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 2p24_1_A DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGSGI VVYQSPGDIG QYTFEFDGDE LFYVDLDKKE TIWMLPEFAQ DATA SEQUENCE LRSFDPQGGL QNIATGKHNL GVLTKRSNST PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVAD GVYETSFFVN RDYSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 1 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 2 E N 1.272 121.450 120.200 -0.037 0.000 7.507 2 E HA 0.554 4.903 4.350 -0.003 0.000 0.232 2 E C -0.809 175.767 176.600 -0.040 0.000 0.856 2 E CA 0.601 56.977 56.400 -0.040 0.000 1.642 2 E CB -1.319 nan 29.700 nan 0.000 0.898 2 E HN 1.545 nan 8.360 nan 0.000 0.262 3 A N 1.348 124.134 122.820 -0.057 0.000 2.490 3 A HA 0.737 5.055 4.320 -0.003 0.000 0.292 3 A C 0.072 177.591 177.584 -0.108 0.000 1.047 3 A CA 0.196 52.199 52.037 -0.057 0.000 0.632 3 A CB 0.647 19.624 19.000 -0.039 0.000 1.323 3 A HN 0.664 nan 8.150 nan 0.000 0.448 4 D N 0.353 120.677 120.400 -0.127 0.000 2.194 4 D HA 0.094 4.732 4.640 -0.003 0.000 0.204 4 D C 0.014 175.942 176.300 -0.619 0.000 0.964 4 D CA 1.574 55.391 54.000 -0.305 0.000 0.846 4 D CB 0.010 40.672 40.800 -0.229 0.000 0.962 4 D HN 0.531 nan 8.370 nan 0.000 0.490 5 H N -1.098 117.928 119.070 -0.074 0.000 2.930 5 H HA 0.466 5.020 4.556 -0.003 0.000 0.371 5 H C -0.917 174.262 175.328 -0.247 0.000 1.169 5 H CA -0.626 55.300 56.048 -0.204 0.000 1.157 5 H CB 2.313 32.003 29.762 -0.121 0.000 1.789 5 H HN -0.312 nan 8.280 nan 0.000 0.547 6 V N 1.245 120.979 119.914 -0.301 0.000 2.525 6 V HA 0.527 4.645 4.120 -0.003 0.000 0.299 6 V C 0.389 176.286 176.094 -0.329 0.000 1.034 6 V CA -0.815 61.354 62.300 -0.218 0.000 0.863 6 V CB 1.871 33.608 31.823 -0.144 0.000 0.999 6 V HN 0.926 nan 8.190 nan 0.000 0.423 7 G N 2.446 111.192 108.800 -0.089 0.000 2.416 7 G HA2 0.684 4.642 3.960 -0.003 0.000 0.329 7 G HA3 0.684 4.642 3.960 -0.003 0.000 0.329 7 G C -0.540 174.338 174.900 -0.035 0.000 1.173 7 G CA -0.299 44.846 45.100 0.076 0.000 0.929 7 G HN 0.638 nan 8.290 nan 0.000 0.475 8 S N -0.491 115.154 115.700 -0.092 0.000 2.798 8 S HA 0.649 5.117 4.470 -0.003 0.000 0.312 8 S C 0.989 175.324 174.600 -0.442 0.000 1.122 8 S CA 0.106 58.196 58.200 -0.183 0.000 0.949 8 S CB 1.429 64.565 63.200 -0.107 0.000 1.235 8 S HN 1.458 nan 8.310 nan 0.000 0.552 9 G N 1.246 109.693 108.800 -0.588 0.000 1.980 9 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.241 9 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.241 9 G C -0.177 174.598 174.900 -0.208 0.000 0.728 9 G CA 0.496 45.485 45.100 -0.186 0.000 0.968 9 G HN 0.496 nan 8.290 nan 0.000 0.377 10 I N 0.235 120.631 120.570 -0.291 0.000 2.471 10 I HA 0.140 4.309 4.170 -0.003 0.000 0.286 10 I C 0.476 176.557 176.117 -0.061 0.000 1.079 10 I CA -0.226 61.009 61.300 -0.109 0.000 1.398 10 I CB 1.242 39.212 38.000 -0.050 0.000 1.403 10 I HN -0.062 nan 8.210 nan 0.000 0.530 11 V N 7.656 127.640 119.914 0.117 0.000 2.398 11 V HA 0.407 4.525 4.120 -0.003 0.000 0.286 11 V C -0.057 176.168 176.094 0.219 0.000 1.026 11 V CA -0.639 61.810 62.300 0.249 0.000 0.868 11 V CB 1.775 33.770 31.823 0.287 0.000 0.982 11 V HN 0.383 nan 8.190 nan 0.000 0.443 12 V N 5.271 125.317 119.914 0.220 0.000 2.487 12 V HA 0.493 4.612 4.120 -0.003 0.000 0.298 12 V C -1.278 174.929 176.094 0.187 0.000 1.028 12 V CA -0.736 61.669 62.300 0.175 0.000 0.860 12 V CB 1.729 33.586 31.823 0.057 0.000 0.991 12 V HN 0.785 nan 8.190 nan 0.000 0.427 13 Y N 3.921 124.255 120.300 0.057 0.000 2.354 13 Y HA 0.609 5.157 4.550 -0.003 0.000 0.330 13 Y C -0.160 175.749 175.900 0.015 0.000 1.011 13 Y CA -0.360 57.763 58.100 0.039 0.000 1.099 13 Y CB 1.899 40.395 38.460 0.059 0.000 1.179 13 Y HN 0.675 nan 8.280 nan 0.000 0.442 14 Q N 3.077 122.680 119.800 -0.327 0.000 2.413 14 Q HA 0.734 5.072 4.340 -0.003 0.000 0.276 14 Q C -1.224 174.670 176.000 -0.176 0.000 1.099 14 Q CA -1.275 54.430 55.803 -0.163 0.000 0.814 14 Q CB 2.619 31.251 28.738 -0.177 0.000 1.379 14 Q HN 0.671 nan 8.270 nan 0.000 0.436 15 S N 0.031 115.700 115.700 -0.052 0.000 2.599 15 S HA 0.771 5.239 4.470 -0.003 0.000 0.287 15 S C -2.316 172.261 174.600 -0.039 0.000 1.105 15 S CA -1.133 57.047 58.200 -0.032 0.000 0.899 15 S CB 1.021 64.236 63.200 0.024 0.000 1.100 15 S HN 0.523 nan 8.310 nan 0.000 0.482 16 P HA 0.558 nan 4.420 nan 0.000 0.273 16 P C 0.918 178.195 177.300 -0.039 0.000 1.250 16 P CA 0.399 63.480 63.100 -0.032 0.000 0.793 16 P CB 0.057 31.734 31.700 -0.038 0.000 1.011 17 G N -0.420 108.360 108.800 -0.034 0.000 2.218 17 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.216 17 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.216 17 G C 0.002 174.857 174.900 -0.076 0.000 0.994 17 G CA 0.126 45.199 45.100 -0.044 0.000 0.637 17 G HN 0.627 nan 8.290 nan 0.000 0.505 18 D N -0.085 120.246 120.400 -0.115 0.000 2.746 18 D HA -0.154 4.485 4.640 -0.003 0.000 0.241 18 D C 0.457 176.523 176.300 -0.391 0.000 1.140 18 D CA 1.475 55.359 54.000 -0.193 0.000 0.707 18 D CB -1.257 39.573 40.800 0.050 0.000 1.034 18 D HN 0.712 nan 8.370 nan 0.000 0.423 19 I N 0.676 120.938 120.570 -0.514 0.000 2.297 19 I HA 0.416 4.584 4.170 -0.003 0.000 0.291 19 I C 1.365 177.196 176.117 -0.476 0.000 1.033 19 I CA -0.245 60.839 61.300 -0.359 0.000 1.253 19 I CB 1.595 39.444 38.000 -0.250 0.000 1.396 19 I HN 0.054 nan 8.210 nan 0.000 0.476 20 G N 4.971 113.613 108.800 -0.264 0.000 2.473 20 G HA2 0.636 4.594 3.960 -0.003 0.000 0.321 20 G HA3 0.636 4.594 3.960 -0.003 0.000 0.321 20 G C -1.498 173.427 174.900 0.042 0.000 1.200 20 G CA -0.415 44.645 45.100 -0.067 0.000 0.963 20 G HN 0.546 nan 8.290 nan 0.000 0.483 21 Q N -0.287 119.585 119.800 0.120 0.000 2.309 21 Q HA 0.480 4.818 4.340 -0.003 0.000 0.273 21 Q C -2.370 173.782 176.000 0.254 0.000 1.040 21 Q CA -0.859 55.029 55.803 0.140 0.000 0.834 21 Q CB 2.736 31.504 28.738 0.051 0.000 1.345 21 Q HN 0.583 nan 8.270 nan 0.000 0.414 22 Y N 2.459 122.857 120.300 0.162 0.000 2.346 22 Y HA 0.568 5.117 4.550 -0.002 0.000 0.332 22 Y C -1.194 174.822 175.900 0.193 0.000 0.985 22 Y CA -0.072 58.142 58.100 0.191 0.000 1.112 22 Y CB 1.790 40.382 38.460 0.219 0.000 1.170 22 Y HN 0.673 nan 8.280 nan 0.000 0.447 23 T N 2.093 116.388 114.554 -0.431 0.000 2.864 23 T HA 0.648 4.996 4.350 -0.003 0.000 0.299 23 T C -1.501 173.007 174.700 -0.320 0.000 1.166 23 T CA -0.720 61.207 62.100 -0.289 0.000 1.007 23 T CB 1.680 70.449 68.868 -0.165 0.000 1.219 23 T HN 0.248 nan 8.240 nan 0.000 0.506 24 F N 0.790 120.219 119.950 -0.868 0.000 2.495 24 F HA 0.638 5.163 4.527 -0.003 0.000 0.327 24 F C 0.443 175.997 175.800 -0.411 0.000 1.103 24 F CA -1.221 56.325 58.000 -0.757 0.000 0.949 24 F CB 2.004 40.264 39.000 -1.233 0.000 1.142 24 F HN 0.696 nan 8.300 nan 0.000 0.457 25 E N 2.549 122.727 120.200 -0.036 0.000 2.288 25 E HA 0.498 4.846 4.350 -0.003 0.000 0.268 25 E C -1.821 174.899 176.600 0.200 0.000 0.885 25 E CA -0.874 55.592 56.400 0.110 0.000 0.767 25 E CB 3.161 32.943 29.700 0.137 0.000 1.220 25 E HN 0.384 nan 8.360 nan 0.000 0.427 26 F N 1.766 121.783 119.950 0.112 0.000 2.557 26 F HA 0.219 4.744 4.527 -0.003 0.000 0.316 26 F C -0.712 175.176 175.800 0.146 0.000 1.141 26 F CA -0.668 57.400 58.000 0.114 0.000 0.922 26 F CB 1.220 40.303 39.000 0.137 0.000 1.194 26 F HN 0.418 nan 8.300 nan 0.000 0.443 27 D N 4.328 124.460 120.400 -0.447 0.000 2.751 27 D HA -0.178 4.460 4.640 -0.003 0.000 0.233 27 D C 1.224 177.517 176.300 -0.011 0.000 1.149 27 D CA 1.999 55.862 54.000 -0.227 0.000 0.682 27 D CB -1.105 39.618 40.800 -0.129 0.000 1.068 27 D HN 1.288 nan 8.370 nan 0.000 0.429 28 G N -1.022 107.801 108.800 0.038 0.000 2.179 28 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.260 28 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.260 28 G C -0.020 174.978 174.900 0.163 0.000 0.977 28 G CA 0.429 45.588 45.100 0.098 0.000 0.641 28 G HN 0.485 nan 8.290 nan 0.000 0.533 29 D N 0.290 120.831 120.400 0.235 0.000 2.277 29 D HA 0.434 5.072 4.640 -0.003 0.000 0.250 29 D C 0.232 176.806 176.300 0.458 0.000 1.032 29 D CA -0.380 53.827 54.000 0.344 0.000 0.947 29 D CB 1.304 42.268 40.800 0.273 0.000 1.159 29 D HN 0.387 nan 8.370 nan 0.000 0.460 30 E N 1.576 122.097 120.200 0.534 0.000 2.105 30 E HA 0.109 4.457 4.350 -0.003 0.000 0.285 30 E C 0.770 177.497 176.600 0.213 0.000 1.055 30 E CA -0.318 56.257 56.400 0.291 0.000 0.843 30 E CB 0.501 30.304 29.700 0.173 0.000 1.067 30 E HN 0.375 nan 8.360 nan 0.000 0.398 31 L N 4.898 126.195 121.223 0.124 0.000 2.005 31 L HA 0.006 4.344 4.340 -0.003 0.000 0.207 31 L C 0.451 177.362 176.870 0.069 0.000 1.072 31 L CA 1.009 55.954 54.840 0.174 0.000 0.744 31 L CB -0.213 41.888 42.059 0.070 0.000 0.895 31 L HN 0.580 nan 8.230 nan 0.000 0.433 32 F N -2.966 116.876 119.950 -0.179 0.000 2.817 32 F HA 0.475 5.001 4.527 -0.002 0.000 0.317 32 F C -0.932 174.766 175.800 -0.170 0.000 1.168 32 F CA -2.105 55.688 58.000 -0.345 0.000 0.911 32 F CB 0.675 39.074 39.000 -1.002 0.000 1.337 32 F HN -0.057 nan 8.300 nan 0.000 0.464 33 Y N -0.596 119.803 120.300 0.164 0.000 2.562 33 Y HA 0.859 5.408 4.550 -0.003 0.000 0.343 33 Y C -1.534 174.500 175.900 0.224 0.000 1.025 33 Y CA -1.976 56.227 58.100 0.171 0.000 1.082 33 Y CB 1.392 39.883 38.460 0.051 0.000 1.264 33 Y HN 0.539 nan 8.280 nan 0.000 0.478 34 V N 2.739 122.859 119.914 0.343 0.000 2.383 34 V HA 0.098 4.216 4.120 -0.003 0.000 0.275 34 V C -0.311 175.939 176.094 0.260 0.000 1.036 34 V CA -0.634 61.767 62.300 0.168 0.000 0.889 34 V CB 0.936 32.909 31.823 0.251 0.000 0.985 34 V HN 0.830 nan 8.190 nan 0.000 0.459 35 D N 4.616 125.080 120.400 0.107 0.000 2.342 35 D HA 0.111 4.749 4.640 -0.003 0.000 0.260 35 D C 0.956 177.335 176.300 0.132 0.000 1.278 35 D CA 0.091 54.224 54.000 0.222 0.000 0.910 35 D CB 1.172 42.062 40.800 0.149 0.000 1.079 35 D HN 0.477 nan 8.370 nan 0.000 0.496 36 L N 2.922 124.235 121.223 0.150 0.000 2.291 36 L HA -0.075 4.263 4.340 -0.003 0.000 0.214 36 L C 1.697 178.609 176.870 0.070 0.000 1.120 36 L CA 0.522 55.424 54.840 0.102 0.000 0.799 36 L CB -0.028 42.103 42.059 0.121 0.000 0.925 36 L HN 0.306 nan 8.230 nan 0.000 0.446 37 D N 0.614 121.057 120.400 0.071 0.000 2.162 37 D HA -0.097 4.541 4.640 -0.003 0.000 0.203 37 D C 2.387 178.710 176.300 0.038 0.000 0.967 37 D CA 1.508 55.538 54.000 0.050 0.000 0.840 37 D CB 0.191 41.020 40.800 0.049 0.000 0.972 37 D HN 0.295 nan 8.370 nan 0.000 0.482 38 K N 1.215 121.640 120.400 0.042 0.000 2.400 38 K HA 0.041 4.359 4.320 -0.003 0.000 0.194 38 K C 0.782 177.386 176.600 0.007 0.000 1.033 38 K CA 0.196 56.498 56.287 0.025 0.000 1.021 38 K CB -0.608 31.910 32.500 0.029 0.000 0.808 38 K HN 0.191 nan 8.250 nan 0.000 0.505 39 K N 0.135 120.540 120.400 0.008 0.000 3.653 39 K HA -0.122 4.196 4.320 -0.003 0.000 0.275 39 K C -0.236 176.341 176.600 -0.038 0.000 0.962 39 K CA 0.755 57.032 56.287 -0.015 0.000 0.773 39 K CB -2.147 30.340 32.500 -0.022 0.000 1.463 39 K HN 0.842 nan 8.250 nan 0.000 0.450 40 E N 0.029 120.200 120.200 -0.048 0.000 2.321 40 E HA 0.453 4.801 4.350 -0.003 0.000 0.278 40 E C -0.603 175.901 176.600 -0.161 0.000 0.902 40 E CA -0.701 55.649 56.400 -0.084 0.000 0.758 40 E CB 1.644 31.309 29.700 -0.058 0.000 1.213 40 E HN 0.142 nan 8.360 nan 0.000 0.426 41 T N 3.100 117.524 114.554 -0.216 0.000 2.737 41 T HA 0.407 4.755 4.350 -0.003 0.000 0.296 41 T C 0.233 174.693 174.700 -0.400 0.000 0.922 41 T CA -0.209 61.628 62.100 -0.439 0.000 1.079 41 T CB -0.360 68.156 68.868 -0.586 0.000 0.892 41 T HN 0.470 nan 8.240 nan 0.000 0.514 42 I N 3.865 124.107 120.570 -0.547 0.000 2.330 42 I HA 0.274 4.442 4.170 -0.003 0.000 0.286 42 I C -0.499 175.483 176.117 -0.226 0.000 1.025 42 I CA -0.974 60.080 61.300 -0.410 0.000 1.197 42 I CB 0.589 38.154 38.000 -0.725 0.000 1.358 42 I HN 0.659 nan 8.210 nan 0.000 0.467 43 W N 5.829 127.113 121.300 -0.026 0.000 2.316 43 W HA 0.322 4.979 4.660 -0.004 0.000 0.311 43 W C 1.591 178.154 176.519 0.073 0.000 1.217 43 W CA -0.474 56.932 57.345 0.101 0.000 1.199 43 W CB 1.149 30.668 29.460 0.099 0.000 1.202 43 W HN 0.493 nan 8.180 nan 0.000 0.528 44 M N 1.992 121.779 119.600 0.311 0.000 2.132 44 M HA -0.022 4.456 4.480 -0.003 0.000 0.263 44 M C 0.313 176.644 176.300 0.051 0.000 1.065 44 M CA 1.623 57.033 55.300 0.182 0.000 1.122 44 M CB -0.024 32.691 32.600 0.192 0.000 1.365 44 M HN 0.252 nan 8.290 nan 0.000 0.411 45 L N 1.515 122.739 121.223 0.000 0.000 2.272 45 L HA 0.222 4.561 4.340 -0.003 0.000 0.284 45 L C -1.607 175.234 176.870 -0.048 0.000 1.045 45 L CA -1.678 53.058 54.840 -0.173 0.000 0.842 45 L CB 0.530 42.213 42.059 -0.628 0.000 1.224 45 L HN 0.036 nan 8.230 nan 0.000 0.430 46 P HA -0.213 nan 4.420 nan 0.000 0.218 46 P C 1.197 178.473 177.300 -0.039 0.000 1.148 46 P CA 1.076 64.174 63.100 -0.003 0.000 0.822 46 P CB 0.433 32.126 31.700 -0.011 0.000 0.784 47 E N -0.795 119.393 120.200 -0.020 0.000 2.086 47 E HA -0.217 4.131 4.350 -0.003 0.000 0.200 47 E C 1.744 178.400 176.600 0.093 0.000 1.012 47 E CA 1.227 57.647 56.400 0.033 0.000 0.812 47 E CB -0.370 29.372 29.700 0.071 0.000 0.743 47 E HN 0.079 nan 8.360 nan 0.000 0.453 48 F N 0.382 120.219 119.950 -0.189 0.000 2.216 48 F HA -0.037 4.488 4.527 -0.003 0.000 0.300 48 F C 2.397 177.784 175.800 -0.689 0.000 1.085 48 F CA 0.867 58.670 58.000 -0.328 0.000 1.326 48 F CB -1.118 37.768 39.000 -0.191 0.000 1.027 48 F HN 0.077 nan 8.300 nan 0.000 0.497 49 A N -0.785 121.659 122.820 -0.627 0.000 2.125 49 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 49 A C 1.972 179.300 177.584 -0.426 0.000 1.156 49 A CA 1.133 52.631 52.037 -0.898 0.000 0.671 49 A CB -0.417 18.229 19.000 -0.591 0.000 0.794 49 A HN 0.298 nan 8.150 nan 0.000 0.459 50 Q N -1.130 118.512 119.800 -0.264 0.000 2.356 50 Q HA 0.265 4.603 4.340 -0.003 0.000 0.205 50 Q C 1.043 176.950 176.000 -0.156 0.000 0.901 50 Q CA 0.519 56.227 55.803 -0.159 0.000 0.938 50 Q CB 0.319 28.999 28.738 -0.098 0.000 1.081 50 Q HN 0.713 nan 8.270 nan 0.000 0.517 51 L N 0.260 121.355 121.223 -0.214 0.000 2.858 51 L HA 0.312 4.651 4.340 -0.003 0.000 0.251 51 L C 0.324 177.075 176.870 -0.198 0.000 1.149 51 L CA -0.106 54.619 54.840 -0.190 0.000 0.955 51 L CB 0.456 42.392 42.059 -0.204 0.000 1.289 51 L HN 0.038 nan 8.230 nan 0.000 0.542 52 R N -0.964 119.398 120.500 -0.231 0.000 2.829 52 R HA 0.612 4.950 4.340 -0.003 0.000 0.283 52 R C -1.337 174.910 176.300 -0.089 0.000 1.013 52 R CA -0.423 55.606 56.100 -0.117 0.000 0.848 52 R CB 1.104 31.361 30.300 -0.071 0.000 1.291 52 R HN -0.080 nan 8.270 nan 0.000 0.496 53 S N -0.013 115.785 115.700 0.163 0.000 2.671 53 S HA 0.830 5.298 4.470 -0.003 0.000 0.277 53 S C -1.443 173.449 174.600 0.486 0.000 1.165 53 S CA -0.826 57.555 58.200 0.303 0.000 0.822 53 S CB 2.156 65.427 63.200 0.118 0.000 1.150 53 S HN 0.611 nan 8.310 nan 0.000 0.479 54 F N 1.407 121.441 119.950 0.141 0.000 2.605 54 F HA 0.448 4.974 4.527 -0.001 0.000 0.320 54 F C -1.410 174.293 175.800 -0.162 0.000 1.159 54 F CA -0.568 57.376 58.000 -0.094 0.000 0.999 54 F CB 1.699 40.409 39.000 -0.483 0.000 1.258 54 F HN 0.793 nan 8.300 nan 0.000 0.464 55 D N 8.073 128.007 120.400 -0.777 0.000 2.339 55 D HA 0.257 4.895 4.640 -0.003 0.000 0.256 55 D C -1.673 174.148 176.300 -0.799 0.000 1.214 55 D CA -2.233 51.403 54.000 -0.606 0.000 0.877 55 D CB 1.778 42.307 40.800 -0.451 0.000 1.111 55 D HN 0.298 nan 8.370 nan 0.000 0.478 56 P HA -0.176 nan 4.420 nan 0.000 0.225 56 P C 1.103 178.277 177.300 -0.210 0.000 1.148 56 P CA 0.689 63.649 63.100 -0.233 0.000 0.779 56 P CB 0.445 32.062 31.700 -0.138 0.000 0.780 57 Q N 1.118 120.774 119.800 -0.240 0.000 2.226 57 Q HA -0.080 4.258 4.340 -0.003 0.000 0.204 57 Q C 2.225 178.118 176.000 -0.179 0.000 0.975 57 Q CA 2.085 57.784 55.803 -0.174 0.000 0.866 57 Q CB -1.582 27.066 28.738 -0.150 0.000 0.915 57 Q HN 0.225 nan 8.270 nan 0.000 0.440 58 G N -0.739 107.902 108.800 -0.265 0.000 2.432 58 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.219 58 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.219 58 G C 1.309 176.139 174.900 -0.118 0.000 1.135 58 G CA 0.576 45.624 45.100 -0.088 0.000 0.767 58 G HN 0.535 nan 8.290 nan 0.000 0.550 59 G N 0.830 109.458 108.800 -0.287 0.000 2.394 59 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.215 59 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.215 59 G C 1.792 176.427 174.900 -0.441 0.000 1.165 59 G CA 0.662 45.196 45.100 -0.944 0.000 0.784 59 G HN 0.418 nan 8.290 nan 0.000 0.535 60 L N -0.037 121.068 121.223 -0.197 0.000 2.017 60 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 60 L C 3.097 179.918 176.870 -0.081 0.000 1.073 60 L CA 1.255 56.040 54.840 -0.092 0.000 0.745 60 L CB -0.701 41.322 42.059 -0.060 0.000 0.894 60 L HN 0.217 nan 8.230 nan 0.000 0.432 61 Q N 0.134 119.882 119.800 -0.087 0.000 2.045 61 Q HA -0.221 4.117 4.340 -0.003 0.000 0.206 61 Q C 2.080 178.061 176.000 -0.032 0.000 0.991 61 Q CA 1.776 57.548 55.803 -0.051 0.000 0.851 61 Q CB -0.283 28.436 28.738 -0.032 0.000 0.911 61 Q HN 0.519 nan 8.270 nan 0.000 0.418 62 N N 0.210 118.887 118.700 -0.038 0.000 2.309 62 N HA -0.085 4.653 4.740 -0.003 0.000 0.182 62 N C 1.720 177.274 175.510 0.074 0.000 1.018 62 N CA 0.786 53.869 53.050 0.055 0.000 0.876 62 N CB 0.048 38.646 38.487 0.185 0.000 0.972 62 N HN 0.228 nan 8.380 nan 0.000 0.434 63 I N 1.488 122.080 120.570 0.037 0.000 2.252 63 I HA -0.149 4.019 4.170 -0.003 0.000 0.245 63 I C 2.391 178.452 176.117 -0.093 0.000 1.102 63 I CA 0.590 61.932 61.300 0.071 0.000 1.385 63 I CB -1.252 36.829 38.000 0.136 0.000 1.064 63 I HN -0.006 nan 8.210 nan 0.000 0.414 64 A N 0.453 123.230 122.820 -0.071 0.000 1.933 64 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 64 A C 2.382 179.906 177.584 -0.101 0.000 1.175 64 A CA 2.353 54.329 52.037 -0.102 0.000 0.628 64 A CB -1.029 17.936 19.000 -0.058 0.000 0.814 64 A HN 0.423 nan 8.150 nan 0.000 0.444 65 T N -0.257 114.267 114.554 -0.049 0.000 2.788 65 T HA -0.031 4.317 4.350 -0.003 0.000 0.268 65 T C 1.966 176.659 174.700 -0.011 0.000 1.044 65 T CA 1.330 63.430 62.100 -0.000 0.000 1.139 65 T CB -0.597 68.289 68.868 0.030 0.000 0.867 65 T HN 0.590 nan 8.240 nan 0.000 0.454 66 G N 1.513 110.267 108.800 -0.076 0.000 2.440 66 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.218 66 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.218 66 G C 1.489 176.151 174.900 -0.396 0.000 1.154 66 G CA 1.041 46.064 45.100 -0.128 0.000 0.767 66 G HN 0.453 nan 8.290 nan 0.000 0.552 67 K N -0.278 119.636 120.400 -0.810 0.000 2.063 67 K HA -0.208 4.110 4.320 -0.003 0.000 0.208 67 K C 2.221 178.688 176.600 -0.222 0.000 1.048 67 K CA 1.748 57.548 56.287 -0.812 0.000 0.928 67 K CB -0.288 31.834 32.500 -0.630 0.000 0.713 67 K HN 0.517 nan 8.250 nan 0.000 0.442 68 H N 0.461 119.412 119.070 -0.198 0.000 2.326 68 H HA -0.002 4.553 4.556 -0.002 0.000 0.301 68 H C 1.704 177.000 175.328 -0.055 0.000 1.081 68 H CA 2.089 58.081 56.048 -0.092 0.000 1.334 68 H CB 0.032 29.752 29.762 -0.070 0.000 1.385 68 H HN 0.255 nan 8.280 nan 0.000 0.504 69 N N 0.296 118.949 118.700 -0.079 0.000 2.309 69 N HA -0.115 4.623 4.740 -0.003 0.000 0.182 69 N C 1.915 177.370 175.510 -0.091 0.000 1.018 69 N CA 0.871 53.859 53.050 -0.104 0.000 0.876 69 N CB -0.339 38.152 38.487 0.007 0.000 0.972 69 N HN 0.336 nan 8.380 nan 0.000 0.434 70 L N 1.039 122.235 121.223 -0.046 0.000 1.994 70 L HA 0.020 4.358 4.340 -0.003 0.000 0.208 70 L C 2.112 178.966 176.870 -0.026 0.000 1.071 70 L CA 1.890 56.739 54.840 0.015 0.000 0.745 70 L CB -1.287 40.845 42.059 0.123 0.000 0.892 70 L HN 0.161 nan 8.230 nan 0.000 0.431 71 G N -0.750 108.012 108.800 -0.064 0.000 2.574 71 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.220 71 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.220 71 G C 1.543 176.379 174.900 -0.106 0.000 1.173 71 G CA 1.599 46.651 45.100 -0.081 0.000 0.772 71 G HN 0.372 nan 8.290 nan 0.000 0.585 72 V N 0.488 120.289 119.914 -0.188 0.000 2.358 72 V HA -0.024 4.094 4.120 -0.003 0.000 0.246 72 V C 2.752 178.796 176.094 -0.082 0.000 1.047 72 V CA 1.063 63.266 62.300 -0.163 0.000 1.035 72 V CB -0.227 31.445 31.823 -0.251 0.000 0.658 72 V HN 0.243 nan 8.190 nan 0.000 0.452 73 L N -0.453 120.733 121.223 -0.063 0.000 2.270 73 L HA -0.045 4.293 4.340 -0.003 0.000 0.210 73 L C 2.504 179.367 176.870 -0.012 0.000 1.104 73 L CA 1.682 56.505 54.840 -0.027 0.000 0.804 73 L CB -1.331 40.721 42.059 -0.012 0.000 0.937 73 L HN 0.396 nan 8.230 nan 0.000 0.450 74 T N 0.507 115.055 114.554 -0.010 0.000 2.674 74 T HA -0.203 4.145 4.350 -0.003 0.000 0.265 74 T C 2.283 176.979 174.700 -0.007 0.000 1.039 74 T CA 2.289 64.389 62.100 -0.000 0.000 1.150 74 T CB -0.201 68.669 68.868 0.004 0.000 0.864 74 T HN 0.423 nan 8.240 nan 0.000 0.427 75 K N 1.821 122.212 120.400 -0.016 0.000 2.032 75 K HA -0.083 4.236 4.320 -0.003 0.000 0.209 75 K C 2.168 178.761 176.600 -0.012 0.000 1.048 75 K CA 2.046 58.324 56.287 -0.015 0.000 0.927 75 K CB -1.029 31.458 32.500 -0.022 0.000 0.712 75 K HN 0.455 nan 8.250 nan 0.000 0.441 76 R N 0.855 121.345 120.500 -0.016 0.000 2.117 76 R HA -0.157 4.181 4.340 -0.003 0.000 0.243 76 R C 2.456 178.753 176.300 -0.004 0.000 1.143 76 R CA 2.299 58.392 56.100 -0.011 0.000 0.968 76 R CB -0.372 29.919 30.300 -0.014 0.000 0.863 76 R HN 0.628 nan 8.270 nan 0.000 0.444 77 S N -0.009 115.690 115.700 -0.001 0.000 2.603 77 S HA 0.015 4.483 4.470 -0.003 0.000 0.220 77 S C 0.147 174.750 174.600 0.004 0.000 0.967 77 S CA 0.283 58.486 58.200 0.004 0.000 0.920 77 S CB -0.029 63.178 63.200 0.011 0.000 0.773 77 S HN 0.487 nan 8.310 nan 0.000 0.529 78 N N 0.908 119.609 118.700 0.000 0.000 2.780 78 N HA -0.153 4.585 4.740 -0.003 0.000 0.247 78 N C -0.298 175.212 175.510 -0.000 0.000 1.076 78 N CA 0.890 53.940 53.050 -0.001 0.000 0.688 78 N CB -2.249 36.237 38.487 -0.000 0.000 0.957 78 N HN 0.494 nan 8.380 nan 0.000 0.551 79 S N -1.720 113.980 115.700 -0.000 0.000 3.549 79 S HA -0.199 4.269 4.470 -0.003 0.000 0.366 79 S C 0.326 174.928 174.600 0.003 0.000 1.012 79 S CA 1.351 59.551 58.200 -0.000 0.000 1.141 79 S CB -1.102 62.094 63.200 -0.006 0.000 0.910 79 S HN 0.506 nan 8.310 nan 0.000 0.471 80 T N 3.658 118.218 114.554 0.011 0.000 2.784 80 T HA 0.346 4.695 4.350 -0.003 0.000 0.291 80 T C -1.280 173.437 174.700 0.028 0.000 0.942 80 T CA -0.607 61.504 62.100 0.019 0.000 1.161 80 T CB 0.237 69.121 68.868 0.026 0.000 0.885 80 T HN 0.237 nan 8.240 nan 0.000 0.534 81 P HA 0.503 nan 4.420 nan 0.000 0.279 81 P C -0.770 176.571 177.300 0.069 0.000 1.252 81 P CA -0.856 62.258 63.100 0.022 0.000 0.811 81 P CB 0.527 32.218 31.700 -0.014 0.000 1.035 82 A N 1.240 124.113 122.820 0.088 0.000 2.488 82 A HA 0.313 4.631 4.320 -0.003 0.000 0.249 82 A C 0.280 177.971 177.584 0.179 0.000 1.083 82 A CA 0.225 52.381 52.037 0.200 0.000 0.768 82 A CB -0.717 18.355 19.000 0.120 0.000 1.017 82 A HN 0.507 nan 8.150 nan 0.000 0.496 83 T N 4.365 119.082 114.554 0.271 0.000 2.729 83 T HA 0.158 4.506 4.350 -0.003 0.000 0.296 83 T C 0.406 175.309 174.700 0.337 0.000 0.928 83 T CA -0.339 61.897 62.100 0.227 0.000 1.045 83 T CB -0.200 68.771 68.868 0.172 0.000 0.902 83 T HN 0.690 nan 8.240 nan 0.000 0.500 84 N N 3.866 122.722 118.700 0.259 0.000 2.345 84 N HA 0.046 4.784 4.740 -0.003 0.000 0.243 84 N C 0.346 176.035 175.510 0.298 0.000 1.246 84 N CA 0.299 53.540 53.050 0.318 0.000 0.863 84 N CB 0.526 39.182 38.487 0.281 0.000 1.096 84 N HN 0.565 nan 8.380 nan 0.000 0.446 85 E N -0.147 120.239 120.200 0.311 0.000 2.299 85 E HA 0.597 4.945 4.350 -0.003 0.000 0.260 85 E C -0.756 175.896 176.600 0.086 0.000 0.944 85 E CA -1.003 55.503 56.400 0.176 0.000 0.815 85 E CB 1.770 31.569 29.700 0.164 0.000 1.252 85 E HN 0.552 nan 8.360 nan 0.000 0.418 86 A N 2.589 125.431 122.820 0.037 0.000 2.249 86 A HA 0.483 4.801 4.320 -0.003 0.000 0.314 86 A C -2.246 175.298 177.584 -0.066 0.000 1.290 86 A CA -1.473 50.560 52.037 -0.007 0.000 0.893 86 A CB 0.170 19.183 19.000 0.023 0.000 1.165 86 A HN 0.208 nan 8.150 nan 0.000 0.530 87 P HA 0.200 nan 4.420 nan 0.000 0.271 87 P C -0.958 176.287 177.300 -0.093 0.000 1.218 87 P CA 0.105 63.108 63.100 -0.160 0.000 0.780 87 P CB 0.739 32.286 31.700 -0.255 0.000 0.901 88 Q N 0.677 120.426 119.800 -0.085 0.000 2.331 88 Q HA 0.670 5.008 4.340 -0.003 0.000 0.267 88 Q C -0.694 175.268 176.000 -0.064 0.000 1.006 88 Q CA -0.704 55.071 55.803 -0.047 0.000 0.818 88 Q CB 2.164 30.896 28.738 -0.010 0.000 1.276 88 Q HN 0.494 nan 8.270 nan 0.000 0.450 89 A N 1.977 124.778 122.820 -0.031 0.000 2.317 89 A HA 0.810 5.128 4.320 -0.003 0.000 0.327 89 A C -0.648 176.984 177.584 0.080 0.000 1.178 89 A CA -0.480 51.546 52.037 -0.018 0.000 0.817 89 A CB 1.150 20.107 19.000 -0.072 0.000 1.189 89 A HN 0.596 nan 8.150 nan 0.000 0.489 90 T N 1.668 116.331 114.554 0.181 0.000 2.841 90 T HA 0.506 4.854 4.350 -0.003 0.000 0.285 90 T C -0.646 174.242 174.700 0.313 0.000 0.991 90 T CA -0.356 61.900 62.100 0.259 0.000 0.966 90 T CB 1.357 70.413 68.868 0.313 0.000 0.962 90 T HN 0.445 nan 8.240 nan 0.000 0.438 91 V N 5.168 125.240 119.914 0.263 0.000 2.427 91 V HA 0.776 4.894 4.120 -0.003 0.000 0.286 91 V C -0.561 175.693 176.094 0.266 0.000 1.034 91 V CA -0.717 61.688 62.300 0.175 0.000 0.893 91 V CB 0.288 32.177 31.823 0.110 0.000 0.982 91 V HN 0.884 nan 8.190 nan 0.000 0.452 92 F N 4.310 124.190 119.950 -0.116 0.000 2.631 92 F HA 0.864 5.389 4.527 -0.003 0.000 0.308 92 F C -3.070 172.584 175.800 -0.243 0.000 1.097 92 F CA -2.730 55.197 58.000 -0.121 0.000 0.952 92 F CB 1.860 40.854 39.000 -0.010 0.000 1.307 92 F HN 0.281 nan 8.300 nan 0.000 0.450 93 P HA 0.188 nan 4.420 nan 0.000 0.282 93 P C -0.204 177.103 177.300 0.012 0.000 1.249 93 P CA -0.420 62.588 63.100 -0.153 0.000 0.806 93 P CB 2.412 34.131 31.700 0.032 0.000 0.984 94 K N 1.813 122.196 120.400 -0.029 0.000 2.057 94 K HA -0.047 4.271 4.320 -0.003 0.000 0.207 94 K C 0.637 177.281 176.600 0.073 0.000 1.049 94 K CA 1.315 57.627 56.287 0.042 0.000 0.931 94 K CB 0.026 32.538 32.500 0.020 0.000 0.714 94 K HN 0.673 nan 8.250 nan 0.000 0.440 95 S N -0.325 115.406 115.700 0.052 0.000 2.697 95 S HA 0.495 4.963 4.470 -0.003 0.000 0.289 95 S C -2.934 171.711 174.600 0.075 0.000 1.149 95 S CA -1.778 56.454 58.200 0.053 0.000 0.850 95 S CB 1.673 64.884 63.200 0.018 0.000 1.151 95 S HN -0.068 nan 8.310 nan 0.000 0.491 96 P HA 0.168 nan 4.420 nan 0.000 0.265 96 P C -0.747 176.609 177.300 0.094 0.000 1.193 96 P CA -0.215 62.941 63.100 0.093 0.000 0.765 96 P CB 0.158 31.898 31.700 0.067 0.000 0.823 97 V N 5.416 125.422 119.914 0.154 0.000 2.405 97 V HA 0.168 4.286 4.120 -0.003 0.000 0.264 97 V C 0.525 176.685 176.094 0.110 0.000 1.048 97 V CA 0.188 62.595 62.300 0.178 0.000 0.966 97 V CB -0.348 31.697 31.823 0.371 0.000 1.015 97 V HN 0.335 nan 8.190 nan 0.000 0.477 98 L N 5.773 127.025 121.223 0.049 0.000 2.408 98 L HA 0.549 4.887 4.340 -0.003 0.000 0.268 98 L C -0.298 176.581 176.870 0.014 0.000 0.986 98 L CA -0.728 54.131 54.840 0.032 0.000 0.820 98 L CB 2.137 44.203 42.059 0.013 0.000 1.303 98 L HN 0.388 nan 8.230 nan 0.000 0.411 99 L N 2.731 123.970 121.223 0.027 0.000 2.514 99 L HA 0.183 4.522 4.340 -0.003 0.000 0.280 99 L C 1.346 178.213 176.870 -0.005 0.000 1.223 99 L CA 1.010 55.860 54.840 0.017 0.000 0.864 99 L CB 0.176 42.252 42.059 0.028 0.000 1.118 99 L HN 1.034 nan 8.230 nan 0.000 0.494 100 G N 1.917 110.706 108.800 -0.017 0.000 2.213 100 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.236 100 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.236 100 G C 0.215 175.085 174.900 -0.051 0.000 0.991 100 G CA -0.321 44.763 45.100 -0.027 0.000 0.629 100 G HN 0.602 nan 8.290 nan 0.000 0.517 101 Q N 1.156 120.911 119.800 -0.075 0.000 2.363 101 Q HA 0.415 4.753 4.340 -0.003 0.000 0.265 101 Q C -2.759 173.130 176.000 -0.186 0.000 1.032 101 Q CA -1.959 53.782 55.803 -0.103 0.000 0.746 101 Q CB 2.441 31.131 28.738 -0.080 0.000 1.237 101 Q HN 0.194 nan 8.270 nan 0.000 0.475 102 P HA -0.007 nan 4.420 nan 0.000 0.267 102 P C -0.505 176.598 177.300 -0.328 0.000 1.200 102 P CA 0.183 63.122 63.100 -0.269 0.000 0.772 102 P CB 0.654 32.251 31.700 -0.171 0.000 0.855 103 N N 0.128 118.520 118.700 -0.512 0.000 3.243 103 N HA 0.442 5.180 4.740 -0.003 0.000 0.280 103 N C -1.633 173.679 175.510 -0.330 0.000 1.545 103 N CA -0.382 52.385 53.050 -0.470 0.000 0.854 103 N CB 1.708 39.779 38.487 -0.694 0.000 1.612 103 N HN 0.132 nan 8.380 nan 0.000 0.577 104 T N 1.034 115.540 114.554 -0.079 0.000 2.879 104 T HA 0.466 4.814 4.350 -0.003 0.000 0.290 104 T C -0.310 174.384 174.700 -0.010 0.000 0.993 104 T CA -0.483 61.628 62.100 0.018 0.000 0.975 104 T CB 0.927 69.793 68.868 -0.003 0.000 0.981 104 T HN 0.234 nan 8.240 nan 0.000 0.439 105 L N 3.842 124.898 121.223 -0.278 0.000 2.331 105 L HA 0.529 4.867 4.340 -0.003 0.000 0.278 105 L C -0.266 176.339 176.870 -0.442 0.000 1.106 105 L CA -0.609 53.832 54.840 -0.666 0.000 0.824 105 L CB 0.680 42.009 42.059 -1.216 0.000 1.142 105 L HN 0.516 nan 8.230 nan 0.000 0.443 106 I N 2.813 123.081 120.570 -0.503 0.000 2.404 106 I HA 0.213 4.381 4.170 -0.003 0.000 0.293 106 I C -0.407 175.487 176.117 -0.372 0.000 0.992 106 I CA -0.397 60.568 61.300 -0.558 0.000 1.149 106 I CB 1.978 39.343 38.000 -1.058 0.000 1.315 106 I HN 0.540 nan 8.210 nan 0.000 0.446 107 c N 7.672 126.185 118.600 -0.145 0.000 2.264 107 c HA 0.448 5.016 4.570 -0.003 0.000 0.322 107 c C -0.270 173.781 174.090 -0.065 0.000 1.210 107 c CA -0.691 55.538 56.329 -0.167 0.000 1.539 107 c CB -0.619 41.580 42.510 -0.517 0.000 2.167 107 c HN 0.631 nan 8.230 nan 0.000 0.463 108 F N 6.887 126.825 119.950 -0.020 0.000 2.411 108 F HA 0.655 5.180 4.527 -0.003 0.000 0.355 108 F C -0.460 175.353 175.800 0.022 0.000 1.117 108 F CA -0.290 57.744 58.000 0.058 0.000 1.139 108 F CB 0.991 40.136 39.000 0.242 0.000 1.120 108 F HN 0.370 nan 8.300 nan 0.000 0.493 109 V N 6.291 125.851 119.914 -0.589 0.000 2.409 109 V HA 0.351 4.469 4.120 -0.003 0.000 0.291 109 V C -0.610 175.087 176.094 -0.661 0.000 1.020 109 V CA -0.660 61.339 62.300 -0.501 0.000 0.848 109 V CB 1.296 32.959 31.823 -0.266 0.000 0.990 109 V HN 0.726 nan 8.190 nan 0.000 0.430 110 D N 3.014 123.089 120.400 -0.541 0.000 2.467 110 D HA 0.366 5.004 4.640 -0.003 0.000 0.245 110 D C 0.373 176.616 176.300 -0.095 0.000 1.038 110 D CA -0.597 53.211 54.000 -0.319 0.000 1.038 110 D CB 1.516 42.180 40.800 -0.227 0.000 1.278 110 D HN 0.535 nan 8.370 nan 0.000 0.564 111 N N 0.048 118.749 118.700 0.002 0.000 2.740 111 N HA -0.181 4.557 4.740 -0.003 0.000 0.248 111 N C -1.117 174.408 175.510 0.025 0.000 1.062 111 N CA 0.437 53.500 53.050 0.021 0.000 0.704 111 N CB -1.381 37.102 38.487 -0.006 0.000 0.968 111 N HN 0.364 nan 8.380 nan 0.000 0.547 112 I N 0.470 121.102 120.570 0.103 0.000 2.315 112 I HA 0.428 4.596 4.170 -0.003 0.000 0.291 112 I C -0.260 176.044 176.117 0.311 0.000 1.006 112 I CA -0.557 60.785 61.300 0.070 0.000 1.265 112 I CB 0.606 38.709 38.000 0.170 0.000 1.387 112 I HN 0.129 nan 8.210 nan 0.000 0.475 113 F N 9.094 129.069 119.950 0.043 0.000 2.767 113 F HA 0.405 4.930 4.527 -0.003 0.000 0.341 113 F C -2.875 173.102 175.800 0.295 0.000 1.192 113 F CA -1.468 56.646 58.000 0.190 0.000 1.127 113 F CB 1.691 40.797 39.000 0.176 0.000 1.388 113 F HN 0.189 nan 8.300 nan 0.000 0.574 114 P HA 0.326 nan 4.420 nan 0.000 0.276 114 P C -2.686 174.377 177.300 -0.396 0.000 1.261 114 P CA -1.611 61.023 63.100 -0.776 0.000 0.800 114 P CB 0.323 31.692 31.700 -0.552 0.000 1.066 115 P HA 0.089 nan 4.420 nan 0.000 0.230 115 P C -0.955 175.651 177.300 -1.156 0.000 1.791 115 P CA 0.369 62.634 63.100 -1.391 0.000 1.020 115 P CB -0.258 30.047 31.700 -2.324 0.000 1.977 116 V N 3.998 123.517 119.914 -0.658 0.000 2.668 116 V HA 0.557 4.675 4.120 -0.003 0.000 0.304 116 V C -0.095 175.737 176.094 -0.437 0.000 1.071 116 V CA -0.685 61.285 62.300 -0.551 0.000 0.894 116 V CB 2.685 33.922 31.823 -0.976 0.000 1.008 116 V HN 0.251 nan 8.190 nan 0.000 0.425 117 I N 3.434 123.896 120.570 -0.179 0.000 2.800 117 I HA 0.392 4.560 4.170 -0.003 0.000 0.294 117 I C -1.472 174.575 176.117 -0.116 0.000 1.538 117 I CA -0.307 60.942 61.300 -0.085 0.000 1.010 117 I CB 2.378 40.452 38.000 0.124 0.000 1.381 117 I HN 0.746 nan 8.210 nan 0.000 0.462 118 N N 7.401 126.026 118.700 -0.124 0.000 2.483 118 N HA 0.543 5.282 4.740 -0.003 0.000 0.267 118 N C -1.631 173.801 175.510 -0.130 0.000 0.998 118 N CA -0.478 52.500 53.050 -0.120 0.000 0.918 118 N CB 1.100 39.525 38.487 -0.103 0.000 1.215 118 N HN 0.404 nan 8.380 nan 0.000 0.500 119 I N 3.037 123.509 120.570 -0.163 0.000 2.330 119 I HA 0.259 4.427 4.170 -0.003 0.000 0.289 119 I C 0.363 176.344 176.117 -0.227 0.000 1.001 119 I CA -0.416 60.747 61.300 -0.228 0.000 1.193 119 I CB 1.584 39.419 38.000 -0.275 0.000 1.345 119 I HN 0.445 nan 8.210 nan 0.000 0.461 120 T N 0.537 114.940 114.554 -0.251 0.000 2.887 120 T HA 0.592 4.940 4.350 -0.003 0.000 0.292 120 T C -1.231 173.306 174.700 -0.271 0.000 1.087 120 T CA -0.831 61.169 62.100 -0.167 0.000 1.009 120 T CB 1.500 70.344 68.868 -0.040 0.000 1.203 120 T HN 0.379 nan 8.240 nan 0.000 0.518 121 W N 0.400 121.702 121.300 0.002 0.000 2.627 121 W HA 0.726 5.384 4.660 -0.003 0.000 0.339 121 W C -0.746 175.802 176.519 0.048 0.000 1.058 121 W CA -1.053 56.307 57.345 0.026 0.000 1.223 121 W CB 1.636 31.115 29.460 0.033 0.000 1.389 121 W HN 0.505 nan 8.180 nan 0.000 0.541 122 L N 3.183 124.614 121.223 0.348 0.000 2.341 122 L HA 0.577 4.915 4.340 -0.003 0.000 0.278 122 L C -0.050 176.943 176.870 0.205 0.000 1.005 122 L CA -1.176 53.796 54.840 0.219 0.000 0.818 122 L CB 1.830 43.971 42.059 0.137 0.000 1.259 122 L HN 0.374 nan 8.230 nan 0.000 0.418 123 R N 3.788 124.333 120.500 0.076 0.000 2.265 123 R HA 0.266 4.604 4.340 -0.003 0.000 0.328 123 R C -0.382 175.825 176.300 -0.155 0.000 0.969 123 R CA -0.442 55.553 56.100 -0.176 0.000 0.832 123 R CB 0.579 30.804 30.300 -0.125 0.000 1.139 123 R HN 0.700 nan 8.270 nan 0.000 0.457 124 N N 2.660 121.231 118.700 -0.215 0.000 2.725 124 N HA -0.204 4.534 4.740 -0.003 0.000 0.251 124 N C -0.769 174.729 175.510 -0.020 0.000 1.031 124 N CA 1.563 54.559 53.050 -0.089 0.000 0.720 124 N CB -1.140 37.297 38.487 -0.083 0.000 0.930 124 N HN 0.831 nan 8.380 nan 0.000 0.543 125 S N -4.176 111.532 115.700 0.013 0.000 3.380 125 S HA -0.222 4.246 4.470 -0.003 0.000 0.300 125 S C 0.494 175.113 174.600 0.031 0.000 1.255 125 S CA 1.886 60.108 58.200 0.037 0.000 0.963 125 S CB -1.462 61.758 63.200 0.032 0.000 1.106 125 S HN 1.126 nan 8.310 nan 0.000 0.629 126 K N 0.473 120.890 120.400 0.029 0.000 2.371 126 K HA 0.810 5.128 4.320 -0.003 0.000 0.251 126 K C -0.071 176.564 176.600 0.058 0.000 0.934 126 K CA -0.128 56.181 56.287 0.035 0.000 0.798 126 K CB 1.501 34.016 32.500 0.024 0.000 1.204 126 K HN 0.204 nan 8.250 nan 0.000 0.427 127 S N 0.595 116.331 115.700 0.060 0.000 2.552 127 S HA 0.338 4.806 4.470 -0.003 0.000 0.289 127 S C 0.174 174.828 174.600 0.089 0.000 1.304 127 S CA 0.187 58.434 58.200 0.079 0.000 1.063 127 S CB 0.059 63.294 63.200 0.059 0.000 0.848 127 S HN 1.417 nan 8.310 nan 0.000 0.499 128 V N 1.323 121.313 119.914 0.127 0.000 2.588 128 V HA 0.897 5.015 4.120 -0.003 0.000 0.304 128 V C 0.196 176.364 176.094 0.123 0.000 1.042 128 V CA -0.368 62.002 62.300 0.118 0.000 0.877 128 V CB 1.353 33.255 31.823 0.132 0.000 0.996 128 V HN 0.858 nan 8.190 nan 0.000 0.425 129 A N 2.964 125.837 122.820 0.089 0.000 2.229 129 A HA 0.412 4.731 4.320 -0.003 0.000 0.211 129 A C 0.507 178.135 177.584 0.073 0.000 1.193 129 A CA 0.084 52.173 52.037 0.087 0.000 0.879 129 A CB -0.190 18.849 19.000 0.067 0.000 0.911 129 A HN 0.833 nan 8.150 nan 0.000 0.492 130 D N 0.077 120.513 120.400 0.059 0.000 2.351 130 D HA 0.439 5.077 4.640 -0.003 0.000 0.251 130 D C 1.086 177.406 176.300 0.032 0.000 1.137 130 D CA 1.477 55.504 54.000 0.045 0.000 0.879 130 D CB 0.836 41.659 40.800 0.038 0.000 1.181 130 D HN 0.469 nan 8.370 nan 0.000 0.448 131 G N 0.996 109.813 108.800 0.029 0.000 2.137 131 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.237 131 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.237 131 G C -0.034 174.873 174.900 0.011 0.000 1.002 131 G CA 0.042 45.147 45.100 0.008 0.000 0.702 131 G HN 0.460 nan 8.290 nan 0.000 0.515 132 V N 0.149 120.105 119.914 0.071 0.000 2.513 132 V HA 0.772 4.890 4.120 -0.003 0.000 0.299 132 V C -0.276 175.957 176.094 0.231 0.000 1.035 132 V CA -0.961 61.420 62.300 0.134 0.000 0.889 132 V CB 1.804 33.736 31.823 0.182 0.000 0.988 132 V HN 0.451 nan 8.190 nan 0.000 0.440 133 Y N 3.656 124.058 120.300 0.170 0.000 2.524 133 Y HA 0.689 5.237 4.550 -0.003 0.000 0.347 133 Y C -0.439 175.636 175.900 0.292 0.000 1.005 133 Y CA -0.785 57.418 58.100 0.172 0.000 1.025 133 Y CB 1.980 40.494 38.460 0.090 0.000 1.275 133 Y HN 0.821 nan 8.280 nan 0.000 0.460 134 E N 2.406 122.208 120.200 -0.663 0.000 2.343 134 E HA 0.564 4.912 4.350 -0.003 0.000 0.270 134 E C -1.131 175.073 176.600 -0.660 0.000 0.895 134 E CA -1.034 55.109 56.400 -0.428 0.000 0.767 134 E CB 2.150 31.700 29.700 -0.250 0.000 1.248 134 E HN 0.652 nan 8.360 nan 0.000 0.440 135 T N 0.079 114.508 114.554 -0.208 0.000 2.771 135 T HA 0.375 4.723 4.350 -0.003 0.000 0.290 135 T C 0.532 175.008 174.700 -0.372 0.000 1.005 135 T CA -0.633 61.398 62.100 -0.115 0.000 0.944 135 T CB 1.004 70.026 68.868 0.256 0.000 1.147 135 T HN 0.417 nan 8.240 nan 0.000 0.534 136 S N -0.461 114.977 115.700 -0.437 0.000 2.661 136 S HA 0.461 4.930 4.470 -0.003 0.000 0.265 136 S C -0.330 173.906 174.600 -0.607 0.000 1.225 136 S CA -0.654 57.216 58.200 -0.550 0.000 0.986 136 S CB -0.177 62.769 63.200 -0.423 0.000 1.008 136 S HN 0.532 nan 8.310 nan 0.000 0.565 137 F N 1.274 121.022 119.950 -0.337 0.000 2.472 137 F HA 0.333 4.858 4.527 -0.003 0.000 0.364 137 F C 0.011 175.721 175.800 -0.150 0.000 1.090 137 F CA -0.243 57.642 58.000 -0.192 0.000 1.188 137 F CB -0.209 38.597 39.000 -0.323 0.000 1.105 137 F HN 0.285 nan 8.300 nan 0.000 0.536 138 F N 2.630 122.628 119.950 0.079 0.000 2.384 138 F HA 0.422 4.947 4.527 -0.003 0.000 0.338 138 F C 0.323 176.119 175.800 -0.006 0.000 1.103 138 F CA -1.094 56.836 58.000 -0.118 0.000 1.157 138 F CB 0.873 39.445 39.000 -0.714 0.000 1.167 138 F HN 0.263 nan 8.300 nan 0.000 0.529 139 V N 1.158 121.181 119.914 0.181 0.000 2.775 139 V HA 0.395 4.513 4.120 -0.003 0.000 0.299 139 V C -0.326 175.783 176.094 0.024 0.000 1.062 139 V CA -0.729 61.559 62.300 -0.021 0.000 1.063 139 V CB 0.735 32.559 31.823 0.001 0.000 0.994 139 V HN 0.686 nan 8.190 nan 0.000 0.483 140 N N 2.888 121.538 118.700 -0.084 0.000 2.404 140 N HA 0.586 5.325 4.740 -0.003 0.000 0.297 140 N C 1.271 176.677 175.510 -0.173 0.000 1.163 140 N CA -0.060 52.969 53.050 -0.034 0.000 0.864 140 N CB 1.766 40.239 38.487 -0.022 0.000 1.247 140 N HN 0.803 nan 8.380 nan 0.000 0.510 141 R N 0.539 120.932 120.500 -0.178 0.000 2.170 141 R HA -0.158 4.180 4.340 -0.003 0.000 0.242 141 R C 0.803 176.695 176.300 -0.680 0.000 1.145 141 R CA 2.214 58.126 56.100 -0.313 0.000 0.984 141 R CB -1.231 28.947 30.300 -0.203 0.000 0.869 141 R HN 0.804 nan 8.270 nan 0.000 0.455 142 D N -3.248 116.814 120.400 -0.564 0.000 2.340 142 D HA 0.004 4.643 4.640 -0.003 0.000 0.217 142 D C -0.308 175.615 176.300 -0.628 0.000 1.081 142 D CA -0.112 53.512 54.000 -0.626 0.000 0.842 142 D CB -0.266 40.351 40.800 -0.304 0.000 0.934 142 D HN 0.581 nan 8.370 nan 0.000 0.511 143 Y N -0.623 119.542 120.300 -0.225 0.000 4.841 143 Y HA -0.303 4.245 4.550 -0.003 0.000 0.242 143 Y C 1.034 176.680 175.900 -0.425 0.000 1.002 143 Y CA 0.218 58.120 58.100 -0.331 0.000 2.011 143 Y CB -2.881 35.431 38.460 -0.247 0.000 1.554 143 Y HN 0.249 nan 8.280 nan 0.000 0.618 144 S N -0.686 114.872 115.700 -0.236 0.000 2.598 144 S HA 0.806 5.274 4.470 -0.003 0.000 0.267 144 S C -0.221 174.210 174.600 -0.282 0.000 1.189 144 S CA -0.470 57.705 58.200 -0.043 0.000 1.010 144 S CB 1.347 64.582 63.200 0.058 0.000 1.084 144 S HN 0.139 nan 8.310 nan 0.000 0.541 145 F N -0.047 120.016 119.950 0.188 0.000 2.620 145 F HA 0.532 5.058 4.527 -0.003 0.000 0.320 145 F C 0.433 176.370 175.800 0.228 0.000 1.069 145 F CA -0.769 57.350 58.000 0.200 0.000 0.953 145 F CB 1.853 40.980 39.000 0.212 0.000 1.322 145 F HN 0.791 nan 8.300 nan 0.000 0.479 146 H N 0.255 119.564 119.070 0.399 0.000 2.797 146 H HA 0.717 5.271 4.556 -0.003 0.000 0.372 146 H C -1.746 173.759 175.328 0.294 0.000 1.168 146 H CA -1.059 55.098 56.048 0.181 0.000 1.163 146 H CB 2.713 32.487 29.762 0.020 0.000 1.778 146 H HN 0.667 nan 8.280 nan 0.000 0.551 147 K N 1.913 122.419 120.400 0.177 0.000 2.546 147 K HA 0.458 4.776 4.320 -0.003 0.000 0.264 147 K C -2.061 174.564 176.600 0.042 0.000 0.937 147 K CA -0.706 55.619 56.287 0.063 0.000 0.833 147 K CB 2.285 34.601 32.500 -0.308 0.000 1.378 147 K HN 0.457 nan 8.250 nan 0.000 0.432 148 L N 1.264 122.548 121.223 0.101 0.000 2.362 148 L HA 0.560 4.898 4.340 -0.003 0.000 0.271 148 L C -0.302 176.459 176.870 -0.181 0.000 1.002 148 L CA -0.518 54.304 54.840 -0.030 0.000 0.818 148 L CB 1.903 43.978 42.059 0.028 0.000 1.298 148 L HN 0.622 nan 8.230 nan 0.000 0.420 149 S N 0.706 116.226 115.700 -0.300 0.000 2.600 149 S HA 0.836 5.304 4.470 -0.003 0.000 0.300 149 S C -1.660 172.864 174.600 -0.127 0.000 1.087 149 S CA -0.355 57.775 58.200 -0.116 0.000 0.965 149 S CB 0.897 64.082 63.200 -0.024 0.000 1.089 149 S HN 0.375 nan 8.310 nan 0.000 0.496 150 Y N 1.403 121.940 120.300 0.395 0.000 2.470 150 Y HA 0.660 5.209 4.550 -0.003 0.000 0.341 150 Y C -0.873 174.928 175.900 -0.165 0.000 1.021 150 Y CA -0.913 57.270 58.100 0.138 0.000 1.025 150 Y CB 1.890 40.437 38.460 0.145 0.000 1.266 150 Y HN 0.556 nan 8.280 nan 0.000 0.448 151 L N 3.844 124.769 121.223 -0.496 0.000 2.404 151 L HA 0.607 4.945 4.340 -0.003 0.000 0.272 151 L C -0.226 176.420 176.870 -0.373 0.000 0.980 151 L CA -0.434 53.951 54.840 -0.758 0.000 0.836 151 L CB 1.547 42.542 42.059 -1.774 0.000 1.238 151 L HN 0.709 nan 8.230 nan 0.000 0.408 152 T N 1.928 116.386 114.554 -0.160 0.000 2.907 152 T HA 0.649 4.998 4.350 -0.003 0.000 0.298 152 T C -0.279 174.437 174.700 0.028 0.000 1.017 152 T CA -0.220 61.843 62.100 -0.061 0.000 1.118 152 T CB 0.579 69.407 68.868 -0.067 0.000 0.948 152 T HN 0.597 nan 8.240 nan 0.000 0.531 153 F N 0.608 120.430 119.950 -0.214 0.000 2.668 153 F HA 0.697 5.222 4.527 -0.003 0.000 0.309 153 F C -1.842 173.911 175.800 -0.079 0.000 1.117 153 F CA -2.157 55.751 58.000 -0.154 0.000 0.951 153 F CB 0.996 39.822 39.000 -0.290 0.000 1.323 153 F HN 0.364 nan 8.300 nan 0.000 0.451 154 I N 3.343 123.858 120.570 -0.093 0.000 2.312 154 I HA 0.381 4.550 4.170 -0.003 0.000 0.290 154 I C -2.326 173.792 176.117 0.002 0.000 1.008 154 I CA -2.688 58.527 61.300 -0.142 0.000 1.226 154 I CB 0.664 38.656 38.000 -0.015 0.000 1.371 154 I HN 0.427 nan 8.210 nan 0.000 0.468 155 P HA 0.181 nan 4.420 nan 0.000 0.269 155 P C -0.320 177.091 177.300 0.185 0.000 1.209 155 P CA 0.071 63.280 63.100 0.182 0.000 0.776 155 P CB 0.810 32.566 31.700 0.093 0.000 0.876 156 S N -0.016 115.833 115.700 0.248 0.000 2.565 156 S HA 0.484 4.953 4.470 -0.003 0.000 0.274 156 S C 0.357 175.047 174.600 0.150 0.000 1.144 156 S CA 0.083 58.383 58.200 0.167 0.000 0.849 156 S CB 0.393 63.688 63.200 0.159 0.000 1.103 156 S HN 0.335 nan 8.310 nan 0.000 0.455 157 D N 1.168 121.623 120.400 0.092 0.000 2.349 157 D HA 0.111 4.749 4.640 -0.003 0.000 0.215 157 D C 0.787 177.118 176.300 0.051 0.000 1.016 157 D CA 0.626 54.664 54.000 0.064 0.000 0.870 157 D CB -0.277 40.548 40.800 0.042 0.000 0.917 157 D HN 0.593 nan 8.370 nan 0.000 0.524 158 D N 0.518 120.953 120.400 0.057 0.000 2.323 158 D HA 0.049 4.687 4.640 -0.003 0.000 0.209 158 D C -0.197 176.116 176.300 0.021 0.000 0.973 158 D CA 0.435 54.457 54.000 0.037 0.000 0.874 158 D CB 0.204 41.025 40.800 0.036 0.000 0.930 158 D HN 0.368 nan 8.370 nan 0.000 0.521 159 D N 0.356 120.782 120.400 0.042 0.000 2.163 159 D HA 0.407 5.045 4.640 -0.003 0.000 0.248 159 D C 0.507 176.766 176.300 -0.069 0.000 1.035 159 D CA -0.487 53.487 54.000 -0.044 0.000 0.872 159 D CB 2.217 43.014 40.800 -0.004 0.000 1.183 159 D HN 0.094 nan 8.370 nan 0.000 0.445 160 I N -1.822 118.605 120.570 -0.238 0.000 2.934 160 I HA 0.631 4.799 4.170 -0.003 0.000 0.306 160 I C -1.500 174.374 176.117 -0.406 0.000 1.110 160 I CA -0.892 60.311 61.300 -0.162 0.000 1.019 160 I CB 1.996 40.015 38.000 0.032 0.000 1.227 160 I HN 0.137 nan 8.210 nan 0.000 0.434 161 Y N 0.916 121.193 120.300 -0.038 0.000 2.545 161 Y HA 0.605 5.153 4.550 -0.003 0.000 0.348 161 Y C -0.885 175.024 175.900 0.015 0.000 1.002 161 Y CA -0.681 57.454 58.100 0.057 0.000 1.039 161 Y CB 2.080 40.617 38.460 0.128 0.000 1.271 161 Y HN 0.504 nan 8.280 nan 0.000 0.467 162 D N 0.676 121.263 120.400 0.312 0.000 2.819 162 D HA 0.239 4.877 4.640 -0.003 0.000 0.232 162 D C -1.479 174.888 176.300 0.112 0.000 1.160 162 D CA -0.347 53.781 54.000 0.213 0.000 0.858 162 D CB 2.764 43.673 40.800 0.181 0.000 1.610 162 D HN 0.544 nan 8.370 nan 0.000 0.481 163 c N 2.578 121.089 118.600 -0.149 0.000 2.285 163 c HA 0.402 4.971 4.570 -0.003 0.000 0.335 163 c C 0.143 174.055 174.090 -0.296 0.000 1.267 163 c CA -0.477 55.511 56.329 -0.568 0.000 1.762 163 c CB -0.570 41.469 42.510 -0.785 0.000 2.365 163 c HN 0.503 nan 8.230 nan 0.000 0.527 164 K N 5.071 125.309 120.400 -0.271 0.000 2.213 164 K HA 0.674 4.992 4.320 -0.003 0.000 0.270 164 K C -1.278 175.213 176.600 -0.181 0.000 1.002 164 K CA -0.443 55.749 56.287 -0.157 0.000 0.868 164 K CB 1.137 33.585 32.500 -0.087 0.000 1.093 164 K HN 0.631 nan 8.250 nan 0.000 0.454 165 V N 4.509 124.345 119.914 -0.130 0.000 2.409 165 V HA 0.276 4.395 4.120 -0.003 0.000 0.291 165 V C -0.782 175.277 176.094 -0.058 0.000 1.020 165 V CA -0.808 61.424 62.300 -0.113 0.000 0.848 165 V CB 1.413 33.169 31.823 -0.112 0.000 0.990 165 V HN 0.830 nan 8.190 nan 0.000 0.430 166 E N 4.165 124.332 120.200 -0.055 0.000 2.171 166 E HA 0.602 4.950 4.350 -0.003 0.000 0.271 166 E C -0.962 175.624 176.600 -0.023 0.000 0.916 166 E CA -0.615 55.766 56.400 -0.032 0.000 0.774 166 E CB 2.161 31.831 29.700 -0.050 0.000 1.128 166 E HN 0.698 nan 8.360 nan 0.000 0.403 167 H N 2.286 121.284 119.070 -0.120 0.000 3.046 167 H HA 0.037 4.591 4.556 -0.003 0.000 0.363 167 H C -0.124 175.182 175.328 -0.038 0.000 1.203 167 H CA -0.671 55.264 56.048 -0.187 0.000 1.169 167 H CB 0.887 30.572 29.762 -0.129 0.000 1.851 167 H HN 0.659 nan 8.280 nan 0.000 0.546 168 W N 2.302 123.372 121.300 -0.383 0.000 2.325 168 W HA -0.096 4.562 4.660 -0.003 0.000 0.299 168 W C 1.930 178.474 176.519 0.042 0.000 1.215 168 W CA 1.529 58.768 57.345 -0.176 0.000 1.244 168 W CB -1.304 27.994 29.460 -0.269 0.000 1.140 168 W HN 0.757 nan 8.180 nan 0.000 0.523 169 G N -0.061 109.055 108.800 0.527 0.000 2.882 169 G HA2 0.184 4.143 3.960 -0.003 0.000 0.206 169 G HA3 0.184 4.143 3.960 -0.003 0.000 0.206 169 G C 0.306 175.339 174.900 0.222 0.000 1.155 169 G CA -0.146 45.179 45.100 0.375 0.000 0.800 169 G HN 0.015 nan 8.290 nan 0.000 0.524 170 L N -0.527 120.817 121.223 0.202 0.000 2.322 170 L HA 0.535 4.873 4.340 -0.003 0.000 0.281 170 L C 1.448 178.374 176.870 0.092 0.000 1.014 170 L CA -0.536 54.374 54.840 0.117 0.000 0.815 170 L CB 1.868 43.983 42.059 0.094 0.000 1.247 170 L HN 0.247 nan 8.230 nan 0.000 0.421 171 E N 3.100 123.340 120.200 0.066 0.000 2.152 171 E HA -0.088 4.260 4.350 -0.003 0.000 0.192 171 E C 0.496 177.120 176.600 0.041 0.000 0.983 171 E CA 1.266 57.696 56.400 0.050 0.000 0.818 171 E CB -0.067 29.656 29.700 0.039 0.000 0.758 171 E HN 0.774 nan 8.360 nan 0.000 0.467 172 E N -0.813 119.409 120.200 0.037 0.000 2.383 172 E HA 0.518 4.866 4.350 -0.003 0.000 0.275 172 E C -2.944 173.671 176.600 0.025 0.000 0.918 172 E CA -2.568 53.849 56.400 0.028 0.000 0.764 172 E CB 1.942 31.654 29.700 0.020 0.000 1.252 172 E HN -0.101 nan 8.360 nan 0.000 0.449 173 P HA -0.031 nan 4.420 nan 0.000 0.264 173 P C -0.428 176.872 177.300 0.001 0.000 1.183 173 P CA -0.209 62.894 63.100 0.005 0.000 0.763 173 P CB 0.453 32.151 31.700 -0.004 0.000 0.807 174 V N 5.157 125.066 119.914 -0.009 0.000 2.529 174 V HA -0.009 4.110 4.120 -0.003 0.000 0.292 174 V C 0.626 176.709 176.094 -0.018 0.000 1.028 174 V CA 0.444 62.737 62.300 -0.013 0.000 1.074 174 V CB -0.245 31.562 31.823 -0.027 0.000 0.958 174 V HN 0.334 nan 8.190 nan 0.000 0.481 175 L N 6.553 127.779 121.223 0.005 0.000 2.295 175 L HA 0.476 4.814 4.340 -0.003 0.000 0.281 175 L C 0.074 176.978 176.870 0.056 0.000 1.018 175 L CA -0.562 54.291 54.840 0.021 0.000 0.841 175 L CB 1.171 43.258 42.059 0.047 0.000 1.218 175 L HN 0.427 nan 8.230 nan 0.000 0.424 176 K N 2.361 122.784 120.400 0.039 0.000 2.253 176 K HA 0.287 4.605 4.320 -0.003 0.000 0.277 176 K C -0.667 176.032 176.600 0.166 0.000 1.053 176 K CA -0.567 55.773 56.287 0.088 0.000 0.892 176 K CB 1.027 33.553 32.500 0.043 0.000 1.102 176 K HN 0.379 nan 8.250 nan 0.000 0.469 177 H N 1.322 120.466 119.070 0.124 0.000 2.481 177 H HA 0.395 4.949 4.556 -0.003 0.000 0.339 177 H C -1.246 174.251 175.328 0.282 0.000 1.131 177 H CA -0.084 56.065 56.048 0.169 0.000 1.301 177 H CB 0.754 30.575 29.762 0.098 0.000 1.476 177 H HN 0.622 nan 8.280 nan 0.000 0.529 178 W N 3.675 124.693 121.300 -0.470 0.000 3.256 178 W HA 0.413 5.071 4.660 -0.003 0.000 0.324 178 W C -1.685 174.690 176.519 -0.240 0.000 1.196 178 W CA -0.409 56.814 57.345 -0.203 0.000 1.206 178 W CB 1.542 30.971 29.460 -0.051 0.000 1.385 178 W HN 0.661 nan 8.180 nan 0.000 0.522 179 E N 4.860 124.504 120.200 -0.926 0.000 2.390 179 E HA 0.362 4.710 4.350 -0.003 0.000 0.277 179 E C -2.453 173.336 176.600 -1.351 0.000 0.939 179 E CA -1.995 53.919 56.400 -0.809 0.000 0.769 179 E CB 2.746 32.259 29.700 -0.313 0.000 1.251 179 E HN 0.112 nan 8.360 nan 0.000 0.450 180 P HA 0.140 nan 4.420 nan 0.000 0.275 180 P C -0.419 176.734 177.300 -0.245 0.000 1.227 180 P CA 0.058 62.893 63.100 -0.442 0.000 0.781 180 P CB 0.630 32.306 31.700 -0.040 0.000 0.906 181 E N 0.000 120.106 120.200 -0.156 0.000 2.725 181 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 181 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 181 E CB 0.000 nan 29.700 nan 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440