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 1fzw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKRKGIILAG GSGTRLHPAT LAISKQLLPV YDKPMIYYPL STLMLAGIRE DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SNWGLDLQYA VQPSPDGLAQ AFLIGESFIG DATA SEQUENCE NDLSALVLGD NLYYGHDFHE LLGSASQRQT GASVFAYHVL DPERYGVVEF DATA SEQUENCE DQGGKAISLE EKPLEPKSNY AVTGLYFYDQ QVVDIARDLK PSPRGELEIT DATA SEQUENCE DVNRAYLERG QLSVEIMGRG YAWLDTGTHD SLLEAGQFIA TLENRQGLKV DATA SEQUENCE ACPEEIAYRQ KWIDAAQLEK LAAPLAKNGY GQYLKRLLTE TVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.603 123.001 120.400 -0.004 0.000 2.368 2 K HA 0.297 4.618 4.320 0.001 0.000 0.282 2 K C -0.812 175.788 176.600 0.000 0.000 1.035 2 K CA 0.046 56.327 56.287 -0.011 0.000 0.973 2 K CB 0.882 33.359 32.500 -0.038 0.000 0.957 2 K HN 0.676 nan 8.250 nan 0.000 0.474 3 R N 3.985 124.496 120.500 0.018 0.000 2.387 3 R HA 0.224 4.564 4.340 0.001 0.000 0.314 3 R C -0.781 175.535 176.300 0.027 0.000 0.958 3 R CA -0.669 55.457 56.100 0.043 0.000 0.846 3 R CB 1.016 31.370 30.300 0.090 0.000 1.147 3 R HN 0.584 nan 8.270 nan 0.000 0.447 4 K N 1.936 122.350 120.400 0.024 0.000 2.098 4 K HA 0.411 4.731 4.320 0.001 0.000 0.258 4 K C -0.076 176.624 176.600 0.167 0.000 0.973 4 K CA -0.801 55.518 56.287 0.053 0.000 0.898 4 K CB 1.987 34.409 32.500 -0.129 0.000 1.057 4 K HN 0.714 nan 8.250 nan 0.000 0.447 5 G N 1.569 110.501 108.800 0.219 0.000 2.432 5 G HA2 0.675 4.636 3.960 0.001 0.000 0.331 5 G HA3 0.675 4.636 3.960 0.001 0.000 0.331 5 G C -0.722 174.222 174.900 0.074 0.000 1.170 5 G CA -0.711 44.462 45.100 0.121 0.000 0.943 5 G HN 0.462 nan 8.290 nan 0.000 0.483 6 I N 0.928 121.477 120.570 -0.034 0.000 2.533 6 I HA 0.383 4.553 4.170 0.001 0.000 0.290 6 I C -0.661 175.380 176.117 -0.126 0.000 1.056 6 I CA -0.683 60.518 61.300 -0.165 0.000 1.057 6 I CB 2.458 40.328 38.000 -0.217 0.000 1.240 6 I HN 0.195 nan 8.210 nan 0.000 0.423 7 I N 6.089 126.564 120.570 -0.158 0.000 2.377 7 I HA 0.291 4.461 4.170 0.001 0.000 0.293 7 I C -0.721 175.316 176.117 -0.133 0.000 0.987 7 I CA -0.799 60.442 61.300 -0.099 0.000 1.185 7 I CB 1.944 39.896 38.000 -0.080 0.000 1.341 7 I HN 0.311 nan 8.210 nan 0.000 0.455 8 L N 7.163 128.344 121.223 -0.070 0.000 2.259 8 L HA 0.574 4.915 4.340 0.001 0.000 0.288 8 L C 0.265 177.101 176.870 -0.057 0.000 1.051 8 L CA 0.184 54.978 54.840 -0.076 0.000 0.824 8 L CB 0.828 42.864 42.059 -0.037 0.000 1.206 8 L HN 0.708 nan 8.230 nan 0.000 0.429 9 A N 4.121 126.868 122.820 -0.123 0.000 3.105 9 A HA 0.756 5.076 4.320 0.001 0.000 0.297 9 A C 0.372 177.927 177.584 -0.048 0.000 0.977 9 A CA 0.144 52.115 52.037 -0.109 0.000 1.020 9 A CB -0.327 18.486 19.000 -0.311 0.000 1.098 9 A HN 0.771 nan 8.150 nan 0.000 0.497 10 G N -0.741 108.055 108.800 -0.008 0.000 3.135 10 G HA2 0.810 4.770 3.960 0.001 0.000 0.159 10 G HA3 0.810 4.770 3.960 0.001 0.000 0.159 10 G C 0.463 175.388 174.900 0.041 0.000 1.244 10 G CA -0.306 44.809 45.100 0.026 0.000 0.965 10 G HN 1.797 nan 8.290 nan 0.000 0.599 11 G N -1.391 107.429 108.800 0.033 0.000 2.549 11 G HA2 0.328 4.288 3.960 0.001 0.000 0.404 11 G HA3 0.328 4.288 3.960 0.001 0.000 0.404 11 G C 0.277 175.185 174.900 0.014 0.000 1.292 11 G CA 0.558 45.671 45.100 0.022 0.000 0.935 11 G HN 1.983 nan 8.290 nan 0.000 0.512 12 S N -0.273 115.425 115.700 -0.003 0.000 2.573 12 S HA 0.549 5.020 4.470 0.001 0.000 0.277 12 S C 1.514 176.071 174.600 -0.072 0.000 1.346 12 S CA 1.097 59.282 58.200 -0.026 0.000 1.034 12 S CB 1.175 64.359 63.200 -0.026 0.000 0.879 12 S HN 2.297 nan 8.310 nan 0.000 0.528 13 G N 1.215 109.926 108.800 -0.148 0.000 2.692 13 G HA2 0.049 4.010 3.960 0.001 0.000 0.201 13 G HA3 0.049 4.010 3.960 0.001 0.000 0.201 13 G C 1.152 175.816 174.900 -0.393 0.000 1.063 13 G CA 0.471 45.363 45.100 -0.347 0.000 0.790 13 G HN 0.716 nan 8.290 nan 0.000 0.599 14 T N 0.735 115.190 114.554 -0.164 0.000 2.736 14 T HA -0.276 4.074 4.350 0.001 0.000 0.265 14 T C 2.250 176.954 174.700 0.006 0.000 1.031 14 T CA 2.088 64.208 62.100 0.033 0.000 1.155 14 T CB -0.165 68.737 68.868 0.057 0.000 0.849 14 T HN 0.391 nan 8.240 nan 0.000 0.471 15 R N 0.263 120.726 120.500 -0.062 0.000 2.126 15 R HA -0.037 4.304 4.340 0.001 0.000 0.224 15 R C 2.261 178.512 176.300 -0.081 0.000 1.128 15 R CA 1.722 57.775 56.100 -0.078 0.000 0.895 15 R CB -0.654 29.574 30.300 -0.120 0.000 0.817 15 R HN 0.380 nan 8.270 nan 0.000 0.435 16 L N 0.736 121.875 121.223 -0.141 0.000 2.642 16 L HA -0.078 4.262 4.340 0.001 0.000 0.236 16 L C 0.613 177.572 176.870 0.148 0.000 1.169 16 L CA 0.232 55.034 54.840 -0.063 0.000 0.851 16 L CB -0.633 41.383 42.059 -0.071 0.000 0.968 16 L HN 0.356 nan 8.230 nan 0.000 0.453 17 H N -0.310 118.817 119.070 0.095 0.000 2.671 17 H HA 0.045 4.602 4.556 0.000 0.000 0.372 17 H C -1.185 174.209 175.328 0.110 0.000 1.227 17 H CA -1.563 54.537 56.048 0.087 0.000 1.426 17 H CB 0.587 30.377 29.762 0.048 0.000 1.480 17 H HN -0.115 nan 8.280 nan 0.000 0.611 18 P HA -0.009 nan 4.420 nan 0.000 0.241 18 P C 1.012 178.435 177.300 0.205 0.000 1.191 18 P CA 0.725 63.926 63.100 0.169 0.000 0.771 18 P CB 0.032 31.754 31.700 0.037 0.000 0.929 19 A N 0.792 123.710 122.820 0.164 0.000 1.985 19 A HA -0.230 4.090 4.320 0.001 0.000 0.223 19 A C 1.848 179.511 177.584 0.131 0.000 1.189 19 A CA 2.611 54.708 52.037 0.099 0.000 0.658 19 A CB -1.907 17.136 19.000 0.072 0.000 0.820 19 A HN 0.396 nan 8.150 nan 0.000 0.464 20 T N -2.830 111.844 114.554 0.199 0.000 3.264 20 T HA 0.533 4.884 4.350 0.001 0.000 0.257 20 T C 1.080 175.953 174.700 0.288 0.000 0.976 20 T CA -0.125 62.064 62.100 0.149 0.000 0.908 20 T CB 0.026 68.881 68.868 -0.023 0.000 1.082 20 T HN 0.284 nan 8.240 nan 0.000 0.567 21 L N 0.024 121.432 121.223 0.309 0.000 2.156 21 L HA 0.111 4.451 4.340 0.001 0.000 0.208 21 L C 2.813 179.749 176.870 0.110 0.000 1.095 21 L CA 1.439 56.391 54.840 0.187 0.000 0.770 21 L CB -0.347 41.691 42.059 -0.035 0.000 0.914 21 L HN 0.538 nan 8.230 nan 0.000 0.439 22 A N -0.716 122.147 122.820 0.071 0.000 2.014 22 A HA 0.267 4.587 4.320 0.001 0.000 0.210 22 A C 0.968 178.563 177.584 0.019 0.000 1.188 22 A CA 0.254 52.309 52.037 0.031 0.000 0.731 22 A CB 0.243 19.250 19.000 0.012 0.000 0.858 22 A HN 0.266 nan 8.150 nan 0.000 0.464 23 I N 0.348 120.935 120.570 0.028 0.000 2.478 23 I HA 0.273 4.444 4.170 0.001 0.000 0.287 23 I C 0.100 176.230 176.117 0.022 0.000 1.042 23 I CA -0.649 60.653 61.300 0.002 0.000 1.067 23 I CB 2.122 40.116 38.000 -0.009 0.000 1.233 23 I HN 0.120 nan 8.210 nan 0.000 0.431 24 S N 5.394 121.102 115.700 0.013 0.000 2.585 24 S HA 0.122 4.592 4.470 0.001 0.000 0.273 24 S C 1.308 175.941 174.600 0.055 0.000 1.339 24 S CA -0.255 57.969 58.200 0.039 0.000 1.028 24 S CB 1.191 64.433 63.200 0.069 0.000 0.906 24 S HN 0.854 nan 8.310 nan 0.000 0.528 25 K N 2.103 122.541 120.400 0.063 0.000 2.074 25 K HA -0.227 4.093 4.320 0.001 0.000 0.209 25 K C 1.498 178.165 176.600 0.112 0.000 1.048 25 K CA 2.076 58.403 56.287 0.066 0.000 0.926 25 K CB -0.349 32.175 32.500 0.040 0.000 0.713 25 K HN 0.733 nan 8.250 nan 0.000 0.444 26 Q N 0.397 120.319 119.800 0.203 0.000 2.472 26 Q HA 0.106 4.446 4.340 0.001 0.000 0.208 26 Q C 1.467 177.652 176.000 0.308 0.000 0.958 26 Q CA 0.581 56.565 55.803 0.302 0.000 0.932 26 Q CB 0.239 29.195 28.738 0.364 0.000 1.007 26 Q HN 0.357 nan 8.270 nan 0.000 0.508 27 L N -0.577 120.721 121.223 0.125 0.000 2.585 27 L HA 0.204 4.544 4.340 0.001 0.000 0.226 27 L C 0.143 177.004 176.870 -0.015 0.000 1.113 27 L CA -0.190 54.624 54.840 -0.043 0.000 0.876 27 L CB 0.195 42.106 42.059 -0.246 0.000 1.072 27 L HN 0.164 nan 8.230 nan 0.000 0.468 28 L N 1.692 122.931 121.223 0.027 0.000 2.426 28 L HA 0.190 4.530 4.340 0.001 0.000 0.271 28 L C -2.079 174.809 176.870 0.030 0.000 1.169 28 L CA -1.744 53.107 54.840 0.019 0.000 0.836 28 L CB 0.259 42.339 42.059 0.034 0.000 1.112 28 L HN -0.192 nan 8.230 nan 0.000 0.465 29 P HA 0.126 nan 4.420 nan 0.000 0.278 29 P C -0.828 176.514 177.300 0.069 0.000 1.238 29 P CA -0.329 62.788 63.100 0.029 0.000 0.794 29 P CB 1.122 32.812 31.700 -0.017 0.000 0.955 30 V N 5.448 125.442 119.914 0.133 0.000 2.304 30 V HA 0.123 4.244 4.120 0.001 0.000 0.269 30 V C 0.688 176.926 176.094 0.241 0.000 1.036 30 V CA 0.152 62.514 62.300 0.105 0.000 0.840 30 V CB -0.965 30.808 31.823 -0.083 0.000 1.036 30 V HN 0.672 nan 8.190 nan 0.000 0.466 31 Y N 4.611 124.940 120.300 0.048 0.000 2.763 31 Y HA -0.433 4.117 4.550 0.000 0.000 0.475 31 Y C 1.353 177.288 175.900 0.057 0.000 1.111 31 Y CA 2.536 60.668 58.100 0.053 0.000 2.854 31 Y CB -0.879 37.619 38.460 0.062 0.000 1.106 31 Y HN 0.757 nan 8.280 nan 0.000 0.605 32 D N 0.939 121.250 120.400 -0.150 0.000 2.540 32 D HA 0.228 4.868 4.640 0.001 0.000 0.229 32 D C -0.133 176.099 176.300 -0.114 0.000 1.250 32 D CA 0.485 54.305 54.000 -0.300 0.000 0.817 32 D CB 0.132 40.669 40.800 -0.438 0.000 1.060 32 D HN 0.710 nan 8.370 nan 0.000 0.508 33 K N -0.908 119.467 120.400 -0.043 0.000 2.556 33 K HA 0.586 4.906 4.320 0.001 0.000 0.274 33 K C -3.493 173.011 176.600 -0.160 0.000 0.966 33 K CA -1.850 54.312 56.287 -0.207 0.000 0.865 33 K CB 1.904 34.297 32.500 -0.179 0.000 1.444 33 K HN -0.354 nan 8.250 nan 0.000 0.433 34 P HA 0.023 nan 4.420 nan 0.000 0.269 34 P C 0.505 177.877 177.300 0.120 0.000 1.209 34 P CA -0.470 62.539 63.100 -0.151 0.000 0.776 34 P CB 0.487 32.056 31.700 -0.218 0.000 0.876 35 M N 4.221 123.960 119.600 0.232 0.000 2.089 35 M HA -0.189 4.291 4.480 0.001 0.000 0.257 35 M C 1.643 178.213 176.300 0.451 0.000 1.071 35 M CA 1.898 57.408 55.300 0.350 0.000 1.096 35 M CB -1.245 31.479 32.600 0.207 0.000 1.330 35 M HN 0.367 nan 8.290 nan 0.000 0.403 36 I N -0.693 120.122 120.570 0.409 0.000 2.530 36 I HA -0.314 3.856 4.170 0.001 0.000 0.257 36 I C 1.325 177.729 176.117 0.479 0.000 1.179 36 I CA 1.146 62.705 61.300 0.431 0.000 1.440 36 I CB -0.204 38.092 38.000 0.494 0.000 1.087 36 I HN 0.315 nan 8.210 nan 0.000 0.440 37 Y N -0.173 120.265 120.300 0.230 0.000 2.421 37 Y HA -0.217 4.333 4.550 0.000 0.000 0.292 37 Y C 1.996 177.922 175.900 0.043 0.000 1.136 37 Y CA 1.000 59.161 58.100 0.101 0.000 1.255 37 Y CB -0.955 37.474 38.460 -0.050 0.000 0.991 37 Y HN 0.261 nan 8.280 nan 0.000 0.552 38 Y N 0.178 120.672 120.300 0.325 0.000 2.130 38 Y HA -0.104 4.446 4.550 0.000 0.000 0.287 38 Y C 0.039 176.091 175.900 0.254 0.000 1.124 38 Y CA 1.210 59.466 58.100 0.259 0.000 1.118 38 Y CB -1.988 36.599 38.460 0.212 0.000 0.994 38 Y HN 0.013 nan 8.280 nan 0.000 0.497 39 P HA -0.180 nan 4.420 nan 0.000 0.217 39 P C 1.817 179.251 177.300 0.224 0.000 1.150 39 P CA 1.261 64.544 63.100 0.306 0.000 0.832 39 P CB 0.000 31.857 31.700 0.261 0.000 0.787 40 L N 1.401 122.751 121.223 0.211 0.000 1.990 40 L HA -0.202 4.139 4.340 0.001 0.000 0.213 40 L C 2.707 179.671 176.870 0.156 0.000 1.072 40 L CA 2.822 57.765 54.840 0.171 0.000 0.755 40 L CB -1.636 40.534 42.059 0.186 0.000 0.889 40 L HN 0.057 nan 8.230 nan 0.000 0.432 41 S N -2.443 113.346 115.700 0.149 0.000 2.370 41 S HA -0.234 4.236 4.470 0.001 0.000 0.226 41 S C 1.900 176.602 174.600 0.170 0.000 1.033 41 S CA 1.749 60.024 58.200 0.125 0.000 1.011 41 S CB -1.378 61.886 63.200 0.106 0.000 0.852 41 S HN 0.574 nan 8.310 nan 0.000 0.457 42 T N 3.249 117.941 114.554 0.230 0.000 2.684 42 T HA 0.024 4.375 4.350 0.001 0.000 0.267 42 T C 1.767 176.509 174.700 0.071 0.000 1.036 42 T CA 1.684 63.922 62.100 0.231 0.000 1.148 42 T CB -0.647 68.384 68.868 0.272 0.000 0.863 42 T HN 0.335 nan 8.240 nan 0.000 0.436 43 L N 0.264 121.537 121.223 0.083 0.000 2.042 43 L HA -0.119 4.221 4.340 0.001 0.000 0.210 43 L C 2.715 179.659 176.870 0.123 0.000 1.076 43 L CA 1.409 56.288 54.840 0.065 0.000 0.749 43 L CB -0.618 41.480 42.059 0.065 0.000 0.893 43 L HN 0.326 nan 8.230 nan 0.000 0.432 44 M N -0.694 119.012 119.600 0.177 0.000 2.159 44 M HA -0.221 4.259 4.480 0.001 0.000 0.263 44 M C 2.233 178.605 176.300 0.120 0.000 1.063 44 M CA 1.679 57.150 55.300 0.285 0.000 1.110 44 M CB -0.423 32.339 32.600 0.271 0.000 1.374 44 M HN 0.230 nan 8.290 nan 0.000 0.411 45 L N -0.150 121.073 121.223 -0.001 0.000 2.201 45 L HA -0.092 4.248 4.340 0.001 0.000 0.212 45 L C 2.564 179.172 176.870 -0.437 0.000 1.105 45 L CA 0.674 55.400 54.840 -0.190 0.000 0.775 45 L CB -0.658 41.329 42.059 -0.121 0.000 0.913 45 L HN 0.291 nan 8.230 nan 0.000 0.440 46 A N -0.474 122.218 122.820 -0.213 0.000 2.238 46 A HA 0.266 4.586 4.320 0.001 0.000 0.208 46 A C 1.687 179.275 177.584 0.007 0.000 1.177 46 A CA 0.750 52.704 52.037 -0.139 0.000 0.804 46 A CB -0.416 18.616 19.000 0.053 0.000 0.823 46 A HN 0.513 nan 8.150 nan 0.000 0.482 47 G N -0.968 107.903 108.800 0.117 0.000 2.132 47 G HA2 -0.197 3.763 3.960 0.001 0.000 0.234 47 G HA3 -0.197 3.763 3.960 0.001 0.000 0.234 47 G C -0.014 175.071 174.900 0.309 0.000 0.989 47 G CA 0.184 45.468 45.100 0.308 0.000 0.676 47 G HN 0.467 nan 8.290 nan 0.000 0.522 48 I N -0.006 120.713 120.570 0.248 0.000 2.336 48 I HA 0.417 4.588 4.170 0.001 0.000 0.292 48 I C 1.404 177.541 176.117 0.034 0.000 0.991 48 I CA -0.768 60.599 61.300 0.110 0.000 1.227 48 I CB 1.372 39.428 38.000 0.094 0.000 1.366 48 I HN 0.057 nan 8.210 nan 0.000 0.466 49 R N 3.190 123.603 120.500 -0.145 0.000 2.373 49 R HA 0.152 4.493 4.340 0.001 0.000 0.221 49 R C 0.194 176.426 176.300 -0.113 0.000 0.893 49 R CA -0.007 55.916 56.100 -0.295 0.000 1.049 49 R CB 0.644 30.576 30.300 -0.613 0.000 1.119 49 R HN 0.554 nan 8.270 nan 0.000 0.535 50 E N 1.750 121.932 120.200 -0.031 0.000 2.114 50 E HA 0.361 4.711 4.350 0.001 0.000 0.266 50 E C -1.158 175.584 176.600 0.237 0.000 0.896 50 E CA -0.277 56.161 56.400 0.064 0.000 0.750 50 E CB 0.774 30.469 29.700 -0.009 0.000 1.121 50 E HN 0.047 nan 8.360 nan 0.000 0.413 51 I N 4.631 125.320 120.570 0.198 0.000 2.533 51 I HA 0.267 4.437 4.170 0.001 0.000 0.290 51 I C -1.163 174.809 176.117 -0.241 0.000 1.056 51 I CA -1.121 60.217 61.300 0.064 0.000 1.057 51 I CB 1.858 39.858 38.000 0.000 0.000 1.240 51 I HN 0.464 nan 8.210 nan 0.000 0.423 52 L N 7.471 128.317 121.223 -0.628 0.000 2.282 52 L HA 0.529 4.869 4.340 0.001 0.000 0.288 52 L C -0.858 175.675 176.870 -0.561 0.000 1.033 52 L CA -0.290 53.988 54.840 -0.936 0.000 0.807 52 L CB 1.001 42.159 42.059 -1.502 0.000 1.209 52 L HN 0.301 nan 8.230 nan 0.000 0.423 53 I N 6.945 127.187 120.570 -0.547 0.000 2.306 53 I HA 0.308 4.478 4.170 0.001 0.000 0.288 53 I C 0.108 176.040 176.117 -0.308 0.000 1.036 53 I CA -0.509 60.537 61.300 -0.424 0.000 1.221 53 I CB 0.605 38.331 38.000 -0.457 0.000 1.385 53 I HN 0.467 nan 8.210 nan 0.000 0.472 54 I N 6.188 126.597 120.570 -0.269 0.000 2.342 54 I HA 0.331 4.502 4.170 0.001 0.000 0.291 54 I C 0.567 176.582 176.117 -0.169 0.000 1.010 54 I CA 0.035 61.224 61.300 -0.186 0.000 1.308 54 I CB 1.051 38.947 38.000 -0.172 0.000 1.400 54 I HN 0.690 nan 8.210 nan 0.000 0.488 55 S N 3.035 118.687 115.700 -0.080 0.000 2.705 55 S HA 0.548 5.018 4.470 0.001 0.000 0.280 55 S C -0.238 174.394 174.600 0.053 0.000 1.174 55 S CA -0.804 57.386 58.200 -0.016 0.000 0.823 55 S CB 1.562 64.778 63.200 0.027 0.000 1.162 55 S HN 0.623 nan 8.310 nan 0.000 0.487 56 T N -0.678 113.933 114.554 0.095 0.000 2.856 56 T HA 0.379 4.729 4.350 0.001 0.000 0.306 56 T C -1.880 172.868 174.700 0.080 0.000 1.062 56 T CA -0.911 61.234 62.100 0.076 0.000 1.083 56 T CB -0.158 68.757 68.868 0.079 0.000 0.984 56 T HN 0.416 nan 8.240 nan 0.000 0.542 57 P HA -0.172 nan 4.420 nan 0.000 0.216 57 P C 1.889 179.216 177.300 0.045 0.000 1.150 57 P CA 1.137 64.264 63.100 0.045 0.000 0.837 57 P CB -0.064 31.654 31.700 0.030 0.000 0.786 58 Q N -0.587 119.241 119.800 0.048 0.000 2.230 58 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 58 Q C 0.939 176.967 176.000 0.047 0.000 0.963 58 Q CA 1.452 57.278 55.803 0.038 0.000 0.866 58 Q CB -0.996 27.763 28.738 0.035 0.000 0.931 58 Q HN 0.241 nan 8.270 nan 0.000 0.452 59 D N 1.064 121.522 120.400 0.097 0.000 2.289 59 D HA -0.004 4.636 4.640 0.001 0.000 0.207 59 D C 1.487 177.908 176.300 0.201 0.000 0.966 59 D CA 1.035 55.116 54.000 0.136 0.000 0.868 59 D CB 0.058 41.029 40.800 0.285 0.000 0.943 59 D HN 0.253 nan 8.370 nan 0.000 0.514 60 T N 1.982 116.636 114.554 0.167 0.000 2.620 60 T HA -0.162 4.189 4.350 0.001 0.000 0.267 60 T C -0.811 173.860 174.700 -0.049 0.000 1.044 60 T CA 1.756 63.913 62.100 0.095 0.000 1.161 60 T CB -1.289 67.591 68.868 0.020 0.000 0.862 60 T HN 0.270 nan 8.240 nan 0.000 0.438 61 P HA -0.080 nan 4.420 nan 0.000 0.218 61 P C 1.377 178.612 177.300 -0.109 0.000 1.148 61 P CA 1.315 64.347 63.100 -0.114 0.000 0.822 61 P CB -0.093 31.562 31.700 -0.075 0.000 0.784 62 R N -1.155 119.290 120.500 -0.092 0.000 2.066 62 R HA -0.020 4.320 4.340 0.001 0.000 0.232 62 R C 2.506 178.693 176.300 -0.189 0.000 1.131 62 R CA 1.205 57.209 56.100 -0.159 0.000 0.955 62 R CB -0.887 29.276 30.300 -0.229 0.000 0.851 62 R HN 0.176 nan 8.270 nan 0.000 0.432 63 F N 1.237 121.187 119.950 -0.001 0.000 2.234 63 F HA -0.166 4.360 4.527 -0.000 0.000 0.299 63 F C 2.833 178.657 175.800 0.040 0.000 1.087 63 F CA 1.257 59.309 58.000 0.087 0.000 1.340 63 F CB -0.123 39.003 39.000 0.210 0.000 1.031 63 F HN 0.110 nan 8.300 nan 0.000 0.500 64 Q N 0.331 120.084 119.800 -0.077 0.000 2.123 64 Q HA -0.250 4.091 4.340 0.001 0.000 0.199 64 Q C 2.259 178.197 176.000 -0.103 0.000 0.966 64 Q CA 1.342 56.954 55.803 -0.319 0.000 0.845 64 Q CB -0.172 28.163 28.738 -0.673 0.000 0.907 64 Q HN 0.496 nan 8.270 nan 0.000 0.439 65 Q N 0.008 119.755 119.800 -0.087 0.000 2.124 65 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 65 Q C 2.083 178.068 176.000 -0.025 0.000 0.977 65 Q CA 1.267 57.034 55.803 -0.059 0.000 0.850 65 Q CB -0.004 28.694 28.738 -0.067 0.000 0.901 65 Q HN 0.369 nan 8.270 nan 0.000 0.429 66 L N -0.141 121.087 121.223 0.009 0.000 2.044 66 L HA -0.058 4.283 4.340 0.001 0.000 0.205 66 L C 1.691 178.598 176.870 0.062 0.000 1.075 66 L CA 1.664 56.542 54.840 0.063 0.000 0.747 66 L CB -0.026 42.105 42.059 0.120 0.000 0.903 66 L HN 0.276 nan 8.230 nan 0.000 0.435 67 L N -1.558 119.713 121.223 0.079 0.000 2.638 67 L HA 0.404 4.745 4.340 0.001 0.000 0.232 67 L C 1.461 178.260 176.870 -0.119 0.000 1.099 67 L CA 0.165 54.974 54.840 -0.052 0.000 0.883 67 L CB -0.658 41.484 42.059 0.139 0.000 1.136 67 L HN 0.414 nan 8.230 nan 0.000 0.492 68 G N 2.432 111.223 108.800 -0.015 0.000 2.594 68 G HA2 -0.422 3.539 3.960 0.001 0.000 0.297 68 G HA3 -0.422 3.539 3.960 0.001 0.000 0.297 68 G C 0.350 175.297 174.900 0.079 0.000 1.273 68 G CA 0.649 45.742 45.100 -0.012 0.000 0.974 68 G HN 0.539 nan 8.290 nan 0.000 0.552 69 D N 0.382 120.793 120.400 0.018 0.000 2.349 69 D HA 0.395 5.035 4.640 0.001 0.000 0.214 69 D C 1.765 178.052 176.300 -0.021 0.000 1.063 69 D CA 1.218 55.246 54.000 0.046 0.000 0.847 69 D CB -0.107 40.717 40.800 0.040 0.000 0.933 69 D HN 2.155 nan 8.370 nan 0.000 0.513 70 G N 0.435 109.175 108.800 -0.100 0.000 2.241 70 G HA2 -0.392 3.569 3.960 0.001 0.000 0.244 70 G HA3 -0.392 3.569 3.960 0.001 0.000 0.244 70 G C 1.364 176.226 174.900 -0.063 0.000 0.998 70 G CA 0.870 45.907 45.100 -0.106 0.000 0.621 70 G HN 0.666 nan 8.290 nan 0.000 0.519 71 S N 1.056 116.725 115.700 -0.052 0.000 2.383 71 S HA -0.162 4.308 4.470 0.001 0.000 0.229 71 S C 1.926 176.538 174.600 0.019 0.000 1.030 71 S CA 1.825 60.021 58.200 -0.005 0.000 1.002 71 S CB -0.412 62.785 63.200 -0.005 0.000 0.829 71 S HN 0.446 nan 8.310 nan 0.000 0.467 72 N N 0.508 119.177 118.700 -0.051 0.000 2.348 72 N HA -0.058 4.682 4.740 0.001 0.000 0.185 72 N C 0.200 175.842 175.510 0.220 0.000 1.019 72 N CA 1.043 54.097 53.050 0.006 0.000 0.880 72 N CB -0.364 38.041 38.487 -0.136 0.000 0.965 72 N HN 0.654 nan 8.380 nan 0.000 0.437 73 W N -0.397 120.957 121.300 0.090 0.000 2.818 73 W HA 0.486 5.147 4.660 0.001 0.000 0.403 73 W C 1.073 177.699 176.519 0.179 0.000 0.991 73 W CA -0.396 57.026 57.345 0.128 0.000 1.925 73 W CB -0.754 28.772 29.460 0.109 0.000 1.166 73 W HN 0.053 nan 8.180 nan 0.000 0.605 74 G N 1.071 110.060 108.800 0.315 0.000 2.153 74 G HA2 -0.296 3.664 3.960 0.001 0.000 0.252 74 G HA3 -0.296 3.664 3.960 0.001 0.000 0.252 74 G C 0.008 174.934 174.900 0.043 0.000 0.994 74 G CA 0.333 45.556 45.100 0.205 0.000 0.698 74 G HN 0.207 nan 8.290 nan 0.000 0.521 75 L N -0.650 120.623 121.223 0.083 0.000 2.304 75 L HA 0.714 5.055 4.340 0.001 0.000 0.268 75 L C -0.529 176.331 176.870 -0.017 0.000 1.010 75 L CA -1.035 53.809 54.840 0.007 0.000 0.813 75 L CB 1.728 43.861 42.059 0.124 0.000 1.315 75 L HN 0.098 nan 8.230 nan 0.000 0.445 76 D N 1.821 122.204 120.400 -0.028 0.000 2.420 76 D HA 0.378 5.019 4.640 0.001 0.000 0.255 76 D C -1.136 175.168 176.300 0.006 0.000 1.185 76 D CA -0.265 53.730 54.000 -0.008 0.000 0.904 76 D CB 0.721 41.514 40.800 -0.012 0.000 1.102 76 D HN 0.252 nan 8.370 nan 0.000 0.534 77 L N 2.670 123.876 121.223 -0.028 0.000 2.289 77 L HA 0.473 4.814 4.340 0.001 0.000 0.285 77 L C 0.632 177.393 176.870 -0.182 0.000 1.049 77 L CA -0.546 54.217 54.840 -0.128 0.000 0.804 77 L CB 1.516 43.470 42.059 -0.175 0.000 1.195 77 L HN 0.212 nan 8.230 nan 0.000 0.428 78 Q N 1.656 121.252 119.800 -0.340 0.000 2.458 78 Q HA 0.547 4.887 4.340 0.001 0.000 0.282 78 Q C -1.745 173.844 176.000 -0.685 0.000 1.106 78 Q CA -0.886 54.744 55.803 -0.289 0.000 0.814 78 Q CB 3.059 31.760 28.738 -0.062 0.000 1.425 78 Q HN 0.374 nan 8.270 nan 0.000 0.437 79 Y N -0.468 119.778 120.300 -0.091 0.000 2.468 79 Y HA 0.778 5.328 4.550 0.001 0.000 0.342 79 Y C -0.184 175.658 175.900 -0.098 0.000 1.021 79 Y CA -0.659 57.383 58.100 -0.097 0.000 1.079 79 Y CB 2.266 40.703 38.460 -0.038 0.000 1.226 79 Y HN 0.671 nan 8.280 nan 0.000 0.460 80 A N 1.216 124.052 122.820 0.028 0.000 2.609 80 A HA 0.867 5.187 4.320 0.001 0.000 0.291 80 A C -1.962 175.620 177.584 -0.003 0.000 1.096 80 A CA -0.721 51.307 52.037 -0.014 0.000 0.684 80 A CB 1.326 20.266 19.000 -0.100 0.000 1.282 80 A HN 0.462 nan 8.150 nan 0.000 0.412 81 V N 0.619 120.532 119.914 -0.002 0.000 2.769 81 V HA 0.678 4.798 4.120 0.001 0.000 0.312 81 V C -0.385 175.705 176.094 -0.007 0.000 1.061 81 V CA -0.381 61.923 62.300 0.008 0.000 0.931 81 V CB 1.841 33.678 31.823 0.023 0.000 1.010 81 V HN 0.903 nan 8.190 nan 0.000 0.433 82 Q N 4.558 124.357 119.800 -0.002 0.000 2.533 82 Q HA 0.351 4.691 4.340 0.001 0.000 0.251 82 Q C -2.245 173.762 176.000 0.011 0.000 0.966 82 Q CA -1.527 54.273 55.803 -0.004 0.000 0.714 82 Q CB 2.478 31.205 28.738 -0.018 0.000 1.284 82 Q HN 0.460 nan 8.270 nan 0.000 0.478 83 P HA -0.098 nan 4.420 nan 0.000 0.215 83 P C 0.131 177.443 177.300 0.020 0.000 1.157 83 P CA 0.831 63.943 63.100 0.020 0.000 0.868 83 P CB 0.338 32.047 31.700 0.017 0.000 0.788 84 S N -0.891 114.818 115.700 0.015 0.000 2.500 84 S HA 0.471 4.942 4.470 0.001 0.000 0.301 84 S C -2.737 171.870 174.600 0.012 0.000 1.092 84 S CA -2.158 56.051 58.200 0.015 0.000 1.030 84 S CB 0.966 64.174 63.200 0.013 0.000 1.031 84 S HN -0.165 nan 8.310 nan 0.000 0.483 85 P HA 0.271 nan 4.420 nan 0.000 0.249 85 P C -0.775 176.531 177.300 0.011 0.000 1.737 85 P CA -0.132 62.975 63.100 0.011 0.000 1.128 85 P CB -0.151 31.556 31.700 0.012 0.000 1.942 86 D N 1.447 121.852 120.400 0.009 0.000 2.388 86 D HA 0.305 4.946 4.640 0.001 0.000 0.221 86 D C 1.129 177.436 176.300 0.010 0.000 1.133 86 D CA 0.434 54.440 54.000 0.009 0.000 0.831 86 D CB 0.399 41.203 40.800 0.007 0.000 0.962 86 D HN 0.416 nan 8.370 nan 0.000 0.502 87 G N 0.152 108.959 108.800 0.013 0.000 2.528 87 G HA2 -0.144 3.816 3.960 0.001 0.000 0.681 87 G HA3 -0.144 3.816 3.960 0.001 0.000 0.681 87 G C 0.413 175.322 174.900 0.016 0.000 1.340 87 G CA -0.878 44.233 45.100 0.018 0.000 0.855 87 G HN 0.120 nan 8.290 nan 0.000 0.649 88 L N 1.109 122.347 121.223 0.025 0.000 2.141 88 L HA 0.021 4.361 4.340 0.001 0.000 0.209 88 L C 3.200 180.074 176.870 0.006 0.000 1.094 88 L CA 1.812 56.664 54.840 0.019 0.000 0.763 88 L CB -0.578 41.508 42.059 0.044 0.000 0.908 88 L HN 0.876 nan 8.230 nan 0.000 0.437 89 A N -0.359 122.481 122.820 0.033 0.000 2.024 89 A HA -0.243 4.078 4.320 0.001 0.000 0.220 89 A C 2.194 179.834 177.584 0.093 0.000 1.164 89 A CA 1.290 53.385 52.037 0.096 0.000 0.643 89 A CB -0.443 18.586 19.000 0.048 0.000 0.806 89 A HN 0.470 nan 8.150 nan 0.000 0.451 90 Q N -0.802 119.014 119.800 0.027 0.000 2.325 90 Q HA -0.225 4.115 4.340 0.001 0.000 0.211 90 Q C 2.257 178.235 176.000 -0.036 0.000 0.988 90 Q CA 1.195 57.001 55.803 0.005 0.000 0.887 90 Q CB -0.413 28.320 28.738 -0.008 0.000 0.915 90 Q HN 0.751 nan 8.270 nan 0.000 0.440 91 A N -0.185 122.563 122.820 -0.120 0.000 2.019 91 A HA -0.149 4.172 4.320 0.001 0.000 0.219 91 A C 1.545 178.912 177.584 -0.362 0.000 1.164 91 A CA 0.982 52.852 52.037 -0.279 0.000 0.644 91 A CB -0.539 18.208 19.000 -0.422 0.000 0.805 91 A HN 0.343 nan 8.150 nan 0.000 0.449 92 F N -0.454 119.462 119.950 -0.057 0.000 2.367 92 F HA 0.068 4.596 4.527 0.001 0.000 0.298 92 F C 1.989 177.770 175.800 -0.031 0.000 1.094 92 F CA 0.709 58.675 58.000 -0.057 0.000 1.409 92 F CB -0.077 38.851 39.000 -0.120 0.000 1.064 92 F HN 0.104 nan 8.300 nan 0.000 0.528 93 L N -0.576 120.703 121.223 0.092 0.000 2.127 93 L HA -0.105 4.236 4.340 0.001 0.000 0.203 93 L C 2.252 179.137 176.870 0.026 0.000 1.080 93 L CA 1.000 55.872 54.840 0.054 0.000 0.768 93 L CB -0.583 41.497 42.059 0.035 0.000 0.924 93 L HN 0.105 nan 8.230 nan 0.000 0.444 94 I N 0.354 120.920 120.570 -0.007 0.000 2.264 94 I HA -0.208 3.963 4.170 0.001 0.000 0.248 94 I C 2.238 178.344 176.117 -0.018 0.000 1.111 94 I CA 1.603 62.888 61.300 -0.025 0.000 1.382 94 I CB -0.472 37.492 38.000 -0.060 0.000 1.060 94 I HN 0.272 nan 8.210 nan 0.000 0.418 95 G N -0.642 108.146 108.800 -0.020 0.000 3.042 95 G HA2 -0.073 3.887 3.960 0.001 0.000 0.212 95 G HA3 -0.073 3.887 3.960 0.001 0.000 0.212 95 G C 1.269 176.249 174.900 0.134 0.000 1.166 95 G CA -0.040 45.081 45.100 0.034 0.000 0.767 95 G HN 0.366 nan 8.290 nan 0.000 0.546 96 E N 1.626 121.886 120.200 0.100 0.000 2.113 96 E HA -0.312 4.039 4.350 0.001 0.000 0.210 96 E C 2.657 179.314 176.600 0.096 0.000 1.040 96 E CA 2.110 58.569 56.400 0.099 0.000 0.847 96 E CB -0.144 29.596 29.700 0.067 0.000 0.755 96 E HN 0.496 nan 8.360 nan 0.000 0.459 97 S N -0.580 115.176 115.700 0.093 0.000 2.419 97 S HA -0.177 4.294 4.470 0.001 0.000 0.233 97 S C 1.870 176.532 174.600 0.103 0.000 1.016 97 S CA 1.039 59.288 58.200 0.082 0.000 0.974 97 S CB -0.495 62.747 63.200 0.071 0.000 0.786 97 S HN 0.476 nan 8.310 nan 0.000 0.492 98 F N 1.801 121.747 119.950 -0.005 0.000 2.270 98 F HA 0.346 4.873 4.527 0.001 0.000 0.295 98 F C 1.734 177.533 175.800 -0.002 0.000 1.087 98 F CA 0.478 58.470 58.000 -0.014 0.000 1.365 98 F CB -0.174 38.806 39.000 -0.033 0.000 1.056 98 F HN 0.143 nan 8.300 nan 0.000 0.506 99 I N 0.119 120.712 120.570 0.038 0.000 2.500 99 I HA 0.026 4.196 4.170 0.001 0.000 0.252 99 I C 2.093 178.151 176.117 -0.098 0.000 1.142 99 I CA 0.786 62.057 61.300 -0.048 0.000 1.451 99 I CB -1.154 36.930 38.000 0.139 0.000 1.093 99 I HN 0.406 nan 8.210 nan 0.000 0.430 100 G N 1.550 110.322 108.800 -0.047 0.000 2.622 100 G HA2 -0.465 3.495 3.960 0.001 0.000 0.307 100 G HA3 -0.465 3.495 3.960 0.001 0.000 0.307 100 G C 0.548 175.437 174.900 -0.018 0.000 1.226 100 G CA 0.880 45.956 45.100 -0.039 0.000 0.997 100 G HN 0.416 nan 8.290 nan 0.000 0.551 101 N N 1.849 120.532 118.700 -0.028 0.000 2.321 101 N HA 0.263 5.004 4.740 0.001 0.000 0.242 101 N C -0.434 175.068 175.510 -0.012 0.000 1.141 101 N CA 0.442 53.484 53.050 -0.013 0.000 0.864 101 N CB 0.112 38.589 38.487 -0.016 0.000 1.100 101 N HN 0.428 nan 8.380 nan 0.000 0.510 102 D N -0.305 120.082 120.400 -0.022 0.000 2.385 102 D HA 0.271 4.911 4.640 0.001 0.000 0.254 102 D C 0.495 176.813 176.300 0.031 0.000 1.053 102 D CA -0.464 53.527 54.000 -0.015 0.000 0.992 102 D CB 1.319 42.081 40.800 -0.063 0.000 1.145 102 D HN 0.027 nan 8.370 nan 0.000 0.523 103 L N 0.337 121.586 121.223 0.043 0.000 2.473 103 L HA 0.244 4.585 4.340 0.001 0.000 0.265 103 L C 0.904 177.840 176.870 0.111 0.000 1.243 103 L CA 0.214 55.107 54.840 0.089 0.000 0.822 103 L CB 0.172 42.280 42.059 0.082 0.000 1.101 103 L HN 0.474 nan 8.230 nan 0.000 0.507 104 S N -0.405 115.398 115.700 0.172 0.000 2.625 104 S HA 0.887 5.358 4.470 0.001 0.000 0.271 104 S C -1.115 173.579 174.600 0.157 0.000 1.161 104 S CA -0.563 57.758 58.200 0.201 0.000 0.820 104 S CB 2.097 65.487 63.200 0.317 0.000 1.137 104 S HN 0.874 nan 8.310 nan 0.000 0.470 105 A N 0.445 123.307 122.820 0.071 0.000 2.455 105 A HA 0.803 5.123 4.320 0.001 0.000 0.300 105 A C -1.683 175.890 177.584 -0.018 0.000 1.040 105 A CA -0.623 51.314 52.037 -0.168 0.000 0.697 105 A CB 1.559 20.200 19.000 -0.598 0.000 1.265 105 A HN 1.290 nan 8.150 nan 0.000 0.407 106 L N 2.549 123.814 121.223 0.069 0.000 2.341 106 L HA 0.839 5.179 4.340 0.001 0.000 0.278 106 L C -1.025 175.924 176.870 0.130 0.000 1.005 106 L CA -0.579 54.337 54.840 0.127 0.000 0.818 106 L CB 1.702 43.941 42.059 0.300 0.000 1.259 106 L HN 0.754 nan 8.230 nan 0.000 0.418 107 V N 5.758 125.717 119.914 0.074 0.000 2.823 107 V HA 0.560 4.680 4.120 0.001 0.000 0.312 107 V C -0.541 175.641 176.094 0.145 0.000 1.072 107 V CA -0.808 61.556 62.300 0.108 0.000 0.937 107 V CB 2.316 34.181 31.823 0.069 0.000 1.013 107 V HN 0.724 nan 8.190 nan 0.000 0.430 108 L N 4.685 126.031 121.223 0.204 0.000 2.395 108 L HA 0.419 4.760 4.340 0.001 0.000 0.269 108 L C 1.694 178.665 176.870 0.168 0.000 1.133 108 L CA 0.353 55.309 54.840 0.193 0.000 0.812 108 L CB 1.079 43.286 42.059 0.246 0.000 1.125 108 L HN 0.835 nan 8.230 nan 0.000 0.452 109 G N 0.506 109.378 108.800 0.120 0.000 2.650 109 G HA2 -0.163 3.798 3.960 0.001 0.000 0.214 109 G HA3 -0.163 3.798 3.960 0.001 0.000 0.214 109 G C 0.683 175.670 174.900 0.146 0.000 1.136 109 G CA 0.458 45.627 45.100 0.116 0.000 0.789 109 G HN 0.842 nan 8.290 nan 0.000 0.536 110 D N -0.889 119.588 120.400 0.129 0.000 2.440 110 D HA 0.034 4.674 4.640 0.001 0.000 0.216 110 D C 0.136 176.470 176.300 0.057 0.000 1.150 110 D CA -0.539 53.514 54.000 0.088 0.000 0.832 110 D CB -0.685 40.151 40.800 0.060 0.000 0.992 110 D HN 0.162 nan 8.370 nan 0.000 0.502 111 N N 0.649 119.423 118.700 0.123 0.000 2.479 111 N HA 0.405 5.146 4.740 0.001 0.000 0.285 111 N C -1.047 174.486 175.510 0.037 0.000 1.075 111 N CA -0.527 52.576 53.050 0.089 0.000 0.967 111 N CB 2.033 40.691 38.487 0.285 0.000 1.137 111 N HN 0.111 nan 8.380 nan 0.000 0.472 112 L N 2.980 124.093 121.223 -0.184 0.000 2.386 112 L HA 0.493 4.833 4.340 0.001 0.000 0.271 112 L C -1.703 174.987 176.870 -0.301 0.000 0.993 112 L CA -0.708 54.062 54.840 -0.116 0.000 0.819 112 L CB 1.140 43.046 42.059 -0.254 0.000 1.294 112 L HN 0.509 nan 8.230 nan 0.000 0.414 113 Y N 4.286 124.610 120.300 0.039 0.000 2.376 113 Y HA 0.516 5.067 4.550 0.000 0.000 0.340 113 Y C -1.052 174.747 175.900 -0.168 0.000 0.965 113 Y CA -0.442 57.557 58.100 -0.169 0.000 1.078 113 Y CB 1.905 40.052 38.460 -0.521 0.000 1.193 113 Y HN 0.515 nan 8.280 nan 0.000 0.452 114 Y N 1.546 121.800 120.300 -0.077 0.000 2.504 114 Y HA 0.843 5.393 4.550 0.000 0.000 0.344 114 Y C -0.424 175.577 175.900 0.168 0.000 1.023 114 Y CA -0.670 57.464 58.100 0.057 0.000 1.020 114 Y CB 2.180 40.783 38.460 0.238 0.000 1.282 114 Y HN 0.784 nan 8.280 nan 0.000 0.454 115 G N 2.553 110.948 108.800 -0.676 0.000 2.361 115 G HA2 0.139 4.099 3.960 0.001 0.000 0.305 115 G HA3 0.139 4.099 3.960 0.001 0.000 0.305 115 G C -2.194 172.635 174.900 -0.119 0.000 1.367 115 G CA -1.109 43.690 45.100 -0.502 0.000 0.951 115 G HN 1.061 nan 8.290 nan 0.000 0.615 116 H N 0.368 119.283 119.070 -0.258 0.000 2.764 116 H HA 0.459 5.015 4.556 0.001 0.000 0.341 116 H C 0.611 176.002 175.328 0.104 0.000 1.072 116 H CA 1.685 57.686 56.048 -0.078 0.000 1.444 116 H CB 0.733 30.425 29.762 -0.117 0.000 1.458 116 H HN 0.631 nan 8.280 nan 0.000 0.572 117 D N 3.119 123.272 120.400 -0.412 0.000 2.870 117 D HA -0.259 4.381 4.640 0.001 0.000 0.228 117 D C 0.405 176.786 176.300 0.135 0.000 1.147 117 D CA 0.895 54.748 54.000 -0.245 0.000 0.757 117 D CB -1.666 38.889 40.800 -0.409 0.000 1.091 117 D HN 0.517 nan 8.370 nan 0.000 0.429 118 F N 0.171 120.168 119.950 0.078 0.000 2.407 118 F HA -0.061 4.466 4.527 0.000 0.000 0.299 118 F C 2.109 177.874 175.800 -0.059 0.000 1.097 118 F CA 1.354 59.364 58.000 0.018 0.000 1.422 118 F CB -0.016 39.005 39.000 0.035 0.000 1.067 118 F HN 0.284 nan 8.300 nan 0.000 0.539 119 H N 0.223 119.255 119.070 -0.063 0.000 2.357 119 H HA -0.088 4.469 4.556 0.001 0.000 0.301 119 H C 1.646 176.860 175.328 -0.190 0.000 1.082 119 H CA 2.086 58.036 56.048 -0.163 0.000 1.342 119 H CB 0.229 29.944 29.762 -0.079 0.000 1.389 119 H HN 0.277 nan 8.280 nan 0.000 0.511 120 E N 0.348 120.551 120.200 0.006 0.000 2.170 120 E HA -0.059 4.292 4.350 0.001 0.000 0.191 120 E C 2.257 178.797 176.600 -0.099 0.000 0.981 120 E CA 0.408 56.788 56.400 -0.033 0.000 0.830 120 E CB -0.195 29.499 29.700 -0.011 0.000 0.775 120 E HN 0.278 nan 8.360 nan 0.000 0.470 121 L N 0.210 121.365 121.223 -0.114 0.000 2.127 121 L HA -0.145 4.195 4.340 0.001 0.000 0.211 121 L C 1.647 178.349 176.870 -0.280 0.000 1.089 121 L CA 1.545 56.294 54.840 -0.150 0.000 0.757 121 L CB -0.096 41.852 42.059 -0.185 0.000 0.899 121 L HN 0.124 nan 8.230 nan 0.000 0.434 122 L N -0.771 120.168 121.223 -0.474 0.000 2.049 122 L HA 0.022 4.363 4.340 0.001 0.000 0.203 122 L C 2.663 179.281 176.870 -0.420 0.000 1.074 122 L CA 1.084 55.610 54.840 -0.523 0.000 0.749 122 L CB -1.557 40.123 42.059 -0.631 0.000 0.907 122 L HN 0.372 nan 8.230 nan 0.000 0.439 123 G N -0.247 108.370 108.800 -0.304 0.000 2.545 123 G HA2 -0.294 3.666 3.960 0.001 0.000 0.222 123 G HA3 -0.294 3.666 3.960 0.001 0.000 0.222 123 G C 1.646 176.428 174.900 -0.198 0.000 1.126 123 G CA 1.361 46.340 45.100 -0.202 0.000 0.754 123 G HN 0.431 nan 8.290 nan 0.000 0.583 124 S N 0.751 116.332 115.700 -0.199 0.000 2.436 124 S HA 0.232 4.703 4.470 0.001 0.000 0.228 124 S C 2.633 177.083 174.600 -0.250 0.000 1.014 124 S CA 0.823 58.919 58.200 -0.173 0.000 0.950 124 S CB -0.061 63.069 63.200 -0.117 0.000 0.784 124 S HN 0.594 nan 8.310 nan 0.000 0.504 125 A N 1.332 123.906 122.820 -0.410 0.000 1.968 125 A HA 0.019 4.340 4.320 0.001 0.000 0.217 125 A C 2.210 179.440 177.584 -0.590 0.000 1.169 125 A CA 1.494 53.171 52.037 -0.599 0.000 0.638 125 A CB -0.846 17.570 19.000 -0.973 0.000 0.812 125 A HN 0.440 nan 8.150 nan 0.000 0.446 126 S N -0.557 114.799 115.700 -0.574 0.000 2.399 126 S HA -0.216 4.255 4.470 0.001 0.000 0.231 126 S C 2.057 176.596 174.600 -0.102 0.000 1.022 126 S CA 1.761 59.815 58.200 -0.244 0.000 0.983 126 S CB -0.309 62.795 63.200 -0.160 0.000 0.803 126 S HN 0.706 nan 8.310 nan 0.000 0.480 127 Q N 0.029 119.754 119.800 -0.126 0.000 2.212 127 Q HA 0.140 4.480 4.340 0.001 0.000 0.199 127 Q C 0.553 176.520 176.000 -0.056 0.000 0.950 127 Q CA 0.291 56.052 55.803 -0.070 0.000 0.863 127 Q CB 0.050 28.746 28.738 -0.071 0.000 0.944 127 Q HN 0.375 nan 8.270 nan 0.000 0.465 128 R N 1.766 122.218 120.500 -0.081 0.000 2.446 128 R HA -0.024 4.316 4.340 0.001 0.000 0.314 128 R C 0.809 177.092 176.300 -0.028 0.000 1.003 128 R CA 0.296 56.359 56.100 -0.061 0.000 1.018 128 R CB 0.336 30.581 30.300 -0.091 0.000 0.945 128 R HN 0.319 nan 8.270 nan 0.000 0.419 129 Q N 0.760 120.553 119.800 -0.011 0.000 2.392 129 Q HA 0.007 4.347 4.340 0.001 0.000 0.203 129 Q C 0.019 176.032 176.000 0.022 0.000 0.917 129 Q CA 0.604 56.412 55.803 0.009 0.000 0.939 129 Q CB 0.898 29.641 28.738 0.008 0.000 1.063 129 Q HN 0.634 nan 8.270 nan 0.000 0.516 130 T N -2.844 111.720 114.554 0.016 0.000 2.893 130 T HA 0.697 5.047 4.350 0.001 0.000 0.293 130 T C 0.352 175.075 174.700 0.038 0.000 1.027 130 T CA -0.180 61.943 62.100 0.039 0.000 0.988 130 T CB 2.307 71.196 68.868 0.035 0.000 1.043 130 T HN 0.323 nan 8.240 nan 0.000 0.461 131 G N 1.185 110.048 108.800 0.105 0.000 2.584 131 G HA2 0.396 4.356 3.960 0.001 0.000 0.229 131 G HA3 0.396 4.356 3.960 0.001 0.000 0.229 131 G C -0.279 174.522 174.900 -0.166 0.000 1.320 131 G CA -0.193 44.977 45.100 0.117 0.000 0.891 131 G HN 1.923 nan 8.290 nan 0.000 0.573 132 A N -1.198 121.361 122.820 -0.436 0.000 2.469 132 A HA 0.964 5.284 4.320 0.001 0.000 0.299 132 A C -0.102 177.249 177.584 -0.389 0.000 1.098 132 A CA 0.645 52.304 52.037 -0.631 0.000 0.737 132 A CB 1.841 20.110 19.000 -1.218 0.000 1.312 132 A HN 2.013 nan 8.150 nan 0.000 0.414 133 S N -0.298 115.176 115.700 -0.377 0.000 2.547 133 S HA 0.736 5.207 4.470 0.001 0.000 0.281 133 S C -0.453 173.917 174.600 -0.382 0.000 1.118 133 S CA -0.329 57.651 58.200 -0.367 0.000 0.947 133 S CB 1.484 64.438 63.200 -0.411 0.000 1.053 133 S HN 1.831 nan 8.310 nan 0.000 0.482 134 V N -0.474 119.158 119.914 -0.470 0.000 3.160 134 V HA 0.856 4.976 4.120 0.001 0.000 0.310 134 V C -1.719 173.950 176.094 -0.707 0.000 1.181 134 V CA -1.087 60.962 62.300 -0.420 0.000 1.047 134 V CB 1.422 33.191 31.823 -0.090 0.000 1.068 134 V HN 0.706 nan 8.190 nan 0.000 0.441 135 F N 0.640 120.523 119.950 -0.112 0.000 2.546 135 F HA 0.924 5.451 4.527 0.000 0.000 0.320 135 F C 0.488 176.264 175.800 -0.041 0.000 1.076 135 F CA -0.266 57.684 58.000 -0.082 0.000 0.928 135 F CB 2.239 41.157 39.000 -0.136 0.000 1.189 135 F HN 0.928 nan 8.300 nan 0.000 0.465 136 A N 2.348 125.320 122.820 0.252 0.000 2.342 136 A HA 0.749 5.069 4.320 0.001 0.000 0.323 136 A C -2.212 175.667 177.584 0.492 0.000 1.125 136 A CA -0.640 51.591 52.037 0.323 0.000 0.785 136 A CB 0.967 20.197 19.000 0.383 0.000 1.221 136 A HN 0.771 nan 8.150 nan 0.000 0.463 137 Y N 2.198 122.719 120.300 0.368 0.000 2.361 137 Y HA 0.304 4.855 4.550 0.001 0.000 0.328 137 Y C -0.196 175.868 175.900 0.272 0.000 1.044 137 Y CA -0.527 57.794 58.100 0.369 0.000 1.085 137 Y CB 1.208 39.836 38.460 0.280 0.000 1.194 137 Y HN 0.851 nan 8.280 nan 0.000 0.438 138 H N 5.810 124.750 119.070 -0.216 0.000 2.929 138 H HA 0.428 4.985 4.556 0.001 0.000 0.317 138 H C -0.787 174.386 175.328 -0.258 0.000 1.031 138 H CA 0.975 56.690 56.048 -0.555 0.000 1.466 138 H CB 0.439 29.808 29.762 -0.656 0.000 1.482 138 H HN 0.595 nan 8.280 nan 0.000 0.561 139 V N 3.474 123.288 119.914 -0.168 0.000 3.001 139 V HA 0.190 4.311 4.120 0.001 0.000 0.314 139 V C 0.872 176.956 176.094 -0.016 0.000 1.099 139 V CA -1.012 61.308 62.300 0.032 0.000 0.989 139 V CB 1.766 33.652 31.823 0.104 0.000 1.040 139 V HN 0.613 nan 8.190 nan 0.000 0.434 140 L N 1.463 122.718 121.223 0.054 0.000 2.156 140 L HA 0.197 4.537 4.340 0.001 0.000 0.208 140 L C 1.050 177.942 176.870 0.037 0.000 1.095 140 L CA 2.091 56.957 54.840 0.043 0.000 0.770 140 L CB -0.407 41.678 42.059 0.042 0.000 0.914 140 L HN 1.039 nan 8.230 nan 0.000 0.439 141 D N -1.852 118.595 120.400 0.077 0.000 2.795 141 D HA 0.200 4.840 4.640 0.001 0.000 0.335 141 D C -1.908 174.498 176.300 0.176 0.000 1.262 141 D CA -2.063 51.995 54.000 0.096 0.000 0.885 141 D CB -0.072 40.779 40.800 0.085 0.000 1.047 141 D HN 0.191 nan 8.370 nan 0.000 0.500 142 P HA -0.219 nan 4.420 nan 0.000 0.218 142 P C 1.247 178.678 177.300 0.218 0.000 1.146 142 P CA 1.249 64.469 63.100 0.200 0.000 0.813 142 P CB 0.283 32.032 31.700 0.081 0.000 0.778 143 E N 0.426 120.697 120.200 0.118 0.000 2.347 143 E HA -0.149 4.201 4.350 0.001 0.000 0.196 143 E C 1.786 178.395 176.600 0.016 0.000 1.008 143 E CA 0.619 57.058 56.400 0.066 0.000 0.852 143 E CB -0.714 29.005 29.700 0.033 0.000 0.783 143 E HN 0.269 nan 8.360 nan 0.000 0.505 144 R N -0.454 120.019 120.500 -0.044 0.000 2.307 144 R HA 0.106 4.446 4.340 0.001 0.000 0.199 144 R C -0.012 175.982 176.300 -0.510 0.000 1.000 144 R CA 0.388 56.304 56.100 -0.306 0.000 1.023 144 R CB 0.164 30.159 30.300 -0.508 0.000 0.908 144 R HN 0.194 nan 8.270 nan 0.000 0.473 145 Y N -1.733 118.634 120.300 0.112 0.000 2.693 145 Y HA 0.412 4.963 4.550 0.001 0.000 0.331 145 Y C 0.806 176.788 175.900 0.136 0.000 1.092 145 Y CA -1.242 56.955 58.100 0.161 0.000 1.131 145 Y CB 0.826 39.424 38.460 0.230 0.000 1.318 145 Y HN -0.136 nan 8.280 nan 0.000 0.510 146 G N 0.820 109.840 108.800 0.366 0.000 2.334 146 G HA2 0.421 4.381 3.960 0.001 0.000 0.261 146 G HA3 0.421 4.381 3.960 0.001 0.000 0.261 146 G C -1.162 173.876 174.900 0.230 0.000 1.257 146 G CA -0.122 45.128 45.100 0.251 0.000 0.935 146 G HN 0.316 nan 8.290 nan 0.000 0.480 147 V N 3.404 123.415 119.914 0.161 0.000 2.459 147 V HA 0.421 4.541 4.120 0.001 0.000 0.295 147 V C 0.036 176.169 176.094 0.064 0.000 1.029 147 V CA -0.897 61.484 62.300 0.135 0.000 0.874 147 V CB 1.679 33.574 31.823 0.118 0.000 0.985 147 V HN 0.560 nan 8.190 nan 0.000 0.438 148 V N 4.970 124.907 119.914 0.039 0.000 2.370 148 V HA 0.499 4.619 4.120 0.001 0.000 0.283 148 V C 0.007 175.956 176.094 -0.242 0.000 1.023 148 V CA -0.212 62.000 62.300 -0.146 0.000 0.857 148 V CB 1.468 33.144 31.823 -0.245 0.000 0.985 148 V HN 1.035 nan 8.190 nan 0.000 0.443 149 E N 5.461 125.512 120.200 -0.248 0.000 2.249 149 E HA 0.437 4.787 4.350 0.001 0.000 0.280 149 E C -1.518 174.850 176.600 -0.387 0.000 1.016 149 E CA -0.456 55.837 56.400 -0.179 0.000 0.830 149 E CB 1.023 30.689 29.700 -0.058 0.000 1.081 149 E HN 0.654 nan 8.360 nan 0.000 0.395 150 F N 2.272 122.235 119.950 0.022 0.000 2.538 150 F HA 0.212 4.739 4.527 0.001 0.000 0.325 150 F C 0.452 176.257 175.800 0.008 0.000 1.066 150 F CA -0.864 57.132 58.000 -0.007 0.000 0.946 150 F CB 1.288 40.261 39.000 -0.044 0.000 1.199 150 F HN 0.492 nan 8.300 nan 0.000 0.473 151 D N 0.226 120.730 120.400 0.173 0.000 2.451 151 D HA 0.098 4.739 4.640 0.001 0.000 0.259 151 D C 0.752 177.111 176.300 0.100 0.000 1.201 151 D CA -0.370 53.693 54.000 0.105 0.000 1.028 151 D CB 0.470 41.310 40.800 0.067 0.000 1.095 151 D HN 0.286 nan 8.370 nan 0.000 0.539 152 Q N -0.214 119.625 119.800 0.065 0.000 2.234 152 Q HA -0.007 4.333 4.340 0.001 0.000 0.206 152 Q C 1.821 177.841 176.000 0.032 0.000 0.980 152 Q CA 1.710 57.541 55.803 0.047 0.000 0.869 152 Q CB -0.775 27.984 28.738 0.035 0.000 0.912 152 Q HN 0.769 nan 8.270 nan 0.000 0.436 153 G N -0.984 107.835 108.800 0.033 0.000 3.181 153 G HA2 0.293 4.253 3.960 0.001 0.000 0.219 153 G HA3 0.293 4.253 3.960 0.001 0.000 0.219 153 G C 0.849 175.752 174.900 0.006 0.000 1.182 153 G CA 0.285 45.394 45.100 0.016 0.000 0.791 153 G HN 0.446 nan 8.290 nan 0.000 0.537 154 G N -0.122 108.690 108.800 0.020 0.000 2.148 154 G HA2 -0.279 3.681 3.960 0.001 0.000 0.254 154 G HA3 -0.279 3.681 3.960 0.001 0.000 0.254 154 G C 0.349 175.327 174.900 0.130 0.000 0.981 154 G CA 0.492 45.566 45.100 -0.044 0.000 0.670 154 G HN 0.636 nan 8.290 nan 0.000 0.528 155 K N 0.500 121.006 120.400 0.178 0.000 2.174 155 K HA 0.712 5.032 4.320 0.001 0.000 0.275 155 K C 0.662 177.412 176.600 0.251 0.000 1.015 155 K CA 0.145 56.545 56.287 0.189 0.000 0.933 155 K CB 1.491 34.040 32.500 0.082 0.000 1.025 155 K HN 0.589 nan 8.250 nan 0.000 0.463 156 A N 2.817 125.726 122.820 0.148 0.000 2.492 156 A HA 0.238 4.558 4.320 0.001 0.000 0.254 156 A C 0.707 178.227 177.584 -0.106 0.000 1.091 156 A CA -0.186 51.748 52.037 -0.171 0.000 0.768 156 A CB -0.694 18.180 19.000 -0.210 0.000 1.028 156 A HN 0.960 nan 8.150 nan 0.000 0.498 157 I N 0.287 120.775 120.570 -0.136 0.000 4.403 157 I HA 0.292 4.463 4.170 0.001 0.000 0.331 157 I C 0.447 176.525 176.117 -0.064 0.000 1.327 157 I CA 0.391 61.653 61.300 -0.063 0.000 1.175 157 I CB 0.218 38.203 38.000 -0.025 0.000 1.165 157 I HN 0.523 nan 8.210 nan 0.000 0.413 158 S N 0.922 116.561 115.700 -0.100 0.000 2.565 158 S HA 0.759 5.229 4.470 0.001 0.000 0.269 158 S C -1.225 173.334 174.600 -0.070 0.000 1.153 158 S CA -0.742 57.421 58.200 -0.061 0.000 0.835 158 S CB 2.131 65.311 63.200 -0.033 0.000 1.122 158 S HN 0.212 nan 8.310 nan 0.000 0.462 159 L N 1.096 122.303 121.223 -0.027 0.000 2.381 159 L HA 0.717 5.057 4.340 0.001 0.000 0.268 159 L C -0.578 176.303 176.870 0.018 0.000 0.997 159 L CA -0.567 54.270 54.840 -0.005 0.000 0.818 159 L CB 2.227 44.295 42.059 0.016 0.000 1.310 159 L HN 0.799 nan 8.230 nan 0.000 0.416 160 E N 1.216 121.437 120.200 0.036 0.000 2.290 160 E HA 0.254 4.604 4.350 0.001 0.000 0.274 160 E C -1.496 175.143 176.600 0.066 0.000 0.889 160 E CA -0.850 55.576 56.400 0.044 0.000 0.760 160 E CB 3.043 32.766 29.700 0.038 0.000 1.206 160 E HN 0.347 nan 8.360 nan 0.000 0.419 161 E N 2.746 122.983 120.200 0.063 0.000 2.180 161 E HA 0.079 4.430 4.350 0.001 0.000 0.283 161 E C -0.971 175.667 176.600 0.062 0.000 1.061 161 E CA -0.117 56.329 56.400 0.075 0.000 0.861 161 E CB 0.260 29.997 29.700 0.061 0.000 1.056 161 E HN 0.403 nan 8.360 nan 0.000 0.407 162 K N 3.667 124.111 120.400 0.074 0.000 3.451 162 K HA -0.150 4.170 4.320 0.001 0.000 0.273 162 K C -2.236 174.387 176.600 0.038 0.000 0.944 162 K CA 0.585 56.900 56.287 0.047 0.000 0.734 162 K CB -1.170 31.340 32.500 0.017 0.000 1.437 162 K HN 0.524 nan 8.250 nan 0.000 0.454 163 P HA -0.015 nan 4.420 nan 0.000 0.275 163 P C 0.944 178.262 177.300 0.030 0.000 1.227 163 P CA -0.099 63.023 63.100 0.038 0.000 0.781 163 P CB 0.772 32.498 31.700 0.044 0.000 0.906 164 L N 1.349 122.586 121.223 0.023 0.000 2.083 164 L HA -0.111 4.229 4.340 0.001 0.000 0.209 164 L C 1.023 177.906 176.870 0.022 0.000 1.083 164 L CA 1.714 56.565 54.840 0.019 0.000 0.752 164 L CB -0.423 41.645 42.059 0.015 0.000 0.899 164 L HN 0.447 nan 8.230 nan 0.000 0.433 165 E N -0.155 120.060 120.200 0.025 0.000 2.683 165 E HA 0.248 4.598 4.350 0.001 0.000 0.224 165 E C -2.317 174.303 176.600 0.033 0.000 1.046 165 E CA -1.878 54.538 56.400 0.027 0.000 0.811 165 E CB 0.849 30.563 29.700 0.024 0.000 1.296 165 E HN 0.045 nan 8.360 nan 0.000 0.421 166 P HA -0.016 nan 4.420 nan 0.000 0.265 166 P C 0.109 177.438 177.300 0.048 0.000 1.193 166 P CA 0.062 63.190 63.100 0.047 0.000 0.765 166 P CB 0.821 32.551 31.700 0.050 0.000 0.823 167 K N 0.530 120.962 120.400 0.053 0.000 2.418 167 K HA 0.073 4.394 4.320 0.001 0.000 0.195 167 K C 0.893 177.543 176.600 0.084 0.000 1.035 167 K CA 0.488 56.810 56.287 0.058 0.000 1.003 167 K CB 0.101 32.630 32.500 0.048 0.000 0.793 167 K HN 0.630 nan 8.250 nan 0.000 0.494 168 S N -1.300 114.455 115.700 0.092 0.000 2.752 168 S HA 0.279 4.749 4.470 0.001 0.000 0.284 168 S C -0.452 174.172 174.600 0.039 0.000 1.189 168 S CA -1.047 57.228 58.200 0.125 0.000 0.835 168 S CB 0.801 64.163 63.200 0.269 0.000 1.192 168 S HN -0.082 nan 8.310 nan 0.000 0.506 169 N N -0.288 118.360 118.700 -0.086 0.000 2.235 169 N HA 0.225 4.965 4.740 0.001 0.000 0.209 169 N C -1.384 173.828 175.510 -0.498 0.000 1.122 169 N CA 0.195 53.014 53.050 -0.385 0.000 0.845 169 N CB -0.072 37.932 38.487 -0.804 0.000 1.004 169 N HN 0.536 nan 8.380 nan 0.000 0.499 170 Y N 1.043 121.340 120.300 -0.004 0.000 2.404 170 Y HA 0.444 4.994 4.550 0.000 0.000 0.344 170 Y C 0.558 176.534 175.900 0.126 0.000 0.970 170 Y CA -0.822 57.347 58.100 0.116 0.000 1.180 170 Y CB 0.889 39.534 38.460 0.307 0.000 1.138 170 Y HN -0.069 nan 8.280 nan 0.000 0.510 171 A N 3.178 126.138 122.820 0.233 0.000 2.316 171 A HA 0.600 4.920 4.320 0.001 0.000 0.284 171 A C -0.577 177.088 177.584 0.136 0.000 1.115 171 A CA -0.675 51.478 52.037 0.194 0.000 0.812 171 A CB 0.428 19.491 19.000 0.106 0.000 1.064 171 A HN 0.529 nan 8.150 nan 0.000 0.489 172 V N 3.016 122.993 119.914 0.105 0.000 2.455 172 V HA 0.277 4.397 4.120 0.001 0.000 0.273 172 V C 1.281 177.254 176.094 -0.203 0.000 1.045 172 V CA 0.191 62.505 62.300 0.023 0.000 0.976 172 V CB 0.329 32.234 31.823 0.137 0.000 0.993 172 V HN 1.119 nan 8.190 nan 0.000 0.475 173 T N 2.151 116.392 114.554 -0.521 0.000 2.726 173 T HA 0.263 4.614 4.350 0.001 0.000 0.294 173 T C 1.055 175.358 174.700 -0.662 0.000 1.013 173 T CA 0.098 61.501 62.100 -1.161 0.000 0.996 173 T CB 1.039 69.025 68.868 -1.471 0.000 1.016 173 T HN 0.841 nan 8.240 nan 0.000 0.529 174 G N 0.382 108.907 108.800 -0.458 0.000 3.709 174 G HA2 0.458 4.418 3.960 0.001 0.000 0.272 174 G HA3 0.458 4.418 3.960 0.001 0.000 0.272 174 G C -0.586 174.131 174.900 -0.306 0.000 1.259 174 G CA -0.333 44.648 45.100 -0.198 0.000 1.512 174 G HN 0.674 nan 8.290 nan 0.000 0.625 175 L N 0.320 121.130 121.223 -0.688 0.000 2.470 175 L HA 0.751 5.091 4.340 0.001 0.000 0.268 175 L C -1.911 174.664 176.870 -0.491 0.000 0.964 175 L CA -1.711 52.877 54.840 -0.420 0.000 0.839 175 L CB 1.403 43.286 42.059 -0.294 0.000 1.276 175 L HN 0.173 nan 8.230 nan 0.000 0.403 176 Y N 4.256 124.523 120.300 -0.054 0.000 2.479 176 Y HA 0.643 5.193 4.550 0.001 0.000 0.338 176 Y C -1.185 174.443 175.900 -0.453 0.000 1.055 176 Y CA -0.742 57.260 58.100 -0.163 0.000 1.023 176 Y CB 1.964 40.408 38.460 -0.026 0.000 1.287 176 Y HN 0.383 nan 8.280 nan 0.000 0.447 177 F N 2.454 122.145 119.950 -0.431 0.000 2.493 177 F HA 0.628 5.156 4.527 0.001 0.000 0.329 177 F C -0.984 174.410 175.800 -0.677 0.000 1.126 177 F CA -1.168 56.615 58.000 -0.360 0.000 0.937 177 F CB 1.236 40.098 39.000 -0.229 0.000 1.146 177 F HN 0.355 nan 8.300 nan 0.000 0.442 178 Y N 1.021 121.351 120.300 0.051 0.000 2.545 178 Y HA 0.343 4.894 4.550 0.001 0.000 0.348 178 Y C -0.043 175.864 175.900 0.012 0.000 1.002 178 Y CA -1.423 56.635 58.100 -0.069 0.000 1.039 178 Y CB 1.411 39.805 38.460 -0.109 0.000 1.271 178 Y HN 0.586 nan 8.280 nan 0.000 0.467 179 D N -0.013 120.494 120.400 0.179 0.000 2.398 179 D HA 0.038 4.679 4.640 0.001 0.000 0.264 179 D C 0.362 176.761 176.300 0.166 0.000 1.263 179 D CA -0.258 53.839 54.000 0.161 0.000 1.037 179 D CB 0.473 41.363 40.800 0.150 0.000 1.101 179 D HN 0.496 nan 8.370 nan 0.000 0.551 180 Q N -1.319 118.547 119.800 0.110 0.000 2.541 180 Q HA -0.029 4.311 4.340 0.001 0.000 0.215 180 Q C 1.625 177.655 176.000 0.050 0.000 0.977 180 Q CA 0.950 56.796 55.803 0.072 0.000 0.934 180 Q CB -0.276 28.487 28.738 0.043 0.000 0.988 180 Q HN 0.497 nan 8.270 nan 0.000 0.521 181 Q N -0.882 118.964 119.800 0.078 0.000 2.432 181 Q HA 0.014 4.354 4.340 0.001 0.000 0.205 181 Q C 1.838 177.795 176.000 -0.072 0.000 0.945 181 Q CA 0.456 56.253 55.803 -0.010 0.000 0.924 181 Q CB 0.122 28.813 28.738 -0.079 0.000 1.016 181 Q HN 0.250 nan 8.270 nan 0.000 0.503 182 V N 0.241 120.129 119.914 -0.044 0.000 2.407 182 V HA -0.226 3.894 4.120 0.001 0.000 0.248 182 V C 2.011 177.920 176.094 -0.309 0.000 1.055 182 V CA 1.407 63.523 62.300 -0.307 0.000 1.049 182 V CB -0.057 31.303 31.823 -0.772 0.000 0.662 182 V HN 0.196 nan 8.190 nan 0.000 0.455 183 V N 0.295 120.125 119.914 -0.140 0.000 2.295 183 V HA -0.223 3.897 4.120 0.001 0.000 0.246 183 V C 2.335 178.388 176.094 -0.068 0.000 1.049 183 V CA 2.439 64.710 62.300 -0.048 0.000 1.024 183 V CB -0.760 31.078 31.823 0.024 0.000 0.648 183 V HN 0.588 nan 8.190 nan 0.000 0.447 184 D N -0.164 120.191 120.400 -0.075 0.000 2.178 184 D HA -0.104 4.536 4.640 0.001 0.000 0.201 184 D C 2.043 178.281 176.300 -0.103 0.000 0.980 184 D CA 1.220 55.175 54.000 -0.075 0.000 0.842 184 D CB -0.145 40.614 40.800 -0.068 0.000 0.948 184 D HN 0.409 nan 8.370 nan 0.000 0.472 185 I N 1.025 121.501 120.570 -0.157 0.000 2.252 185 I HA -0.228 3.942 4.170 0.001 0.000 0.245 185 I C 2.469 178.504 176.117 -0.137 0.000 1.102 185 I CA 0.910 62.104 61.300 -0.176 0.000 1.385 185 I CB -0.173 37.666 38.000 -0.269 0.000 1.064 185 I HN -0.079 nan 8.210 nan 0.000 0.414 186 A N 0.920 123.655 122.820 -0.142 0.000 1.902 186 A HA -0.209 4.112 4.320 0.001 0.000 0.217 186 A C 2.369 179.928 177.584 -0.042 0.000 1.181 186 A CA 1.484 53.472 52.037 -0.082 0.000 0.623 186 A CB -0.584 18.394 19.000 -0.036 0.000 0.818 186 A HN 0.317 nan 8.150 nan 0.000 0.443 187 R N -0.418 120.060 120.500 -0.038 0.000 2.120 187 R HA -0.115 4.225 4.340 0.001 0.000 0.234 187 R C 0.910 177.193 176.300 -0.028 0.000 1.123 187 R CA 1.359 57.446 56.100 -0.023 0.000 0.975 187 R CB -0.323 29.966 30.300 -0.019 0.000 0.866 187 R HN 0.406 nan 8.270 nan 0.000 0.446 188 D N 0.300 120.675 120.400 -0.042 0.000 2.363 188 D HA 0.034 4.674 4.640 0.001 0.000 0.220 188 D C 0.412 176.690 176.300 -0.037 0.000 0.994 188 D CA 0.556 54.531 54.000 -0.041 0.000 0.890 188 D CB 0.108 40.875 40.800 -0.054 0.000 0.906 188 D HN 0.123 nan 8.370 nan 0.000 0.530 189 L N 0.497 121.699 121.223 -0.036 0.000 2.456 189 L HA 0.243 4.583 4.340 0.001 0.000 0.257 189 L C 0.820 177.679 176.870 -0.017 0.000 1.162 189 L CA -0.331 54.492 54.840 -0.028 0.000 0.808 189 L CB 0.709 42.752 42.059 -0.027 0.000 1.136 189 L HN -0.335 nan 8.230 nan 0.000 0.466 190 K N 1.247 121.639 120.400 -0.014 0.000 2.259 190 K HA 0.480 4.800 4.320 0.001 0.000 0.252 190 K C -2.427 174.170 176.600 -0.004 0.000 0.936 190 K CA -1.959 54.323 56.287 -0.008 0.000 0.810 190 K CB 1.658 34.153 32.500 -0.008 0.000 1.143 190 K HN 0.200 nan 8.250 nan 0.000 0.427 191 P HA -0.026 nan 4.420 nan 0.000 0.265 191 P C 0.032 177.333 177.300 0.002 0.000 1.193 191 P CA 0.118 63.219 63.100 0.002 0.000 0.765 191 P CB 0.463 32.165 31.700 0.003 0.000 0.823 192 S N 3.756 119.459 115.700 0.005 0.000 2.617 192 S HA 0.223 4.693 4.470 0.001 0.000 0.259 192 S C -1.525 173.079 174.600 0.006 0.000 1.301 192 S CA -0.749 57.455 58.200 0.006 0.000 0.984 192 S CB -0.373 62.833 63.200 0.010 0.000 0.954 192 S HN 0.246 nan 8.310 nan 0.000 0.572 193 P HA -0.063 nan 4.420 nan 0.000 0.220 193 P C 1.199 178.503 177.300 0.005 0.000 1.148 193 P CA 1.028 64.131 63.100 0.005 0.000 0.803 193 P CB -0.131 31.572 31.700 0.005 0.000 0.782 194 R N -0.643 119.861 120.500 0.007 0.000 2.328 194 R HA 0.231 4.571 4.340 0.001 0.000 0.200 194 R C 0.855 177.159 176.300 0.006 0.000 0.983 194 R CA 0.719 56.822 56.100 0.006 0.000 1.062 194 R CB -1.124 29.179 30.300 0.006 0.000 0.956 194 R HN 0.067 nan 8.270 nan 0.000 0.479 195 G N 0.728 109.531 108.800 0.007 0.000 2.212 195 G HA2 -0.260 3.701 3.960 0.001 0.000 0.255 195 G HA3 -0.260 3.701 3.960 0.001 0.000 0.255 195 G C -0.676 174.229 174.900 0.008 0.000 1.062 195 G CA 0.136 45.240 45.100 0.006 0.000 0.815 195 G HN 0.544 nan 8.290 nan 0.000 0.497 196 E N -0.850 119.355 120.200 0.009 0.000 2.340 196 E HA 0.453 4.803 4.350 0.001 0.000 0.273 196 E C -0.100 176.506 176.600 0.011 0.000 0.891 196 E CA -1.115 55.292 56.400 0.011 0.000 0.757 196 E CB 1.801 31.510 29.700 0.015 0.000 1.231 196 E HN 0.106 nan 8.360 nan 0.000 0.439 197 L N 2.865 124.095 121.223 0.011 0.000 2.407 197 L HA 0.128 4.469 4.340 0.001 0.000 0.282 197 L C 0.034 176.912 176.870 0.014 0.000 1.110 197 L CA -0.063 54.783 54.840 0.010 0.000 0.863 197 L CB 0.101 42.167 42.059 0.012 0.000 1.207 197 L HN 0.352 nan 8.230 nan 0.000 0.454 198 E N 3.194 123.401 120.200 0.012 0.000 2.223 198 E HA -0.002 4.348 4.350 0.001 0.000 0.282 198 E C 0.831 177.436 176.600 0.008 0.000 1.046 198 E CA -0.224 56.187 56.400 0.018 0.000 0.857 198 E CB 2.052 31.765 29.700 0.020 0.000 1.055 198 E HN 0.454 nan 8.360 nan 0.000 0.409 199 I N 3.324 123.896 120.570 0.003 0.000 2.493 199 I HA -0.223 3.948 4.170 0.001 0.000 0.254 199 I C 1.715 177.824 176.117 -0.014 0.000 1.160 199 I CA 1.600 62.866 61.300 -0.056 0.000 1.445 199 I CB -0.075 37.813 38.000 -0.187 0.000 1.086 199 I HN 0.386 nan 8.210 nan 0.000 0.433 200 T N 0.338 114.914 114.554 0.038 0.000 2.867 200 T HA -0.127 4.223 4.350 0.001 0.000 0.268 200 T C 1.475 176.202 174.700 0.045 0.000 1.057 200 T CA 1.536 63.675 62.100 0.066 0.000 1.136 200 T CB -0.276 68.640 68.868 0.079 0.000 0.874 200 T HN 0.363 nan 8.240 nan 0.000 0.466 201 D N 0.699 121.113 120.400 0.024 0.000 2.123 201 D HA -0.020 4.620 4.640 0.001 0.000 0.200 201 D C 2.263 178.565 176.300 0.002 0.000 0.976 201 D CA 0.523 54.529 54.000 0.009 0.000 0.831 201 D CB -0.492 40.307 40.800 -0.003 0.000 0.974 201 D HN 0.186 nan 8.370 nan 0.000 0.469 202 V N 1.823 121.731 119.914 -0.011 0.000 2.287 202 V HA -0.248 3.873 4.120 0.001 0.000 0.248 202 V C 2.049 178.230 176.094 0.145 0.000 1.053 202 V CA 1.570 63.860 62.300 -0.018 0.000 1.027 202 V CB -0.479 31.269 31.823 -0.125 0.000 0.646 202 V HN 0.189 nan 8.190 nan 0.000 0.447 203 N N 0.098 118.895 118.700 0.162 0.000 2.120 203 N HA -0.181 4.559 4.740 0.001 0.000 0.188 203 N C 1.985 177.595 175.510 0.167 0.000 1.024 203 N CA 1.419 54.600 53.050 0.220 0.000 0.852 203 N CB -0.466 38.118 38.487 0.162 0.000 1.003 203 N HN 0.441 nan 8.380 nan 0.000 0.424 204 R N 0.844 121.399 120.500 0.092 0.000 2.120 204 R HA 0.009 4.349 4.340 0.001 0.000 0.234 204 R C 1.937 178.259 176.300 0.037 0.000 1.123 204 R CA 1.155 57.287 56.100 0.053 0.000 0.975 204 R CB -0.099 30.217 30.300 0.027 0.000 0.866 204 R HN 0.182 nan 8.270 nan 0.000 0.446 205 A N -0.305 122.525 122.820 0.016 0.000 1.969 205 A HA -0.157 4.164 4.320 0.001 0.000 0.218 205 A C 1.692 179.219 177.584 -0.094 0.000 1.169 205 A CA 1.004 53.001 52.037 -0.068 0.000 0.635 205 A CB -0.521 18.395 19.000 -0.140 0.000 0.810 205 A HN 0.437 nan 8.150 nan 0.000 0.445 206 Y N -1.175 119.121 120.300 -0.007 0.000 2.220 206 Y HA -0.067 4.484 4.550 0.000 0.000 0.291 206 Y C 2.200 178.095 175.900 -0.007 0.000 1.129 206 Y CA 1.181 59.282 58.100 0.002 0.000 1.161 206 Y CB -0.254 38.223 38.460 0.030 0.000 0.997 206 Y HN 0.337 nan 8.280 nan 0.000 0.522 207 L N 0.562 121.868 121.223 0.139 0.000 2.046 207 L HA -0.186 4.155 4.340 0.001 0.000 0.208 207 L C 1.883 178.773 176.870 0.033 0.000 1.077 207 L CA 1.894 56.774 54.840 0.066 0.000 0.747 207 L CB -0.581 41.499 42.059 0.036 0.000 0.896 207 L HN 0.179 nan 8.230 nan 0.000 0.432 208 E N -0.714 119.496 120.200 0.017 0.000 2.338 208 E HA -0.155 4.195 4.350 0.001 0.000 0.197 208 E C 1.714 178.308 176.600 -0.009 0.000 1.007 208 E CA 0.574 56.972 56.400 -0.003 0.000 0.849 208 E CB 0.047 29.737 29.700 -0.016 0.000 0.774 208 E HN 0.543 nan 8.360 nan 0.000 0.506 209 R N -0.746 119.751 120.500 -0.006 0.000 2.362 209 R HA 0.136 4.476 4.340 0.001 0.000 0.227 209 R C 0.971 177.280 176.300 0.014 0.000 0.905 209 R CA 0.454 56.548 56.100 -0.009 0.000 1.067 209 R CB 0.839 31.116 30.300 -0.039 0.000 1.078 209 R HN 0.117 nan 8.270 nan 0.000 0.516 210 G N 1.645 110.461 108.800 0.027 0.000 2.160 210 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 210 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 210 G C 0.297 175.223 174.900 0.043 0.000 1.022 210 G CA 0.028 45.144 45.100 0.027 0.000 0.741 210 G HN 0.428 nan 8.290 nan 0.000 0.508 211 Q N -1.295 118.556 119.800 0.084 0.000 2.135 211 Q HA 0.422 4.762 4.340 0.001 0.000 0.231 211 Q C 0.088 176.159 176.000 0.119 0.000 0.817 211 Q CA -0.408 55.467 55.803 0.121 0.000 1.073 211 Q CB 1.082 29.936 28.738 0.193 0.000 1.176 211 Q HN 0.412 nan 8.270 nan 0.000 0.478 212 L N 1.145 122.410 121.223 0.070 0.000 2.272 212 L HA 0.419 4.759 4.340 0.001 0.000 0.289 212 L C -0.484 176.355 176.870 -0.052 0.000 1.032 212 L CA -0.170 54.667 54.840 -0.004 0.000 0.810 212 L CB 1.802 43.880 42.059 0.031 0.000 1.205 212 L HN -0.090 nan 8.230 nan 0.000 0.422 213 S N 4.532 120.164 115.700 -0.114 0.000 2.462 213 S HA 0.714 5.184 4.470 0.001 0.000 0.294 213 S C -0.838 173.663 174.600 -0.166 0.000 1.144 213 S CA -0.576 57.549 58.200 -0.125 0.000 1.088 213 S CB 1.086 64.193 63.200 -0.155 0.000 1.009 213 S HN 0.453 nan 8.310 nan 0.000 0.484 214 V N 5.851 125.702 119.914 -0.106 0.000 2.326 214 V HA 0.424 4.545 4.120 0.001 0.000 0.281 214 V C -0.461 175.595 176.094 -0.063 0.000 1.015 214 V CA -0.733 61.513 62.300 -0.091 0.000 0.823 214 V CB 1.245 33.074 31.823 0.009 0.000 1.009 214 V HN 0.856 nan 8.190 nan 0.000 0.436 215 E N 4.232 124.317 120.200 -0.191 0.000 2.249 215 E HA 0.405 4.755 4.350 0.001 0.000 0.280 215 E C -0.397 176.258 176.600 0.091 0.000 1.016 215 E CA -0.812 55.544 56.400 -0.073 0.000 0.830 215 E CB 2.195 31.845 29.700 -0.084 0.000 1.081 215 E HN 0.300 nan 8.360 nan 0.000 0.395 216 I N 2.625 123.248 120.570 0.089 0.000 2.533 216 I HA 0.067 4.237 4.170 0.001 0.000 0.284 216 I C 0.630 176.898 176.117 0.251 0.000 1.109 216 I CA -0.004 61.371 61.300 0.126 0.000 1.412 216 I CB -0.022 37.980 38.000 0.002 0.000 1.396 216 I HN 0.460 nan 8.210 nan 0.000 0.543 217 M N 6.520 126.325 119.600 0.342 0.000 2.080 217 M HA 0.434 4.914 4.480 0.001 0.000 0.350 217 M C 0.599 177.191 176.300 0.486 0.000 1.143 217 M CA -0.437 55.081 55.300 0.363 0.000 1.064 217 M CB 0.495 33.282 32.600 0.311 0.000 1.429 217 M HN 0.704 nan 8.290 nan 0.000 0.418 218 G N 4.006 113.080 108.800 0.457 0.000 2.670 218 G HA2 -0.057 3.904 3.960 0.001 0.000 0.233 218 G HA3 -0.057 3.904 3.960 0.001 0.000 0.233 218 G C 0.742 175.824 174.900 0.304 0.000 1.251 218 G CA -0.473 44.827 45.100 0.333 0.000 0.849 218 G HN 0.984 nan 8.290 nan 0.000 0.588 219 R N 0.689 121.249 120.500 0.101 0.000 2.280 219 R HA 0.001 4.342 4.340 0.001 0.000 0.207 219 R C 2.093 178.448 176.300 0.093 0.000 1.043 219 R CA 1.029 57.130 56.100 0.001 0.000 1.006 219 R CB -0.419 29.835 30.300 -0.078 0.000 0.885 219 R HN 0.509 nan 8.270 nan 0.000 0.467 220 G N 0.505 109.341 108.800 0.061 0.000 2.498 220 G HA2 -0.182 3.778 3.960 0.001 0.000 0.219 220 G HA3 -0.182 3.778 3.960 0.001 0.000 0.219 220 G C -0.100 174.749 174.900 -0.084 0.000 1.119 220 G CA 0.308 45.381 45.100 -0.046 0.000 0.766 220 G HN 0.296 nan 8.290 nan 0.000 0.552 221 Y N -0.281 120.158 120.300 0.232 0.000 2.387 221 Y HA 0.585 5.136 4.550 0.001 0.000 0.330 221 Y C 0.379 176.491 175.900 0.354 0.000 1.133 221 Y CA -0.952 57.291 58.100 0.240 0.000 1.152 221 Y CB 1.855 40.449 38.460 0.223 0.000 1.215 221 Y HN 0.076 nan 8.280 nan 0.000 0.466 222 A N 2.625 125.698 122.820 0.421 0.000 2.271 222 A HA 0.453 4.774 4.320 0.001 0.000 0.317 222 A C -1.880 175.692 177.584 -0.019 0.000 1.245 222 A CA -0.481 51.679 52.037 0.205 0.000 0.857 222 A CB 0.036 19.064 19.000 0.047 0.000 1.175 222 A HN 0.806 nan 8.150 nan 0.000 0.512 223 W N 5.097 126.103 121.300 -0.491 0.000 2.362 223 W HA 0.645 5.305 4.660 0.000 0.000 0.316 223 W C -1.941 174.224 176.519 -0.590 0.000 1.024 223 W CA -0.784 56.079 57.345 -0.804 0.000 1.270 223 W CB 0.745 29.492 29.460 -1.188 0.000 1.273 223 W HN 0.533 nan 8.180 nan 0.000 0.424 224 L N 6.895 127.608 121.223 -0.849 0.000 2.354 224 L HA 0.543 4.883 4.340 0.001 0.000 0.269 224 L C -0.192 176.235 176.870 -0.738 0.000 1.005 224 L CA -1.023 53.350 54.840 -0.779 0.000 0.819 224 L CB 2.051 43.772 42.059 -0.563 0.000 1.311 224 L HN 0.472 nan 8.230 nan 0.000 0.423 225 D N -0.416 119.624 120.400 -0.600 0.000 2.527 225 D HA 0.263 4.903 4.640 0.001 0.000 0.233 225 D C -0.251 175.917 176.300 -0.220 0.000 1.063 225 D CA -0.432 53.362 54.000 -0.343 0.000 0.880 225 D CB 2.493 43.159 40.800 -0.224 0.000 1.457 225 D HN 0.548 nan 8.370 nan 0.000 0.475 226 T N -2.032 112.440 114.554 -0.137 0.000 3.293 226 T HA 0.373 4.723 4.350 0.001 0.000 0.276 226 T C 1.203 175.864 174.700 -0.065 0.000 1.003 226 T CA -0.227 61.810 62.100 -0.105 0.000 0.916 226 T CB -0.106 68.707 68.868 -0.091 0.000 1.134 226 T HN 0.484 nan 8.240 nan 0.000 0.530 227 G N 1.695 110.454 108.800 -0.070 0.000 2.985 227 G HA2 0.334 4.294 3.960 0.001 0.000 0.209 227 G HA3 0.334 4.294 3.960 0.001 0.000 0.209 227 G C 0.551 175.389 174.900 -0.103 0.000 1.165 227 G CA 0.387 45.449 45.100 -0.063 0.000 0.776 227 G HN 0.743 nan 8.290 nan 0.000 0.541 228 T N -4.698 109.788 114.554 -0.112 0.000 2.901 228 T HA 0.404 4.755 4.350 0.001 0.000 0.293 228 T C 0.791 175.442 174.700 -0.081 0.000 1.084 228 T CA -0.729 61.269 62.100 -0.170 0.000 1.008 228 T CB 1.797 70.584 68.868 -0.136 0.000 1.170 228 T HN 0.017 nan 8.240 nan 0.000 0.509 229 H N 0.939 119.991 119.070 -0.030 0.000 2.290 229 H HA -0.060 4.496 4.556 0.000 0.000 0.298 229 H C 1.588 176.899 175.328 -0.028 0.000 1.087 229 H CA 2.031 58.066 56.048 -0.022 0.000 1.291 229 H CB -0.323 29.431 29.762 -0.014 0.000 1.369 229 H HN 0.671 nan 8.280 nan 0.000 0.492 230 D N 0.268 120.727 120.400 0.098 0.000 2.092 230 D HA -0.136 4.504 4.640 0.001 0.000 0.193 230 D C 2.374 178.668 176.300 -0.010 0.000 0.994 230 D CA 1.982 56.000 54.000 0.030 0.000 0.828 230 D CB -0.419 40.386 40.800 0.007 0.000 0.963 230 D HN 0.433 nan 8.370 nan 0.000 0.450 231 S N 0.282 115.958 115.700 -0.040 0.000 2.423 231 S HA -0.109 4.362 4.470 0.001 0.000 0.231 231 S C 1.993 176.547 174.600 -0.078 0.000 1.014 231 S CA 0.451 58.602 58.200 -0.081 0.000 0.965 231 S CB -0.397 62.735 63.200 -0.114 0.000 0.785 231 S HN 0.203 nan 8.310 nan 0.000 0.495 232 L N 0.893 122.092 121.223 -0.040 0.000 2.093 232 L HA 0.222 4.562 4.340 0.001 0.000 0.208 232 L C 2.151 179.011 176.870 -0.017 0.000 1.085 232 L CA 1.383 56.205 54.840 -0.030 0.000 0.755 232 L CB -0.874 41.192 42.059 0.011 0.000 0.904 232 L HN 0.406 nan 8.230 nan 0.000 0.435 233 L N -0.343 120.880 121.223 -0.001 0.000 2.056 233 L HA -0.122 4.218 4.340 0.001 0.000 0.207 233 L C 2.334 179.198 176.870 -0.010 0.000 1.078 233 L CA 1.716 56.558 54.840 0.004 0.000 0.749 233 L CB -0.833 41.232 42.059 0.010 0.000 0.901 233 L HN 0.376 nan 8.230 nan 0.000 0.433 234 E N -0.183 120.002 120.200 -0.026 0.000 2.110 234 E HA -0.214 4.137 4.350 0.001 0.000 0.193 234 E C 2.120 178.705 176.600 -0.026 0.000 0.988 234 E CA 1.152 57.535 56.400 -0.028 0.000 0.804 234 E CB -0.250 29.417 29.700 -0.055 0.000 0.745 234 E HN 0.677 nan 8.360 nan 0.000 0.458 235 A N 1.313 124.089 122.820 -0.074 0.000 1.873 235 A HA -0.086 4.234 4.320 0.001 0.000 0.215 235 A C 2.476 180.049 177.584 -0.018 0.000 1.186 235 A CA 1.686 53.666 52.037 -0.094 0.000 0.616 235 A CB -1.193 17.702 19.000 -0.175 0.000 0.823 235 A HN 0.354 nan 8.150 nan 0.000 0.442 236 G N -0.610 108.185 108.800 -0.009 0.000 2.476 236 G HA2 -0.298 3.662 3.960 0.001 0.000 0.218 236 G HA3 -0.298 3.662 3.960 0.001 0.000 0.218 236 G C 1.597 176.471 174.900 -0.043 0.000 1.164 236 G CA 1.156 46.279 45.100 0.037 0.000 0.768 236 G HN 0.659 nan 8.290 nan 0.000 0.560 237 Q N -0.963 118.815 119.800 -0.038 0.000 2.124 237 Q HA -0.045 4.295 4.340 0.001 0.000 0.202 237 Q C 2.225 178.165 176.000 -0.099 0.000 0.977 237 Q CA 1.119 56.871 55.803 -0.086 0.000 0.850 237 Q CB -0.251 28.463 28.738 -0.040 0.000 0.901 237 Q HN 0.528 nan 8.270 nan 0.000 0.429 238 F N 1.184 121.031 119.950 -0.171 0.000 2.060 238 F HA -0.225 4.302 4.527 0.001 0.000 0.295 238 F C 1.898 177.564 175.800 -0.224 0.000 1.120 238 F CA 1.081 58.972 58.000 -0.182 0.000 1.205 238 F CB -0.069 38.832 39.000 -0.166 0.000 0.986 238 F HN -0.024 nan 8.300 nan 0.000 0.470 239 I N 0.834 121.391 120.570 -0.021 0.000 2.208 239 I HA -0.276 3.894 4.170 0.001 0.000 0.245 239 I C 2.731 178.675 176.117 -0.288 0.000 1.097 239 I CA 1.496 62.752 61.300 -0.073 0.000 1.363 239 I CB -2.219 35.866 38.000 0.142 0.000 1.051 239 I HN 0.250 nan 8.210 nan 0.000 0.413 240 A N 0.237 122.722 122.820 -0.558 0.000 1.902 240 A HA -0.200 4.120 4.320 0.001 0.000 0.217 240 A C 2.449 179.756 177.584 -0.462 0.000 1.181 240 A CA 2.416 53.879 52.037 -0.956 0.000 0.623 240 A CB -1.078 17.239 19.000 -1.138 0.000 0.818 240 A HN 0.410 nan 8.150 nan 0.000 0.443 241 T N 0.427 114.757 114.554 -0.375 0.000 2.708 241 T HA -0.083 4.267 4.350 0.001 0.000 0.266 241 T C 1.841 176.367 174.700 -0.289 0.000 1.037 241 T CA 1.484 63.403 62.100 -0.302 0.000 1.146 241 T CB -0.380 68.302 68.868 -0.310 0.000 0.865 241 T HN 0.362 nan 8.240 nan 0.000 0.435 242 L N 0.579 121.580 121.223 -0.369 0.000 1.994 242 L HA -0.103 4.237 4.340 0.001 0.000 0.208 242 L C 2.786 179.557 176.870 -0.166 0.000 1.071 242 L CA 1.550 56.202 54.840 -0.314 0.000 0.745 242 L CB -0.531 41.259 42.059 -0.448 0.000 0.892 242 L HN 0.324 nan 8.230 nan 0.000 0.431 243 E N 0.100 120.217 120.200 -0.138 0.000 2.072 243 E HA -0.190 4.161 4.350 0.001 0.000 0.191 243 E C 1.855 178.433 176.600 -0.036 0.000 0.985 243 E CA 1.397 57.767 56.400 -0.051 0.000 0.801 243 E CB -0.188 29.526 29.700 0.023 0.000 0.750 243 E HN 0.560 nan 8.360 nan 0.000 0.452 244 N N 0.439 119.101 118.700 -0.063 0.000 2.309 244 N HA -0.147 4.594 4.740 0.001 0.000 0.182 244 N C 1.813 177.298 175.510 -0.040 0.000 1.018 244 N CA 0.663 53.690 53.050 -0.038 0.000 0.876 244 N CB 0.026 38.483 38.487 -0.049 0.000 0.972 244 N HN -0.067 nan 8.380 nan 0.000 0.434 245 R N 1.383 121.845 120.500 -0.064 0.000 2.073 245 R HA 0.040 4.380 4.340 0.001 0.000 0.229 245 R C 1.695 177.983 176.300 -0.020 0.000 1.120 245 R CA 1.570 57.640 56.100 -0.050 0.000 0.967 245 R CB -0.121 30.135 30.300 -0.073 0.000 0.862 245 R HN 0.304 nan 8.270 nan 0.000 0.436 246 Q N -1.127 118.665 119.800 -0.014 0.000 2.250 246 Q HA 0.198 4.538 4.340 0.001 0.000 0.200 246 Q C 0.702 176.725 176.000 0.037 0.000 0.941 246 Q CA 0.641 56.455 55.803 0.017 0.000 0.872 246 Q CB 0.409 29.166 28.738 0.032 0.000 0.965 246 Q HN 0.562 nan 8.270 nan 0.000 0.480 247 G N 1.465 110.284 108.800 0.031 0.000 2.249 247 G HA2 -0.267 3.694 3.960 0.001 0.000 0.273 247 G HA3 -0.267 3.694 3.960 0.001 0.000 0.273 247 G C -0.280 174.684 174.900 0.106 0.000 1.036 247 G CA 0.296 45.428 45.100 0.053 0.000 0.824 247 G HN 0.183 nan 8.290 nan 0.000 0.504 248 L N -1.365 119.906 121.223 0.080 0.000 2.371 248 L HA 0.601 4.941 4.340 0.001 0.000 0.262 248 L C 0.343 177.172 176.870 -0.068 0.000 1.006 248 L CA -1.155 53.769 54.840 0.140 0.000 0.818 248 L CB 1.999 44.148 42.059 0.149 0.000 1.354 248 L HN -0.016 nan 8.230 nan 0.000 0.415 249 K N 0.906 121.163 120.400 -0.239 0.000 2.130 249 K HA 0.519 4.840 4.320 0.001 0.000 0.268 249 K C -1.062 175.527 176.600 -0.018 0.000 0.983 249 K CA -0.727 55.397 56.287 -0.271 0.000 0.893 249 K CB 2.347 34.410 32.500 -0.729 0.000 1.066 249 K HN 0.205 nan 8.250 nan 0.000 0.450 250 V N 2.206 122.153 119.914 0.055 0.000 2.461 250 V HA 0.222 4.342 4.120 0.001 0.000 0.275 250 V C 0.435 176.589 176.094 0.100 0.000 1.047 250 V CA -0.026 62.372 62.300 0.163 0.000 0.955 250 V CB 0.612 32.590 31.823 0.259 0.000 0.988 250 V HN 1.038 nan 8.190 nan 0.000 0.471 251 A N 3.404 126.283 122.820 0.100 0.000 2.800 251 A HA -0.201 4.119 4.320 0.001 0.000 0.292 251 A C 0.469 178.015 177.584 -0.062 0.000 1.474 251 A CA 0.531 52.574 52.037 0.010 0.000 0.744 251 A CB -1.895 17.068 19.000 -0.061 0.000 1.044 251 A HN 1.394 nan 8.150 nan 0.000 0.489 252 C N 0.626 119.913 119.300 -0.022 0.000 2.256 252 C HA 0.603 5.063 4.460 0.001 0.000 0.333 252 C C -0.119 174.780 174.990 -0.152 0.000 1.183 252 C CA -1.294 57.711 59.018 -0.022 0.000 1.692 252 C CB -0.184 27.540 27.740 -0.026 0.000 2.274 252 C HN 0.520 nan 8.230 nan 0.000 0.509 253 P HA -0.118 nan 4.420 nan 0.000 0.215 253 P C 1.181 178.096 177.300 -0.641 0.000 1.153 253 P CA 1.591 64.317 63.100 -0.624 0.000 0.853 253 P CB 0.230 31.122 31.700 -1.346 0.000 0.788 254 E N -0.406 119.386 120.200 -0.681 0.000 2.085 254 E HA -0.222 4.128 4.350 0.001 0.000 0.194 254 E C 2.046 178.561 176.600 -0.140 0.000 0.994 254 E CA 1.204 57.363 56.400 -0.402 0.000 0.801 254 E CB -0.616 28.966 29.700 -0.196 0.000 0.743 254 E HN 0.412 nan 8.360 nan 0.000 0.453 255 E N 0.643 120.786 120.200 -0.094 0.000 2.038 255 E HA -0.217 4.133 4.350 0.001 0.000 0.195 255 E C 2.045 178.637 176.600 -0.015 0.000 1.000 255 E CA 1.310 57.707 56.400 -0.006 0.000 0.803 255 E CB -0.146 29.584 29.700 0.050 0.000 0.750 255 E HN 0.240 nan 8.360 nan 0.000 0.448 256 I N 1.130 121.654 120.570 -0.076 0.000 2.208 256 I HA -0.291 3.879 4.170 0.001 0.000 0.245 256 I C 2.650 178.637 176.117 -0.216 0.000 1.097 256 I CA 1.137 62.360 61.300 -0.128 0.000 1.363 256 I CB -0.424 37.513 38.000 -0.106 0.000 1.051 256 I HN 0.222 nan 8.210 nan 0.000 0.413 257 A N 0.043 122.793 122.820 -0.116 0.000 1.933 257 A HA -0.280 4.041 4.320 0.001 0.000 0.218 257 A C 2.305 179.903 177.584 0.024 0.000 1.175 257 A CA 1.642 53.680 52.037 0.001 0.000 0.628 257 A CB -0.956 18.177 19.000 0.221 0.000 0.814 257 A HN 0.527 nan 8.150 nan 0.000 0.444 258 Y N 0.492 120.743 120.300 -0.082 0.000 2.220 258 Y HA -0.108 4.443 4.550 0.000 0.000 0.291 258 Y C 2.463 178.294 175.900 -0.116 0.000 1.129 258 Y CA 1.637 59.698 58.100 -0.065 0.000 1.161 258 Y CB -0.311 38.111 38.460 -0.064 0.000 0.997 258 Y HN 0.229 nan 8.280 nan 0.000 0.522 259 R N -0.276 120.100 120.500 -0.207 0.000 2.105 259 R HA -0.169 4.171 4.340 0.001 0.000 0.239 259 R C 1.853 177.940 176.300 -0.355 0.000 1.135 259 R CA 1.495 57.409 56.100 -0.311 0.000 0.967 259 R CB -0.265 29.917 30.300 -0.196 0.000 0.861 259 R HN 0.451 nan 8.270 nan 0.000 0.442 260 Q N 0.411 119.940 119.800 -0.451 0.000 2.451 260 Q HA 0.014 4.354 4.340 0.001 0.000 0.206 260 Q C 0.240 175.997 176.000 -0.406 0.000 0.947 260 Q CA 0.345 55.764 55.803 -0.639 0.000 0.937 260 Q CB 0.342 28.166 28.738 -1.524 0.000 1.025 260 Q HN 0.268 nan 8.270 nan 0.000 0.511 261 K N -1.607 118.651 120.400 -0.237 0.000 3.339 261 K HA -0.162 4.159 4.320 0.001 0.000 0.299 261 K C 0.191 176.916 176.600 0.209 0.000 1.270 261 K CA 0.524 56.785 56.287 -0.042 0.000 0.875 261 K CB -1.250 31.233 32.500 -0.029 0.000 1.298 261 K HN 0.227 nan 8.250 nan 0.000 0.485 262 W N 0.633 121.956 121.300 0.039 0.000 2.576 262 W HA 0.226 4.887 4.660 0.001 0.000 0.270 262 W C 1.251 177.829 176.519 0.099 0.000 1.255 262 W CA 0.519 57.906 57.345 0.070 0.000 1.314 262 W CB -0.132 29.379 29.460 0.085 0.000 1.101 262 W HN 0.216 nan 8.180 nan 0.000 0.595 263 I N -0.700 120.076 120.570 0.343 0.000 2.740 263 I HA 0.498 4.669 4.170 0.001 0.000 0.303 263 I C -0.303 175.978 176.117 0.272 0.000 1.044 263 I CA -1.209 60.256 61.300 0.276 0.000 1.064 263 I CB 2.038 40.207 38.000 0.281 0.000 1.249 263 I HN -0.259 nan 8.210 nan 0.000 0.433 264 D N 3.378 123.914 120.400 0.225 0.000 2.549 264 D HA 0.548 5.188 4.640 0.001 0.000 0.270 264 D C 1.073 177.527 176.300 0.257 0.000 1.181 264 D CA -0.380 53.766 54.000 0.242 0.000 1.070 264 D CB 1.189 42.079 40.800 0.150 0.000 1.154 264 D HN 0.661 nan 8.370 nan 0.000 0.602 265 A N -0.209 122.770 122.820 0.265 0.000 1.940 265 A HA 0.002 4.323 4.320 0.001 0.000 0.219 265 A C 2.137 179.731 177.584 0.017 0.000 1.176 265 A CA 2.357 54.468 52.037 0.123 0.000 0.631 265 A CB -1.439 17.646 19.000 0.142 0.000 0.814 265 A HN 0.666 nan 8.150 nan 0.000 0.446 266 A N -1.058 121.794 122.820 0.052 0.000 1.929 266 A HA -0.130 4.190 4.320 0.001 0.000 0.216 266 A C 2.101 179.706 177.584 0.035 0.000 1.176 266 A CA 1.521 53.578 52.037 0.034 0.000 0.628 266 A CB -0.442 18.584 19.000 0.043 0.000 0.816 266 A HN 0.630 nan 8.150 nan 0.000 0.444 267 Q N -1.089 118.748 119.800 0.062 0.000 2.050 267 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 267 Q C 2.070 178.105 176.000 0.060 0.000 0.980 267 Q CA 1.487 57.337 55.803 0.078 0.000 0.840 267 Q CB -0.294 28.517 28.738 0.121 0.000 0.898 267 Q HN 0.558 nan 8.270 nan 0.000 0.424 268 L N 1.098 122.323 121.223 0.003 0.000 2.046 268 L HA -0.202 4.138 4.340 0.001 0.000 0.208 268 L C 2.144 178.977 176.870 -0.061 0.000 1.077 268 L CA 2.062 56.859 54.840 -0.071 0.000 0.747 268 L CB -0.511 41.349 42.059 -0.331 0.000 0.896 268 L HN 0.158 nan 8.230 nan 0.000 0.432 269 E N -0.032 120.124 120.200 -0.073 0.000 2.118 269 E HA -0.293 4.058 4.350 0.001 0.000 0.195 269 E C 2.279 178.879 176.600 0.000 0.000 0.992 269 E CA 1.733 58.105 56.400 -0.047 0.000 0.804 269 E CB -0.265 29.411 29.700 -0.039 0.000 0.741 269 E HN 0.482 nan 8.360 nan 0.000 0.458 270 K N -0.349 120.064 120.400 0.022 0.000 2.211 270 K HA -0.046 4.274 4.320 0.001 0.000 0.203 270 K C 1.901 178.541 176.600 0.067 0.000 1.050 270 K CA 0.996 57.308 56.287 0.043 0.000 0.945 270 K CB -0.034 32.496 32.500 0.049 0.000 0.732 270 K HN 0.219 nan 8.250 nan 0.000 0.451 271 L N -0.220 121.055 121.223 0.088 0.000 2.240 271 L HA -0.016 4.324 4.340 0.001 0.000 0.211 271 L C 2.430 179.377 176.870 0.129 0.000 1.106 271 L CA 0.719 55.643 54.840 0.140 0.000 0.793 271 L CB -0.348 41.832 42.059 0.202 0.000 0.927 271 L HN 0.187 nan 8.230 nan 0.000 0.446 272 A N 0.400 123.268 122.820 0.081 0.000 1.930 272 A HA -0.097 4.224 4.320 0.001 0.000 0.217 272 A C 2.583 180.210 177.584 0.072 0.000 1.175 272 A CA 1.401 53.484 52.037 0.075 0.000 0.627 272 A CB -0.567 18.444 19.000 0.019 0.000 0.815 272 A HN 0.349 nan 8.150 nan 0.000 0.443 273 A N 0.837 123.690 122.820 0.054 0.000 1.873 273 A HA -0.187 4.134 4.320 0.001 0.000 0.219 273 A C 0.187 177.801 177.584 0.050 0.000 1.269 273 A CA 2.260 54.324 52.037 0.045 0.000 0.671 273 A CB -2.041 16.982 19.000 0.037 0.000 0.842 273 A HN 0.472 nan 8.150 nan 0.000 0.460 274 P HA 0.021 nan 4.420 nan 0.000 0.234 274 P C 0.677 178.012 177.300 0.058 0.000 1.167 274 P CA 0.794 63.924 63.100 0.050 0.000 0.763 274 P CB -0.086 31.644 31.700 0.050 0.000 0.835 275 L N -1.913 119.358 121.223 0.081 0.000 2.728 275 L HA 0.329 4.669 4.340 0.001 0.000 0.238 275 L C 2.129 179.053 176.870 0.089 0.000 1.143 275 L CA -0.030 54.866 54.840 0.094 0.000 0.937 275 L CB -0.490 41.660 42.059 0.151 0.000 1.225 275 L HN -0.153 nan 8.230 nan 0.000 0.507 276 A N 0.641 123.501 122.820 0.067 0.000 1.986 276 A HA -0.205 4.116 4.320 0.001 0.000 0.220 276 A C 2.224 179.837 177.584 0.049 0.000 1.171 276 A CA 1.567 53.637 52.037 0.054 0.000 0.640 276 A CB -0.191 18.831 19.000 0.038 0.000 0.811 276 A HN 0.271 nan 8.150 nan 0.000 0.451 277 K N 0.035 120.461 120.400 0.044 0.000 2.296 277 K HA -0.035 4.285 4.320 0.001 0.000 0.200 277 K C 0.299 176.923 176.600 0.040 0.000 1.048 277 K CA 0.826 57.134 56.287 0.035 0.000 0.966 277 K CB -0.339 32.176 32.500 0.026 0.000 0.754 277 K HN 0.874 nan 8.250 nan 0.000 0.466 278 N N -1.501 117.232 118.700 0.055 0.000 2.563 278 N HA 0.192 4.932 4.740 0.001 0.000 0.288 278 N C 1.223 176.785 175.510 0.087 0.000 1.246 278 N CA -0.270 52.816 53.050 0.061 0.000 0.946 278 N CB 0.112 38.630 38.487 0.053 0.000 1.213 278 N HN -0.173 nan 8.380 nan 0.000 0.578 279 G N -1.102 107.747 108.800 0.082 0.000 2.442 279 G HA2 -0.312 3.649 3.960 0.001 0.000 0.219 279 G HA3 -0.312 3.649 3.960 0.001 0.000 0.219 279 G C 0.994 175.977 174.900 0.139 0.000 1.141 279 G CA 0.721 45.874 45.100 0.089 0.000 0.763 279 G HN 0.639 nan 8.290 nan 0.000 0.554 280 Y N 1.445 121.769 120.300 0.040 0.000 2.220 280 Y HA 0.056 4.606 4.550 0.001 0.000 0.291 280 Y C 2.870 178.845 175.900 0.125 0.000 1.129 280 Y CA 1.425 59.570 58.100 0.076 0.000 1.161 280 Y CB -0.240 38.245 38.460 0.042 0.000 0.997 280 Y HN 0.162 nan 8.280 nan 0.000 0.522 281 G N -0.585 108.390 108.800 0.291 0.000 2.418 281 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 281 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 281 G C 1.379 176.342 174.900 0.106 0.000 1.158 281 G CA 0.944 46.156 45.100 0.187 0.000 0.771 281 G HN 0.444 nan 8.290 nan 0.000 0.545 282 Q N -1.113 118.748 119.800 0.101 0.000 2.124 282 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 282 Q C 2.198 178.229 176.000 0.052 0.000 0.977 282 Q CA 1.242 57.082 55.803 0.062 0.000 0.850 282 Q CB -0.289 28.486 28.738 0.063 0.000 0.901 282 Q HN 0.624 nan 8.270 nan 0.000 0.429 283 Y N 1.031 121.288 120.300 -0.071 0.000 2.181 283 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 283 Y C 1.677 177.493 175.900 -0.140 0.000 1.146 283 Y CA 1.322 59.347 58.100 -0.124 0.000 1.164 283 Y CB -0.112 38.214 38.460 -0.223 0.000 0.982 283 Y HN 0.017 nan 8.280 nan 0.000 0.515 284 L N -0.034 121.123 121.223 -0.110 0.000 2.046 284 L HA -0.235 4.105 4.340 0.001 0.000 0.208 284 L C 2.429 179.164 176.870 -0.225 0.000 1.077 284 L CA 1.571 56.292 54.840 -0.200 0.000 0.747 284 L CB -0.573 41.459 42.059 -0.045 0.000 0.896 284 L HN 0.153 nan 8.230 nan 0.000 0.432 285 K N 0.499 120.819 120.400 -0.133 0.000 2.063 285 K HA -0.186 4.135 4.320 0.001 0.000 0.208 285 K C 2.158 178.664 176.600 -0.156 0.000 1.048 285 K CA 1.520 57.735 56.287 -0.120 0.000 0.928 285 K CB -0.213 32.251 32.500 -0.060 0.000 0.713 285 K HN 0.411 nan 8.250 nan 0.000 0.442 286 R N 1.075 121.468 120.500 -0.178 0.000 2.120 286 R HA -0.063 4.278 4.340 0.001 0.000 0.234 286 R C 2.301 178.464 176.300 -0.228 0.000 1.123 286 R CA 0.974 56.966 56.100 -0.181 0.000 0.975 286 R CB -0.675 29.534 30.300 -0.153 0.000 0.866 286 R HN 0.127 nan 8.270 nan 0.000 0.446 287 L N 0.884 121.906 121.223 -0.335 0.000 2.187 287 L HA -0.153 4.188 4.340 0.001 0.000 0.213 287 L C 2.107 178.883 176.870 -0.156 0.000 1.100 287 L CA 1.015 55.687 54.840 -0.279 0.000 0.765 287 L CB -0.476 41.377 42.059 -0.342 0.000 0.904 287 L HN 0.188 nan 8.230 nan 0.000 0.437 288 L N -0.669 120.435 121.223 -0.197 0.000 2.201 288 L HA -0.125 4.215 4.340 0.001 0.000 0.212 288 L C 2.326 179.169 176.870 -0.045 0.000 1.105 288 L CA 1.651 56.419 54.840 -0.120 0.000 0.775 288 L CB -0.596 41.375 42.059 -0.146 0.000 0.913 288 L HN 0.396 nan 8.230 nan 0.000 0.440 289 T N -5.261 109.253 114.554 -0.068 0.000 3.003 289 T HA 0.115 4.465 4.350 0.001 0.000 0.261 289 T C 0.527 175.194 174.700 -0.056 0.000 1.003 289 T CA -0.359 61.712 62.100 -0.049 0.000 0.917 289 T CB 0.244 69.084 68.868 -0.047 0.000 1.084 289 T HN 0.157 nan 8.240 nan 0.000 0.522 290 E N 1.758 121.911 120.200 -0.079 0.000 2.175 290 E HA 0.373 4.723 4.350 0.001 0.000 0.278 290 E C -1.029 175.496 176.600 -0.124 0.000 0.969 290 E CA -0.493 55.851 56.400 -0.094 0.000 0.796 290 E CB 1.161 30.798 29.700 -0.106 0.000 1.104 290 E HN 0.093 nan 8.360 nan 0.000 0.395 291 T N 3.186 117.642 114.554 -0.163 0.000 2.761 291 T HA 0.267 4.617 4.350 0.001 0.000 0.296 291 T C -0.559 173.876 174.700 -0.441 0.000 0.934 291 T CA -0.372 61.557 62.100 -0.285 0.000 1.091 291 T CB 0.744 69.427 68.868 -0.308 0.000 0.896 291 T HN 0.177 nan 8.240 nan 0.000 0.515 292 V N 4.987 124.656 119.914 -0.409 0.000 2.483 292 V HA 0.401 4.522 4.120 0.001 0.000 0.297 292 V C -0.817 175.085 176.094 -0.320 0.000 1.027 292 V CA -1.021 61.084 62.300 -0.324 0.000 0.855 292 V CB 0.852 32.596 31.823 -0.131 0.000 0.995 292 V HN 0.807 nan 8.190 nan 0.000 0.424 293 Y N 0.000 120.302 120.300 0.004 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 293 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 293 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758