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 1l1n_1_B DATA FIRST_RESID 3 DATA SEQUENCE GFDYAVAMAK RNIVTATTSK GEFTMLGVHD NVAILPTHAS PGESIVIDGK DATA SEQUENCE EVEILDAKAL EDQAGTNLEI TIITLKRNEK FRDIRPHIPT QITETNDGVL DATA SEQUENCE IVNTSKYPNM YVPVGAVTEQ GYLNLGGRQT ARTLMYNFPT RAGQCGGVIT DATA SEQUENCE CTGKVIGMHV GGNGSHGFAA ALKRSYFT 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.910 174.900 0.017 0.000 0.946 3 G CA 0.000 45.122 45.100 0.036 0.000 0.502 4 F N 2.112 122.063 119.950 0.002 0.000 2.293 4 F HA 0.115 4.640 4.527 -0.002 0.000 0.300 4 F C 2.276 178.028 175.800 -0.080 0.000 1.086 4 F CA 1.690 59.654 58.000 -0.060 0.000 1.375 4 F CB 0.075 39.000 39.000 -0.125 0.000 1.045 4 F HN 0.139 nan 8.300 nan 0.000 0.516 5 D N -1.107 119.378 120.400 0.142 0.000 2.097 5 D HA -0.227 4.411 4.640 -0.002 0.000 0.197 5 D C 1.950 178.282 176.300 0.053 0.000 0.984 5 D CA 1.225 55.267 54.000 0.071 0.000 0.826 5 D CB -0.555 40.289 40.800 0.074 0.000 0.973 5 D HN 0.274 nan 8.370 nan 0.000 0.460 6 Y N 1.321 121.618 120.300 -0.006 0.000 2.145 6 Y HA -0.159 4.389 4.550 -0.003 0.000 0.286 6 Y C 2.164 178.052 175.900 -0.021 0.000 1.145 6 Y CA 1.660 59.746 58.100 -0.023 0.000 1.148 6 Y CB -0.532 37.913 38.460 -0.025 0.000 0.981 6 Y HN -0.045 nan 8.280 nan 0.000 0.507 7 A N -0.430 122.383 122.820 -0.012 0.000 1.865 7 A HA -0.195 4.123 4.320 -0.002 0.000 0.217 7 A C 2.371 179.981 177.584 0.043 0.000 1.191 7 A CA 2.345 54.382 52.037 0.000 0.000 0.623 7 A CB -1.423 17.649 19.000 0.120 0.000 0.826 7 A HN 0.337 nan 8.150 nan 0.000 0.444 8 V N -0.164 119.757 119.914 0.012 0.000 2.287 8 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 8 V C 3.066 179.135 176.094 -0.042 0.000 1.053 8 V CA 2.121 64.416 62.300 -0.008 0.000 1.027 8 V CB -1.294 30.453 31.823 -0.127 0.000 0.646 8 V HN 0.645 nan 8.190 nan 0.000 0.447 9 A N -0.792 121.954 122.820 -0.123 0.000 1.877 9 A HA -0.232 4.086 4.320 -0.002 0.000 0.216 9 A C 2.264 179.722 177.584 -0.210 0.000 1.186 9 A CA 2.126 54.073 52.037 -0.150 0.000 0.620 9 A CB -0.553 18.346 19.000 -0.167 0.000 0.822 9 A HN 0.400 nan 8.150 nan 0.000 0.443 10 M N 0.070 119.447 119.600 -0.373 0.000 2.065 10 M HA -0.182 4.297 4.480 -0.002 0.000 0.259 10 M C 2.358 178.544 176.300 -0.189 0.000 1.069 10 M CA 2.110 57.179 55.300 -0.386 0.000 1.110 10 M CB -1.092 31.155 32.600 -0.588 0.000 1.328 10 M HN 0.445 nan 8.290 nan 0.000 0.405 11 A N -0.245 122.508 122.820 -0.112 0.000 1.972 11 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 11 A C 2.227 179.803 177.584 -0.015 0.000 1.169 11 A CA 2.037 54.047 52.037 -0.046 0.000 0.635 11 A CB -0.746 18.271 19.000 0.029 0.000 0.810 11 A HN 0.610 nan 8.150 nan 0.000 0.446 12 K N -0.433 119.961 120.400 -0.010 0.000 2.032 12 K HA -0.169 4.149 4.320 -0.002 0.000 0.209 12 K C 2.108 178.713 176.600 0.009 0.000 1.048 12 K CA 1.741 58.031 56.287 0.005 0.000 0.927 12 K CB -0.117 32.378 32.500 -0.009 0.000 0.712 12 K HN 0.506 nan 8.250 nan 0.000 0.441 13 R N -0.970 119.525 120.500 -0.009 0.000 2.237 13 R HA 0.081 4.420 4.340 -0.002 0.000 0.195 13 R C 0.846 177.189 176.300 0.073 0.000 0.956 13 R CA 0.799 56.916 56.100 0.029 0.000 1.029 13 R CB 0.156 30.461 30.300 0.009 0.000 0.972 13 R HN 0.173 nan 8.270 nan 0.000 0.493 14 N N -0.384 118.309 118.700 -0.012 0.000 2.159 14 N HA 0.243 4.981 4.740 -0.002 0.000 0.217 14 N C -0.670 174.747 175.510 -0.155 0.000 1.223 14 N CA 0.024 53.015 53.050 -0.098 0.000 0.896 14 N CB 1.267 39.644 38.487 -0.184 0.000 1.064 14 N HN -0.034 nan 8.380 nan 0.000 0.518 15 I N 1.515 122.044 120.570 -0.067 0.000 2.404 15 I HA 0.456 4.624 4.170 -0.002 0.000 0.293 15 I C -0.307 175.813 176.117 0.005 0.000 0.992 15 I CA -1.064 60.196 61.300 -0.066 0.000 1.149 15 I CB 1.368 39.318 38.000 -0.083 0.000 1.315 15 I HN -0.231 nan 8.210 nan 0.000 0.446 16 V N 1.655 121.583 119.914 0.023 0.000 3.167 16 V HA 0.634 4.753 4.120 -0.002 0.000 0.310 16 V C -0.397 175.732 176.094 0.058 0.000 1.207 16 V CA -0.593 61.747 62.300 0.067 0.000 1.059 16 V CB 1.938 33.843 31.823 0.136 0.000 1.079 16 V HN 0.625 nan 8.190 nan 0.000 0.446 17 T N 2.013 116.606 114.554 0.064 0.000 2.767 17 T HA 0.811 5.160 4.350 -0.002 0.000 0.284 17 T C -0.085 174.667 174.700 0.087 0.000 0.973 17 T CA 0.263 62.404 62.100 0.068 0.000 0.996 17 T CB 1.108 70.004 68.868 0.047 0.000 0.927 17 T HN 1.390 nan 8.240 nan 0.000 0.456 18 A N 3.015 125.909 122.820 0.122 0.000 2.331 18 A HA 0.736 5.054 4.320 -0.002 0.000 0.320 18 A C 0.077 177.771 177.584 0.182 0.000 1.138 18 A CA -0.770 51.349 52.037 0.136 0.000 0.790 18 A CB 0.931 20.010 19.000 0.131 0.000 1.206 18 A HN 0.686 nan 8.150 nan 0.000 0.470 19 T N 2.259 116.896 114.554 0.137 0.000 2.779 19 T HA 0.658 5.006 4.350 -0.002 0.000 0.280 19 T C 0.478 175.268 174.700 0.149 0.000 0.987 19 T CA -0.031 62.157 62.100 0.146 0.000 0.966 19 T CB 1.261 70.177 68.868 0.080 0.000 0.933 19 T HN 0.982 nan 8.240 nan 0.000 0.442 20 T N -1.403 113.279 114.554 0.214 0.000 2.762 20 T HA 0.442 4.791 4.350 -0.002 0.000 0.272 20 T C 1.640 176.428 174.700 0.146 0.000 0.982 20 T CA -0.235 61.956 62.100 0.151 0.000 1.013 20 T CB 0.891 69.826 68.868 0.113 0.000 1.309 20 T HN 0.350 nan 8.240 nan 0.000 0.572 21 S N 0.100 115.864 115.700 0.108 0.000 2.447 21 S HA -0.030 4.438 4.470 -0.002 0.000 0.233 21 S C 1.546 176.220 174.600 0.124 0.000 1.006 21 S CA 0.203 58.458 58.200 0.092 0.000 0.957 21 S CB -0.459 62.779 63.200 0.064 0.000 0.773 21 S HN 0.605 nan 8.310 nan 0.000 0.507 22 K N 1.491 122.010 120.400 0.199 0.000 2.365 22 K HA 0.348 4.667 4.320 -0.002 0.000 0.197 22 K C 1.290 178.023 176.600 0.222 0.000 1.042 22 K CA 0.759 57.198 56.287 0.252 0.000 0.987 22 K CB -0.102 32.618 32.500 0.366 0.000 0.779 22 K HN 0.556 nan 8.250 nan 0.000 0.484 23 G N 0.811 109.740 108.800 0.215 0.000 2.302 23 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.276 23 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.276 23 G C -1.696 173.139 174.900 -0.108 0.000 1.316 23 G CA -0.934 44.154 45.100 -0.021 0.000 0.988 23 G HN 0.034 nan 8.290 nan 0.000 0.479 24 E N -0.562 119.447 120.200 -0.319 0.000 2.266 24 E HA 0.647 4.995 4.350 -0.002 0.000 0.277 24 E C -1.190 175.056 176.600 -0.590 0.000 1.018 24 E CA -0.145 56.115 56.400 -0.234 0.000 0.840 24 E CB 1.359 30.982 29.700 -0.128 0.000 1.082 24 E HN 0.288 nan 8.360 nan 0.000 0.395 25 F N -0.281 119.689 119.950 0.033 0.000 2.613 25 F HA 0.238 4.764 4.527 -0.002 0.000 0.310 25 F C 0.247 176.063 175.800 0.027 0.000 1.085 25 F CA -0.878 57.142 58.000 0.034 0.000 0.945 25 F CB 1.947 40.949 39.000 0.004 0.000 1.298 25 F HN 0.167 nan 8.300 nan 0.000 0.455 26 T N 3.180 117.851 114.554 0.195 0.000 2.907 26 T HA 0.485 4.833 4.350 -0.002 0.000 0.298 26 T C -0.491 174.273 174.700 0.107 0.000 1.017 26 T CA -0.147 62.017 62.100 0.106 0.000 1.118 26 T CB 0.617 69.516 68.868 0.051 0.000 0.948 26 T HN 0.576 nan 8.240 nan 0.000 0.531 27 M N 3.655 123.285 119.600 0.049 0.000 2.446 27 M HA 0.623 5.101 4.480 -0.002 0.000 0.294 27 M C -1.971 174.285 176.300 -0.072 0.000 1.158 27 M CA -1.113 54.193 55.300 0.011 0.000 0.899 27 M CB 1.708 34.329 32.600 0.035 0.000 1.687 27 M HN 0.495 nan 8.290 nan 0.000 0.455 28 L N 4.219 125.368 121.223 -0.123 0.000 2.287 28 L HA 0.783 5.122 4.340 -0.002 0.000 0.287 28 L C -0.228 176.384 176.870 -0.429 0.000 1.022 28 L CA 0.153 54.852 54.840 -0.235 0.000 0.814 28 L CB 1.529 43.486 42.059 -0.169 0.000 1.217 28 L HN 0.774 nan 8.230 nan 0.000 0.420 29 G N 3.923 112.233 108.800 -0.817 0.000 2.353 29 G HA2 0.459 4.418 3.960 -0.002 0.000 0.284 29 G HA3 0.459 4.418 3.960 -0.002 0.000 0.284 29 G C 0.406 174.837 174.900 -0.782 0.000 1.172 29 G CA -0.399 43.769 45.100 -1.552 0.000 0.854 29 G HN 0.592 nan 8.290 nan 0.000 0.485 30 V N 2.042 121.689 119.914 -0.445 0.000 2.795 30 V HA 0.237 4.356 4.120 -0.002 0.000 0.243 30 V C 0.633 176.770 176.094 0.072 0.000 1.069 30 V CA 1.676 63.847 62.300 -0.215 0.000 1.089 30 V CB -0.923 30.731 31.823 -0.281 0.000 0.756 30 V HN 1.046 nan 8.190 nan 0.000 0.471 31 H N -3.817 115.267 119.070 0.023 0.000 3.020 31 H HA 0.273 4.827 4.556 -0.003 0.000 0.303 31 H C -0.356 175.093 175.328 0.202 0.000 1.332 31 H CA -0.369 55.751 56.048 0.120 0.000 1.282 31 H CB 0.065 29.868 29.762 0.068 0.000 1.928 31 H HN -0.027 nan 8.280 nan 0.000 0.519 32 D N 1.043 121.522 120.400 0.131 0.000 3.910 32 D HA -0.305 4.334 4.640 -0.002 0.000 0.153 32 D C 0.448 176.739 176.300 -0.015 0.000 0.802 32 D CA 2.261 56.274 54.000 0.022 0.000 1.009 32 D CB -0.865 39.935 40.800 -0.001 0.000 0.453 32 D HN 0.866 nan 8.370 nan 0.000 0.422 33 N N 0.797 119.455 118.700 -0.070 0.000 2.275 33 N HA 0.178 4.916 4.740 -0.002 0.000 0.236 33 N C -0.462 175.071 175.510 0.038 0.000 1.154 33 N CA -0.011 53.022 53.050 -0.029 0.000 0.866 33 N CB 0.558 39.012 38.487 -0.055 0.000 1.093 33 N HN 0.120 nan 8.380 nan 0.000 0.515 34 V N 0.669 120.562 119.914 -0.035 0.000 2.394 34 V HA 0.807 4.925 4.120 -0.002 0.000 0.282 34 V C 0.249 176.353 176.094 0.017 0.000 1.031 34 V CA -0.721 61.549 62.300 -0.050 0.000 0.881 34 V CB 0.739 32.411 31.823 -0.252 0.000 0.982 34 V HN 0.500 nan 8.190 nan 0.000 0.451 35 A N 5.804 128.647 122.820 0.038 0.000 2.486 35 A HA 1.006 5.325 4.320 -0.002 0.000 0.289 35 A C -0.813 176.775 177.584 0.007 0.000 1.176 35 A CA -0.742 51.263 52.037 -0.054 0.000 0.757 35 A CB 1.842 20.839 19.000 -0.004 0.000 1.337 35 A HN 0.952 nan 8.150 nan 0.000 0.423 36 I N -2.008 118.550 120.570 -0.021 0.000 2.828 36 I HA 0.866 5.035 4.170 -0.002 0.000 0.302 36 I C -1.431 174.683 176.117 -0.006 0.000 1.101 36 I CA -0.891 60.431 61.300 0.036 0.000 1.031 36 I CB 1.939 40.011 38.000 0.121 0.000 1.231 36 I HN 0.560 nan 8.210 nan 0.000 0.427 37 L N 3.089 124.297 121.223 -0.026 0.000 2.469 37 L HA 0.609 4.948 4.340 -0.002 0.000 0.256 37 L C -2.694 174.103 176.870 -0.121 0.000 1.006 37 L CA -1.883 52.899 54.840 -0.096 0.000 0.832 37 L CB 3.345 45.294 42.059 -0.183 0.000 1.421 37 L HN 0.379 nan 8.230 nan 0.000 0.410 38 P HA 0.120 nan 4.420 nan 0.000 0.271 38 P C 0.234 177.390 177.300 -0.240 0.000 1.216 38 P CA -0.111 62.887 63.100 -0.169 0.000 0.776 38 P CB 0.774 32.297 31.700 -0.295 0.000 0.881 39 T N 0.838 115.337 114.554 -0.092 0.000 2.759 39 T HA -0.210 4.139 4.350 -0.002 0.000 0.269 39 T C 1.470 176.125 174.700 -0.076 0.000 1.042 39 T CA 1.590 63.646 62.100 -0.074 0.000 1.140 39 T CB -0.928 67.930 68.868 -0.017 0.000 0.864 39 T HN 0.629 nan 8.240 nan 0.000 0.455 40 H N 0.717 119.743 119.070 -0.074 0.000 2.561 40 H HA 0.313 4.867 4.556 -0.003 0.000 0.278 40 H C 2.046 177.308 175.328 -0.110 0.000 1.014 40 H CA 0.810 56.829 56.048 -0.049 0.000 1.211 40 H CB -0.360 29.409 29.762 0.011 0.000 1.365 40 H HN 0.380 nan 8.280 nan 0.000 0.594 41 A N 0.863 123.308 122.820 -0.625 0.000 1.969 41 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 41 A C 1.559 178.924 177.584 -0.365 0.000 1.169 41 A CA 0.951 52.443 52.037 -0.909 0.000 0.635 41 A CB -0.468 17.738 19.000 -1.324 0.000 0.810 41 A HN 0.458 nan 8.150 nan 0.000 0.445 42 S N -0.323 115.244 115.700 -0.222 0.000 3.791 42 S HA -0.080 4.389 4.470 -0.002 0.000 0.393 42 S C -2.406 172.146 174.600 -0.080 0.000 0.936 42 S CA 0.363 58.505 58.200 -0.097 0.000 1.234 42 S CB -1.060 62.123 63.200 -0.028 0.000 0.891 42 S HN 0.606 nan 8.310 nan 0.000 0.519 43 P HA 0.331 nan 4.420 nan 0.000 0.276 43 P C 1.049 178.333 177.300 -0.027 0.000 1.243 43 P CA 0.098 63.164 63.100 -0.057 0.000 0.768 43 P CB 0.712 32.374 31.700 -0.064 0.000 0.856 44 G N 3.656 112.451 108.800 -0.009 0.000 2.935 44 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.157 44 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.157 44 G C 0.874 175.774 174.900 -0.000 0.000 1.712 44 G CA 0.104 45.203 45.100 -0.002 0.000 1.071 44 G HN 0.595 nan 8.290 nan 0.000 0.539 45 E N -1.093 119.109 120.200 0.004 0.000 2.285 45 E HA 0.147 4.496 4.350 -0.002 0.000 0.194 45 E C 0.886 177.489 176.600 0.006 0.000 0.997 45 E CA 0.884 57.286 56.400 0.004 0.000 0.845 45 E CB 0.020 29.723 29.700 0.004 0.000 0.782 45 E HN 0.351 nan 8.360 nan 0.000 0.491 46 S N -0.495 115.211 115.700 0.009 0.000 2.638 46 S HA 0.626 5.094 4.470 -0.002 0.000 0.274 46 S C -0.880 173.730 174.600 0.017 0.000 1.157 46 S CA -1.067 57.140 58.200 0.011 0.000 0.826 46 S CB 1.826 65.033 63.200 0.011 0.000 1.139 46 S HN 0.233 nan 8.310 nan 0.000 0.474 47 I N 0.713 121.297 120.570 0.022 0.000 2.894 47 I HA 0.585 4.754 4.170 -0.002 0.000 0.302 47 I C -1.591 174.548 176.117 0.037 0.000 1.188 47 I CA -1.250 60.070 61.300 0.033 0.000 1.014 47 I CB 2.248 40.269 38.000 0.034 0.000 1.242 47 I HN 0.635 nan 8.210 nan 0.000 0.430 48 V N 7.195 127.137 119.914 0.046 0.000 2.334 48 V HA 0.350 4.468 4.120 -0.002 0.000 0.267 48 V C 0.114 176.239 176.094 0.051 0.000 1.040 48 V CA -0.214 62.111 62.300 0.041 0.000 0.866 48 V CB 0.701 32.547 31.823 0.039 0.000 1.019 48 V HN 0.354 nan 8.190 nan 0.000 0.468 49 I N 4.510 125.107 120.570 0.045 0.000 2.312 49 I HA 0.329 4.498 4.170 -0.002 0.000 0.290 49 I C 0.064 176.207 176.117 0.043 0.000 1.008 49 I CA -0.460 60.874 61.300 0.057 0.000 1.226 49 I CB 0.990 39.028 38.000 0.063 0.000 1.371 49 I HN 0.580 nan 8.210 nan 0.000 0.468 50 D N 6.263 126.691 120.400 0.046 0.000 2.740 50 D HA -0.203 4.435 4.640 -0.002 0.000 0.231 50 D C 1.068 177.381 176.300 0.022 0.000 1.194 50 D CA 1.532 55.553 54.000 0.034 0.000 0.673 50 D CB -0.702 40.119 40.800 0.035 0.000 0.995 50 D HN 1.120 nan 8.370 nan 0.000 0.411 51 G N -0.142 108.670 108.800 0.021 0.000 2.358 51 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.224 51 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.224 51 G C 0.264 175.172 174.900 0.012 0.000 1.073 51 G CA 0.650 45.758 45.100 0.014 0.000 0.635 51 G HN 0.760 nan 8.290 nan 0.000 0.509 52 K N 0.950 121.358 120.400 0.012 0.000 2.203 52 K HA 0.734 5.053 4.320 -0.002 0.000 0.251 52 K C -0.501 176.106 176.600 0.011 0.000 0.944 52 K CA -0.961 55.331 56.287 0.008 0.000 0.829 52 K CB 2.171 34.671 32.500 0.001 0.000 1.125 52 K HN 0.118 nan 8.250 nan 0.000 0.430 53 E N 1.814 122.020 120.200 0.010 0.000 2.366 53 E HA 0.084 4.433 4.350 -0.002 0.000 0.266 53 E C -0.594 176.010 176.600 0.007 0.000 1.015 53 E CA -0.094 56.313 56.400 0.011 0.000 0.906 53 E CB 1.236 30.942 29.700 0.010 0.000 0.979 53 E HN 0.326 nan 8.360 nan 0.000 0.443 54 V N 3.465 123.385 119.914 0.010 0.000 2.735 54 V HA 0.191 4.309 4.120 -0.002 0.000 0.310 54 V C 0.120 176.218 176.094 0.007 0.000 1.061 54 V CA -0.978 61.325 62.300 0.004 0.000 0.913 54 V CB 2.225 34.051 31.823 0.005 0.000 1.005 54 V HN 0.518 nan 8.190 nan 0.000 0.428 55 E N 3.023 123.224 120.200 0.002 0.000 2.301 55 E HA 0.476 4.824 4.350 -0.002 0.000 0.275 55 E C -0.747 175.856 176.600 0.005 0.000 1.030 55 E CA -0.336 56.066 56.400 0.003 0.000 0.852 55 E CB 2.170 31.870 29.700 0.001 0.000 1.060 55 E HN 0.507 nan 8.360 nan 0.000 0.401 56 I N 4.359 124.933 120.570 0.006 0.000 2.304 56 I HA 0.051 4.220 4.170 -0.002 0.000 0.291 56 I C 1.557 177.677 176.117 0.005 0.000 1.018 56 I CA -0.218 61.086 61.300 0.007 0.000 1.260 56 I CB 0.785 38.788 38.000 0.005 0.000 1.390 56 I HN 0.370 nan 8.210 nan 0.000 0.475 57 L N 4.012 125.239 121.223 0.006 0.000 2.179 57 L HA 0.080 4.419 4.340 -0.002 0.000 0.208 57 L C 0.212 177.085 176.870 0.006 0.000 1.096 57 L CA 1.080 55.923 54.840 0.005 0.000 0.779 57 L CB -0.141 41.922 42.059 0.005 0.000 0.922 57 L HN 0.658 nan 8.230 nan 0.000 0.443 58 D N -0.970 119.435 120.400 0.008 0.000 2.927 58 D HA 0.511 5.150 4.640 -0.002 0.000 0.219 58 D C -1.317 174.986 176.300 0.006 0.000 1.248 58 D CA -0.205 53.799 54.000 0.007 0.000 0.861 58 D CB 1.916 42.724 40.800 0.012 0.000 1.677 58 D HN 0.024 nan 8.370 nan 0.000 0.511 59 A N 3.703 126.522 122.820 -0.002 0.000 2.409 59 A HA 0.537 4.856 4.320 -0.002 0.000 0.300 59 A C -0.759 176.816 177.584 -0.015 0.000 1.273 59 A CA -0.777 51.255 52.037 -0.008 0.000 0.774 59 A CB 0.708 19.698 19.000 -0.016 0.000 1.144 59 A HN 0.350 nan 8.150 nan 0.000 0.472 60 K N 2.678 123.069 120.400 -0.016 0.000 2.316 60 K HA 0.631 4.949 4.320 -0.002 0.000 0.267 60 K C -0.209 176.361 176.600 -0.050 0.000 1.025 60 K CA -0.348 55.921 56.287 -0.030 0.000 0.896 60 K CB 1.064 33.548 32.500 -0.026 0.000 1.124 60 K HN 0.740 nan 8.250 nan 0.000 0.451 61 A N 5.901 128.688 122.820 -0.055 0.000 2.320 61 A HA 0.344 4.663 4.320 -0.002 0.000 0.287 61 A C -0.192 177.334 177.584 -0.097 0.000 1.181 61 A CA -0.685 51.311 52.037 -0.068 0.000 0.831 61 A CB 0.212 19.181 19.000 -0.051 0.000 1.102 61 A HN 0.786 nan 8.150 nan 0.000 0.513 62 L N 2.270 123.408 121.223 -0.142 0.000 2.417 62 L HA 0.426 4.764 4.340 -0.002 0.000 0.268 62 L C 0.465 177.242 176.870 -0.155 0.000 1.158 62 L CA 0.125 54.841 54.840 -0.208 0.000 0.819 62 L CB 0.714 42.541 42.059 -0.388 0.000 1.112 62 L HN 0.781 nan 8.230 nan 0.000 0.458 63 E N 0.351 120.467 120.200 -0.140 0.000 2.413 63 E HA 0.203 4.552 4.350 -0.002 0.000 0.277 63 E C -1.525 175.037 176.600 -0.064 0.000 0.958 63 E CA -0.813 55.539 56.400 -0.079 0.000 0.779 63 E CB 2.391 32.062 29.700 -0.049 0.000 1.278 63 E HN 0.644 nan 8.360 nan 0.000 0.456 64 D N 0.205 120.594 120.400 -0.018 0.000 2.478 64 D HA 0.091 4.730 4.640 -0.002 0.000 0.269 64 D C 1.042 177.350 176.300 0.013 0.000 1.232 64 D CA 0.042 54.048 54.000 0.009 0.000 1.059 64 D CB 0.040 40.869 40.800 0.048 0.000 1.104 64 D HN 0.485 nan 8.370 nan 0.000 0.566 65 Q N -0.729 119.086 119.800 0.024 0.000 2.297 65 Q HA 0.075 4.413 4.340 -0.002 0.000 0.208 65 Q C 1.980 177.990 176.000 0.017 0.000 0.981 65 Q CA 2.116 57.930 55.803 0.018 0.000 0.876 65 Q CB -1.028 27.724 28.738 0.022 0.000 0.921 65 Q HN 0.725 nan 8.270 nan 0.000 0.446 66 A N -1.175 121.662 122.820 0.028 0.000 2.275 66 A HA 0.502 4.820 4.320 -0.002 0.000 0.212 66 A C 1.931 179.521 177.584 0.010 0.000 1.201 66 A CA 1.014 53.061 52.037 0.017 0.000 0.843 66 A CB -0.406 18.606 19.000 0.021 0.000 0.873 66 A HN 1.703 nan 8.150 nan 0.000 0.492 67 G N -0.826 107.980 108.800 0.010 0.000 2.143 67 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.248 67 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.248 67 G C 0.288 175.192 174.900 0.007 0.000 0.991 67 G CA 0.456 45.557 45.100 0.001 0.000 0.689 67 G HN 0.578 nan 8.290 nan 0.000 0.522 68 T N 0.829 115.401 114.554 0.030 0.000 2.817 68 T HA 0.343 4.691 4.350 -0.002 0.000 0.293 68 T C 0.681 175.393 174.700 0.020 0.000 0.964 68 T CA -0.275 61.850 62.100 0.042 0.000 1.085 68 T CB 0.726 69.662 68.868 0.114 0.000 0.921 68 T HN 0.413 nan 8.240 nan 0.000 0.502 69 N N 2.186 120.889 118.700 0.006 0.000 2.412 69 N HA 0.035 4.773 4.740 -0.002 0.000 0.258 69 N C 0.990 176.490 175.510 -0.017 0.000 1.236 69 N CA -0.296 52.745 53.050 -0.014 0.000 0.882 69 N CB 0.508 38.989 38.487 -0.009 0.000 1.066 69 N HN 0.523 nan 8.380 nan 0.000 0.465 70 L N 1.941 123.136 121.223 -0.047 0.000 2.529 70 L HA 0.048 4.387 4.340 -0.002 0.000 0.223 70 L C 0.841 177.699 176.870 -0.020 0.000 1.113 70 L CA 0.208 55.020 54.840 -0.048 0.000 0.861 70 L CB -0.187 41.800 42.059 -0.120 0.000 1.012 70 L HN 0.682 nan 8.230 nan 0.000 0.461 71 E N 0.407 120.598 120.200 -0.016 0.000 3.413 71 E HA -0.231 4.118 4.350 -0.002 0.000 0.300 71 E C -0.248 176.360 176.600 0.012 0.000 0.891 71 E CA 0.574 56.984 56.400 0.018 0.000 1.050 71 E CB -1.506 28.226 29.700 0.054 0.000 1.534 71 E HN 0.476 nan 8.360 nan 0.000 0.436 72 I N 0.844 121.398 120.570 -0.026 0.000 2.362 72 I HA 0.301 4.470 4.170 -0.002 0.000 0.289 72 I C 0.011 176.096 176.117 -0.053 0.000 0.994 72 I CA -0.580 60.708 61.300 -0.020 0.000 1.158 72 I CB 1.895 39.875 38.000 -0.034 0.000 1.315 72 I HN -0.098 nan 8.210 nan 0.000 0.451 73 T N 7.221 121.752 114.554 -0.037 0.000 2.770 73 T HA 0.521 4.869 4.350 -0.002 0.000 0.283 73 T C 0.035 174.734 174.700 -0.001 0.000 0.988 73 T CA -0.340 61.735 62.100 -0.041 0.000 0.957 73 T CB 0.733 69.564 68.868 -0.060 0.000 0.930 73 T HN 0.266 nan 8.240 nan 0.000 0.443 74 I N 5.757 126.335 120.570 0.014 0.000 2.337 74 I HA 0.381 4.550 4.170 -0.002 0.000 0.291 74 I C 0.488 176.632 176.117 0.045 0.000 1.046 74 I CA -0.615 60.730 61.300 0.075 0.000 1.324 74 I CB 0.486 38.541 38.000 0.093 0.000 1.409 74 I HN 0.548 nan 8.210 nan 0.000 0.494 75 I N 2.676 123.274 120.570 0.046 0.000 2.412 75 I HA 0.504 4.673 4.170 -0.002 0.000 0.296 75 I C -0.461 175.681 176.117 0.043 0.000 0.987 75 I CA -0.300 61.019 61.300 0.031 0.000 1.180 75 I CB 1.882 39.892 38.000 0.017 0.000 1.340 75 I HN 0.311 nan 8.210 nan 0.000 0.455 76 T N 7.656 122.229 114.554 0.032 0.000 2.758 76 T HA 0.559 4.908 4.350 -0.002 0.000 0.285 76 T C -0.036 174.676 174.700 0.020 0.000 0.981 76 T CA -0.374 61.741 62.100 0.025 0.000 0.965 76 T CB 0.970 69.851 68.868 0.021 0.000 0.927 76 T HN 0.406 nan 8.240 nan 0.000 0.448 77 L N 2.847 124.083 121.223 0.021 0.000 2.343 77 L HA 0.519 4.857 4.340 -0.002 0.000 0.275 77 L C 0.747 177.611 176.870 -0.010 0.000 1.056 77 L CA -0.861 53.986 54.840 0.011 0.000 0.804 77 L CB 1.030 43.103 42.059 0.022 0.000 1.203 77 L HN 0.404 nan 8.230 nan 0.000 0.440 78 K N 4.259 124.653 120.400 -0.011 0.000 2.184 78 K HA 0.297 4.615 4.320 -0.002 0.000 0.259 78 K C -0.859 175.723 176.600 -0.030 0.000 1.119 78 K CA -0.392 55.884 56.287 -0.017 0.000 0.991 78 K CB 0.120 32.614 32.500 -0.010 0.000 1.522 78 K HN 0.656 nan 8.250 nan 0.000 0.405 79 R N 2.003 122.473 120.500 -0.049 0.000 2.566 79 R HA 0.239 4.578 4.340 -0.002 0.000 0.271 79 R C -0.597 175.652 176.300 -0.085 0.000 1.071 79 R CA -0.862 55.195 56.100 -0.071 0.000 0.915 79 R CB 0.603 30.843 30.300 -0.101 0.000 1.228 79 R HN 0.195 nan 8.270 nan 0.000 0.449 80 N N 1.091 119.745 118.700 -0.077 0.000 2.354 80 N HA -0.089 4.650 4.740 -0.002 0.000 0.179 80 N C -0.349 175.099 175.510 -0.103 0.000 1.021 80 N CA 0.689 53.695 53.050 -0.073 0.000 0.887 80 N CB 0.209 38.666 38.487 -0.051 0.000 0.974 80 N HN 0.621 nan 8.380 nan 0.000 0.437 81 E N 1.926 122.042 120.200 -0.139 0.000 2.383 81 E HA -0.010 4.338 4.350 -0.002 0.000 0.257 81 E C -0.519 175.909 176.600 -0.287 0.000 1.079 81 E CA 0.351 56.638 56.400 -0.189 0.000 0.934 81 E CB 0.341 29.914 29.700 -0.212 0.000 0.978 81 E HN 0.054 nan 8.360 nan 0.000 0.462 82 K N 3.801 124.076 120.400 -0.209 0.000 2.201 82 K HA 0.209 4.527 4.320 -0.002 0.000 0.278 82 K C -0.524 175.979 176.600 -0.162 0.000 1.027 82 K CA -0.597 55.579 56.287 -0.185 0.000 0.909 82 K CB 0.778 33.243 32.500 -0.058 0.000 1.062 82 K HN 0.293 nan 8.250 nan 0.000 0.465 83 F N 1.763 121.701 119.950 -0.019 0.000 2.410 83 F HA 0.167 4.692 4.527 -0.003 0.000 0.334 83 F C 1.375 177.179 175.800 0.007 0.000 1.134 83 F CA -0.332 57.659 58.000 -0.015 0.000 1.227 83 F CB 0.420 39.404 39.000 -0.027 0.000 1.194 83 F HN 0.309 nan 8.300 nan 0.000 0.571 84 R N 1.801 122.439 120.500 0.230 0.000 2.491 84 R HA 0.023 4.362 4.340 -0.002 0.000 0.283 84 R C -0.708 175.669 176.300 0.129 0.000 1.072 84 R CA -0.583 55.593 56.100 0.128 0.000 1.048 84 R CB 0.357 30.700 30.300 0.071 0.000 0.983 84 R HN 0.583 nan 8.270 nan 0.000 0.450 85 D N 5.228 125.702 120.400 0.124 0.000 2.342 85 D HA -0.018 4.620 4.640 -0.002 0.000 0.260 85 D C 1.006 177.357 176.300 0.085 0.000 1.278 85 D CA -0.106 53.968 54.000 0.124 0.000 0.910 85 D CB 0.336 41.202 40.800 0.110 0.000 1.079 85 D HN 0.604 nan 8.370 nan 0.000 0.496 86 I N 0.811 121.412 120.570 0.052 0.000 3.904 86 I HA 0.212 4.380 4.170 -0.002 0.000 0.333 86 I C 1.454 177.618 176.117 0.079 0.000 1.361 86 I CA -0.588 60.752 61.300 0.068 0.000 1.116 86 I CB 0.195 38.184 38.000 -0.019 0.000 1.028 86 I HN 0.058 nan 8.210 nan 0.000 0.398 87 R N 1.816 122.330 120.500 0.023 0.000 2.105 87 R HA -0.062 4.277 4.340 -0.002 0.000 0.239 87 R C -0.524 175.791 176.300 0.026 0.000 1.135 87 R CA 1.716 57.815 56.100 -0.002 0.000 0.967 87 R CB -1.506 28.770 30.300 -0.039 0.000 0.861 87 R HN 0.403 nan 8.270 nan 0.000 0.442 88 P HA -0.128 nan 4.420 nan 0.000 0.222 88 P C 0.387 177.590 177.300 -0.161 0.000 1.147 88 P CA 1.193 64.260 63.100 -0.055 0.000 0.790 88 P CB 0.053 31.718 31.700 -0.058 0.000 0.780 89 H N -1.794 117.283 119.070 0.012 0.000 2.539 89 H HA 0.208 4.763 4.556 -0.003 0.000 0.269 89 H C 0.660 175.988 175.328 0.000 0.000 0.980 89 H CA 0.093 56.154 56.048 0.021 0.000 1.152 89 H CB 0.241 30.072 29.762 0.115 0.000 1.407 89 H HN 0.209 nan 8.280 nan 0.000 0.564 90 I N 4.220 124.828 120.570 0.063 0.000 2.321 90 I HA 0.159 4.327 4.170 -0.002 0.000 0.291 90 I C -1.995 174.125 176.117 0.004 0.000 0.998 90 I CA -2.066 59.258 61.300 0.040 0.000 1.227 90 I CB 1.787 39.815 38.000 0.046 0.000 1.368 90 I HN -0.127 nan 8.210 nan 0.000 0.466 91 P HA 0.010 nan 4.420 nan 0.000 0.270 91 P C 0.551 177.821 177.300 -0.051 0.000 1.223 91 P CA -0.065 63.012 63.100 -0.038 0.000 0.785 91 P CB 0.670 32.347 31.700 -0.038 0.000 0.923 92 T N -1.920 112.599 114.554 -0.057 0.000 3.067 92 T HA 0.038 4.386 4.350 -0.002 0.000 0.257 92 T C 0.738 175.386 174.700 -0.087 0.000 1.105 92 T CA 0.542 62.600 62.100 -0.069 0.000 1.104 92 T CB -0.058 68.778 68.868 -0.052 0.000 0.925 92 T HN 0.458 nan 8.240 nan 0.000 0.498 93 Q N 0.193 119.950 119.800 -0.073 0.000 2.433 93 Q HA 0.544 4.882 4.340 -0.002 0.000 0.279 93 Q C -0.926 175.037 176.000 -0.061 0.000 1.105 93 Q CA -1.077 54.685 55.803 -0.068 0.000 0.815 93 Q CB 2.745 31.456 28.738 -0.045 0.000 1.403 93 Q HN 0.392 nan 8.270 nan 0.000 0.435 94 I N 1.142 121.680 120.570 -0.053 0.000 2.741 94 I HA 0.015 4.183 4.170 -0.002 0.000 0.288 94 I C -0.905 175.202 176.117 -0.016 0.000 1.192 94 I CA 0.881 62.163 61.300 -0.030 0.000 1.426 94 I CB 0.445 38.435 38.000 -0.016 0.000 1.367 94 I HN 0.476 nan 8.210 nan 0.000 0.563 95 T N 7.016 121.566 114.554 -0.007 0.000 2.797 95 T HA 0.379 4.728 4.350 -0.002 0.000 0.279 95 T C -0.452 174.253 174.700 0.009 0.000 0.991 95 T CA -0.500 61.597 62.100 -0.006 0.000 0.979 95 T CB 1.338 70.195 68.868 -0.017 0.000 0.943 95 T HN 0.627 nan 8.240 nan 0.000 0.444 96 E N 0.953 121.158 120.200 0.010 0.000 2.239 96 E HA 0.707 5.056 4.350 -0.002 0.000 0.261 96 E C -0.335 176.269 176.600 0.006 0.000 1.016 96 E CA -0.749 55.664 56.400 0.022 0.000 0.882 96 E CB 1.676 31.392 29.700 0.027 0.000 1.190 96 E HN 0.494 nan 8.360 nan 0.000 0.415 97 T N -0.022 114.537 114.554 0.009 0.000 2.885 97 T HA 0.187 4.536 4.350 -0.002 0.000 0.322 97 T C -0.358 174.342 174.700 -0.000 0.000 1.387 97 T CA -0.645 61.450 62.100 -0.008 0.000 1.041 97 T CB 0.923 69.772 68.868 -0.031 0.000 1.287 97 T HN 0.383 nan 8.240 nan 0.000 0.491 98 N N 1.542 120.239 118.700 -0.005 0.000 2.424 98 N HA 0.080 4.818 4.740 -0.002 0.000 0.178 98 N C -0.555 174.950 175.510 -0.007 0.000 1.060 98 N CA 0.511 53.563 53.050 0.003 0.000 0.901 98 N CB 0.359 38.850 38.487 0.006 0.000 0.979 98 N HN 0.573 nan 8.380 nan 0.000 0.451 99 D N -0.206 120.177 120.400 -0.028 0.000 2.375 99 D HA 0.366 5.005 4.640 -0.002 0.000 0.259 99 D C -0.660 175.585 176.300 -0.092 0.000 1.235 99 D CA -0.248 53.724 54.000 -0.046 0.000 0.924 99 D CB 0.760 41.541 40.800 -0.031 0.000 1.143 99 D HN 0.036 nan 8.370 nan 0.000 0.529 100 G N 0.905 109.630 108.800 -0.125 0.000 2.400 100 G HA2 0.558 4.516 3.960 -0.002 0.000 0.333 100 G HA3 0.558 4.516 3.960 -0.002 0.000 0.333 100 G C -0.807 173.933 174.900 -0.268 0.000 1.143 100 G CA -0.520 44.467 45.100 -0.189 0.000 0.914 100 G HN 0.294 nan 8.290 nan 0.000 0.480 101 V N 2.346 122.083 119.914 -0.294 0.000 2.448 101 V HA 0.347 4.466 4.120 -0.002 0.000 0.295 101 V C -0.370 175.525 176.094 -0.331 0.000 1.025 101 V CA -0.771 61.317 62.300 -0.353 0.000 0.859 101 V CB 1.426 32.981 31.823 -0.447 0.000 0.988 101 V HN 0.683 nan 8.190 nan 0.000 0.431 102 L N 7.290 128.276 121.223 -0.395 0.000 2.260 102 L HA 0.573 4.912 4.340 -0.002 0.000 0.289 102 L C -0.392 176.265 176.870 -0.356 0.000 1.057 102 L CA 0.443 55.033 54.840 -0.417 0.000 0.811 102 L CB 0.577 42.269 42.059 -0.612 0.000 1.184 102 L HN 0.529 nan 8.230 nan 0.000 0.429 103 I N 6.206 126.578 120.570 -0.330 0.000 2.312 103 I HA 0.387 4.556 4.170 -0.002 0.000 0.290 103 I C -0.600 175.318 176.117 -0.331 0.000 1.008 103 I CA -0.635 60.400 61.300 -0.441 0.000 1.226 103 I CB 1.409 39.168 38.000 -0.402 0.000 1.371 103 I HN 0.292 nan 8.210 nan 0.000 0.468 104 V N 5.482 125.196 119.914 -0.334 0.000 2.628 104 V HA 0.469 4.588 4.120 -0.002 0.000 0.306 104 V C -0.377 175.637 176.094 -0.134 0.000 1.045 104 V CA -0.638 61.551 62.300 -0.186 0.000 0.905 104 V CB 2.065 33.783 31.823 -0.175 0.000 0.997 104 V HN 0.742 nan 8.190 nan 0.000 0.436 105 N N 2.371 121.041 118.700 -0.049 0.000 2.685 105 N HA 0.427 5.166 4.740 -0.002 0.000 0.252 105 N C -0.641 174.884 175.510 0.025 0.000 1.261 105 N CA -0.048 52.993 53.050 -0.016 0.000 0.768 105 N CB 1.464 39.927 38.487 -0.041 0.000 1.304 105 N HN 0.935 nan 8.380 nan 0.000 0.536 106 T N -1.827 112.756 114.554 0.050 0.000 2.831 106 T HA 0.400 4.748 4.350 -0.002 0.000 0.287 106 T C 1.146 175.851 174.700 0.009 0.000 1.070 106 T CA -0.059 62.059 62.100 0.029 0.000 1.010 106 T CB 0.779 69.664 68.868 0.028 0.000 1.264 106 T HN 0.104 nan 8.240 nan 0.000 0.532 107 S N -0.165 115.521 115.700 -0.023 0.000 2.453 107 S HA -0.010 4.458 4.470 -0.002 0.000 0.231 107 S C 1.453 176.000 174.600 -0.088 0.000 1.005 107 S CA 0.127 58.303 58.200 -0.039 0.000 0.949 107 S CB -0.466 62.711 63.200 -0.037 0.000 0.774 107 S HN 0.617 nan 8.310 nan 0.000 0.510 108 K N 0.066 120.374 120.400 -0.153 0.000 2.186 108 K HA 0.123 4.441 4.320 -0.002 0.000 0.202 108 K C -0.415 175.913 176.600 -0.453 0.000 1.052 108 K CA 0.706 56.791 56.287 -0.336 0.000 0.965 108 K CB -0.126 32.087 32.500 -0.478 0.000 0.746 108 K HN 0.524 nan 8.250 nan 0.000 0.457 109 Y N 1.526 121.815 120.300 -0.019 0.000 2.787 109 Y HA 0.300 4.848 4.550 -0.003 0.000 0.352 109 Y C -2.540 173.346 175.900 -0.022 0.000 1.027 109 Y CA -3.473 54.617 58.100 -0.016 0.000 1.219 109 Y CB 0.952 39.398 38.460 -0.024 0.000 1.110 109 Y HN -0.042 nan 8.280 nan 0.000 0.614 110 P HA 0.025 nan 4.420 nan 0.000 0.280 110 P C 0.104 177.449 177.300 0.076 0.000 1.244 110 P CA -0.185 62.956 63.100 0.068 0.000 0.784 110 P CB 0.647 32.375 31.700 0.046 0.000 0.913 111 N N 1.167 119.892 118.700 0.042 0.000 2.696 111 N HA -0.224 4.514 4.740 -0.002 0.000 0.271 111 N C -0.694 174.868 175.510 0.086 0.000 0.997 111 N CA 0.097 53.181 53.050 0.055 0.000 0.801 111 N CB -0.533 38.048 38.487 0.156 0.000 0.913 111 N HN 0.481 nan 8.380 nan 0.000 0.557 112 M N 2.575 122.125 119.600 -0.083 0.000 2.268 112 M HA 0.300 4.778 4.480 -0.002 0.000 0.344 112 M C -1.425 174.738 176.300 -0.229 0.000 1.106 112 M CA -0.638 54.648 55.300 -0.022 0.000 1.010 112 M CB 0.761 33.353 32.600 -0.012 0.000 1.649 112 M HN 0.102 nan 8.290 nan 0.000 0.443 113 Y N 4.376 124.695 120.300 0.032 0.000 2.388 113 Y HA 0.499 5.048 4.550 -0.002 0.000 0.328 113 Y C -0.646 175.281 175.900 0.045 0.000 0.963 113 Y CA -1.028 57.096 58.100 0.040 0.000 1.240 113 Y CB 1.115 39.689 38.460 0.190 0.000 1.118 113 Y HN 0.338 nan 8.280 nan 0.000 0.484 114 V N 5.954 125.848 119.914 -0.033 0.000 2.350 114 V HA 0.374 4.493 4.120 -0.002 0.000 0.276 114 V C -2.348 173.655 176.094 -0.152 0.000 1.028 114 V CA -2.351 59.891 62.300 -0.097 0.000 0.860 114 V CB 1.361 33.016 31.823 -0.281 0.000 0.990 114 V HN 0.499 nan 8.190 nan 0.000 0.453 115 P HA 0.138 nan 4.420 nan 0.000 0.280 115 P C 0.662 177.897 177.300 -0.107 0.000 1.300 115 P CA 0.005 63.073 63.100 -0.055 0.000 0.785 115 P CB 1.075 32.851 31.700 0.127 0.000 0.874 116 V N 0.987 120.774 119.914 -0.211 0.000 3.471 116 V HA 0.415 4.533 4.120 -0.002 0.000 0.258 116 V C 1.044 177.111 176.094 -0.045 0.000 1.192 116 V CA 0.928 63.120 62.300 -0.181 0.000 1.116 116 V CB -1.232 30.328 31.823 -0.438 0.000 0.792 116 V HN 0.741 nan 8.190 nan 0.000 0.459 117 G N 0.436 109.202 108.800 -0.058 0.000 2.475 117 G HA2 0.147 4.105 3.960 -0.002 0.000 0.223 117 G HA3 0.147 4.105 3.960 -0.002 0.000 0.223 117 G C 0.187 175.089 174.900 0.002 0.000 1.201 117 G CA -0.044 45.053 45.100 -0.004 0.000 0.962 117 G HN 1.709 nan 8.290 nan 0.000 0.586 118 A N -0.079 122.767 122.820 0.044 0.000 2.450 118 A HA 0.650 4.969 4.320 -0.002 0.000 0.255 118 A C 0.677 178.324 177.584 0.106 0.000 1.096 118 A CA 0.681 52.752 52.037 0.056 0.000 0.778 118 A CB 0.231 19.268 19.000 0.061 0.000 1.031 118 A HN 2.283 nan 8.150 nan 0.000 0.494 119 V N 1.776 121.746 119.914 0.093 0.000 2.357 119 V HA 0.810 4.929 4.120 -0.002 0.000 0.284 119 V C -0.065 176.111 176.094 0.136 0.000 1.018 119 V CA 0.059 62.465 62.300 0.177 0.000 0.841 119 V CB 0.634 32.531 31.823 0.122 0.000 0.991 119 V HN 1.036 nan 8.190 nan 0.000 0.437 120 T N 0.852 115.497 114.554 0.152 0.000 2.863 120 T HA 0.571 4.919 4.350 -0.002 0.000 0.285 120 T C -0.302 174.458 174.700 0.100 0.000 1.009 120 T CA -0.514 61.647 62.100 0.103 0.000 0.989 120 T CB 1.841 70.760 68.868 0.085 0.000 1.004 120 T HN 1.019 nan 8.240 nan 0.000 0.455 121 E N 1.511 121.752 120.200 0.069 0.000 2.417 121 E HA -0.003 4.346 4.350 -0.002 0.000 0.261 121 E C 0.643 177.268 176.600 0.043 0.000 1.000 121 E CA -0.088 56.342 56.400 0.050 0.000 0.919 121 E CB 0.599 30.314 29.700 0.025 0.000 0.955 121 E HN 0.797 nan 8.360 nan 0.000 0.455 122 Q N 3.558 123.381 119.800 0.039 0.000 2.353 122 Q HA 0.123 4.461 4.340 -0.002 0.000 0.240 122 Q C 0.899 176.881 176.000 -0.030 0.000 0.868 122 Q CA 0.746 56.566 55.803 0.028 0.000 0.944 122 Q CB 0.437 29.218 28.738 0.071 0.000 1.104 122 Q HN 0.948 nan 8.270 nan 0.000 0.531 123 G N 0.784 109.530 108.800 -0.090 0.000 2.536 123 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.277 123 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.277 123 G C -0.655 174.045 174.900 -0.333 0.000 1.155 123 G CA 0.217 45.162 45.100 -0.257 0.000 0.960 123 G HN 0.329 nan 8.290 nan 0.000 0.544 124 Y N 0.582 120.861 120.300 -0.035 0.000 2.425 124 Y HA 0.583 5.132 4.550 -0.002 0.000 0.331 124 Y C 0.794 176.629 175.900 -0.108 0.000 1.157 124 Y CA 0.508 58.571 58.100 -0.061 0.000 1.372 124 Y CB 1.157 39.586 38.460 -0.051 0.000 1.253 124 Y HN 0.777 nan 8.280 nan 0.000 0.536 125 L N 3.337 124.547 121.223 -0.022 0.000 2.472 125 L HA 0.473 4.812 4.340 -0.002 0.000 0.260 125 L C -1.333 175.447 176.870 -0.151 0.000 0.963 125 L CA -0.633 54.099 54.840 -0.180 0.000 0.829 125 L CB 2.170 43.992 42.059 -0.395 0.000 1.348 125 L HN 0.647 nan 8.230 nan 0.000 0.408 126 N N 4.521 123.118 118.700 -0.172 0.000 2.817 126 N HA 0.197 4.936 4.740 -0.002 0.000 0.234 126 N C -0.889 174.521 175.510 -0.166 0.000 1.066 126 N CA -0.280 52.693 53.050 -0.128 0.000 0.926 126 N CB 0.685 39.120 38.487 -0.087 0.000 1.176 126 N HN 0.835 nan 8.380 nan 0.000 0.506 127 L N 3.425 124.544 121.223 -0.174 0.000 2.400 127 L HA 0.156 4.495 4.340 -0.002 0.000 0.262 127 L C 0.951 177.759 176.870 -0.104 0.000 1.309 127 L CA 0.137 54.878 54.840 -0.165 0.000 1.186 127 L CB -0.647 41.319 42.059 -0.155 0.000 1.375 127 L HN 0.701 nan 8.230 nan 0.000 0.433 128 G N 2.915 111.666 108.800 -0.082 0.000 2.386 128 G HA2 -0.151 3.807 3.960 -0.002 0.000 0.295 128 G HA3 -0.151 3.807 3.960 -0.002 0.000 0.295 128 G C 0.943 175.813 174.900 -0.050 0.000 0.979 128 G CA 0.387 45.455 45.100 -0.053 0.000 1.193 128 G HN 1.336 nan 8.290 nan 0.000 0.508 129 G N -0.578 108.192 108.800 -0.049 0.000 2.399 129 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.216 129 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.216 129 G C 0.656 175.531 174.900 -0.042 0.000 1.096 129 G CA 0.426 45.503 45.100 -0.039 0.000 0.650 129 G HN 0.992 nan 8.290 nan 0.000 0.512 130 R N 1.627 122.096 120.500 -0.052 0.000 2.401 130 R HA 0.338 4.677 4.340 -0.002 0.000 0.299 130 R C -0.039 176.232 176.300 -0.049 0.000 1.064 130 R CA 0.148 56.220 56.100 -0.047 0.000 1.000 130 R CB 0.374 30.639 30.300 -0.058 0.000 0.973 130 R HN 0.462 nan 8.270 nan 0.000 0.438 131 Q N 2.079 121.861 119.800 -0.029 0.000 2.360 131 Q HA 0.196 4.535 4.340 -0.002 0.000 0.254 131 Q C -0.611 175.392 176.000 0.006 0.000 0.975 131 Q CA -0.046 55.748 55.803 -0.015 0.000 0.912 131 Q CB 1.853 30.587 28.738 -0.008 0.000 1.212 131 Q HN 0.481 nan 8.270 nan 0.000 0.452 132 T N 0.874 115.428 114.554 0.001 0.000 2.887 132 T HA 0.720 5.069 4.350 -0.002 0.000 0.288 132 T C -0.643 174.066 174.700 0.015 0.000 1.021 132 T CA -0.699 61.400 62.100 -0.001 0.000 1.000 132 T CB 1.712 70.552 68.868 -0.046 0.000 1.034 132 T HN 0.614 nan 8.240 nan 0.000 0.467 133 A N 1.756 124.563 122.820 -0.022 0.000 2.322 133 A HA 0.775 5.093 4.320 -0.002 0.000 0.327 133 A C 0.196 177.673 177.584 -0.179 0.000 1.134 133 A CA -1.050 50.874 52.037 -0.187 0.000 0.831 133 A CB 0.479 19.419 19.000 -0.100 0.000 1.288 133 A HN 0.896 nan 8.150 nan 0.000 0.472 134 R N -0.605 119.724 120.500 -0.285 0.000 3.416 134 R HA -0.153 4.186 4.340 -0.002 0.000 0.263 134 R C 0.092 176.366 176.300 -0.043 0.000 1.053 134 R CA 0.921 56.938 56.100 -0.138 0.000 0.705 134 R CB -2.675 27.602 30.300 -0.039 0.000 1.124 134 R HN 1.016 nan 8.270 nan 0.000 0.444 135 T N -1.938 112.583 114.554 -0.055 0.000 2.899 135 T HA 0.671 5.020 4.350 -0.002 0.000 0.284 135 T C 0.549 175.295 174.700 0.077 0.000 1.004 135 T CA -0.965 61.151 62.100 0.026 0.000 1.043 135 T CB 1.786 70.656 68.868 0.003 0.000 1.013 135 T HN 0.210 nan 8.240 nan 0.000 0.518 136 L N 1.788 123.101 121.223 0.150 0.000 2.330 136 L HA 0.665 5.003 4.340 -0.002 0.000 0.271 136 L C 0.021 176.996 176.870 0.175 0.000 1.013 136 L CA -1.080 53.870 54.840 0.182 0.000 0.816 136 L CB 1.963 44.166 42.059 0.240 0.000 1.287 136 L HN 0.664 nan 8.230 nan 0.000 0.435 137 M N 2.595 122.278 119.600 0.137 0.000 2.518 137 M HA 0.553 5.031 4.480 -0.002 0.000 0.300 137 M C -2.055 174.274 176.300 0.048 0.000 1.175 137 M CA -0.520 54.738 55.300 -0.070 0.000 0.890 137 M CB 2.345 34.983 32.600 0.064 0.000 1.710 137 M HN 0.523 nan 8.290 nan 0.000 0.453 138 Y N 0.800 121.130 120.300 0.049 0.000 2.519 138 Y HA 0.428 4.977 4.550 -0.002 0.000 0.336 138 Y C -1.231 174.728 175.900 0.099 0.000 1.089 138 Y CA -1.407 56.742 58.100 0.082 0.000 1.025 138 Y CB 0.593 39.097 38.460 0.074 0.000 1.318 138 Y HN 0.699 nan 8.280 nan 0.000 0.452 139 N N 3.142 121.969 118.700 0.212 0.000 2.500 139 N HA 0.433 5.171 4.740 -0.002 0.000 0.236 139 N C -1.481 174.109 175.510 0.133 0.000 1.022 139 N CA -0.217 52.846 53.050 0.021 0.000 0.935 139 N CB 1.201 39.611 38.487 -0.128 0.000 1.147 139 N HN 0.699 nan 8.380 nan 0.000 0.512 140 F N -0.031 119.892 119.950 -0.045 0.000 2.588 140 F HA 0.557 5.082 4.527 -0.003 0.000 0.314 140 F C -3.159 172.611 175.800 -0.049 0.000 1.134 140 F CA -2.657 55.332 58.000 -0.018 0.000 0.961 140 F CB 1.478 40.507 39.000 0.049 0.000 1.239 140 F HN 0.098 nan 8.300 nan 0.000 0.448 141 P HA 0.076 nan 4.420 nan 0.000 0.257 141 P C -0.553 176.149 177.300 -0.996 0.000 1.189 141 P CA 0.549 63.330 63.100 -0.532 0.000 0.780 141 P CB 0.500 32.067 31.700 -0.222 0.000 0.772 142 T N 5.222 119.211 114.554 -0.943 0.000 2.817 142 T HA 0.324 4.673 4.350 -0.002 0.000 0.293 142 T C 0.501 175.060 174.700 -0.234 0.000 0.964 142 T CA -0.414 61.230 62.100 -0.760 0.000 1.085 142 T CB 0.512 69.172 68.868 -0.348 0.000 0.921 142 T HN 0.227 nan 8.240 nan 0.000 0.502 143 R N 1.219 121.674 120.500 -0.075 0.000 2.720 143 R HA 0.727 5.066 4.340 -0.002 0.000 0.272 143 R C -0.033 176.336 176.300 0.115 0.000 0.991 143 R CA -0.880 55.239 56.100 0.033 0.000 1.010 143 R CB 1.147 31.487 30.300 0.066 0.000 1.141 143 R HN 0.692 nan 8.270 nan 0.000 0.494 144 A N 0.427 123.330 122.820 0.138 0.000 2.407 144 A HA 0.472 4.791 4.320 -0.002 0.000 0.248 144 A C 1.050 178.758 177.584 0.208 0.000 1.082 144 A CA 0.658 52.786 52.037 0.152 0.000 0.785 144 A CB -0.113 18.949 19.000 0.104 0.000 1.020 144 A HN 0.910 nan 8.150 nan 0.000 0.489 145 G N 0.539 109.436 108.800 0.162 0.000 2.179 145 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.220 145 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.220 145 G C 0.404 175.409 174.900 0.175 0.000 0.990 145 G CA 0.520 45.706 45.100 0.144 0.000 0.646 145 G HN 0.789 nan 8.290 nan 0.000 0.517 146 Q N -0.709 119.190 119.800 0.165 0.000 2.247 146 Q HA 0.286 4.625 4.340 -0.002 0.000 0.211 146 Q C 0.928 177.077 176.000 0.248 0.000 0.861 146 Q CA 0.032 55.886 55.803 0.085 0.000 0.949 146 Q CB 0.932 29.613 28.738 -0.094 0.000 1.115 146 Q HN 0.532 nan 8.270 nan 0.000 0.507 147 C N 1.273 120.806 119.300 0.389 0.000 2.642 147 C HA 0.292 4.750 4.460 -0.002 0.000 0.420 147 C C 1.732 176.978 174.990 0.427 0.000 1.349 147 C CA 1.127 60.458 59.018 0.523 0.000 1.821 147 C CB -0.340 27.756 27.740 0.594 0.000 2.637 147 C HN 0.899 nan 8.230 nan 0.000 0.605 148 G N 2.524 111.536 108.800 0.354 0.000 2.254 148 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.225 148 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.225 148 G C 0.524 175.520 174.900 0.160 0.000 1.003 148 G CA 0.133 45.373 45.100 0.233 0.000 0.622 148 G HN 1.333 nan 8.290 nan 0.000 0.507 149 G N 0.014 108.905 108.800 0.153 0.000 2.349 149 G HA2 0.455 4.414 3.960 -0.002 0.000 0.232 149 G HA3 0.455 4.414 3.960 -0.002 0.000 0.232 149 G C 0.256 175.174 174.900 0.029 0.000 1.240 149 G CA 0.687 45.801 45.100 0.024 0.000 0.870 149 G HN 1.166 nan 8.290 nan 0.000 0.528 150 V N 3.907 123.789 119.914 -0.053 0.000 2.439 150 V HA 0.283 4.402 4.120 -0.002 0.000 0.282 150 V C 0.357 176.394 176.094 -0.095 0.000 1.039 150 V CA -0.777 61.495 62.300 -0.048 0.000 0.913 150 V CB 1.526 33.307 31.823 -0.070 0.000 0.983 150 V HN 0.500 nan 8.190 nan 0.000 0.460 151 I N 4.849 125.380 120.570 -0.065 0.000 2.321 151 I HA 0.458 4.626 4.170 -0.002 0.000 0.291 151 I C 0.450 176.523 176.117 -0.072 0.000 0.998 151 I CA 0.122 61.346 61.300 -0.126 0.000 1.227 151 I CB 1.440 39.365 38.000 -0.126 0.000 1.368 151 I HN 0.796 nan 8.210 nan 0.000 0.466 152 T N 2.831 117.332 114.554 -0.087 0.000 2.916 152 T HA 0.759 5.107 4.350 -0.002 0.000 0.292 152 T C -0.275 174.386 174.700 -0.064 0.000 1.055 152 T CA -0.751 61.341 62.100 -0.013 0.000 1.009 152 T CB 2.201 71.127 68.868 0.097 0.000 1.118 152 T HN 0.785 nan 8.240 nan 0.000 0.497 153 C N -0.688 118.579 119.300 -0.056 0.000 3.080 153 C HA 0.799 5.258 4.460 -0.002 0.000 0.307 153 C C 0.372 175.271 174.990 -0.152 0.000 1.311 153 C CA -0.827 58.133 59.018 -0.095 0.000 1.533 153 C CB 0.687 28.374 27.740 -0.089 0.000 1.970 153 C HN 1.000 nan 8.230 nan 0.000 0.467 154 T N 1.883 116.347 114.554 -0.150 0.000 2.849 154 T HA 0.405 4.754 4.350 -0.002 0.000 0.289 154 T C 1.486 175.923 174.700 -0.438 0.000 1.010 154 T CA 2.146 64.109 62.100 -0.227 0.000 1.161 154 T CB -0.209 68.594 68.868 -0.109 0.000 0.989 154 T HN 2.406 nan 8.240 nan 0.000 0.523 155 G N 3.241 111.448 108.800 -0.988 0.000 2.189 155 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.267 155 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.267 155 G C 0.012 174.521 174.900 -0.653 0.000 0.975 155 G CA 0.487 45.008 45.100 -0.965 0.000 0.644 155 G HN 0.694 nan 8.290 nan 0.000 0.537 156 K N -0.579 119.474 120.400 -0.578 0.000 2.501 156 K HA 0.582 4.901 4.320 -0.002 0.000 0.252 156 K C -0.743 175.885 176.600 0.047 0.000 0.934 156 K CA -0.932 55.284 56.287 -0.118 0.000 0.797 156 K CB 3.133 35.573 32.500 -0.101 0.000 1.270 156 K HN 0.033 nan 8.250 nan 0.000 0.431 157 V N 4.530 124.517 119.914 0.122 0.000 2.383 157 V HA 0.255 4.373 4.120 -0.002 0.000 0.275 157 V C 0.873 176.996 176.094 0.049 0.000 1.036 157 V CA -0.305 62.050 62.300 0.092 0.000 0.889 157 V CB 0.714 32.583 31.823 0.077 0.000 0.985 157 V HN 0.834 nan 8.190 nan 0.000 0.459 158 I N 1.584 122.175 120.570 0.035 0.000 4.403 158 I HA 0.732 4.901 4.170 -0.002 0.000 0.331 158 I C 0.662 176.820 176.117 0.069 0.000 1.327 158 I CA 0.113 61.437 61.300 0.039 0.000 1.175 158 I CB 0.984 38.995 38.000 0.017 0.000 1.165 158 I HN 0.617 nan 8.210 nan 0.000 0.413 159 G N 1.652 110.497 108.800 0.076 0.000 2.623 159 G HA2 0.592 4.550 3.960 -0.002 0.000 0.290 159 G HA3 0.592 4.550 3.960 -0.002 0.000 0.290 159 G C -1.791 173.182 174.900 0.121 0.000 1.437 159 G CA -0.684 44.489 45.100 0.121 0.000 0.798 159 G HN 0.110 nan 8.290 nan 0.000 0.488 160 M N 1.137 120.836 119.600 0.166 0.000 2.263 160 M HA 0.461 4.939 4.480 -0.002 0.000 0.295 160 M C -1.054 175.391 176.300 0.242 0.000 1.028 160 M CA -0.836 54.566 55.300 0.171 0.000 0.921 160 M CB 1.834 34.522 32.600 0.145 0.000 1.601 160 M HN 0.808 nan 8.290 nan 0.000 0.440 161 H N 3.471 122.650 119.070 0.181 0.000 2.886 161 H HA 0.321 4.876 4.556 -0.002 0.000 0.329 161 H C 0.378 175.863 175.328 0.262 0.000 1.044 161 H CA 0.882 57.088 56.048 0.263 0.000 1.456 161 H CB 0.901 30.806 29.762 0.238 0.000 1.464 161 H HN 0.496 nan 8.280 nan 0.000 0.573 162 V N 1.479 121.314 119.914 -0.132 0.000 3.485 162 V HA 0.599 4.717 4.120 -0.002 0.000 0.280 162 V C 0.788 176.888 176.094 0.009 0.000 1.495 162 V CA 0.549 62.894 62.300 0.075 0.000 1.018 162 V CB 0.108 32.005 31.823 0.124 0.000 0.818 162 V HN 0.952 nan 8.190 nan 0.000 0.436 163 G N -1.324 107.313 108.800 -0.272 0.000 2.320 163 G HA2 0.637 4.595 3.960 -0.002 0.000 0.296 163 G HA3 0.637 4.595 3.960 -0.002 0.000 0.296 163 G C -0.722 174.204 174.900 0.042 0.000 1.306 163 G CA 0.216 45.291 45.100 -0.041 0.000 0.836 163 G HN 1.257 nan 8.290 nan 0.000 0.517 164 G N -1.096 107.814 108.800 0.183 0.000 2.616 164 G HA2 0.551 4.510 3.960 -0.002 0.000 0.294 164 G HA3 0.551 4.510 3.960 -0.002 0.000 0.294 164 G C -0.663 174.325 174.900 0.148 0.000 1.489 164 G CA 0.077 45.252 45.100 0.125 0.000 0.836 164 G HN 1.408 nan 8.290 nan 0.000 0.527 165 N N -0.145 118.643 118.700 0.146 0.000 2.558 165 N HA 0.398 5.136 4.740 -0.002 0.000 0.281 165 N C 1.404 176.943 175.510 0.049 0.000 1.219 165 N CA 0.347 53.485 53.050 0.146 0.000 0.942 165 N CB 0.816 39.449 38.487 0.244 0.000 1.241 165 N HN 1.843 nan 8.380 nan 0.000 0.511 166 G N -0.567 108.215 108.800 -0.030 0.000 2.245 166 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.264 166 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.264 166 G C 0.913 175.722 174.900 -0.152 0.000 0.985 166 G CA 0.964 46.017 45.100 -0.079 0.000 0.625 166 G HN 0.942 nan 8.290 nan 0.000 0.536 167 S N -1.863 113.731 115.700 -0.176 0.000 2.784 167 S HA 0.396 4.864 4.470 -0.002 0.000 0.266 167 S C 0.323 174.591 174.600 -0.553 0.000 1.079 167 S CA 0.641 58.644 58.200 -0.329 0.000 0.989 167 S CB 0.713 63.746 63.200 -0.278 0.000 0.926 167 S HN 0.630 nan 8.310 nan 0.000 0.497 168 H N 0.706 119.610 119.070 -0.278 0.000 2.621 168 H HA 0.791 5.346 4.556 -0.002 0.000 0.360 168 H C 0.206 175.134 175.328 -0.667 0.000 1.163 168 H CA -0.036 55.749 56.048 -0.438 0.000 1.194 168 H CB 1.571 31.030 29.762 -0.504 0.000 1.649 168 H HN 0.447 nan 8.280 nan 0.000 0.532 169 G N 0.811 109.239 108.800 -0.621 0.000 2.448 169 G HA2 0.547 4.505 3.960 -0.002 0.000 0.324 169 G HA3 0.547 4.505 3.960 -0.002 0.000 0.324 169 G C -1.499 172.596 174.900 -1.341 0.000 1.203 169 G CA -0.479 44.286 45.100 -0.559 0.000 0.954 169 G HN 0.324 nan 8.290 nan 0.000 0.480 170 F N 0.405 120.129 119.950 -0.377 0.000 2.551 170 F HA 0.760 5.286 4.527 -0.001 0.000 0.316 170 F C 0.433 176.155 175.800 -0.130 0.000 1.089 170 F CA -0.889 56.925 58.000 -0.310 0.000 0.915 170 F CB 2.658 41.550 39.000 -0.181 0.000 1.186 170 F HN 0.679 nan 8.300 nan 0.000 0.456 171 A N 1.256 124.214 122.820 0.230 0.000 2.435 171 A HA 0.900 5.218 4.320 -0.002 0.000 0.304 171 A C -1.095 176.605 177.584 0.194 0.000 1.064 171 A CA -0.818 51.382 52.037 0.272 0.000 0.727 171 A CB 1.165 20.425 19.000 0.434 0.000 1.284 171 A HN 1.001 nan 8.150 nan 0.000 0.415 172 A N 0.879 123.798 122.820 0.164 0.000 2.363 172 A HA 0.657 4.975 4.320 -0.002 0.000 0.270 172 A C 0.671 178.356 177.584 0.167 0.000 1.121 172 A CA 0.285 52.405 52.037 0.139 0.000 0.800 172 A CB 0.014 19.089 19.000 0.125 0.000 1.052 172 A HN 2.186 nan 8.150 nan 0.000 0.493 173 A N 2.264 125.177 122.820 0.154 0.000 2.351 173 A HA 0.621 4.940 4.320 -0.002 0.000 0.257 173 A C -0.137 177.570 177.584 0.205 0.000 1.087 173 A CA -0.225 51.899 52.037 0.146 0.000 0.798 173 A CB 0.106 19.160 19.000 0.089 0.000 1.033 173 A HN 0.840 nan 8.150 nan 0.000 0.488 174 L N 1.215 122.526 121.223 0.148 0.000 2.329 174 L HA 0.539 4.878 4.340 -0.002 0.000 0.279 174 L C -0.043 176.796 176.870 -0.052 0.000 1.014 174 L CA -0.429 54.517 54.840 0.178 0.000 0.814 174 L CB 1.852 44.055 42.059 0.239 0.000 1.257 174 L HN 0.721 nan 8.230 nan 0.000 0.424 175 K N 1.224 121.412 120.400 -0.353 0.000 2.375 175 K HA 0.395 4.714 4.320 -0.002 0.000 0.249 175 K C 0.252 176.730 176.600 -0.204 0.000 0.942 175 K CA -0.863 55.159 56.287 -0.441 0.000 0.806 175 K CB 2.936 34.938 32.500 -0.830 0.000 1.227 175 K HN 0.412 nan 8.250 nan 0.000 0.430 176 R N 0.943 121.413 120.500 -0.050 0.000 2.120 176 R HA -0.127 4.211 4.340 -0.002 0.000 0.234 176 R C 1.600 177.945 176.300 0.075 0.000 1.123 176 R CA 2.204 58.368 56.100 0.108 0.000 0.975 176 R CB -0.029 30.297 30.300 0.043 0.000 0.866 176 R HN 0.749 nan 8.270 nan 0.000 0.446 177 S N -0.515 115.143 115.700 -0.070 0.000 2.419 177 S HA -0.149 4.320 4.470 -0.002 0.000 0.233 177 S C 1.536 176.137 174.600 0.001 0.000 1.016 177 S CA 0.666 58.846 58.200 -0.033 0.000 0.974 177 S CB -0.444 62.730 63.200 -0.043 0.000 0.786 177 S HN 0.340 nan 8.310 nan 0.000 0.492 178 Y N 1.078 121.206 120.300 -0.286 0.000 2.333 178 Y HA 0.126 4.675 4.550 -0.001 0.000 0.290 178 Y C 1.121 176.571 175.900 -0.749 0.000 1.144 178 Y CA -0.392 57.342 58.100 -0.611 0.000 1.228 178 Y CB -0.882 36.950 38.460 -1.045 0.000 0.985 178 Y HN 0.381 nan 8.280 nan 0.000 0.542 179 F N -0.817 119.239 119.950 0.177 0.000 2.698 179 F HA 0.253 4.779 4.527 -0.002 0.000 0.304 179 F C 0.818 176.639 175.800 0.035 0.000 1.108 179 F CA -0.542 57.529 58.000 0.117 0.000 1.263 179 F CB -0.480 38.584 39.000 0.106 0.000 1.013 179 F HN -0.247 nan 8.300 nan 0.000 0.532 180 T N 0.000 114.620 114.554 0.110 0.000 3.816 180 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 180 T CA 0.000 62.135 62.100 0.059 0.000 1.349 180 T CB 0.000 68.891 68.868 0.038 0.000 0.612 180 T HN 0.000 nan 8.240 nan 0.000 0.658