.100 -0.670 0.000 0.763 43 P CB 0.391 31.698 31.700 -0.656 0.000 0.807 44 K N 0.075 120.403 120.400 -0.119 0.000 3.399 44 K HA -0.090 4.199 4.320 -0.052 0.000 0.298 44 K C 0.289 176.882 176.600 -0.013 0.000 1.326 44 K CA 0.634 56.856 56.287 -0.108 0.000 0.874 44 K CB -2.831 29.605 32.500 -0.106 0.000 1.403 44 K HN 0.419 nan 8.250 nan 0.000 0.492 45 S N -0.510 115.224 115.700 0.057 0.000 2.557 45 S HA 0.352 4.791 4.470 -0.052 0.000 0.223 45 S C 1.186 175.912 174.600 0.211 0.000 0.969 45 S CA 0.420 58.682 58.200 0.104 0.000 0.927 45 S CB 1.007 64.300 63.200 0.154 0.000 0.806 45 S HN 0.734 nan 8.310 nan 0.000 0.489 46 G N 1.286 110.223 108.800 0.229 0.000 2.143 46 G HA2 -0.234 3.695 3.960 -0.052 0.000 0.175 46 G HA3 -0.234 3.695 3.960 -0.052 0.000 0.175 46 G C 0.663 175.711 174.900 0.248 0.000 1.004 46 G CA 0.224 45.569 45.100 0.408 0.000 0.671 46 G HN 0.393 nan 8.290 nan 0.000 0.512 47 T N 0.819 115.467 114.554 0.155 0.000 2.635 47 T HA -0.216 4.103 4.350 -0.052 0.000 0.267 47 T C 2.143 176.894 174.700 0.086 0.000 1.040 47 T CA 2.107 64.269 62.100 0.103 0.000 1.156 47 T CB -0.293 68.683 68.868 0.181 0.000 0.863 47 T HN 0.515 nan 8.240 nan 0.000 0.430 48 N N -0.085 118.684 118.700 0.115 0.000 2.106 48 N HA -0.066 4.643 4.740 -0.052 0.000 0.188 48 N C 1.387 177.004 175.510 0.179 0.000 1.029 48 N CA 0.885 53.999 53.050 0.107 0.000 0.848 48 N CB -0.345 38.179 38.487 0.062 0.000 1.007 48 N HN 0.350 nan 8.380 nan 0.000 0.423 49 W N 1.681 122.973 121.300 -0.013 0.000 2.290 49 W HA -0.185 4.444 4.660 -0.052 0.000 0.323 49 W C 2.017 178.517 176.519 -0.031 0.000 1.260 49 W CA 1.142 58.477 57.345 -0.016 0.000 1.266 49 W CB -1.062 28.400 29.460 0.003 0.000 1.149 49 W HN 0.156 nan 8.180 nan 0.000 0.482 50 L N 1.078 122.329 121.223 0.047 0.000 2.109 50 L HA 0.041 4.350 4.340 -0.052 0.000 0.207 50 L C 2.463 179.278 176.870 -0.091 0.000 1.086 50 L CA 2.642 57.388 54.840 -0.156 0.000 0.760 50 L CB -1.440 40.523 42.059 -0.160 0.000 0.910 50 L HN -0.007 nan 8.230 nan 0.000 0.437 51 A N -0.702 122.095 122.820 -0.037 0.000 1.940 51 A HA -0.264 4.025 4.320 -0.052 0.000 0.219 51 A C 2.273 179.849 177.584 -0.013 0.000 1.176 51 A CA 1.880 53.889 52.037 -0.045 0.000 0.631 51 A CB -0.610 18.363 19.000 -0.046 0.000 0.814 51 A HN 0.551 nan 8.150 nan 0.000 0.446 52 E N -0.048 120.175 120.200 0.038 0.000 2.072 52 E HA -0.053 4.266 4.350 -0.052 0.000 0.190 52 E C 1.738 178.365 176.600 0.044 0.000 0.982 52 E CA 0.967 57.404 56.400 0.062 0.000 0.803 52 E CB -0.312 29.463 29.700 0.125 0.000 0.755 52 E HN 0.625 nan 8.360 nan 0.000 0.453 53 I N 0.385 120.959 120.570 0.006 0.000 2.208 53 I HA -0.311 3.827 4.170 -0.052 0.000 0.245 53 I C 2.216 178.312 176.117 -0.035 0.000 1.097 53 I CA 1.021 62.292 61.300 -0.048 0.000 1.363 53 I CB -0.263 37.627 38.000 -0.183 0.000 1.051 53 I HN 0.195 nan 8.210 nan 0.000 0.413 54 L N -0.341 120.853 121.223 -0.049 0.000 2.027 54 L HA -0.233 4.075 4.340 -0.052 0.000 0.206 54 L C 2.748 179.619 176.870 0.003 0.000 1.074 54 L CA 1.231 56.047 54.840 -0.039 0.000 0.745 54 L CB -0.593 41.422 42.059 -0.073 0.000 0.898 54 L HN 0.381 nan 8.230 nan 0.000 0.433 55 C N -0.147 119.158 119.300 0.007 0.000 2.403 55 C HA -0.180 4.249 4.460 -0.052 0.000 0.279 55 C C 2.686 177.744 174.990 0.113 0.000 1.269 55 C CA 0.710 59.759 59.018 0.051 0.000 1.774 55 C CB -0.927 26.840 27.740 0.046 0.000 1.993 55 C HN 0.438 nan 8.230 nan 0.000 0.496 56 L N -0.847 120.426 121.223 0.084 0.000 2.307 56 L HA 0.012 4.320 4.340 -0.052 0.000 0.211 56 L C 2.542 179.453 176.870 0.068 0.000 1.099 56 L CA 0.798 55.690 54.840 0.088 0.000 0.816 56 L CB -0.353 41.747 42.059 0.068 0.000 0.952 56 L HN 0.327 nan 8.230 nan 0.000 0.455 57 M N -1.057 118.574 119.600 0.052 0.000 2.117 57 M HA -0.245 4.203 4.480 -0.052 0.000 0.262 57 M C 2.302 178.635 176.300 0.055 0.000 1.065 57 M CA 1.654 56.978 55.300 0.040 0.000 1.114 57 M CB -0.559 32.055 32.600 0.023 0.000 1.361 57 M HN 0.232 nan 8.290 nan 0.000 0.408 58 H N 0.255 119.309 119.070 -0.026 0.000 2.421 58 H HA -0.066 4.459 4.556 -0.050 0.000 0.298 58 H C 1.828 177.128 175.328 -0.046 0.000 1.087 58 H CA 1.827 57.844 56.048 -0.051 0.000 1.330 58 H CB 0.119 29.833 29.762 -0.080 0.000 1.388 58 H HN 0.361 nan 8.280 nan 0.000 0.526 59 S N -0.374 115.308 115.700 -0.030 0.000 2.582 59 S HA 0.158 4.597 4.470 -0.052 0.000 0.234 59 S C 0.350 174.977 174.600 0.045 0.000 0.961 59 S CA -0.376 57.825 58.200 0.002 0.000 0.953 59 S CB 0.047 63.402 63.200 0.258 0.000 0.800 59 S HN 0.359 nan 8.310 nan 0.000 0.471 60 K N 0.536 120.940 120.400 0.007 0.000 3.088 60 K HA -0.215 4.074 4.320 -0.052 0.000 0.273 60 K C 0.981 177.602 176.600 0.034 0.000 1.111 60 K CA 0.776 57.070 56.287 0.012 0.000 0.803 60 K CB -2.369 30.129 32.500 -0.003 0.000 1.226 60 K HN 1.237 nan 8.250 nan 0.000 0.485 61 G N 0.236 109.068 108.800 0.053 0.000 2.201 61 G HA2 -0.247 3.682 3.960 -0.052 0.000 0.212 61 G HA3 -0.247 3.682 3.960 -0.052 0.000 0.212 61 G C -0.348 174.587 174.900 0.059 0.000 0.994 61 G CA 0.137 45.267 45.100 0.050 0.000 0.644 61 G HN 0.434 nan 8.290 nan 0.000 0.508 62 D N 0.897 121.350 120.400 0.089 0.000 2.312 62 D HA 0.655 5.264 4.640 -0.052 0.000 0.252 62 D C 1.208 177.561 176.300 0.088 0.000 1.150 62 D CA 0.395 54.440 54.000 0.075 0.000 0.870 62 D CB 1.117 41.984 40.800 0.111 0.000 1.153 62 D HN 0.456 nan 8.370 nan 0.000 0.457 63 A N 4.569 127.393 122.820 0.006 0.000 2.275 63 A HA 0.010 4.299 4.320 -0.052 0.000 0.212 63 A C 1.916 179.451 177.584 -0.082 0.000 1.201 63 A CA 0.269 52.305 52.037 -0.001 0.000 0.843 63 A CB -0.324 18.667 19.000 -0.015 0.000 0.873 63 A HN 0.701 nan 8.150 nan 0.000 0.492 64 K N -0.299 119.955 120.400 -0.243 0.000 2.077 64 K HA -0.220 4.069 4.320 -0.052 0.000 0.213 64 K C 1.505 177.838 176.600 -0.445 0.000 1.051 64 K CA 2.297 58.275 56.287 -0.515 0.000 0.929 64 K CB -0.251 31.599 32.500 -1.083 0.000 0.715 64 K HN 0.704 nan 8.250 nan 0.000 0.451 65 W N 1.148 122.442 121.300 -0.010 0.000 2.576 65 W HA 0.041 4.672 4.660 -0.049 0.000 0.275 65 W C 2.026 178.527 176.519 -0.029 0.000 1.241 65 W CA 0.520 57.857 57.345 -0.014 0.000 1.328 65 W CB -0.242 29.221 29.460 0.005 0.000 1.092 65 W HN 0.199 nan 8.180 nan 0.000 0.586 66 I N -0.901 119.766 120.570 0.162 0.000 2.756 66 I HA -0.162 3.976 4.170 -0.052 0.000 0.262 66 I C 1.599 177.716 176.117 0.001 0.000 1.225 66 I CA 1.494 62.834 61.300 0.066 0.000 1.472 66 I CB -0.526 37.511 38.000 0.061 0.000 1.094 66 I HN -0.054 nan 8.210 nan 0.000 0.454 67 Q N 1.166 120.953 119.800 -0.022 0.000 2.356 67 Q HA 0.077 4.386 4.340 -0.052 0.000 0.205 67 Q C 1.775 177.739 176.000 -0.059 0.000 0.901 67 Q CA 0.934 56.708 55.803 -0.049 0.000 0.938 67 Q CB 0.515 29.216 28.738 -0.062 0.000 1.081 67 Q HN 0.761 nan 8.270 nan 0.000 0.517 68 S N -1.656 114.012 115.700 -0.053 0.000 2.589 68 S HA 0.195 4.634 4.470 -0.052 0.000 0.235 68 S C 0.472 175.055 174.600 -0.028 0.000 1.051 68 S CA -0.409 57.762 58.200 -0.048 0.000 0.978 68 S CB 0.659 63.816 63.200 -0.072 0.000 0.929 68 S HN -0.047 nan 8.310 nan 0.000 0.523 69 V N 3.668 123.570 119.914 -0.020 0.000 2.448 69 V HA 0.517 4.606 4.120 -0.052 0.000 0.295 69 V C -2.795 173.195 176.094 -0.175 0.000 1.025 69 V CA -2.317 59.949 62.300 -0.058 0.000 0.859 69 V CB 1.515 33.345 31.823 0.012 0.000 0.988 69 V HN 0.080 nan 8.190 nan 0.000 0.431 70 P HA 0.110 nan 4.420 nan 0.000 0.264 70 P C 1.042 177.969 177.300 -0.622 0.000 1.183 70 P CA 0.295 62.993 63.100 -0.669 0.000 0.763 70 P CB 0.690 31.750 31.700 -1.066 0.000 0.807 71 I N 3.092 123.347 120.570 -0.525 0.000 2.423 71 I HA -0.186 3.953 4.170 -0.052 0.000 0.254 71 I C 1.049 177.066 176.117 -0.167 0.000 1.151 71 I CA 1.181 62.350 61.300 -0.219 0.000 1.421 71 I CB -0.097 37.896 38.000 -0.012 0.000 1.079 71 I HN 0.453 nan 8.210 nan 0.000 0.431 72 W N 0.564 121.832 121.300 -0.053 0.000 3.256 72 W HA 0.215 4.842 4.660 -0.055 0.000 0.269 72 W C 1.468 177.936 176.519 -0.086 0.000 1.310 72 W CA -0.142 57.114 57.345 -0.147 0.000 1.673 72 W CB -0.921 28.500 29.460 -0.066 0.000 1.115 72 W HN 0.062 nan 8.180 nan 0.000 0.686 73 E N 0.273 120.411 120.200 -0.103 0.000 2.389 73 E HA 0.095 4.414 4.350 -0.052 0.000 0.199 73 E C 2.034 178.612 176.600 -0.038 0.000 0.978 73 E CA 0.012 56.403 56.400 -0.016 0.000 0.912 73 E CB 0.120 29.784 29.700 -0.060 0.000 0.907 73 E HN 0.281 nan 8.360 nan 0.000 0.494 74 R N 0.304 120.758 120.500 -0.078 0.000 2.140 74 R HA 0.125 4.433 4.340 -0.052 0.000 0.213 74 R C 0.939 177.207 176.300 -0.053 0.000 1.059 74 R CA 0.586 56.650 56.100 -0.060 0.000 1.000 74 R CB 0.403 30.666 30.300 -0.061 0.000 0.910 74 R HN -0.164 nan 8.270 nan 0.000 0.455 75 S N 1.343 116.999 115.700 -0.073 0.000 2.216 75 S HA 0.293 4.731 4.470 -0.052 0.000 0.156 75 S C -2.594 171.914 174.600 -0.153 0.000 1.665 75 S CA -1.671 56.480 58.200 -0.082 0.000 1.262 75 S CB 0.797 63.923 63.200 -0.123 0.000 1.207 75 S HN -0.054 nan 8.310 nan 0.000 0.427 76 P HA 0.159 nan 4.420 nan 0.000 0.272 76 P C -0.456 176.809 177.300 -0.058 0.000 1.240 76 P CA -0.457 62.617 63.100 -0.042 0.000 0.791 76 P CB 0.483 32.218 31.700 0.059 0.000 0.978 77 W N 1.341 122.715 121.300 0.124 0.000 2.358 77 W HA 0.095 4.722 4.660 -0.055 0.000 0.307 77 W C 1.613 178.153 176.519 0.035 0.000 1.203 77 W CA -0.255 57.161 57.345 0.119 0.000 1.279 77 W CB 1.207 30.777 29.460 0.184 0.000 1.264 77 W HN 0.180 nan 8.180 nan 0.000 0.474 78 V N 4.830 124.865 119.914 0.202 0.000 2.343 78 V HA -0.294 3.794 4.120 -0.052 0.000 0.247 78 V C 2.335 178.406 176.094 -0.038 0.000 1.051 78 V CA 2.598 64.829 62.300 -0.114 0.000 1.036 78 V CB -0.199 31.392 31.823 -0.387 0.000 0.654 78 V HN 0.587 nan 8.190 nan 0.000 0.451 79 E N 1.183 121.476 120.200 0.154 0.000 2.268 79 E HA -0.096 4.222 4.350 -0.052 0.000 0.195 79 E C 1.307 177.864 176.600 -0.072 0.000 0.995 79 E CA 0.893 57.372 56.400 0.132 0.000 0.836 79 E CB -0.601 29.360 29.700 0.435 0.000 0.763 79 E HN 0.721 nan 8.360 nan 0.000 0.491 80 S N 0.627 116.222 115.700 -0.177 0.000 2.585 80 S HA 0.070 4.509 4.470 -0.052 0.000 0.273 80 S C 0.977 175.372 174.600 -0.342 0.000 1.339 80 S CA -0.618 57.164 58.200 -0.697 0.000 1.028 80 S CB 1.706 64.557 63.200 -0.581 0.000 0.906 80 S HN 0.080 nan 8.310 nan 0.000 0.528 81 E N 1.131 121.098 120.200 -0.389 0.000 2.058 81 E HA -0.155 4.164 4.350 -0.052 0.000 0.194 81 E C 1.775 178.352 176.600 -0.038 0.000 0.997 81 E CA 1.515 57.815 56.400 -0.166 0.000 0.801 81 E CB -0.318 29.282 29.700 -0.167 0.000 0.746 81 E HN 0.761 nan 8.360 nan 0.000 0.450 82 I N 0.541 121.074 120.570 -0.062 0.000 2.353 82 I HA -0.127 4.012 4.170 -0.052 0.000 0.248 82 I C 2.468 178.607 176.117 0.036 0.000 1.119 82 I CA 1.086 62.391 61.300 0.007 0.000 1.417 82 I CB -0.209 37.804 38.000 0.023 0.000 1.078 82 I HN 0.094 nan 8.210 nan 0.000 0.421 83 G N -0.471 108.353 108.800 0.040 0.000 2.396 83 G HA2 -0.301 3.628 3.960 -0.052 0.000 0.214 83 G HA3 -0.301 3.628 3.960 -0.052 0.000 0.214 83 G C 1.609 176.505 174.900 -0.006 0.000 1.166 83 G CA 0.361 45.486 45.100 0.041 0.000 0.793 83 G HN 0.357 nan 8.290 nan 0.000 0.533 84 Y N 2.000 122.227 120.300 -0.122 0.000 2.165 84 Y HA -0.162 4.356 4.550 -0.053 0.000 0.286 84 Y C 2.887 178.786 175.900 -0.001 0.000 1.155 84 Y CA 2.286 60.321 58.100 -0.108 0.000 1.164 84 Y CB -0.314 38.076 38.460 -0.117 0.000 0.978 84 Y HN 0.180 nan 8.280 nan 0.000 0.513 85 T N 0.220 114.775 114.554 0.002 0.000 2.851 85 T HA 0.003 4.322 4.350 -0.052 0.000 0.262 85 T C 2.094 176.743 174.700 -0.084 0.000 1.043 85 T CA 1.073 63.135 62.100 -0.065 0.000 1.140 85 T CB -0.569 68.320 68.868 0.035 0.000 0.872 85 T HN 0.451 nan 8.240 nan 0.000 0.446 86 A N 1.134 123.929 122.820 -0.041 0.000 1.930 86 A HA 0.098 4.387 4.320 -0.052 0.000 0.217 86 A C 2.242 179.790 177.584 -0.060 0.000 1.175 86 A CA 1.007 53.024 52.037 -0.033 0.000 0.627 86 A CB -0.750 18.251 19.000 0.002 0.000 0.815 86 A HN 0.438 nan 8.150 nan 0.000 0.443 87 L N 0.380 121.554 121.223 -0.080 0.000 2.056 87 L HA -0.175 4.134 4.340 -0.052 0.000 0.207 87 L C 3.008 179.813 176.870 -0.108 0.000 1.078 87 L CA 1.606 56.394 54.840 -0.085 0.000 0.749 87 L CB -0.439 41.544 42.059 -0.127 0.000 0.901 87 L HN 0.602 nan 8.230 nan 0.000 0.433 88 S N -0.855 114.748 115.700 -0.162 0.000 2.442 88 S HA -0.143 4.296 4.470 -0.052 0.000 0.236 88 S C 1.511 176.020 174.600 -0.151 0.000 1.007 88 S CA 0.925 58.988 58.200 -0.229 0.000 0.965 88 S CB -0.267 62.748 63.200 -0.308 0.000 0.773 88 S HN 0.412 nan 8.310 nan 0.000 0.504 89 E N 1.271 121.406 120.200 -0.109 0.000 2.479 89 E HA 0.163 4.481 4.350 -0.052 0.000 0.193 89 E C -0.162 176.405 176.600 -0.056 0.000 1.049 89 E CA 0.192 56.548 56.400 -0.073 0.000 0.870 89 E CB 0.073 29.740 29.700 -0.054 0.000 0.944 89 E HN 0.466 nan 8.360 nan 0.000 0.492 90 T N 1.995 116.514 114.554 -0.058 0.000 2.795 90 T HA 0.229 4.548 4.350 -0.052 0.000 0.282 90 T C 0.224 174.901 174.700 -0.039 0.000 0.980 90 T CA -0.517 61.559 62.100 -0.040 0.000 1.012 90 T CB 1.673 70.524 68.868 -0.027 0.000 0.936 90 T HN -0.034 nan 8.240 nan 0.000 0.457 91 E N 1.701 121.881 120.200 -0.033 0.000 2.390 91 E HA 0.265 4.584 4.350 -0.052 0.000 0.261 91 E C 0.052 176.636 176.600 -0.025 0.000 1.076 91 E CA -0.419 55.962 56.400 -0.031 0.000 0.905 91 E CB 0.632 30.314 29.700 -0.029 0.000 0.984 91 E HN 0.453 nan 8.360 nan 0.000 0.427 92 S N 2.241 117.929 115.700 -0.020 0.000 2.579 92 S HA 0.169 4.608 4.470 -0.052 0.000 0.275 92 S C -1.940 172.643 174.600 -0.028 0.000 1.345 92 S CA -1.061 57.130 58.200 -0.015 0.000 1.031 92 S CB 0.086 63.281 63.200 -0.007 0.000 0.892 92 S HN 0.375 nan 8.310 nan 0.000 0.529 93 P HA 0.376 nan 4.420 nan 0.000 0.292 93 P C -1.002 176.260 177.300 -0.062 0.000 1.287 93 P CA -0.566 62.505 63.100 -0.048 0.000 0.800 93 P CB 0.567 32.224 31.700 -0.073 0.000 0.945 94 R N 2.030 122.541 120.500 0.019 0.000 2.297 94 R HA 0.508 4.817 4.340 -0.052 0.000 0.308 94 R C -0.308 176.038 176.300 0.076 0.000 1.029 94 R CA -0.969 55.186 56.100 0.091 0.000 0.929 94 R CB 0.742 31.194 30.300 0.253 0.000 1.046 94 R HN 0.370 nan 8.270 nan 0.000 0.461 95 L N 4.874 126.115 121.223 0.030 0.000 2.309 95 L HA 0.581 4.889 4.340 -0.052 0.000 0.282 95 L C -1.051 175.898 176.870 0.130 0.000 1.036 95 L CA -0.254 54.564 54.840 -0.035 0.000 0.806 95 L CB 0.848 42.840 42.059 -0.113 0.000 1.220 95 L HN 0.636 nan 8.230 nan 0.000 0.429 96 F N 0.889 120.801 119.950 -0.064 0.000 2.741 96 F HA 0.812 5.308 4.527 -0.050 0.000 0.313 96 F C -0.824 174.911 175.800 -0.109 0.000 1.153 96 F CA -0.868 57.082 58.000 -0.083 0.000 0.931 96 F CB 0.977 39.957 39.000 -0.034 0.000 1.335 96 F HN 0.306 nan 8.300 nan 0.000 0.460 97 S N 0.413 116.150 115.700 0.062 0.000 2.607 97 S HA 0.814 5.252 4.470 -0.052 0.000 0.303 97 S C -1.191 173.460 174.600 0.084 0.000 1.086 97 S CA -0.755 57.375 58.200 -0.116 0.000 0.995 97 S CB 1.758 64.724 63.200 -0.391 0.000 1.084 97 S HN 0.820 nan 8.310 nan 0.000 0.507 98 S N -0.254 115.461 115.700 0.026 0.000 2.537 98 S HA 0.410 4.849 4.470 -0.052 0.000 0.270 98 S C -1.102 173.493 174.600 -0.009 0.000 1.142 98 S CA -0.599 57.716 58.200 0.192 0.000 0.870 98 S CB 0.670 64.174 63.200 0.507 0.000 1.112 98 S HN 0.798 nan 8.310 nan 0.000 0.466 99 H N 2.971 122.184 119.070 0.237 0.000 2.594 99 H HA 0.339 4.865 4.556 -0.050 0.000 0.279 99 H C 0.010 175.588 175.328 0.416 0.000 1.042 99 H CA -0.065 55.961 56.048 -0.036 0.000 1.177 99 H CB 0.063 29.207 29.762 -1.029 0.000 1.524 99 H HN 0.344 nan 8.280 nan 0.000 0.537 100 L N 3.892 125.543 121.223 0.714 0.000 2.499 100 L HA 0.063 4.372 4.340 -0.052 0.000 0.273 100 L C -1.847 175.467 176.870 0.739 0.000 1.195 100 L CA -1.562 53.760 54.840 0.804 0.000 0.882 100 L CB 0.078 42.631 42.059 0.823 0.000 1.133 100 L HN -0.078 nan 8.230 nan 0.000 0.483 101 P HA -0.006 nan 4.420 nan 0.000 0.270 101 P C 0.964 178.323 177.300 0.098 0.000 1.223 101 P CA -0.121 63.090 63.100 0.184 0.000 0.785 101 P CB 0.952 32.760 31.700 0.179 0.000 0.923 102 I N 1.198 121.439 120.570 -0.548 0.000 2.248 102 I HA -0.309 3.830 4.170 -0.052 0.000 0.248 102 I C 2.076 178.115 176.117 -0.131 0.000 1.107 102 I CA 1.616 62.407 61.300 -0.849 0.000 1.373 102 I CB -0.190 37.034 38.000 -1.293 0.000 1.055 102 I HN 0.389 nan 8.210 nan 0.000 0.418 103 Q N 0.440 120.200 119.800 -0.067 0.000 2.488 103 Q HA -0.115 4.194 4.340 -0.052 0.000 0.211 103 Q C 1.520 177.632 176.000 0.187 0.000 0.967 103 Q CA 1.218 57.039 55.803 0.031 0.000 0.926 103 Q CB -0.101 28.634 28.738 -0.005 0.000 0.992 103 Q HN 0.581 nan 8.270 nan 0.000 0.506 104 L N -0.355 121.053 121.223 0.308 0.000 2.693 104 L HA 0.349 4.658 4.340 -0.052 0.000 0.235 104 L C 0.159 177.318 176.870 0.480 0.000 1.127 104 L CA -0.426 54.666 54.840 0.420 0.000 0.914 104 L CB 0.235 42.609 42.059 0.525 0.000 1.193 104 L HN 0.021 nan 8.230 nan 0.000 0.502 105 F N 2.974 123.145 119.950 0.368 0.000 2.412 105 F HA 0.330 4.834 4.527 -0.038 0.000 0.348 105 F C -1.766 174.294 175.800 0.433 0.000 1.102 105 F CA -2.857 55.399 58.000 0.426 0.000 1.196 105 F CB 0.566 39.888 39.000 0.536 0.000 1.144 105 F HN -0.222 nan 8.300 nan 0.000 0.541 106 P HA -0.057 nan 4.420 nan 0.000 0.255 106 P C 0.307 177.805 177.300 0.330 0.000 1.151 106 P CA 0.970 64.108 63.100 0.062 0.000 0.767 106 P CB 0.036 31.727 31.700 -0.015 0.000 0.736 107 K N 3.200 123.832 120.400 0.386 0.000 2.160 107 K HA -0.226 4.062 4.320 -0.052 0.000 0.206 107 K C 2.182 179.055 176.600 0.456 0.000 1.047 107 K CA 2.310 58.892 56.287 0.491 0.000 0.930 107 K CB -1.540 31.141 32.500 0.303 0.000 0.720 107 K HN 0.480 nan 8.250 nan 0.000 0.450 108 S N -0.505 115.383 115.700 0.314 0.000 2.440 108 S HA -0.157 4.282 4.470 -0.052 0.000 0.240 108 S C 1.716 176.460 174.600 0.240 0.000 1.014 108 S CA 1.597 59.939 58.200 0.236 0.000 0.980 108 S CB -0.659 62.651 63.200 0.184 0.000 0.775 108 S HN 0.689 nan 8.310 nan 0.000 0.499 109 F N 1.005 121.028 119.950 0.121 0.000 2.259 109 F HA 0.182 4.672 4.527 -0.060 0.000 0.298 109 F C 1.233 176.991 175.800 -0.070 0.000 1.088 109 F CA 0.809 58.819 58.000 0.016 0.000 1.358 109 F CB -0.474 38.546 39.000 0.033 0.000 1.040 109 F HN 0.255 nan 8.300 nan 0.000 0.505 110 F N 0.436 120.379 119.950 -0.011 0.000 2.604 110 F HA -0.019 4.475 4.527 -0.055 0.000 0.298 110 F C 2.407 178.108 175.800 -0.167 0.000 1.131 110 F CA 0.886 58.772 58.000 -0.189 0.000 1.457 110 F CB -0.609 38.419 39.000 0.046 0.000 1.095 110 F HN 0.150 nan 8.300 nan 0.000 0.574 111 S N -1.675 114.037 115.700 0.020 0.000 2.557 111 S HA 0.162 4.601 4.470 -0.052 0.000 0.223 111 S C 0.615 175.188 174.600 -0.044 0.000 0.969 111 S CA -0.105 58.097 58.200 0.004 0.000 0.927 111 S CB -0.554 62.675 63.200 0.049 0.000 0.806 111 S HN 0.147 nan 8.310 nan 0.000 0.489 112 S N 0.797 116.423 115.700 -0.122 0.000 2.681 112 S HA 0.546 4.985 4.470 -0.052 0.000 0.299 112 S C 0.035 174.571 174.600 -0.107 0.000 1.113 112 S CA -0.874 57.282 58.200 -0.073 0.000 1.013 112 S CB 1.510 64.716 63.200 0.010 0.000 1.076 112 S HN 0.213 nan 8.310 nan 0.000 0.534 113 K N 0.642 121.030 120.400 -0.020 0.000 2.410 113 K HA 0.350 4.639 4.320 -0.052 0.000 0.200 113 K C 0.633 177.274 176.600 0.069 0.000 1.023 113 K CA -0.022 56.267 56.287 0.003 0.000 1.149 113 K CB 0.109 32.609 32.500 -0.000 0.000 0.859 113 K HN 0.736 nan 8.250 nan 0.000 0.514 114 A N 1.953 124.865 122.820 0.154 0.000 2.555 114 A HA -0.032 4.257 4.320 -0.052 0.000 0.233 114 A C -0.158 177.612 177.584 0.311 0.000 1.060 114 A CA 0.505 52.695 52.037 0.255 0.000 0.759 114 A CB 0.188 19.439 19.000 0.418 0.000 0.995 114 A HN 0.164 nan 8.150 nan 0.000 0.506 115 K N 1.111 121.610 120.400 0.165 0.000 2.213 115 K HA 0.465 4.754 4.320 -0.052 0.000 0.270 115 K C -0.648 176.048 176.600 0.159 0.000 1.002 115 K CA -0.484 55.904 56.287 0.170 0.000 0.868 115 K CB 1.554 34.014 32.500 -0.066 0.000 1.093 115 K HN 0.601 nan 8.250 nan 0.000 0.454 116 V N 1.430 121.465 119.914 0.201 0.000 2.459 116 V HA 0.555 4.644 4.120 -0.052 0.000 0.295 116 V C -0.179 175.770 176.094 -0.241 0.000 1.029 116 V CA -0.940 61.292 62.300 -0.112 0.000 0.874 116 V CB 1.146 32.790 31.823 -0.298 0.000 0.985 116 V HN 0.583 nan 8.190 nan 0.000 0.438 117 I N 5.269 125.639 120.570 -0.334 0.000 2.328 117 I HA 0.336 4.475 4.170 -0.052 0.000 0.287 117 I C -0.909 174.898 176.117 -0.516 0.000 1.012 117 I CA -0.505 60.524 61.300 -0.453 0.000 1.195 117 I CB 1.086 38.903 38.000 -0.304 0.000 1.350 117 I HN 0.747 nan 8.210 nan 0.000 0.464 118 Y N 7.468 127.296 120.300 -0.786 0.000 2.404 118 Y HA 0.435 4.953 4.550 -0.054 0.000 0.344 118 Y C -0.712 175.006 175.900 -0.304 0.000 0.995 118 Y CA -0.463 57.283 58.100 -0.590 0.000 1.201 118 Y CB 1.011 39.087 38.460 -0.641 0.000 1.151 118 Y HN 0.488 nan 8.280 nan 0.000 0.517 119 L N 8.835 129.708 121.223 -0.584 0.000 2.287 119 L HA 0.479 4.788 4.340 -0.052 0.000 0.287 119 L C -0.523 176.240 176.870 -0.179 0.000 1.022 119 L CA -0.501 54.189 54.840 -0.251 0.000 0.814 119 L CB 0.805 42.779 42.059 -0.142 0.000 1.217 119 L HN 0.786 nan 8.230 nan 0.000 0.420 120 M N 4.349 124.057 119.600 0.181 0.000 2.598 120 M HA 0.694 5.142 4.480 -0.052 0.000 0.317 120 M C -0.831 175.776 176.300 0.512 0.000 1.201 120 M CA -0.626 54.940 55.300 0.443 0.000 0.971 120 M CB 1.950 34.970 32.600 0.700 0.000 1.657 120 M HN 0.664 nan 8.290 nan 0.000 0.470 121 R N 1.420 122.243 120.500 0.539 0.000 2.707 121 R HA 0.305 4.614 4.340 -0.052 0.000 0.272 121 R C -1.311 174.784 176.300 -0.342 0.000 1.011 121 R CA -0.792 55.444 56.100 0.226 0.000 0.893 121 R CB 1.593 31.927 30.300 0.057 0.000 1.233 121 R HN 0.949 nan 8.270 nan 0.000 0.464 122 N N 3.745 121.811 118.700 -1.056 0.000 2.411 122 N HA -0.009 4.700 4.740 -0.052 0.000 0.265 122 N C -1.714 173.103 175.510 -1.156 0.000 1.266 122 N CA -1.248 50.663 53.050 -1.898 0.000 0.889 122 N CB 1.066 38.704 38.487 -1.416 0.000 1.069 122 N HN 0.374 nan 8.380 nan 0.000 0.476 123 P HA -0.080 nan 4.420 nan 0.000 0.226 123 P C 0.673 177.416 177.300 -0.928 0.000 1.153 123 P CA 0.983 63.424 63.100 -1.098 0.000 0.777 123 P CB 0.374 31.116 31.700 -1.597 0.000 0.794 124 R N 0.047 119.864 120.500 -1.138 0.000 2.075 124 R HA -0.082 4.227 4.340 -0.052 0.000 0.232 124 R C 1.902 177.873 176.300 -0.549 0.000 1.126 124 R CA 1.363 56.786 56.100 -1.127 0.000 0.963 124 R CB -0.659 28.452 30.300 -1.982 0.000 0.858 124 R HN 0.186 nan 8.270 nan 0.000 0.435 125 D N 0.338 120.434 120.400 -0.507 0.000 2.117 125 D HA -0.098 4.511 4.640 -0.052 0.000 0.198 125 D C 2.039 178.203 176.300 -0.226 0.000 0.982 125 D CA 1.033 54.885 54.000 -0.246 0.000 0.828 125 D CB -0.156 40.492 40.800 -0.254 0.000 0.967 125 D HN -0.001 nan 8.370 nan 0.000 0.464 126 V N 1.598 121.340 119.914 -0.286 0.000 2.332 126 V HA -0.216 3.873 4.120 -0.052 0.000 0.248 126 V C 2.615 178.641 176.094 -0.113 0.000 1.055 126 V CA 1.076 63.309 62.300 -0.112 0.000 1.038 126 V CB -0.536 31.344 31.823 0.095 0.000 0.651 126 V HN 0.175 nan 8.190 nan 0.000 0.450 127 L N -0.245 120.685 121.223 -0.488 0.000 1.989 127 L HA -0.192 4.116 4.340 -0.052 0.000 0.211 127 L C 2.453 179.376 176.870 0.087 0.000 1.071 127 L CA 1.804 56.312 54.840 -0.555 0.000 0.749 127 L CB -0.221 41.284 42.059 -0.923 0.000 0.890 127 L HN 0.154 nan 8.230 nan 0.000 0.431 128 V N -0.953 119.044 119.914 0.139 0.000 2.343 128 V HA -0.307 3.782 4.120 -0.052 0.000 0.247 128 V C 2.733 178.956 176.094 0.215 0.000 1.051 128 V CA 1.953 64.412 62.300 0.266 0.000 1.036 128 V CB -0.436 31.516 31.823 0.215 0.000 0.654 128 V HN 0.601 nan 8.190 nan 0.000 0.451 129 S N 0.274 116.021 115.700 0.078 0.000 2.359 129 S HA -0.147 4.292 4.470 -0.052 0.000 0.224 129 S C 2.071 176.629 174.600 -0.069 0.000 1.035 129 S CA 1.882 60.084 58.200 0.004 0.000 1.018 129 S CB -0.634 62.507 63.200 -0.098 0.000 0.876 129 S HN 0.642 nan 8.310 nan 0.000 0.448 130 G N -0.563 108.202 108.800 -0.060 0.000 2.402 130 G HA2 -0.200 3.728 3.960 -0.052 0.000 0.216 130 G HA3 -0.200 3.728 3.960 -0.052 0.000 0.216 130 G C 1.283 175.932 174.900 -0.417 0.000 1.162 130 G CA 0.911 45.842 45.100 -0.281 0.000 0.777 130 G HN 0.662 nan 8.290 nan 0.000 0.539 131 Y N 0.579 120.669 120.300 -0.351 0.000 2.114 131 Y HA -0.217 4.301 4.550 -0.052 0.000 0.282 131 Y C 2.368 177.986 175.900 -0.471 0.000 1.165 131 Y CA 2.055 59.752 58.100 -0.673 0.000 1.148 131 Y CB -0.257 37.924 38.460 -0.465 0.000 0.972 131 Y HN 0.190 nan 8.280 nan 0.000 0.504 132 F N -1.649 118.069 119.950 -0.385 0.000 2.293 132 F HA -0.113 4.383 4.527 -0.052 0.000 0.297 132 F C 2.092 177.727 175.800 -0.275 0.000 1.089 132 F CA 0.954 58.728 58.000 -0.378 0.000 1.377 132 F CB -0.604 38.279 39.000 -0.193 0.000 1.051 132 F HN 0.135 nan 8.300 nan 0.000 0.511 133 F N -0.178 119.589 119.950 -0.306 0.000 2.102 133 F HA -0.185 4.310 4.527 -0.053 0.000 0.298 133 F C 1.713 177.355 175.800 -0.264 0.000 1.105 133 F CA 1.391 59.166 58.000 -0.375 0.000 1.239 133 F CB -0.860 37.752 39.000 -0.647 0.000 0.991 133 F HN -0.053 nan 8.300 nan 0.000 0.474 134 W N 0.876 122.099 121.300 -0.127 0.000 2.538 134 W HA -0.088 4.540 4.660 -0.053 0.000 0.254 134 W C 2.187 178.534 176.519 -0.287 0.000 1.249 134 W CA 0.283 57.489 57.345 -0.232 0.000 1.253 134 W CB -0.424 28.997 29.460 -0.065 0.000 1.130 134 W HN -0.050 nan 8.180 nan 0.000 0.618 135 K N 0.497 120.831 120.400 -0.110 0.000 2.026 135 K HA -0.140 4.149 4.320 -0.052 0.000 0.208 135 K C 1.315 177.849 176.600 -0.109 0.000 1.048 135 K CA 1.336 57.553 56.287 -0.116 0.000 0.929 135 K CB -0.359 32.054 32.500 -0.146 0.000 0.713 135 K HN 0.061 nan 8.250 nan 0.000 0.439 136 N N 0.029 118.637 118.700 -0.154 0.000 2.461 136 N HA 0.002 4.710 4.740 -0.052 0.000 0.188 136 N C -0.229 175.194 175.510 -0.145 0.000 1.134 136 N CA 0.579 53.555 53.050 -0.122 0.000 0.878 136 N CB 0.198 38.625 38.487 -0.099 0.000 0.972 136 N HN 0.101 nan 8.380 nan 0.000 0.456 137 M N 0.530 119.997 119.600 -0.222 0.000 2.084 137 M HA 0.173 4.621 4.480 -0.052 0.000 0.351 137 M C 1.188 177.307 176.300 -0.301 0.000 1.240 137 M CA -0.065 55.037 55.300 -0.330 0.000 1.083 137 M CB 1.048 33.355 32.600 -0.487 0.000 1.593 137 M HN -0.100 nan 8.290 nan 0.000 0.463 138 K N 2.229 122.531 120.400 -0.163 0.000 2.283 138 K HA -0.089 4.200 4.320 -0.052 0.000 0.202 138 K C 0.813 177.428 176.600 0.026 0.000 1.048 138 K CA 1.328 57.612 56.287 -0.005 0.000 0.948 138 K CB 0.001 32.573 32.500 0.121 0.000 0.742 138 K HN 0.662 nan 8.250 nan 0.000 0.458 139 F N -1.485 118.490 119.950 0.042 0.000 2.683 139 F HA 0.409 4.905 4.527 -0.051 0.000 0.306 139 F C 0.053 175.868 175.800 0.025 0.000 1.102 139 F CA -1.020 56.996 58.000 0.027 0.000 1.244 139 F CB 0.023 39.046 39.000 0.038 0.000 1.029 139 F HN -0.305 nan 8.300 nan 0.000 0.545 140 I N 2.000 122.440 120.570 -0.216 0.000 2.460 140 I HA 0.477 4.616 4.170 -0.052 0.000 0.298 140 I C 0.575 176.659 176.117 -0.056 0.000 0.989 140 I CA -0.722 60.513 61.300 -0.109 0.000 1.173 140 I CB 1.476 39.346 38.000 -0.215 0.000 1.338 140 I HN 0.139 nan 8.210 nan 0.000 0.456 141 K N 4.607 124.947 120.400 -0.099 0.000 2.402 141 K HA 0.588 4.877 4.320 -0.052 0.000 0.285 141 K C 0.014 176.735 176.600 0.202 0.000 1.054 141 K CA -0.334 55.908 56.287 -0.075 0.000 1.001 141 K CB -0.603 31.654 32.500 -0.405 0.000 0.946 141 K HN 0.688 nan 8.250 nan 0.000 0.473 142 K N 4.480 125.001 120.400 0.203 0.000 2.172 142 K HA 0.573 4.862 4.320 -0.052 0.000 0.276 142 K C -1.954 174.804 176.600 0.263 0.000 1.013 142 K CA -1.582 54.842 56.287 0.228 0.000 0.913 142 K CB 0.161 32.719 32.500 0.097 0.000 1.055 142 K HN 0.766 nan 8.250 nan 0.000 0.461 143 P HA 0.223 nan 4.420 nan 0.000 0.272 143 P C 0.787 178.044 177.300 -0.071 0.000 1.223 143 P CA -0.054 62.880 63.100 -0.277 0.000 0.784 143 P CB 1.108 32.594 31.700 -0.357 0.000 0.923 144 K N 0.608 120.948 120.400 -0.100 0.000 2.211 144 K HA 0.012 4.301 4.320 -0.052 0.000 0.203 144 K C 1.274 177.881 176.600 0.011 0.000 1.050 144 K CA 1.664 57.943 56.287 -0.014 0.000 0.945 144 K CB -0.644 31.850 32.500 -0.010 0.000 0.732 144 K HN 0.892 nan 8.250 nan 0.000 0.451 145 S N -3.933 111.763 115.700 -0.006 0.000 2.595 145 S HA 0.260 4.699 4.470 -0.052 0.000 0.270 145 S C 0.314 174.938 174.600 0.041 0.000 1.145 145 S CA -0.074 58.156 58.200 0.051 0.000 0.825 145 S CB -0.091 63.113 63.200 0.007 0.000 1.107 145 S HN 0.478 nan 8.310 nan 0.000 0.461 146 W N 1.570 122.761 121.300 -0.183 0.000 2.335 146 W HA -0.178 4.451 4.660 -0.052 0.000 0.311 146 W C 1.088 177.446 176.519 -0.268 0.000 1.213 146 W CA 2.498 59.555 57.345 -0.480 0.000 1.274 146 W CB -0.481 28.697 29.460 -0.470 0.000 1.148 146 W HN 0.925 nan 8.180 nan 0.000 0.498 147 E N 0.476 120.481 120.200 -0.325 0.000 2.085 147 E HA -0.270 4.049 4.350 -0.052 0.000 0.194 147 E C 2.026 178.447 176.600 -0.298 0.000 0.994 147 E CA 2.085 58.264 56.400 -0.368 0.000 0.801 147 E CB -0.745 28.851 29.700 -0.173 0.000 0.743 147 E HN 0.441 nan 8.360 nan 0.000 0.453 148 E N -0.618 119.411 120.200 -0.284 0.000 2.031 148 E HA -0.231 4.088 4.350 -0.052 0.000 0.193 148 E C 1.954 178.164 176.600 -0.651 0.000 0.994 148 E CA 0.898 57.043 56.400 -0.425 0.000 0.800 148 E CB -0.234 29.176 29.700 -0.482 0.000 0.752 148 E HN 0.305 nan 8.360 nan 0.000 0.447 149 Y N 0.386 120.276 120.300 -0.683 0.000 2.102 149 Y HA -0.317 4.201 4.550 -0.053 0.000 0.280 149 Y C 2.029 177.803 175.900 -0.209 0.000 1.178 149 Y CA 2.179 60.038 58.100 -0.400 0.000 1.146 149 Y CB -0.673 37.707 38.460 -0.133 0.000 0.968 149 Y HN 0.186 nan 8.280 nan 0.000 0.504 150 F N 0.726 120.328 119.950 -0.579 0.000 2.120 150 F HA -0.268 4.229 4.527 -0.051 0.000 0.300 150 F C 2.331 177.980 175.800 -0.251 0.000 1.095 150 F CA 2.288 59.926 58.000 -0.603 0.000 1.249 150 F CB -0.271 38.185 39.000 -0.907 0.000 0.995 150 F HN 0.105 nan 8.300 nan 0.000 0.480 151 E N -0.390 119.807 120.200 -0.005 0.000 2.107 151 E HA -0.162 4.157 4.350 -0.052 0.000 0.191 151 E C 1.980 178.678 176.600 0.164 0.000 0.982 151 E CA 1.489 57.940 56.400 0.086 0.000 0.809 151 E CB -0.554 29.201 29.700 0.093 0.000 0.756 151 E HN 0.434 nan 8.360 nan 0.000 0.459 152 W N 0.042 121.303 121.300 -0.065 0.000 2.317 152 W HA -0.175 4.455 4.660 -0.051 0.000 0.318 152 W C 2.235 178.684 176.519 -0.116 0.000 1.227 152 W CA 0.895 58.197 57.345 -0.071 0.000 1.269 152 W CB -1.606 27.811 29.460 -0.071 0.000 1.155 152 W HN 0.151 nan 8.180 nan 0.000 0.484 153 F N 0.152 120.014 119.950 -0.146 0.000 2.134 153 F HA -0.252 4.244 4.527 -0.052 0.000 0.299 153 F C 2.331 178.115 175.800 -0.026 0.000 1.097 153 F CA 1.942 59.839 58.000 -0.172 0.000 1.264 153 F CB -0.526 38.256 39.000 -0.363 0.000 1.001 153 F HN -0.238 nan 8.300 nan 0.000 0.479 154 C N -0.179 119.193 119.300 0.120 0.000 2.446 154 C HA -0.085 4.344 4.460 -0.052 0.000 0.279 154 C C 2.981 178.013 174.990 0.069 0.000 1.366 154 C CA 1.443 60.529 59.018 0.113 0.000 1.763 154 C CB -1.554 26.182 27.740 -0.006 0.000 1.929 154 C HN 0.677 nan 8.230 nan 0.000 0.509 155 Q N -0.833 119.001 119.800 0.056 0.000 2.398 155 Q HA 0.366 4.675 4.340 -0.052 0.000 0.204 155 Q C 1.760 177.781 176.000 0.036 0.000 0.932 155 Q CA 1.670 57.500 55.803 0.045 0.000 0.916 155 Q CB -0.626 28.155 28.738 0.072 0.000 1.024 155 Q HN 1.103 nan 8.270 nan 0.000 0.504 156 G N -0.238 108.563 108.800 0.002 0.000 2.157 156 G HA2 -0.233 3.696 3.960 -0.052 0.000 0.248 156 G HA3 -0.233 3.696 3.960 -0.052 0.000 0.248 156 G C 0.736 175.631 174.900 -0.008 0.000 0.979 156 G CA 0.977 46.067 45.100 -0.017 0.000 0.650 156 G HN 1.369 nan 8.290 nan 0.000 0.529 157 T N -0.983 113.571 114.554 0.000 0.000 3.591 157 T HA 0.617 4.936 4.350 -0.052 0.000 0.232 157 T C 0.322 174.950 174.700 -0.120 0.000 1.116 157 T CA 0.087 62.186 62.100 -0.002 0.000 1.063 157 T CB 0.380 69.237 68.868 -0.018 0.000 1.227 157 T HN 1.591 nan 8.240 nan 0.000 0.685 158 V N -1.558 118.238 119.914 -0.197 0.000 3.102 158 V HA 0.582 4.671 4.120 -0.052 0.000 0.312 158 V C 0.195 175.919 176.094 -0.615 0.000 1.135 158 V CA -1.915 60.212 62.300 -0.289 0.000 1.022 158 V CB 1.518 33.334 31.823 -0.011 0.000 1.056 158 V HN 0.441 nan 8.190 nan 0.000 0.436 159 L N 2.535 123.218 121.223 -0.900 0.000 2.795 159 L HA -0.061 4.248 4.340 -0.052 0.000 0.290 159 L C 0.523 177.069 176.870 -0.539 0.000 1.206 159 L CA 1.024 55.298 54.840 -0.943 0.000 0.919 159 L CB -1.017 40.591 42.059 -0.752 0.000 1.227 159 L HN 0.997 nan 8.230 nan 0.000 0.483 160 Y N 0.450 120.299 120.300 -0.752 0.000 4.929 160 Y HA -0.240 4.277 4.550 -0.054 0.000 0.252 160 Y C 1.292 177.084 175.900 -0.180 0.000 0.950 160 Y CA 1.260 59.056 58.100 -0.508 0.000 1.935 160 Y CB -1.826 36.371 38.460 -0.438 0.000 1.440 160 Y HN 1.034 nan 8.280 nan 0.000 0.567 161 G N -0.089 108.635 108.800 -0.127 0.000 2.584 161 G HA2 -0.134 3.794 3.960 -0.052 0.000 0.229 161 G HA3 -0.134 3.794 3.960 -0.052 0.000 0.229 161 G C -0.100 174.904 174.900 0.173 0.000 1.320 161 G CA -0.146 44.965 45.100 0.019 0.000 0.891 161 G HN 1.152 nan 8.290 nan 0.000 0.573 162 S N -0.852 114.938 115.700 0.150 0.000 2.584 162 S HA 0.395 4.834 4.470 -0.052 0.000 0.273 162 S C 0.878 175.488 174.600 0.017 0.000 1.311 162 S CA 0.845 59.092 58.200 0.077 0.000 1.034 162 S CB 0.973 64.260 63.200 0.146 0.000 0.939 162 S HN 1.249 nan 8.310 nan 0.000 0.513 163 W N 4.593 125.528 121.300 -0.609 0.000 2.418 163 W HA 0.029 4.659 4.660 -0.050 0.000 0.292 163 W C 1.057 177.331 176.519 -0.409 0.000 1.213 163 W CA 0.804 57.565 57.345 -0.974 0.000 1.283 163 W CB -0.331 28.401 29.460 -1.213 0.000 1.119 163 W HN 0.847 nan 8.180 nan 0.000 0.542 164 F N 1.189 121.278 119.950 0.232 0.000 2.134 164 F HA -0.233 4.262 4.527 -0.052 0.000 0.299 164 F C 2.273 178.179 175.800 0.177 0.000 1.097 164 F CA 1.785 59.920 58.000 0.224 0.000 1.264 164 F CB -0.969 38.139 39.000 0.181 0.000 1.001 164 F HN -0.196 nan 8.300 nan 0.000 0.479 165 D N -1.132 119.441 120.400 0.288 0.000 2.084 165 D HA -0.198 4.410 4.640 -0.052 0.000 0.194 165 D C 2.223 178.635 176.300 0.187 0.000 0.990 165 D CA 1.316 55.439 54.000 0.206 0.000 0.826 165 D CB -0.855 40.037 40.800 0.154 0.000 0.971 165 D HN 0.289 nan 8.370 nan 0.000 0.453 166 H N 0.438 119.566 119.070 0.097 0.000 2.321 166 H HA -0.137 4.388 4.556 -0.052 0.000 0.295 166 H C 2.111 177.528 175.328 0.149 0.000 1.102 166 H CA 1.145 57.313 56.048 0.201 0.000 1.266 166 H CB 0.007 29.918 29.762 0.249 0.000 1.363 166 H HN 0.096 nan 8.280 nan 0.000 0.492 167 I N -0.127 120.456 120.570 0.020 0.000 2.277 167 I HA -0.213 3.926 4.170 -0.052 0.000 0.243 167 I C 2.262 178.320 176.117 -0.099 0.000 1.094 167 I CA 1.042 62.254 61.300 -0.146 0.000 1.393 167 I CB -1.058 36.602 38.000 -0.565 0.000 1.078 167 I HN 0.302 nan 8.210 nan 0.000 0.417 168 H N 0.471 119.526 119.070 -0.024 0.000 2.357 168 H HA -0.157 4.368 4.556 -0.053 0.000 0.296 168 H C 2.234 177.521 175.328 -0.069 0.000 1.108 168 H CA 1.988 58.025 56.048 -0.018 0.000 1.273 168 H CB -0.360 29.398 29.762 -0.005 0.000 1.367 168 H HN 0.381 nan 8.280 nan 0.000 0.498 169 G N -1.715 107.091 108.800 0.010 0.000 2.494 169 G HA2 -0.152 3.777 3.960 -0.052 0.000 0.216 169 G HA3 -0.152 3.777 3.960 -0.052 0.000 0.216 169 G C 1.015 175.732 174.900 -0.305 0.000 1.140 169 G CA 0.107 45.113 45.100 -0.157 0.000 0.801 169 G HN 0.402 nan 8.290 nan 0.000 0.536 170 W N -0.028 121.154 121.300 -0.196 0.000 2.640 170 W HA 0.254 4.879 4.660 -0.058 0.000 0.268 170 W C 2.487 178.756 176.519 -0.415 0.000 1.263 170 W CA -0.306 56.859 57.345 -0.299 0.000 1.344 170 W CB 0.124 29.325 29.460 -0.433 0.000 1.093 170 W HN -0.016 nan 8.180 nan 0.000 0.603 171 M N 0.356 119.885 119.600 -0.117 0.000 2.149 171 M HA -0.112 4.337 4.480 -0.052 0.000 0.261 171 M C -0.874 175.305 176.300 -0.202 0.000 1.064 171 M CA 1.391 56.596 55.300 -0.159 0.000 1.102 171 M CB -2.550 29.985 32.600 -0.108 0.000 1.369 171 M HN -0.196 nan 8.290 nan 0.000 0.408 172 P HA -0.150 nan 4.420 nan 0.000 0.218 172 P C 1.592 178.767 177.300 -0.208 0.000 1.146 172 P CA 1.121 64.131 63.100 -0.150 0.000 0.820 172 P CB -0.246 31.381 31.700 -0.121 0.000 0.778 173 M N -1.111 118.257 119.600 -0.387 0.000 2.557 173 M HA -0.050 4.399 4.480 -0.052 0.000 0.259 173 M C 1.943 177.870 176.300 -0.621 0.000 1.086 173 M CA 1.099 56.069 55.300 -0.549 0.000 1.096 173 M CB -0.953 31.101 32.600 -0.911 0.000 1.424 173 M HN 0.080 nan 8.290 nan 0.000 0.488 174 R N 0.015 120.233 120.500 -0.470 0.000 2.293 174 R HA -0.087 4.222 4.340 -0.052 0.000 0.219 174 R C 0.710 177.042 176.300 0.053 0.000 1.091 174 R CA 0.974 57.050 56.100 -0.041 0.000 1.004 174 R CB -0.282 30.036 30.300 0.030 0.000 0.865 174 R HN 0.212 nan 8.270 nan 0.000 0.469 175 E N 0.976 121.170 120.200 -0.009 0.000 2.474 175 E HA 0.094 4.413 4.350 -0.052 0.000 0.195 175 E C -0.331 176.310 176.600 0.068 0.000 1.039 175 E CA 0.249 56.667 56.400 0.030 0.000 0.881 175 E CB 0.303 30.004 29.700 0.002 0.000 0.970 175 E HN 0.326 nan 8.360 nan 0.000 0.486 176 E N 0.899 121.158 120.200 0.099 0.000 2.301 176 E HA 0.084 4.403 4.350 -0.052 0.000 0.275 176 E C 0.854 177.590 176.600 0.226 0.000 1.030 176 E CA -0.171 56.319 56.400 0.151 0.000 0.852 176 E CB 1.571 31.377 29.700 0.178 0.000 1.060 176 E HN -0.066 nan 8.360 nan 0.000 0.401 177 K N 2.209 122.722 120.400 0.189 0.000 2.147 177 K HA -0.122 4.167 4.320 -0.052 0.000 0.205 177 K C 0.835 177.631 176.600 0.326 0.000 1.049 177 K CA 1.135 57.548 56.287 0.209 0.000 0.936 177 K CB 0.209 32.783 32.500 0.123 0.000 0.722 177 K HN 0.348 nan 8.250 nan 0.000 0.446 178 N N -0.157 118.743 118.700 0.335 0.000 2.295 178 N HA -0.045 4.664 4.740 -0.052 0.000 0.221 178 N C -0.873 175.035 175.510 0.663 0.000 1.129 178 N CA -0.230 53.064 53.050 0.406 0.000 0.836 178 N CB -0.115 38.521 38.487 0.248 0.000 1.040 178 N HN 0.012 nan 8.380 nan 0.000 0.494 179 F N 0.921 121.120 119.950 0.415 0.000 2.477 179 F HA 0.505 4.999 4.527 -0.055 0.000 0.335 179 F C -1.143 174.574 175.800 -0.139 0.000 1.130 179 F CA -1.318 56.798 58.000 0.193 0.000 0.948 179 F CB 1.321 40.428 39.000 0.178 0.000 1.154 179 F HN -0.105 nan 8.300 nan 0.000 0.439 180 L N 7.382 128.095 121.223 -0.851 0.000 2.305 180 L HA 0.553 4.862 4.340 -0.052 0.000 0.284 180 L C -1.631 174.808 176.870 -0.717 0.000 1.013 180 L CA -0.750 53.509 54.840 -0.969 0.000 0.819 180 L CB 1.350 42.467 42.059 -1.569 0.000 1.227 180 L HN 0.648 nan 8.230 nan 0.000 0.417 181 L N 6.242 127.254 121.223 -0.351 0.000 2.257 181 L HA 0.566 4.875 4.340 -0.052 0.000 0.290 181 L C -1.114 175.685 176.870 -0.118 0.000 1.044 181 L CA 0.257 55.002 54.840 -0.158 0.000 0.810 181 L CB 0.544 42.648 42.059 0.074 0.000 1.193 181 L HN 0.595 nan 8.230 nan 0.000 0.425 182 L N 3.346 124.515 121.223 -0.090 0.000 2.286 182 L HA 0.735 5.044 4.340 -0.052 0.000 0.265 182 L C -0.146 176.762 176.870 0.065 0.000 1.012 182 L CA -0.759 54.047 54.840 -0.058 0.000 0.818 182 L CB 2.245 44.225 42.059 -0.131 0.000 1.337 182 L HN 0.685 nan 8.230 nan 0.000 0.438 183 S N -1.319 114.440 115.700 0.099 0.000 2.526 183 S HA 0.271 4.710 4.470 -0.052 0.000 0.293 183 S C 0.388 175.131 174.600 0.239 0.000 1.092 183 S CA -0.645 57.703 58.200 0.247 0.000 0.980 183 S CB 1.261 64.647 63.200 0.310 0.000 1.048 183 S HN 0.644 nan 8.310 nan 0.000 0.483 184 Y N 2.267 122.681 120.300 0.191 0.000 2.256 184 Y HA -0.153 4.365 4.550 -0.053 0.000 0.288 184 Y C 1.885 177.921 175.900 0.226 0.000 1.155 184 Y CA 2.288 60.507 58.100 0.198 0.000 1.203 184 Y CB -0.116 38.482 38.460 0.229 0.000 0.980 184 Y HN 0.840 nan 8.280 nan 0.000 0.530 185 E N 0.407 120.906 120.200 0.498 0.000 2.051 185 E HA -0.247 4.071 4.350 -0.052 0.000 0.192 185 E C 2.117 178.838 176.600 0.201 0.000 0.991 185 E CA 1.835 58.469 56.400 0.390 0.000 0.799 185 E CB -0.348 29.604 29.700 0.419 0.000 0.748 185 E HN 0.807 nan 8.360 nan 0.000 0.449 186 E N 0.524 120.809 120.200 0.143 0.000 2.152 186 E HA -0.167 4.152 4.350 -0.052 0.000 0.192 186 E C 2.034 178.627 176.600 -0.012 0.000 0.983 186 E CA 0.675 57.110 56.400 0.058 0.000 0.818 186 E CB -0.231 29.490 29.700 0.035 0.000 0.758 186 E HN 0.204 nan 8.360 nan 0.000 0.467 187 L N 1.487 122.661 121.223 -0.081 0.000 2.083 187 L HA -0.101 4.208 4.340 -0.052 0.000 0.209 187 L C 2.350 179.138 176.870 -0.137 0.000 1.083 187 L CA 2.050 56.738 54.840 -0.253 0.000 0.752 187 L CB -0.493 41.254 42.059 -0.521 0.000 0.899 187 L HN 0.068 nan 8.230 nan 0.000 0.433 188 K N -0.934 119.466 120.400 0.000 0.000 2.076 188 K HA -0.170 4.119 4.320 -0.052 0.000 0.204 188 K C 2.195 178.864 176.600 0.115 0.000 1.051 188 K CA 1.313 57.701 56.287 0.169 0.000 0.949 188 K CB -0.218 32.343 32.500 0.101 0.000 0.726 188 K HN 0.381 nan 8.250 nan 0.000 0.443 189 Q N 0.789 120.639 119.800 0.084 0.000 2.020 189 Q HA -0.123 4.185 4.340 -0.052 0.000 0.202 189 Q C -0.243 175.784 176.000 0.046 0.000 0.982 189 Q CA 1.940 57.784 55.803 0.067 0.000 0.838 189 Q CB 0.036 28.817 28.738 0.070 0.000 0.899 189 Q HN 0.207 nan 8.270 nan 0.000 0.423 190 D N -1.003 119.413 120.400 0.027 0.000 2.378 190 D HA 0.196 4.805 4.640 -0.052 0.000 0.265 190 D C -0.254 176.037 176.300 -0.014 0.000 1.229 190 D CA -0.032 53.974 54.000 0.011 0.000 0.914 190 D CB 0.823 41.626 40.800 0.005 0.000 1.140 190 D HN 0.191 nan 8.370 nan 0.000 0.516 191 T N 0.220 114.775 114.554 0.001 0.000 2.746 191 T HA -0.067 4.252 4.350 -0.052 0.000 0.267 191 T C 1.852 176.521 174.700 -0.052 0.000 1.039 191 T CA 1.354 63.431 62.100 -0.040 0.000 1.142 191 T CB -0.017 68.880 68.868 0.048 0.000 0.866 191 T HN 0.463 nan 8.240 nan 0.000 0.444 192 G N 1.411 110.201 108.800 -0.017 0.000 2.433 192 G HA2 -0.224 3.705 3.960 -0.052 0.000 0.216 192 G HA3 -0.224 3.705 3.960 -0.052 0.000 0.216 192 G C 1.960 176.844 174.900 -0.026 0.000 1.186 192 G CA 1.467 46.556 45.100 -0.017 0.000 0.779 192 G HN 0.616 nan 8.290 nan 0.000 0.543 193 R N 0.036 120.523 120.500 -0.022 0.000 2.117 193 R HA -0.092 4.217 4.340 -0.052 0.000 0.243 193 R C 2.612 178.887 176.300 -0.041 0.000 1.143 193 R CA 2.558 58.643 56.100 -0.024 0.000 0.968 193 R CB -1.897 28.393 30.300 -0.016 0.000 0.863 193 R HN 0.429 nan 8.270 nan 0.000 0.444 194 T N 0.619 115.133 114.554 -0.066 0.000 2.770 194 T HA 0.039 4.358 4.350 -0.052 0.000 0.263 194 T C 2.123 176.763 174.700 -0.100 0.000 1.039 194 T CA 1.276 63.318 62.100 -0.097 0.000 1.142 194 T CB -0.242 68.536 68.868 -0.150 0.000 0.868 194 T HN 0.410 nan 8.240 nan 0.000 0.435 195 I N 1.256 121.765 120.570 -0.101 0.000 2.194 195 I HA -0.222 3.916 4.170 -0.052 0.000 0.246 195 I C 2.680 178.770 176.117 -0.044 0.000 1.093 195 I CA 1.476 62.727 61.300 -0.083 0.000 1.355 195 I CB -0.412 37.546 38.000 -0.070 0.000 1.046 195 I HN 0.344 nan 8.210 nan 0.000 0.413 196 E N 0.629 120.809 120.200 -0.032 0.000 2.058 196 E HA -0.307 4.012 4.350 -0.052 0.000 0.194 196 E C 2.158 178.755 176.600 -0.005 0.000 0.997 196 E CA 1.353 57.744 56.400 -0.014 0.000 0.801 196 E CB -0.138 29.556 29.700 -0.011 0.000 0.746 196 E HN 0.356 nan 8.360 nan 0.000 0.450 197 K N 0.834 121.224 120.400 -0.017 0.000 2.074 197 K HA -0.182 4.106 4.320 -0.052 0.000 0.209 197 K C 2.016 178.625 176.600 0.016 0.000 1.048 197 K CA 1.292 57.573 56.287 -0.011 0.000 0.926 197 K CB -0.078 32.394 32.500 -0.045 0.000 0.713 197 K HN 0.082 nan 8.250 nan 0.000 0.444 198 I N 0.093 120.659 120.570 -0.006 0.000 2.252 198 I HA -0.337 3.802 4.170 -0.052 0.000 0.245 198 I C 2.373 178.546 176.117 0.094 0.000 1.102 198 I CA 0.747 62.071 61.300 0.039 0.000 1.385 198 I CB -0.386 37.597 38.000 -0.029 0.000 1.064 198 I HN 0.304 nan 8.210 nan 0.000 0.414 199 C N 0.746 120.070 119.300 0.040 0.000 2.393 199 C HA -0.229 4.199 4.460 -0.052 0.000 0.276 199 C C 2.902 177.918 174.990 0.043 0.000 1.215 199 C CA 1.147 60.184 59.018 0.031 0.000 1.743 199 C CB -1.282 26.465 27.740 0.012 0.000 2.044 199 C HN 0.534 nan 8.230 nan 0.000 0.464 200 Q N -0.679 119.155 119.800 0.057 0.000 2.135 200 Q HA -0.224 4.085 4.340 -0.052 0.000 0.204 200 Q C 2.020 178.077 176.000 0.096 0.000 0.981 200 Q CA 1.789 57.628 55.803 0.060 0.000 0.856 200 Q CB -0.419 28.354 28.738 0.059 0.000 0.902 200 Q HN 0.802 nan 8.270 nan 0.000 0.425 201 F N 0.979 120.916 119.950 -0.021 0.000 2.146 201 F HA -0.086 4.410 4.527 -0.053 0.000 0.298 201 F C 1.578 177.369 175.800 -0.015 0.000 1.096 201 F CA 1.108 59.097 58.000 -0.018 0.000 1.275 201 F CB 0.039 39.019 39.000 -0.033 0.000 1.008 201 F HN -0.068 nan 8.300 nan 0.000 0.480 202 L N -0.068 121.090 121.223 -0.108 0.000 2.554 202 L HA 0.210 4.519 4.340 -0.052 0.000 0.226 202 L C 1.528 178.317 176.870 -0.134 0.000 1.137 202 L CA 0.643 55.362 54.840 -0.202 0.000 0.863 202 L CB -0.969 41.056 42.059 -0.056 0.000 0.985 202 L HN 0.429 nan 8.230 nan 0.000 0.451 203 G N 0.659 109.410 108.800 -0.082 0.000 2.182 203 G HA2 -0.211 3.717 3.960 -0.052 0.000 0.248 203 G HA3 -0.211 3.717 3.960 -0.052 0.000 0.248 203 G C -0.024 174.856 174.900 -0.034 0.000 1.042 203 G CA -0.041 45.025 45.100 -0.057 0.000 0.775 203 G HN 0.172 nan 8.290 nan 0.000 0.501 204 K N 0.292 120.680 120.400 -0.020 0.000 2.221 204 K HA 0.830 5.119 4.320 -0.052 0.000 0.243 204 K C 0.414 177.010 176.600 -0.006 0.000 0.968 204 K CA -0.025 56.254 56.287 -0.012 0.000 0.846 204 K CB 1.681 34.177 32.500 -0.006 0.000 1.141 204 K HN 0.551 nan 8.250 nan 0.000 0.434 205 T N -1.484 113.065 114.554 -0.008 0.000 2.908 205 T HA 0.773 5.091 4.350 -0.052 0.000 0.290 205 T C -0.175 174.521 174.700 -0.006 0.000 1.034 205 T CA -0.906 61.191 62.100 -0.005 0.000 1.010 205 T CB 1.006 69.870 68.868 -0.006 0.000 1.068 205 T HN 0.323 nan 8.240 nan 0.000 0.481 206 L N 0.698 121.918 121.223 -0.004 0.000 2.370 206 L HA 0.777 5.086 4.340 -0.052 0.000 0.266 206 L C 0.518 177.386 176.870 -0.002 0.000 1.002 206 L CA -1.177 53.661 54.840 -0.004 0.000 0.818 206 L CB 1.747 43.804 42.059 -0.002 0.000 1.325 206 L HN 1.005 nan 8.230 nan 0.000 0.418 207 E N 1.916 122.115 120.200 -0.002 0.000 2.343 207 E HA 0.299 4.618 4.350 -0.052 0.000 0.269 207 E C -2.197 174.404 176.600 0.001 0.000 1.047 207 E CA -1.713 54.687 56.400 -0.001 0.000 0.874 207 E CB 0.069 29.769 29.700 -0.001 0.000 1.033 207 E HN 0.516 nan 8.360 nan 0.000 0.409 208 P HA -0.272 nan 4.420 nan 0.000 0.219 208 P C 1.669 178.971 177.300 0.004 0.000 1.158 208 P CA 2.936 66.038 63.100 0.003 0.000 0.895 208 P CB 0.127 31.828 31.700 0.003 0.000 0.792 209 E N 0.156 120.359 120.200 0.004 0.000 2.110 209 E HA -0.269 4.050 4.350 -0.052 0.000 0.193 209 E C 1.867 178.471 176.600 0.008 0.000 0.988 209 E CA 1.770 58.173 56.400 0.005 0.000 0.804 209 E CB -1.434 28.268 29.700 0.004 0.000 0.745 209 E HN 0.500 nan 8.360 nan 0.000 0.458 210 E N -0.622 119.582 120.200 0.007 0.000 2.072 210 E HA -0.029 4.290 4.350 -0.052 0.000 0.190 210 E C 2.216 178.823 176.600 0.012 0.000 0.982 210 E CA 0.952 57.358 56.400 0.010 0.000 0.803 210 E CB -0.122 29.581 29.700 0.007 0.000 0.755 210 E HN 0.414 nan 8.360 nan 0.000 0.453 211 L N 1.811 123.039 121.223 0.008 0.000 2.042 211 L HA -0.189 4.120 4.340 -0.052 0.000 0.210 211 L C 1.567 178.445 176.870 0.013 0.000 1.076 211 L CA 1.732 56.577 54.840 0.008 0.000 0.749 211 L CB -0.448 41.613 42.059 0.004 0.000 0.893 211 L HN 0.011 nan 8.230 nan 0.000 0.432 212 N N -0.442 118.266 118.700 0.013 0.000 2.149 212 N HA -0.191 4.517 4.740 -0.052 0.000 0.188 212 N C 1.742 177.264 175.510 0.021 0.000 1.019 212 N CA 1.496 54.555 53.050 0.016 0.000 0.857 212 N CB -0.436 38.058 38.487 0.012 0.000 0.997 212 N HN 0.308 nan 8.380 nan 0.000 0.426 213 L N 0.506 121.741 121.223 0.020 0.000 2.240 213 L HA 0.166 4.475 4.340 -0.052 0.000 0.211 213 L C 1.796 178.685 176.870 0.032 0.000 1.106 213 L CA 0.706 55.560 54.840 0.023 0.000 0.793 213 L CB -0.120 41.950 42.059 0.020 0.000 0.927 213 L HN 0.080 nan 8.230 nan 0.000 0.446 214 I N -1.657 118.932 120.570 0.033 0.000 2.333 214 I HA -0.264 3.875 4.170 -0.052 0.000 0.246 214 I C 2.180 178.329 176.117 0.053 0.000 1.106 214 I CA 0.836 62.160 61.300 0.040 0.000 1.411 214 I CB -0.229 37.787 38.000 0.026 0.000 1.082 214 I HN 0.142 nan 8.210 nan 0.000 0.420 215 L N 0.944 122.195 121.223 0.047 0.000 2.013 215 L HA -0.285 4.024 4.340 -0.052 0.000 0.212 215 L C 2.659 179.572 176.870 0.072 0.000 1.073 215 L CA 1.820 56.699 54.840 0.066 0.000 0.753 215 L CB -0.694 41.394 42.059 0.049 0.000 0.890 215 L HN 0.267 nan 8.230 nan 0.000 0.432 216 K N 0.125 120.555 120.400 0.051 0.000 2.026 216 K HA -0.171 4.118 4.320 -0.052 0.000 0.208 216 K C 1.704 178.332 176.600 0.048 0.000 1.048 216 K CA 1.801 58.114 56.287 0.043 0.000 0.929 216 K CB -0.033 32.484 32.500 0.028 0.000 0.713 216 K HN 0.248 nan 8.250 nan 0.000 0.439 217 N N 0.212 118.942 118.700 0.050 0.000 2.412 217 N HA -0.038 4.671 4.740 -0.052 0.000 0.184 217 N C 0.706 176.257 175.510 0.068 0.000 1.101 217 N CA 1.002 54.080 53.050 0.047 0.000 0.881 217 N CB 0.681 39.191 38.487 0.039 0.000 0.969 217 N HN 0.347 nan 8.380 nan 0.000 0.459 218 S N -0.998 114.767 115.700 0.109 0.000 2.568 218 S HA 0.115 4.554 4.470 -0.052 0.000 0.232 218 S C 0.675 175.401 174.600 0.210 0.000 0.975 218 S CA -0.722 57.590 58.200 0.185 0.000 0.949 218 S CB -0.163 63.184 63.200 0.244 0.000 0.829 218 S HN 0.173 nan 8.310 nan 0.000 0.479 219 S N 0.966 116.734 115.700 0.113 0.000 2.576 219 S HA 0.253 4.692 4.470 -0.052 0.000 0.272 219 S C 0.706 175.292 174.600 -0.022 0.000 1.352 219 S CA -0.597 57.644 58.200 0.069 0.000 1.021 219 S CB -0.121 63.114 63.200 0.059 0.000 0.887 219 S HN 0.335 nan 8.310 nan 0.000 0.542 220 F N 1.669 121.493 119.950 -0.209 0.000 2.120 220 F HA -0.151 4.345 4.527 -0.052 0.000 0.300 220 F C 2.620 178.338 175.800 -0.136 0.000 1.095 220 F CA 2.302 60.152 58.000 -0.250 0.000 1.249 220 F CB -0.438 38.403 39.000 -0.266 0.000 0.995 220 F HN 0.752 nan 8.300 nan 0.000 0.480 221 Q N 0.277 120.113 119.800 0.061 0.000 2.083 221 Q HA -0.106 4.203 4.340 -0.052 0.000 0.198 221 Q C 2.202 178.165 176.000 -0.063 0.000 0.969 221 Q CA 2.146 57.957 55.803 0.013 0.000 0.838 221 Q CB -0.458 28.325 28.738 0.075 0.000 0.900 221 Q HN 0.392 nan 8.270 nan 0.000 0.436 222 S N 0.018 115.694 115.700 -0.041 0.000 2.353 222 S HA -0.196 4.243 4.470 -0.052 0.000 0.222 222 S C 1.904 176.458 174.600 -0.076 0.000 1.035 222 S CA 1.730 59.906 58.200 -0.039 0.000 1.025 222 S CB -0.337 62.859 63.200 -0.008 0.000 0.902 222 S HN 0.424 nan 8.310 nan 0.000 0.440 223 M N 0.968 120.494 119.600 -0.123 0.000 2.117 223 M HA -0.119 4.329 4.480 -0.052 0.000 0.262 223 M C 2.368 178.545 176.300 -0.205 0.000 1.065 223 M CA 1.322 56.530 55.300 -0.154 0.000 1.114 223 M CB -0.364 32.121 32.600 -0.192 0.000 1.361 223 M HN 0.209 nan 8.290 nan 0.000 0.408 224 K N 0.279 120.482 120.400 -0.329 0.000 2.063 224 K HA -0.181 4.108 4.320 -0.052 0.000 0.208 224 K C 1.568 178.090 176.600 -0.131 0.000 1.048 224 K CA 1.263 57.373 56.287 -0.295 0.000 0.928 224 K CB 0.131 32.408 32.500 -0.372 0.000 0.713 224 K HN 0.196 nan 8.250 nan 0.000 0.442 225 E N 0.578 120.721 120.200 -0.095 0.000 2.435 225 E HA -0.066 4.253 4.350 -0.052 0.000 0.195 225 E C 0.085 176.664 176.600 -0.035 0.000 1.029 225 E CA 0.218 56.590 56.400 -0.047 0.000 0.865 225 E CB -0.238 29.443 29.700 -0.033 0.000 0.833 225 E HN 0.204 nan 8.360 nan 0.000 0.510 226 N N 1.862 120.537 118.700 -0.042 0.000 2.406 226 N HA 0.009 4.718 4.740 -0.052 0.000 0.251 226 N C 0.671 176.173 175.510 -0.014 0.000 1.069 226 N CA 0.052 53.084 53.050 -0.029 0.000 0.947 226 N CB 0.621 39.089 38.487 -0.031 0.000 1.111 226 N HN -0.159 nan 8.380 nan 0.000 0.497 227 K N 2.769 123.164 120.400 -0.008 0.000 2.160 227 K HA -0.130 4.159 4.320 -0.052 0.000 0.206 227 K C 1.300 177.898 176.600 -0.003 0.000 1.047 227 K CA 1.147 57.440 56.287 0.011 0.000 0.930 227 K CB -0.001 32.505 32.500 0.009 0.000 0.720 227 K HN 0.581 nan 8.250 nan 0.000 0.450 228 M N 0.062 119.632 119.600 -0.050 0.000 2.319 228 M HA -0.031 4.418 4.480 -0.052 0.000 0.265 228 M C 1.661 177.887 176.300 -0.123 0.000 1.068 228 M CA 1.359 56.577 55.300 -0.136 0.000 1.118 228 M CB -0.298 32.219 32.600 -0.138 0.000 1.395 228 M HN -0.061 nan 8.290 nan 0.000 0.435 229 S N 0.987 116.679 115.700 -0.014 0.000 2.511 229 S HA 0.020 4.459 4.470 -0.052 0.000 0.214 229 S C 1.182 175.870 174.600 0.146 0.000 0.997 229 S CA 0.173 58.404 58.200 0.052 0.000 0.908 229 S CB -0.059 63.147 63.200 0.009 0.000 0.803 229 S HN 0.559 nan 8.310 nan 0.000 0.504 230 N N 0.066 118.853 118.700 0.146 0.000 2.280 230 N HA 0.028 4.737 4.740 -0.052 0.000 0.192 230 N C -0.247 175.467 175.510 0.340 0.000 1.109 230 N CA -0.098 53.032 53.050 0.132 0.000 0.855 230 N CB -0.447 38.056 38.487 0.028 0.000 0.974 230 N HN 0.155 nan 8.380 nan 0.000 0.482 231 Y N -0.548 119.896 120.300 0.242 0.000 4.929 231 Y HA -0.303 4.216 4.550 -0.052 0.000 0.252 231 Y C 1.729 177.812 175.900 0.303 0.000 0.950 231 Y CA 0.248 58.585 58.100 0.395 0.000 1.935 231 Y CB -2.475 36.208 38.460 0.373 0.000 1.440 231 Y HN 0.406 nan 8.280 nan 0.000 0.567 232 S N -0.774 115.126 115.700 0.334 0.000 2.500 232 S HA -0.051 4.388 4.470 -0.052 0.000 0.239 232 S C 1.524 176.258 174.600 0.224 0.000 0.989 232 S CA 1.252 59.588 58.200 0.225 0.000 0.951 232 S CB -0.335 62.953 63.200 0.147 0.000 0.759 232 S HN 0.570 nan 8.310 nan 0.000 0.523 233 L N 0.572 121.978 121.223 0.304 0.000 2.592 233 L HA 0.365 4.674 4.340 -0.052 0.000 0.227 233 L C 0.595 177.672 176.870 0.345 0.000 1.127 233 L CA -0.206 54.819 54.840 0.308 0.000 0.884 233 L CB -0.253 41.984 42.059 0.296 0.000 1.065 233 L HN 0.260 nan 8.230 nan 0.000 0.457 234 L N 0.345 121.735 121.223 0.278 0.000 2.506 234 L HA -0.041 4.267 4.340 -0.052 0.000 0.281 234 L C 1.112 178.080 176.870 0.164 0.000 1.228 234 L CA 0.169 55.050 54.840 0.069 0.000 0.850 234 L CB 0.594 42.642 42.059 -0.017 0.000 1.110 234 L HN 0.124 nan 8.230 nan 0.000 0.496 235 S N 1.627 117.463 115.700 0.226 0.000 2.572 235 S HA 0.169 4.607 4.470 -0.052 0.000 0.279 235 S C 1.092 175.827 174.600 0.225 0.000 1.341 235 S CA -0.127 58.223 58.200 0.251 0.000 1.043 235 S CB 1.415 64.801 63.200 0.311 0.000 0.887 235 S HN 0.481 nan 8.310 nan 0.000 0.516 236 V N 2.710 122.710 119.914 0.143 0.000 3.186 236 V HA -0.056 4.033 4.120 -0.052 0.000 0.270 236 V C 1.794 177.940 176.094 0.086 0.000 1.149 236 V CA 2.316 64.681 62.300 0.109 0.000 1.160 236 V CB -0.826 31.042 31.823 0.075 0.000 0.758 236 V HN 0.882 nan 8.190 nan 0.000 0.516 237 D N -1.402 119.028 120.400 0.049 0.000 2.312 237 D HA -0.046 4.563 4.640 -0.052 0.000 0.211 237 D C 1.574 177.808 176.300 -0.109 0.000 0.964 237 D CA 1.212 55.157 54.000 -0.092 0.000 0.877 237 D CB -0.042 40.606 40.800 -0.253 0.000 0.924 237 D HN 0.800 nan 8.370 nan 0.000 0.515 238 Y N -1.017 119.364 120.300 0.136 0.000 2.535 238 Y HA 0.291 4.809 4.550 -0.053 0.000 0.266 238 Y C 0.575 176.657 175.900 0.304 0.000 1.088 238 Y CA -0.111 58.176 58.100 0.313 0.000 1.285 238 Y CB 1.262 39.853 38.460 0.220 0.000 1.166 238 Y HN -0.257 nan 8.280 nan 0.000 0.525 239 V N 0.116 120.198 119.914 0.279 0.000 2.971 239 V HA 0.786 4.874 4.120 -0.052 0.000 0.309 239 V C -0.963 175.182 176.094 0.086 0.000 1.130 239 V CA -1.128 61.257 62.300 0.141 0.000 0.964 239 V CB 1.561 33.465 31.823 0.136 0.000 1.029 239 V HN -0.125 nan 8.190 nan 0.000 0.427 240 V N 3.512 123.449 119.914 0.037 0.000 2.612 240 V HA 0.768 4.857 4.120 -0.052 0.000 0.301 240 V C 0.732 176.842 176.094 0.027 0.000 1.046 240 V CA 1.166 63.484 62.300 0.030 0.000 0.946 240 V CB 0.968 32.798 31.823 0.012 0.000 1.003 240 V HN 1.882 nan 8.190 nan 0.000 0.459 241 D N 2.360 122.780 120.400 0.033 0.000 3.927 241 D HA -0.261 4.347 4.640 -0.052 0.000 0.142 241 D C 0.600 176.931 176.300 0.053 0.000 0.830 241 D CA 2.613 56.635 54.000 0.036 0.000 1.091 241 D CB -0.936 39.878 40.800 0.024 0.000 0.495 241 D HN 1.255 nan 8.370 nan 0.000 0.489 242 K N -0.852 119.579 120.400 0.053 0.000 2.439 242 K HA 0.769 5.058 4.320 -0.052 0.000 0.260 242 K C 1.062 177.719 176.600 0.095 0.000 1.032 242 K CA 1.310 57.645 56.287 0.081 0.000 0.882 242 K CB 1.446 33.992 32.500 0.077 0.000 1.420 242 K HN 2.106 nan 8.250 nan 0.000 0.455 243 A N 0.573 123.489 122.820 0.159 0.000 5.393 243 A HA -0.265 4.024 4.320 -0.052 0.000 0.342 243 A C -0.623 177.081 177.584 0.199 0.000 1.698 243 A CA 1.602 53.775 52.037 0.226 0.000 0.727 243 A CB -1.334 17.764 19.000 0.163 0.000 1.446 243 A HN 0.530 nan 8.150 nan 0.000 0.408 244 Q N -0.245 119.668 119.800 0.189 0.000 2.636 244 Q HA 0.435 4.743 4.340 -0.052 0.000 0.233 244 Q C 0.687 176.829 176.000 0.236 0.000 1.143 244 Q CA -0.023 55.890 55.803 0.184 0.000 0.969 244 Q CB 0.977 29.776 28.738 0.101 0.000 1.185 244 Q HN 0.687 nan 8.270 nan 0.000 0.546 245 L N 2.355 123.649 121.223 0.118 0.000 2.044 245 L HA -0.015 4.294 4.340 -0.052 0.000 0.205 245 L C 0.520 177.289 176.870 -0.168 0.000 1.075 245 L CA 1.648 56.379 54.840 -0.182 0.000 0.747 245 L CB 0.196 41.960 42.059 -0.492 0.000 0.903 245 L HN 0.454 nan 8.230 nan 0.000 0.435 246 L N 0.838 121.974 121.223 -0.144 0.000 2.389 246 L HA 0.228 4.537 4.340 -0.052 0.000 0.265 246 L C 1.447 178.387 176.870 0.117 0.000 1.167 246 L CA 0.177 54.910 54.840 -0.179 0.000 1.045 246 L CB 0.190 41.886 42.059 -0.605 0.000 1.351 246 L HN 0.193 nan 8.230 nan 0.000 0.419 247 R N 1.765 122.371 120.500 0.176 0.000 2.041 247 R HA 0.033 4.341 4.340 -0.052 0.000 0.221 247 R C 1.788 178.147 176.300 0.099 0.000 1.196 247 R CA 1.120 57.282 56.100 0.103 0.000 0.969 247 R CB 0.308 30.594 30.300 -0.024 0.000 0.858 247 R HN 0.473 nan 8.270 nan 0.000 0.444 248 K N -2.414 117.976 120.400 -0.017 0.000 2.556 248 K HA 0.128 4.417 4.320 -0.052 0.000 0.201 248 K C 0.182 176.447 176.600 -0.560 0.000 1.423 248 K CA 0.821 56.937 56.287 -0.284 0.000 1.010 248 K CB 1.015 33.397 32.500 -0.197 0.000 1.409 248 K HN 0.384 nan 8.250 nan 0.000 0.538 249 G N 1.927 110.583 108.800 -0.241 0.000 2.182 249 G HA2 -0.194 3.735 3.960 -0.052 0.000 0.248 249 G HA3 -0.194 3.735 3.960 -0.052 0.000 0.248 249 G C -0.261 174.551 174.900 -0.147 0.000 1.042 249 G CA 0.417 45.394 45.100 -0.205 0.000 0.775 249 G HN 0.556 nan 8.290 nan 0.000 0.501 250 V N -3.897 115.993 119.914 -0.040 0.000 3.102 250 V HA 0.943 5.031 4.120 -0.052 0.000 0.312 250 V C 0.487 176.673 176.094 0.152 0.000 1.135 250 V CA -0.425 61.901 62.300 0.044 0.000 1.022 250 V CB 1.785 33.573 31.823 -0.058 0.000 1.056 250 V HN 0.532 nan 8.190 nan 0.000 0.436 251 S N 0.774 116.603 115.700 0.215 0.000 2.601 251 S HA 0.654 5.092 4.470 -0.052 0.000 0.271 251 S C 1.076 175.717 174.600 0.069 0.000 1.305 251 S CA 0.656 58.957 58.200 0.168 0.000 1.022 251 S CB 0.822 64.166 63.200 0.240 0.000 0.940 251 S HN 2.426 nan 8.310 nan 0.000 0.525 252 G N 2.005 110.849 108.800 0.074 0.000 2.159 252 G HA2 -0.213 3.716 3.960 -0.052 0.000 0.227 252 G HA3 -0.213 3.716 3.960 -0.052 0.000 0.227 252 G C 0.417 175.210 174.900 -0.179 0.000 0.986 252 G CA 0.327 45.419 45.100 -0.013 0.000 0.651 252 G HN 0.698 nan 8.290 nan 0.000 0.523 253 D N 0.218 120.585 120.400 -0.055 0.000 2.264 253 D HA -0.060 4.549 4.640 -0.052 0.000 0.208 253 D C 2.315 178.631 176.300 0.027 0.000 0.966 253 D CA 1.510 55.488 54.000 -0.038 0.000 0.864 253 D CB -0.316 40.510 40.800 0.043 0.000 0.933 253 D HN 0.698 nan 8.370 nan 0.000 0.499 254 W N 1.269 122.530 121.300 -0.066 0.000 2.341 254 W HA -0.189 4.440 4.660 -0.052 0.000 0.283 254 W C 1.099 177.557 176.519 -0.101 0.000 1.215 254 W CA 0.587 57.867 57.345 -0.108 0.000 1.211 254 W CB -0.810 28.332 29.460 -0.529 0.000 1.131 254 W HN 0.002 nan 8.180 nan 0.000 0.552 255 K N 0.615 120.366 120.400 -1.081 0.000 2.362 255 K HA -0.096 4.193 4.320 -0.052 0.000 0.200 255 K C 1.364 177.690 176.600 -0.457 0.000 1.046 255 K CA 1.072 56.756 56.287 -1.006 0.000 0.952 255 K CB -0.231 31.635 32.500 -1.056 0.000 0.753 255 K HN 0.124 nan 8.250 nan 0.000 0.466 256 N N 0.020 118.482 118.700 -0.397 0.000 2.398 256 N HA -0.025 4.684 4.740 -0.052 0.000 0.188 256 N C 0.810 175.893 175.510 -0.711 0.000 1.122 256 N CA 0.707 53.442 53.050 -0.524 0.000 0.866 256 N CB 0.342 38.463 38.487 -0.610 0.000 0.970 256 N HN 0.383 nan 8.380 nan 0.000 0.462 257 H N -1.571 117.440 119.070 -0.098 0.000 2.824 257 H HA 0.169 4.694 4.556 -0.052 0.000 0.238 257 H C -0.055 175.272 175.328 -0.001 0.000 0.931 257 H CA -0.318 55.594 56.048 -0.227 0.000 1.090 257 H CB 0.198 29.748 29.762 -0.353 0.000 1.433 257 H HN -0.016 nan 8.280 nan 0.000 0.437 258 F N 3.417 123.503 119.950 0.228 0.000 2.518 258 F HA 0.113 4.609 4.527 -0.052 0.000 0.359 258 F C 1.562 177.446 175.800 0.140 0.000 1.118 258 F CA -0.253 57.961 58.000 0.357 0.000 1.287 258 F CB 0.675 39.989 39.000 0.524 0.000 1.132 258 F HN -0.027 nan 8.300 nan 0.000 0.587 259 T N -0.771 113.926 114.554 0.239 0.000 2.847 259 T HA 0.312 4.631 4.350 -0.052 0.000 0.279 259 T C 1.125 175.931 174.700 0.176 0.000 0.984 259 T CA -0.870 61.305 62.100 0.126 0.000 0.988 259 T CB 1.069 69.964 68.868 0.045 0.000 1.040 259 T HN 0.282 nan 8.240 nan 0.000 0.528 260 V N 1.333 121.317 119.914 0.118 0.000 2.490 260 V HA -0.106 3.983 4.120 -0.052 0.000 0.250 260 V C 2.992 179.173 176.094 0.145 0.000 1.061 260 V CA 2.218 64.600 62.300 0.137 0.000 1.064 260 V CB -1.619 30.253 31.823 0.082 0.000 0.670 260 V HN 1.060 nan 8.190 nan 0.000 0.461 261 A N -0.875 121.999 122.820 0.090 0.000 1.897 261 A HA -0.218 4.071 4.320 -0.052 0.000 0.215 261 A C 2.181 179.804 177.584 0.064 0.000 1.181 261 A CA 1.499 53.575 52.037 0.065 0.000 0.620 261 A CB -0.410 18.601 19.000 0.018 0.000 0.821 261 A HN 0.570 nan 8.150 nan 0.000 0.443 262 Q N -0.421 119.370 119.800 -0.014 0.000 2.061 262 Q HA -0.170 4.139 4.340 -0.052 0.000 0.204 262 Q C 2.408 178.595 176.000 0.311 0.000 0.984 262 Q CA 1.629 57.342 55.803 -0.150 0.000 0.846 262 Q CB -0.425 27.917 28.738 -0.660 0.000 0.902 262 Q HN 0.681 nan 8.270 nan 0.000 0.421 263 A N 1.053 124.174 122.820 0.501 0.000 1.902 263 A HA -0.243 4.045 4.320 -0.052 0.000 0.217 263 A C 1.823 179.665 177.584 0.430 0.000 1.181 263 A CA 1.604 54.035 52.037 0.656 0.000 0.623 263 A CB -0.423 18.952 19.000 0.624 0.000 0.818 263 A HN 0.345 nan 8.150 nan 0.000 0.443 264 E N -0.288 120.090 120.200 0.298 0.000 2.106 264 E HA -0.176 4.143 4.350 -0.052 0.000 0.192 264 E C 1.428 178.162 176.600 0.223 0.000 0.984 264 E CA 1.138 57.670 56.400 0.220 0.000 0.806 264 E CB -0.133 29.659 29.700 0.153 0.000 0.750 264 E HN 0.529 nan 8.360 nan 0.000 0.458 265 D N 0.012 120.558 120.400 0.244 0.000 2.117 265 D HA -0.147 4.461 4.640 -0.052 0.000 0.198 265 D C 1.575 178.051 176.300 0.293 0.000 0.982 265 D CA 0.760 54.900 54.000 0.234 0.000 0.828 265 D CB -0.266 40.673 40.800 0.231 0.000 0.967 265 D HN 0.091 nan 8.370 nan 0.000 0.464 266 F N 1.495 121.626 119.950 0.302 0.000 2.186 266 F HA -0.143 4.352 4.527 -0.053 0.000 0.299 266 F C 1.865 177.795 175.800 0.217 0.000 1.090 266 F CA 1.114 59.285 58.000 0.284 0.000 1.307 266 F CB 0.138 39.386 39.000 0.414 0.000 1.019 266 F HN -0.213 nan 8.300 nan 0.000 0.489 267 D N 0.321 120.946 120.400 0.375 0.000 2.092 267 D HA -0.224 4.384 4.640 -0.052 0.000 0.193 267 D C 2.236 178.656 176.300 0.199 0.000 0.994 267 D CA 1.272 55.426 54.000 0.257 0.000 0.828 267 D CB -0.428 40.494 40.800 0.204 0.000 0.963 267 D HN 0.224 nan 8.370 nan 0.000 0.450 268 K N 0.254 120.741 120.400 0.145 0.000 2.063 268 K HA -0.164 4.124 4.320 -0.052 0.000 0.208 268 K C 2.155 178.760 176.600 0.009 0.000 1.048 268 K CA 0.705 57.040 56.287 0.081 0.000 0.928 268 K CB -0.231 32.311 32.500 0.069 0.000 0.713 268 K HN 0.072 nan 8.250 nan 0.000 0.442 269 L N 0.613 121.807 121.223 -0.049 0.000 2.027 269 L HA -0.090 4.219 4.340 -0.052 0.000 0.206 269 L C 2.115 178.797 176.870 -0.312 0.000 1.074 269 L CA 1.553 56.252 54.840 -0.235 0.000 0.745 269 L CB -0.748 41.103 42.059 -0.346 0.000 0.898 269 L HN 0.197 nan 8.230 nan 0.000 0.433 270 F N 0.431 120.193 119.950 -0.315 0.000 2.171 270 F HA -0.236 4.260 4.527 -0.052 0.000 0.300 270 F C 2.530 178.311 175.800 -0.031 0.000 1.090 270 F CA 2.392 60.334 58.000 -0.097 0.000 1.293 270 F CB -0.521 38.516 39.000 0.061 0.000 1.013 270 F HN 0.290 nan 8.300 nan 0.000 0.486 271 Q N 0.444 120.358 119.800 0.189 0.000 2.172 271 Q HA -0.163 4.146 4.340 -0.052 0.000 0.200 271 Q C 2.148 178.145 176.000 -0.006 0.000 0.964 271 Q CA 1.490 57.377 55.803 0.140 0.000 0.855 271 Q CB -0.993 27.841 28.738 0.159 0.000 0.918 271 Q HN 0.666 nan 8.270 nan 0.000 0.444 272 E N 0.208 120.361 120.200 -0.079 0.000 2.112 272 E HA -0.140 4.179 4.350 -0.052 0.000 0.190 272 E C 1.703 178.207 176.600 -0.160 0.000 0.979 272 E CA 1.135 57.469 56.400 -0.109 0.000 0.814 272 E CB 0.066 29.688 29.700 -0.130 0.000 0.762 272 E HN 0.637 nan 8.360 nan 0.000 0.460 273 K N -0.413 119.818 120.400 -0.282 0.000 2.305 273 K HA 0.070 4.359 4.320 -0.052 0.000 0.199 273 K C 1.515 178.090 176.600 -0.042 0.000 1.047 273 K CA 0.444 56.567 56.287 -0.273 0.000 0.976 273 K CB 0.284 32.395 32.500 -0.648 0.000 0.765 273 K HN 0.189 nan 8.250 nan 0.000 0.474 274 M N -0.365 119.138 119.600 -0.162 0.000 2.405 274 M HA 0.215 4.663 4.480 -0.052 0.000 0.292 274 M C 1.558 177.874 176.300 0.027 0.000 1.111 274 M CA 0.003 55.228 55.300 -0.125 0.000 0.979 274 M CB 0.232 32.467 32.600 -0.608 0.000 1.426 274 M HN -0.048 nan 8.290 nan 0.000 0.509 275 A N 1.713 124.552 122.820 0.032 0.000 1.940 275 A HA -0.192 4.097 4.320 -0.052 0.000 0.219 275 A C 1.611 179.247 177.584 0.088 0.000 1.176 275 A CA 2.280 54.353 52.037 0.061 0.000 0.631 275 A CB -0.612 18.405 19.000 0.029 0.000 0.814 275 A HN 0.579 nan 8.150 nan 0.000 0.446 276 D N -1.046 119.423 120.400 0.116 0.000 2.349 276 D HA 0.134 4.742 4.640 -0.052 0.000 0.224 276 D C 0.490 176.863 176.300 0.120 0.000 1.029 276 D CA 0.193 54.261 54.000 0.113 0.000 0.879 276 D CB -0.297 40.573 40.800 0.116 0.000 0.906 276 D HN 0.421 nan 8.370 nan 0.000 0.528 277 L N 0.167 121.477 121.223 0.145 0.000 2.330 277 L HA 0.456 4.764 4.340 -0.052 0.000 0.271 277 L C -2.327 174.635 176.870 0.154 0.000 1.013 277 L CA -2.426 52.495 54.840 0.135 0.000 0.816 277 L CB 1.730 43.901 42.059 0.187 0.000 1.287 277 L HN -0.311 nan 8.230 nan 0.000 0.435 278 P HA 0.158 nan 4.420 nan 0.000 0.271 278 P C 0.454 177.798 177.300 0.073 0.000 1.226 278 P CA -0.157 62.968 63.100 0.041 0.000 0.765 278 P CB 0.820 32.499 31.700 -0.035 0.000 0.835 279 R N 2.961 123.551 120.500 0.151 0.000 2.127 279 R HA -0.175 4.134 4.340 -0.052 0.000 0.238 279 R C 2.076 178.432 176.300 0.093 0.000 1.134 279 R CA 2.480 58.725 56.100 0.242 0.000 0.975 279 R CB -2.072 28.343 30.300 0.192 0.000 0.865 279 R HN 0.632 nan 8.270 nan 0.000 0.447 280 E N 0.379 120.565 120.200 -0.022 0.000 2.338 280 E HA 0.115 4.433 4.350 -0.052 0.000 0.197 280 E C 1.981 178.456 176.600 -0.210 0.000 1.007 280 E CA 1.118 57.469 56.400 -0.082 0.000 0.849 280 E CB -0.465 29.199 29.700 -0.060 0.000 0.774 280 E HN 0.452 nan 8.360 nan 0.000 0.506 281 L N -0.835 120.150 121.223 -0.396 0.000 2.353 281 L HA 0.114 4.423 4.340 -0.052 0.000 0.220 281 L C -0.146 176.203 176.870 -0.867 0.000 1.133 281 L CA 0.952 55.364 54.840 -0.713 0.000 0.798 281 L CB -0.191 41.200 42.059 -1.113 0.000 0.922 281 L HN 0.347 nan 8.230 nan 0.000 0.445 282 F N -0.846 118.947 119.950 -0.262 0.000 2.359 282 F HA 0.371 4.867 4.527 -0.053 0.000 0.369 282 F C -1.333 173.927 175.800 -0.901 0.000 1.084 282 F CA -2.569 54.986 58.000 -0.740 0.000 1.096 282 F CB 0.362 38.980 39.000 -0.635 0.000 1.335 282 F HN -0.168 nan 8.300 nan 0.000 0.457 283 P HA -0.203 nan 4.420 nan 0.000 0.216 283 P C 0.404 177.648 177.300 -0.094 0.000 1.167 283 P CA 1.395 64.380 63.100 -0.192 0.000 0.914 283 P CB -0.182 31.546 31.700 0.047 0.000 0.793 284 W N -0.262 121.120 121.300 0.137 0.000 2.215 284 W HA 0.386 5.014 4.660 -0.053 0.000 0.355 284 W C 0.287 176.840 176.519 0.056 0.000 1.298 284 W CA 0.155 57.543 57.345 0.071 0.000 1.362 284 W CB -0.757 28.696 29.460 -0.011 0.000 1.246 284 W HN 0.259 nan 8.180 nan 0.000 0.629 285 E N 0.000 120.317 120.200 0.196 0.000 2.725 285 E HA 0.000 4.319 4.350 -0.052 0.000 0.291 285 E CA 0.000 56.540 56.400 0.233 0.000 0.976 285 E CB 0.000 29.902 29.700 0.337 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440