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 1w3t_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEIITPIITP FTKDNRIDKE KLKIHAENLI RKGIDKLFVN GTTGLGPSLS DATA SEQUENCE PEEKLENLKA VYDVTNKIIF QVGGLNLDDA IRLAKLSKDF DIVGIASYAP DATA SEQUENCE YYYPRMSEKH LVKYFKTLcE VSPHPVYLYN YPTATGKDID AKVAKEIGcF DATA SEQUENCE TGVKDTIENI IHTLDYKRLN PNMLVYSGSD MLIATVASTG LDGNVAAGSN DATA SEQUENCE YLPEVTVTIK KLAMERKIDE ALKLQFLHDE VIEASRIFGS LSSNYVLTKY DATA SEQUENCE FQGYDLGYPR PPIFPLDDEE ERQLIKKVEG IRAKLVELKI LKE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.329 177.300 0.048 0.000 1.155 2 P CA 0.000 63.127 63.100 0.046 0.000 0.800 2 P CB 0.000 31.716 31.700 0.027 0.000 0.726 3 E N 0.026 120.274 120.200 0.079 0.000 2.343 3 E HA 0.576 4.927 4.350 0.001 0.000 0.270 3 E C -0.658 175.924 176.600 -0.031 0.000 0.895 3 E CA -0.977 55.436 56.400 0.021 0.000 0.767 3 E CB 1.896 31.617 29.700 0.036 0.000 1.248 3 E HN 0.234 nan 8.360 nan 0.000 0.440 4 I N 2.866 123.388 120.570 -0.080 0.000 2.321 4 I HA 0.370 4.541 4.170 0.001 0.000 0.291 4 I C -0.177 175.840 176.117 -0.167 0.000 0.998 4 I CA -0.349 60.878 61.300 -0.121 0.000 1.227 4 I CB 0.502 38.432 38.000 -0.116 0.000 1.368 4 I HN 0.452 nan 8.210 nan 0.000 0.466 5 I N 5.280 125.709 120.570 -0.235 0.000 2.441 5 I HA 0.284 4.454 4.170 0.001 0.000 0.295 5 I C 0.208 176.203 176.117 -0.203 0.000 0.994 5 I CA -0.413 60.731 61.300 -0.260 0.000 1.144 5 I CB 2.045 39.782 38.000 -0.437 0.000 1.314 5 I HN 0.446 nan 8.210 nan 0.000 0.445 6 T N 7.187 121.654 114.554 -0.144 0.000 2.744 6 T HA 0.305 4.655 4.350 0.001 0.000 0.291 6 T C -2.480 172.199 174.700 -0.035 0.000 0.957 6 T CA -1.276 60.763 62.100 -0.101 0.000 1.002 6 T CB 1.064 69.868 68.868 -0.106 0.000 0.919 6 T HN 0.334 nan 8.240 nan 0.000 0.468 7 P HA 0.287 nan 4.420 nan 0.000 0.266 7 P C -0.064 177.292 177.300 0.093 0.000 1.586 7 P CA -0.423 62.753 63.100 0.127 0.000 1.088 7 P CB 0.003 31.781 31.700 0.129 0.000 1.584 8 I N 4.286 124.896 120.570 0.066 0.000 2.648 8 I HA 0.059 4.230 4.170 0.001 0.000 0.284 8 I C 0.709 176.890 176.117 0.106 0.000 1.153 8 I CA -0.530 60.815 61.300 0.075 0.000 1.426 8 I CB 0.489 38.499 38.000 0.018 0.000 1.381 8 I HN 0.194 nan 8.210 nan 0.000 0.571 9 I N 6.552 127.198 120.570 0.126 0.000 2.752 9 I HA -0.041 4.130 4.170 0.001 0.000 0.287 9 I C 0.411 176.549 176.117 0.036 0.000 1.188 9 I CA 0.516 61.827 61.300 0.019 0.000 1.427 9 I CB 0.372 38.241 38.000 -0.219 0.000 1.365 9 I HN 0.535 nan 8.210 nan 0.000 0.585 10 T N 7.777 122.366 114.554 0.059 0.000 2.733 10 T HA 0.294 4.644 4.350 0.001 0.000 0.294 10 T C -2.364 172.283 174.700 -0.087 0.000 0.956 10 T CA -1.181 60.874 62.100 -0.075 0.000 0.987 10 T CB 0.756 69.527 68.868 -0.162 0.000 0.920 10 T HN 0.349 nan 8.240 nan 0.000 0.470 11 P HA 0.456 nan 4.420 nan 0.000 0.285 11 P C -1.053 176.158 177.300 -0.149 0.000 1.259 11 P CA -0.557 62.590 63.100 0.077 0.000 0.794 11 P CB 0.485 32.224 31.700 0.065 0.000 0.940 12 F N 0.444 120.535 119.950 0.235 0.000 2.522 12 F HA 0.386 4.914 4.527 0.001 0.000 0.324 12 F C 1.570 177.515 175.800 0.241 0.000 1.077 12 F CA -0.241 57.870 58.000 0.187 0.000 0.944 12 F CB 1.354 40.441 39.000 0.144 0.000 1.175 12 F HN 0.226 nan 8.300 nan 0.000 0.468 13 T N -1.611 113.151 114.554 0.347 0.000 2.698 13 T HA 0.150 4.500 4.350 0.001 0.000 0.295 13 T C 1.253 176.126 174.700 0.289 0.000 1.007 13 T CA -0.605 61.683 62.100 0.313 0.000 0.980 13 T CB 0.767 69.745 68.868 0.183 0.000 1.036 13 T HN 0.706 nan 8.240 nan 0.000 0.526 14 K N 0.403 120.908 120.400 0.174 0.000 2.103 14 K HA -0.133 4.187 4.320 0.001 0.000 0.207 14 K C 1.167 177.675 176.600 -0.153 0.000 1.048 14 K CA 1.697 57.871 56.287 -0.189 0.000 0.930 14 K CB -0.271 32.195 32.500 -0.057 0.000 0.716 14 K HN 0.819 nan 8.250 nan 0.000 0.444 15 D N -0.576 119.811 120.400 -0.022 0.000 2.460 15 D HA -0.039 4.602 4.640 0.001 0.000 0.229 15 D C -0.288 176.026 176.300 0.024 0.000 1.170 15 D CA -0.127 53.864 54.000 -0.015 0.000 0.827 15 D CB -0.412 40.392 40.800 0.006 0.000 0.973 15 D HN 0.057 nan 8.370 nan 0.000 0.496 16 N N 0.508 119.242 118.700 0.057 0.000 2.776 16 N HA -0.191 4.550 4.740 0.001 0.000 0.249 16 N C -1.015 174.626 175.510 0.219 0.000 1.111 16 N CA 0.444 53.552 53.050 0.096 0.000 0.711 16 N CB -0.878 37.588 38.487 -0.035 0.000 1.065 16 N HN 0.438 nan 8.380 nan 0.000 0.556 17 R N -0.155 120.490 120.500 0.241 0.000 2.782 17 R HA 0.540 4.881 4.340 0.001 0.000 0.258 17 R C 0.435 176.875 176.300 0.234 0.000 1.055 17 R CA -1.043 55.193 56.100 0.227 0.000 1.065 17 R CB 0.930 31.305 30.300 0.125 0.000 1.172 17 R HN 0.144 nan 8.270 nan 0.000 0.510 18 I N 1.404 122.024 120.570 0.083 0.000 2.533 18 I HA -0.065 4.105 4.170 0.001 0.000 0.284 18 I C 0.354 176.444 176.117 -0.045 0.000 1.109 18 I CA 0.212 61.432 61.300 -0.133 0.000 1.412 18 I CB 0.400 38.308 38.000 -0.155 0.000 1.396 18 I HN 0.320 nan 8.210 nan 0.000 0.543 19 D N 7.251 127.617 120.400 -0.057 0.000 2.453 19 D HA 0.058 4.698 4.640 0.001 0.000 0.223 19 D C 0.958 177.249 176.300 -0.015 0.000 1.183 19 D CA 0.033 54.035 54.000 0.003 0.000 0.933 19 D CB 0.696 41.522 40.800 0.043 0.000 1.038 19 D HN 0.424 nan 8.370 nan 0.000 0.513 20 K N 1.653 122.048 120.400 -0.008 0.000 2.147 20 K HA -0.114 4.207 4.320 0.001 0.000 0.205 20 K C 1.444 178.039 176.600 -0.009 0.000 1.049 20 K CA 0.821 57.101 56.287 -0.011 0.000 0.936 20 K CB 0.492 32.992 32.500 -0.000 0.000 0.722 20 K HN 0.317 nan 8.250 nan 0.000 0.446 21 E N 0.827 121.024 120.200 -0.003 0.000 2.086 21 E HA -0.071 4.279 4.350 0.001 0.000 0.190 21 E C 1.754 178.341 176.600 -0.021 0.000 0.975 21 E CA 0.931 57.325 56.400 -0.011 0.000 0.813 21 E CB 0.103 29.800 29.700 -0.004 0.000 0.768 21 E HN 0.241 nan 8.360 nan 0.000 0.457 22 K N 0.706 121.103 120.400 -0.006 0.000 2.057 22 K HA -0.138 4.183 4.320 0.001 0.000 0.207 22 K C 2.170 178.771 176.600 0.002 0.000 1.049 22 K CA 0.736 57.021 56.287 -0.004 0.000 0.931 22 K CB -0.235 32.286 32.500 0.034 0.000 0.714 22 K HN -0.008 nan 8.250 nan 0.000 0.440 23 L N 2.180 123.409 121.223 0.010 0.000 2.012 23 L HA -0.218 4.122 4.340 0.001 0.000 0.210 23 L C 1.767 178.645 176.870 0.014 0.000 1.073 23 L CA 1.888 56.747 54.840 0.031 0.000 0.748 23 L CB -0.358 41.698 42.059 -0.005 0.000 0.891 23 L HN 0.017 nan 8.230 nan 0.000 0.431 24 K N -0.598 119.788 120.400 -0.023 0.000 2.057 24 K HA -0.141 4.179 4.320 0.001 0.000 0.207 24 K C 2.117 178.667 176.600 -0.082 0.000 1.049 24 K CA 1.842 58.102 56.287 -0.046 0.000 0.931 24 K CB -0.325 32.149 32.500 -0.043 0.000 0.714 24 K HN 0.333 nan 8.250 nan 0.000 0.440 25 I N 0.386 120.885 120.570 -0.119 0.000 2.208 25 I HA -0.321 3.850 4.170 0.001 0.000 0.245 25 I C 2.554 178.486 176.117 -0.309 0.000 1.097 25 I CA 1.405 62.559 61.300 -0.242 0.000 1.363 25 I CB -0.268 37.539 38.000 -0.321 0.000 1.051 25 I HN 0.251 nan 8.210 nan 0.000 0.413 26 H N 1.030 119.910 119.070 -0.316 0.000 2.299 26 H HA -0.095 4.461 4.556 0.001 0.000 0.302 26 H C 2.157 177.456 175.328 -0.048 0.000 1.078 26 H CA 1.754 57.725 56.048 -0.129 0.000 1.323 26 H CB -0.279 29.525 29.762 0.070 0.000 1.381 26 H HN 0.275 nan 8.280 nan 0.000 0.498 27 A N 0.583 123.332 122.820 -0.118 0.000 1.940 27 A HA -0.235 4.086 4.320 0.001 0.000 0.219 27 A C 2.396 179.892 177.584 -0.146 0.000 1.176 27 A CA 2.013 53.946 52.037 -0.173 0.000 0.631 27 A CB -0.682 18.258 19.000 -0.100 0.000 0.814 27 A HN 0.718 nan 8.150 nan 0.000 0.446 28 E N -0.259 119.870 120.200 -0.119 0.000 2.072 28 E HA -0.243 4.107 4.350 0.001 0.000 0.190 28 E C 1.956 178.508 176.600 -0.081 0.000 0.982 28 E CA 1.268 57.609 56.400 -0.098 0.000 0.803 28 E CB -0.248 29.395 29.700 -0.095 0.000 0.755 28 E HN 0.636 nan 8.360 nan 0.000 0.453 29 N N 0.399 119.056 118.700 -0.072 0.000 2.104 29 N HA -0.171 4.569 4.740 0.001 0.000 0.190 29 N C 1.959 177.462 175.510 -0.012 0.000 1.024 29 N CA 1.332 54.383 53.050 0.001 0.000 0.853 29 N CB -0.216 38.346 38.487 0.125 0.000 1.008 29 N HN 0.183 nan 8.380 nan 0.000 0.424 30 L N -0.049 121.127 121.223 -0.079 0.000 1.989 30 L HA -0.174 4.166 4.340 0.001 0.000 0.211 30 L C 2.102 178.918 176.870 -0.090 0.000 1.071 30 L CA 0.763 55.535 54.840 -0.112 0.000 0.749 30 L CB -0.516 41.410 42.059 -0.221 0.000 0.890 30 L HN 0.265 nan 8.230 nan 0.000 0.431 31 I N -0.101 120.413 120.570 -0.095 0.000 2.226 31 I HA -0.257 3.914 4.170 0.001 0.000 0.245 31 I C 2.672 178.753 176.117 -0.059 0.000 1.100 31 I CA 1.554 62.807 61.300 -0.078 0.000 1.374 31 I CB -1.175 36.776 38.000 -0.080 0.000 1.057 31 I HN 0.317 nan 8.210 nan 0.000 0.413 32 R N 0.758 121.229 120.500 -0.049 0.000 2.193 32 R HA -0.111 4.229 4.340 0.001 0.000 0.229 32 R C 1.625 177.908 176.300 -0.028 0.000 1.110 32 R CA 0.730 56.809 56.100 -0.035 0.000 0.988 32 R CB -0.195 30.090 30.300 -0.025 0.000 0.871 32 R HN 0.416 nan 8.270 nan 0.000 0.458 33 K N -0.381 120.001 120.400 -0.030 0.000 2.417 33 K HA 0.093 4.413 4.320 0.001 0.000 0.196 33 K C 0.592 177.165 176.600 -0.045 0.000 1.023 33 K CA 0.498 56.768 56.287 -0.028 0.000 1.122 33 K CB 1.018 33.508 32.500 -0.015 0.000 0.850 33 K HN 0.363 nan 8.250 nan 0.000 0.521 34 G N 1.353 110.123 108.800 -0.050 0.000 2.163 34 G HA2 -0.169 3.792 3.960 0.001 0.000 0.213 34 G HA3 -0.169 3.792 3.960 0.001 0.000 0.213 34 G C 0.056 174.916 174.900 -0.067 0.000 0.991 34 G CA -0.647 44.420 45.100 -0.054 0.000 0.653 34 G HN 0.106 nan 8.290 nan 0.000 0.518 35 I N 2.006 122.530 120.570 -0.078 0.000 2.648 35 I HA 0.142 4.312 4.170 0.001 0.000 0.284 35 I C 1.209 177.274 176.117 -0.087 0.000 1.153 35 I CA -0.042 61.202 61.300 -0.093 0.000 1.426 35 I CB 0.654 38.588 38.000 -0.110 0.000 1.381 35 I HN 0.128 nan 8.210 nan 0.000 0.571 36 D N 5.466 125.811 120.400 -0.091 0.000 2.162 36 D HA -0.004 4.637 4.640 0.001 0.000 0.203 36 D C 0.415 176.663 176.300 -0.087 0.000 0.967 36 D CA 1.265 55.219 54.000 -0.078 0.000 0.840 36 D CB 0.642 41.401 40.800 -0.067 0.000 0.972 36 D HN 0.526 nan 8.370 nan 0.000 0.482 37 K N -0.338 119.992 120.400 -0.117 0.000 2.555 37 K HA 0.539 4.859 4.320 0.001 0.000 0.279 37 K C -1.173 175.355 176.600 -0.119 0.000 0.986 37 K CA -0.624 55.593 56.287 -0.117 0.000 0.880 37 K CB 2.517 34.928 32.500 -0.149 0.000 1.474 37 K HN -0.175 nan 8.250 nan 0.000 0.433 38 L N 1.969 123.137 121.223 -0.091 0.000 2.356 38 L HA 0.468 4.808 4.340 0.001 0.000 0.277 38 L C -1.125 175.736 176.870 -0.016 0.000 0.996 38 L CA -0.801 53.999 54.840 -0.066 0.000 0.822 38 L CB 1.129 43.144 42.059 -0.075 0.000 1.256 38 L HN 0.511 nan 8.230 nan 0.000 0.413 39 F N 4.468 124.312 119.950 -0.176 0.000 2.390 39 F HA 0.470 4.998 4.527 0.001 0.000 0.361 39 F C -0.255 175.489 175.800 -0.093 0.000 1.124 39 F CA -0.425 57.469 58.000 -0.177 0.000 1.149 39 F CB 0.991 39.837 39.000 -0.258 0.000 1.160 39 F HN 0.041 nan 8.300 nan 0.000 0.501 40 V N 6.793 126.507 119.914 -0.334 0.000 2.472 40 V HA 0.268 4.389 4.120 0.001 0.000 0.290 40 V C -0.151 175.773 176.094 -0.282 0.000 1.037 40 V CA -0.897 61.287 62.300 -0.194 0.000 0.908 40 V CB 1.462 33.243 31.823 -0.070 0.000 0.985 40 V HN 0.866 nan 8.190 nan 0.000 0.454 41 N N 1.987 120.621 118.700 -0.110 0.000 2.776 41 N HA -0.136 4.605 4.740 0.001 0.000 0.250 41 N C 0.379 175.873 175.510 -0.028 0.000 1.112 41 N CA 1.082 54.103 53.050 -0.050 0.000 0.733 41 N CB -1.205 37.238 38.487 -0.073 0.000 1.097 41 N HN 0.941 nan 8.380 nan 0.000 0.558 42 G N -0.549 108.261 108.800 0.016 0.000 2.508 42 G HA2 0.341 4.302 3.960 0.001 0.000 0.278 42 G HA3 0.341 4.302 3.960 0.001 0.000 0.278 42 G C 1.086 176.268 174.900 0.471 0.000 1.389 42 G CA 0.513 45.830 45.100 0.362 0.000 1.050 42 G HN 0.087 nan 8.290 nan 0.000 0.522 43 T N 0.017 114.947 114.554 0.627 0.000 2.708 43 T HA -0.134 4.216 4.350 0.001 0.000 0.266 43 T C 2.664 177.559 174.700 0.324 0.000 1.037 43 T CA 2.078 64.462 62.100 0.473 0.000 1.146 43 T CB -0.476 68.735 68.868 0.572 0.000 0.865 43 T HN 0.433 nan 8.240 nan 0.000 0.435 44 T N 1.063 115.791 114.554 0.290 0.000 2.833 44 T HA -0.022 4.329 4.350 0.001 0.000 0.269 44 T C 2.057 176.885 174.700 0.214 0.000 1.054 44 T CA 1.198 63.432 62.100 0.223 0.000 1.135 44 T CB -0.574 68.397 68.868 0.171 0.000 0.869 44 T HN 0.512 nan 8.240 nan 0.000 0.466 45 G N 0.844 109.771 108.800 0.212 0.000 2.848 45 G HA2 0.218 4.178 3.960 0.001 0.000 0.208 45 G HA3 0.218 4.178 3.960 0.001 0.000 0.208 45 G C 0.587 175.645 174.900 0.263 0.000 1.152 45 G CA -0.242 44.977 45.100 0.197 0.000 0.789 45 G HN 0.586 nan 8.290 nan 0.000 0.531 46 L N -0.917 120.470 121.223 0.273 0.000 3.717 46 L HA -0.241 4.099 4.340 0.001 0.000 0.414 46 L C 2.181 179.193 176.870 0.237 0.000 1.228 46 L CA -0.095 54.895 54.840 0.251 0.000 0.918 46 L CB -1.976 40.260 42.059 0.295 0.000 1.865 46 L HN 0.304 nan 8.230 nan 0.000 0.922 47 G N 0.698 109.651 108.800 0.255 0.000 2.513 47 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 47 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 47 G C -0.464 174.594 174.900 0.263 0.000 1.160 47 G CA 1.502 46.759 45.100 0.261 0.000 0.767 47 G HN 0.438 nan 8.290 nan 0.000 0.571 48 P HA -0.006 nan 4.420 nan 0.000 0.219 48 P C 1.849 179.177 177.300 0.046 0.000 1.146 48 P CA 1.308 64.431 63.100 0.038 0.000 0.808 48 P CB 0.009 31.490 31.700 -0.365 0.000 0.779 49 S N -1.182 114.552 115.700 0.058 0.000 2.603 49 S HA 0.082 4.553 4.470 0.001 0.000 0.220 49 S C 0.741 175.400 174.600 0.098 0.000 0.967 49 S CA 0.342 58.566 58.200 0.041 0.000 0.920 49 S CB -0.506 62.689 63.200 -0.008 0.000 0.773 49 S HN 0.107 nan 8.310 nan 0.000 0.529 50 L N 2.383 123.699 121.223 0.155 0.000 2.309 50 L HA 0.393 4.734 4.340 0.001 0.000 0.282 50 L C 0.687 177.639 176.870 0.136 0.000 1.036 50 L CA -0.720 54.224 54.840 0.173 0.000 0.806 50 L CB 1.297 43.469 42.059 0.189 0.000 1.220 50 L HN 0.119 nan 8.230 nan 0.000 0.429 51 S N 2.291 118.061 115.700 0.117 0.000 2.589 51 S HA 0.199 4.670 4.470 0.001 0.000 0.265 51 S C -1.850 172.809 174.600 0.098 0.000 1.342 51 S CA -0.973 57.284 58.200 0.096 0.000 1.005 51 S CB 0.589 63.837 63.200 0.080 0.000 0.909 51 S HN 0.431 nan 8.310 nan 0.000 0.555 52 P HA -0.119 nan 4.420 nan 0.000 0.216 52 P C 1.104 178.459 177.300 0.093 0.000 1.153 52 P CA 1.439 64.589 63.100 0.082 0.000 0.858 52 P CB -0.083 31.658 31.700 0.068 0.000 0.789 53 E N -0.133 120.116 120.200 0.082 0.000 2.085 53 E HA -0.189 4.161 4.350 0.001 0.000 0.194 53 E C 1.967 178.616 176.600 0.081 0.000 0.994 53 E CA 1.265 57.711 56.400 0.077 0.000 0.801 53 E CB -0.791 28.948 29.700 0.065 0.000 0.743 53 E HN 0.445 nan 8.360 nan 0.000 0.453 54 E N 0.511 120.765 120.200 0.092 0.000 2.106 54 E HA -0.119 4.232 4.350 0.001 0.000 0.192 54 E C 1.862 178.520 176.600 0.096 0.000 0.984 54 E CA 0.796 57.253 56.400 0.096 0.000 0.806 54 E CB -0.017 29.761 29.700 0.130 0.000 0.750 54 E HN 0.156 nan 8.360 nan 0.000 0.458 55 K N 0.481 120.952 120.400 0.118 0.000 2.097 55 K HA -0.159 4.162 4.320 0.001 0.000 0.206 55 K C 2.178 178.911 176.600 0.222 0.000 1.049 55 K CA 0.737 57.117 56.287 0.155 0.000 0.933 55 K CB -0.131 32.439 32.500 0.116 0.000 0.717 55 K HN 0.050 nan 8.250 nan 0.000 0.442 56 L N 1.967 123.288 121.223 0.163 0.000 2.056 56 L HA -0.161 4.180 4.340 0.001 0.000 0.207 56 L C 1.797 178.643 176.870 -0.041 0.000 1.078 56 L CA 1.752 56.621 54.840 0.048 0.000 0.749 56 L CB -0.206 41.892 42.059 0.065 0.000 0.901 56 L HN 0.123 nan 8.230 nan 0.000 0.433 57 E N -0.678 119.529 120.200 0.012 0.000 2.077 57 E HA -0.229 4.121 4.350 0.001 0.000 0.193 57 E C 1.914 178.498 176.600 -0.027 0.000 0.989 57 E CA 1.252 57.653 56.400 0.001 0.000 0.800 57 E CB -0.179 29.533 29.700 0.019 0.000 0.746 57 E HN 0.476 nan 8.360 nan 0.000 0.452 58 N N 0.669 119.357 118.700 -0.020 0.000 2.120 58 N HA -0.156 4.584 4.740 0.001 0.000 0.188 58 N C 1.763 177.222 175.510 -0.086 0.000 1.024 58 N CA 0.698 53.727 53.050 -0.034 0.000 0.852 58 N CB -0.250 38.238 38.487 0.002 0.000 1.003 58 N HN 0.104 nan 8.380 nan 0.000 0.424 59 L N 1.419 122.528 121.223 -0.190 0.000 2.005 59 L HA -0.076 4.264 4.340 0.001 0.000 0.207 59 L C 1.823 178.523 176.870 -0.283 0.000 1.072 59 L CA 1.774 56.357 54.840 -0.429 0.000 0.744 59 L CB -0.508 40.886 42.059 -1.110 0.000 0.895 59 L HN -0.016 nan 8.230 nan 0.000 0.433 60 K N -0.248 120.031 120.400 -0.201 0.000 2.032 60 K HA -0.174 4.146 4.320 0.001 0.000 0.209 60 K C 2.111 178.768 176.600 0.095 0.000 1.048 60 K CA 1.575 57.897 56.287 0.058 0.000 0.927 60 K CB -0.513 32.039 32.500 0.087 0.000 0.712 60 K HN 0.531 nan 8.250 nan 0.000 0.441 61 A N 0.913 123.748 122.820 0.025 0.000 1.877 61 A HA -0.139 4.181 4.320 0.001 0.000 0.216 61 A C 2.377 179.972 177.584 0.019 0.000 1.186 61 A CA 1.662 53.711 52.037 0.020 0.000 0.620 61 A CB -0.709 18.288 19.000 -0.005 0.000 0.822 61 A HN 0.093 nan 8.150 nan 0.000 0.443 62 V N -1.685 118.230 119.914 0.003 0.000 2.515 62 V HA -0.233 3.888 4.120 0.001 0.000 0.250 62 V C 2.327 178.442 176.094 0.034 0.000 1.058 62 V CA 1.824 64.121 62.300 -0.005 0.000 1.064 62 V CB -1.047 30.758 31.823 -0.030 0.000 0.675 62 V HN 0.680 nan 8.190 nan 0.000 0.461 63 Y N 1.299 121.566 120.300 -0.055 0.000 2.333 63 Y HA -0.224 4.326 4.550 0.001 0.000 0.290 63 Y C 2.223 178.130 175.900 0.012 0.000 1.144 63 Y CA 1.735 59.834 58.100 -0.001 0.000 1.228 63 Y CB -0.223 38.295 38.460 0.097 0.000 0.985 63 Y HN 0.327 nan 8.280 nan 0.000 0.542 64 D N -0.933 119.491 120.400 0.040 0.000 2.218 64 D HA -0.150 4.491 4.640 0.001 0.000 0.204 64 D C 1.958 178.197 176.300 -0.102 0.000 0.976 64 D CA 1.371 55.349 54.000 -0.036 0.000 0.853 64 D CB 0.077 40.879 40.800 0.003 0.000 0.939 64 D HN 0.274 nan 8.370 nan 0.000 0.481 65 V N -1.573 118.283 119.914 -0.097 0.000 2.575 65 V HA 0.154 4.274 4.120 0.001 0.000 0.242 65 V C 1.168 177.181 176.094 -0.136 0.000 1.045 65 V CA 0.977 63.214 62.300 -0.104 0.000 1.065 65 V CB 0.584 32.358 31.823 -0.081 0.000 0.717 65 V HN 0.180 nan 8.190 nan 0.000 0.467 66 T N -0.110 114.349 114.554 -0.158 0.000 2.889 66 T HA 0.242 4.592 4.350 0.001 0.000 0.315 66 T C -0.024 174.564 174.700 -0.187 0.000 1.291 66 T CA -0.122 61.883 62.100 -0.158 0.000 1.028 66 T CB 1.600 70.409 68.868 -0.099 0.000 1.235 66 T HN 0.500 nan 8.240 nan 0.000 0.491 67 N N 1.373 119.974 118.700 -0.165 0.000 2.280 67 N HA 0.071 4.812 4.740 0.001 0.000 0.192 67 N C 0.102 175.631 175.510 0.031 0.000 1.109 67 N CA -0.633 52.403 53.050 -0.023 0.000 0.855 67 N CB 0.246 38.740 38.487 0.011 0.000 0.974 67 N HN 0.147 nan 8.380 nan 0.000 0.482 68 K N 1.774 122.162 120.400 -0.021 0.000 2.715 68 K HA 0.229 4.549 4.320 0.001 0.000 0.248 68 K C -0.522 176.054 176.600 -0.040 0.000 1.276 68 K CA 0.137 56.406 56.287 -0.029 0.000 1.209 68 K CB -0.339 32.132 32.500 -0.048 0.000 1.509 68 K HN 0.421 nan 8.250 nan 0.000 0.261 69 I N 1.596 122.151 120.570 -0.026 0.000 2.465 69 I HA 0.371 4.541 4.170 0.001 0.000 0.291 69 I C -0.045 176.033 176.117 -0.065 0.000 1.014 69 I CA -0.899 60.374 61.300 -0.044 0.000 1.093 69 I CB 1.859 39.842 38.000 -0.028 0.000 1.267 69 I HN 0.020 nan 8.210 nan 0.000 0.431 70 I N 5.775 126.300 120.570 -0.075 0.000 2.339 70 I HA 0.263 4.433 4.170 0.001 0.000 0.290 70 I C -0.956 175.101 176.117 -0.099 0.000 0.994 70 I CA -0.573 60.681 61.300 -0.077 0.000 1.191 70 I CB 1.544 39.487 38.000 -0.094 0.000 1.343 70 I HN 0.375 nan 8.210 nan 0.000 0.458 71 F N 7.070 126.878 119.950 -0.238 0.000 2.361 71 F HA 0.334 4.861 4.527 0.001 0.000 0.364 71 F C 0.023 175.653 175.800 -0.283 0.000 1.117 71 F CA -0.592 57.239 58.000 -0.282 0.000 1.071 71 F CB 0.824 39.684 39.000 -0.234 0.000 1.188 71 F HN 0.397 nan 8.300 nan 0.000 0.464 72 Q N 5.144 124.588 119.800 -0.593 0.000 2.279 72 Q HA 0.360 4.701 4.340 0.001 0.000 0.256 72 Q C 0.105 175.676 176.000 -0.715 0.000 0.937 72 Q CA 0.066 55.491 55.803 -0.629 0.000 0.933 72 Q CB 1.663 29.989 28.738 -0.685 0.000 1.189 72 Q HN 0.779 nan 8.270 nan 0.000 0.417 73 V N 1.273 120.841 119.914 -0.576 0.000 3.398 73 V HA 0.481 4.601 4.120 0.001 0.000 0.298 73 V C 0.693 176.666 176.094 -0.201 0.000 1.496 73 V CA 0.225 62.221 62.300 -0.507 0.000 1.044 73 V CB 0.354 31.853 31.823 -0.539 0.000 0.880 73 V HN 0.565 nan 8.190 nan 0.000 0.443 74 G N 0.011 108.710 108.800 -0.169 0.000 2.636 74 G HA2 0.587 4.548 3.960 0.001 0.000 0.246 74 G HA3 0.587 4.548 3.960 0.001 0.000 0.246 74 G C 0.179 175.259 174.900 0.300 0.000 1.216 74 G CA 0.504 45.664 45.100 0.099 0.000 0.854 74 G HN 1.334 nan 8.290 nan 0.000 0.572 75 G N -1.322 107.652 108.800 0.289 0.000 2.341 75 G HA2 0.322 4.283 3.960 0.001 0.000 0.299 75 G HA3 0.322 4.283 3.960 0.001 0.000 0.299 75 G C 0.000 174.857 174.900 -0.071 0.000 1.274 75 G CA -0.778 44.420 45.100 0.164 0.000 0.853 75 G HN 0.662 nan 8.290 nan 0.000 0.493 76 L N 0.513 121.651 121.223 -0.142 0.000 2.628 76 L HA 0.319 4.659 4.340 0.001 0.000 0.229 76 L C 0.530 177.382 176.870 -0.030 0.000 1.137 76 L CA 0.027 54.778 54.840 -0.148 0.000 0.909 76 L CB 0.165 42.131 42.059 -0.155 0.000 1.137 76 L HN 0.353 nan 8.230 nan 0.000 0.470 77 N N 0.839 119.546 118.700 0.011 0.000 2.626 77 N HA 0.076 4.816 4.740 0.001 0.000 0.249 77 N C 0.541 176.079 175.510 0.046 0.000 1.021 77 N CA -0.320 52.743 53.050 0.023 0.000 0.886 77 N CB 1.553 40.053 38.487 0.023 0.000 1.149 77 N HN -0.024 nan 8.380 nan 0.000 0.517 78 L N 3.269 124.526 121.223 0.056 0.000 2.127 78 L HA -0.072 4.269 4.340 0.001 0.000 0.211 78 L C 1.182 178.062 176.870 0.017 0.000 1.089 78 L CA 1.925 56.805 54.840 0.067 0.000 0.757 78 L CB -0.275 41.829 42.059 0.075 0.000 0.899 78 L HN 0.442 nan 8.230 nan 0.000 0.434 79 D N -0.098 120.308 120.400 0.011 0.000 2.123 79 D HA -0.191 4.450 4.640 0.001 0.000 0.196 79 D C 1.791 178.098 176.300 0.012 0.000 0.992 79 D CA 1.536 55.540 54.000 0.005 0.000 0.833 79 D CB -0.211 40.593 40.800 0.006 0.000 0.954 79 D HN 0.441 nan 8.370 nan 0.000 0.455 80 D N 0.257 120.670 120.400 0.022 0.000 2.117 80 D HA -0.090 4.551 4.640 0.001 0.000 0.197 80 D C 2.000 178.312 176.300 0.020 0.000 0.987 80 D CA 1.180 55.197 54.000 0.029 0.000 0.829 80 D CB -0.249 40.574 40.800 0.039 0.000 0.961 80 D HN 0.151 nan 8.370 nan 0.000 0.460 81 A N 0.748 123.577 122.820 0.015 0.000 1.902 81 A HA -0.123 4.197 4.320 0.001 0.000 0.217 81 A C 2.378 179.940 177.584 -0.036 0.000 1.181 81 A CA 0.824 52.850 52.037 -0.018 0.000 0.623 81 A CB -0.670 18.327 19.000 -0.004 0.000 0.818 81 A HN 0.174 nan 8.150 nan 0.000 0.443 82 I N -1.101 119.451 120.570 -0.030 0.000 2.226 82 I HA -0.238 3.932 4.170 0.001 0.000 0.245 82 I C 2.722 178.843 176.117 0.007 0.000 1.100 82 I CA 1.489 62.773 61.300 -0.026 0.000 1.374 82 I CB -0.300 37.684 38.000 -0.027 0.000 1.057 82 I HN 0.352 nan 8.210 nan 0.000 0.413 83 R N 1.210 121.721 120.500 0.019 0.000 2.091 83 R HA -0.183 4.158 4.340 0.001 0.000 0.238 83 R C 2.325 178.668 176.300 0.072 0.000 1.136 83 R CA 1.569 57.694 56.100 0.041 0.000 0.959 83 R CB -0.258 30.067 30.300 0.041 0.000 0.856 83 R HN 0.336 nan 8.270 nan 0.000 0.437 84 L N 0.074 121.338 121.223 0.068 0.000 2.046 84 L HA -0.120 4.221 4.340 0.001 0.000 0.208 84 L C 2.776 179.759 176.870 0.189 0.000 1.077 84 L CA 1.267 56.187 54.840 0.134 0.000 0.747 84 L CB -0.639 41.438 42.059 0.030 0.000 0.896 84 L HN 0.275 nan 8.230 nan 0.000 0.432 85 A N 0.352 123.222 122.820 0.082 0.000 1.908 85 A HA -0.245 4.076 4.320 0.001 0.000 0.218 85 A C 2.360 180.029 177.584 0.142 0.000 1.181 85 A CA 1.923 54.025 52.037 0.109 0.000 0.627 85 A CB -0.389 18.634 19.000 0.039 0.000 0.818 85 A HN 0.338 nan 8.150 nan 0.000 0.445 86 K N -0.541 119.918 120.400 0.097 0.000 2.057 86 K HA 0.009 4.329 4.320 0.001 0.000 0.206 86 K C 1.808 178.477 176.600 0.114 0.000 1.050 86 K CA 1.305 57.640 56.287 0.079 0.000 0.935 86 K CB -0.386 32.143 32.500 0.049 0.000 0.715 86 K HN 0.454 nan 8.250 nan 0.000 0.439 87 L N 1.412 122.722 121.223 0.145 0.000 2.187 87 L HA -0.181 4.160 4.340 0.001 0.000 0.213 87 L C 2.342 179.373 176.870 0.268 0.000 1.100 87 L CA 1.203 56.151 54.840 0.181 0.000 0.765 87 L CB -0.581 41.582 42.059 0.173 0.000 0.904 87 L HN 0.253 nan 8.230 nan 0.000 0.437 88 S N 0.033 115.895 115.700 0.269 0.000 2.603 88 S HA -0.148 4.322 4.470 0.001 0.000 0.229 88 S C 1.787 176.671 174.600 0.473 0.000 0.972 88 S CA 0.651 59.035 58.200 0.308 0.000 0.935 88 S CB -0.374 63.051 63.200 0.374 0.000 0.769 88 S HN 0.583 nan 8.310 nan 0.000 0.536 89 K N 1.409 121.958 120.400 0.248 0.000 2.209 89 K HA -0.090 4.231 4.320 0.001 0.000 0.204 89 K C 0.651 177.311 176.600 0.100 0.000 1.048 89 K CA 1.600 57.934 56.287 0.078 0.000 0.940 89 K CB -0.356 32.138 32.500 -0.012 0.000 0.729 89 K HN 0.259 nan 8.250 nan 0.000 0.451 90 D N 0.074 120.509 120.400 0.058 0.000 2.319 90 D HA 0.074 4.715 4.640 0.001 0.000 0.230 90 D C -0.721 175.316 176.300 -0.438 0.000 1.094 90 D CA 0.327 54.206 54.000 -0.202 0.000 0.856 90 D CB 0.035 40.621 40.800 -0.357 0.000 0.915 90 D HN 0.128 nan 8.370 nan 0.000 0.517 91 F N 0.671 120.536 119.950 -0.143 0.000 2.467 91 F HA 0.169 4.697 4.527 0.001 0.000 0.336 91 F C 0.679 176.447 175.800 -0.054 0.000 1.123 91 F CA -1.466 56.273 58.000 -0.435 0.000 0.964 91 F CB 1.437 39.941 39.000 -0.826 0.000 1.136 91 F HN -0.351 nan 8.300 nan 0.000 0.447 92 D N 5.047 125.608 120.400 0.267 0.000 2.608 92 D HA 0.216 4.856 4.640 0.001 0.000 0.224 92 D C -0.160 176.269 176.300 0.216 0.000 1.123 92 D CA 0.010 54.175 54.000 0.275 0.000 1.030 92 D CB -0.389 40.558 40.800 0.245 0.000 1.093 92 D HN 0.445 nan 8.370 nan 0.000 0.497 93 I N -1.956 118.600 120.570 -0.024 0.000 3.076 93 I HA 0.354 4.524 4.170 0.001 0.000 0.313 93 I C 1.156 177.205 176.117 -0.113 0.000 1.053 93 I CA -1.121 60.130 61.300 -0.082 0.000 1.048 93 I CB 1.129 39.021 38.000 -0.180 0.000 1.264 93 I HN -0.196 nan 8.210 nan 0.000 0.498 94 V N 1.239 121.128 119.914 -0.042 0.000 2.379 94 V HA 0.206 4.327 4.120 0.001 0.000 0.245 94 V C 1.089 177.255 176.094 0.120 0.000 1.044 94 V CA 1.720 64.043 62.300 0.039 0.000 1.036 94 V CB -0.828 31.001 31.823 0.010 0.000 0.664 94 V HN 1.070 nan 8.190 nan 0.000 0.453 95 G N -0.990 107.846 108.800 0.060 0.000 2.368 95 G HA2 0.506 4.467 3.960 0.001 0.000 0.293 95 G HA3 0.506 4.467 3.960 0.001 0.000 0.293 95 G C -1.380 173.640 174.900 0.200 0.000 1.467 95 G CA -0.294 44.959 45.100 0.255 0.000 0.804 95 G HN 0.314 nan 8.290 nan 0.000 0.535 96 I N -1.766 118.986 120.570 0.302 0.000 2.947 96 I HA 0.983 5.154 4.170 0.001 0.000 0.314 96 I C 0.181 176.453 176.117 0.258 0.000 1.028 96 I CA -1.141 60.286 61.300 0.212 0.000 1.077 96 I CB 2.156 40.262 38.000 0.178 0.000 1.274 96 I HN 1.120 nan 8.210 nan 0.000 0.485 97 A N 1.874 124.764 122.820 0.117 0.000 2.594 97 A HA 0.803 5.123 4.320 0.001 0.000 0.291 97 A C -1.011 176.654 177.584 0.134 0.000 1.105 97 A CA -0.535 51.649 52.037 0.244 0.000 0.694 97 A CB 1.689 20.922 19.000 0.388 0.000 1.291 97 A HN 0.799 nan 8.150 nan 0.000 0.410 98 S N -0.510 115.377 115.700 0.313 0.000 2.546 98 S HA 0.670 5.141 4.470 0.001 0.000 0.272 98 S C -1.056 173.846 174.600 0.502 0.000 1.140 98 S CA -0.561 57.792 58.200 0.255 0.000 0.920 98 S CB 0.530 63.927 63.200 0.328 0.000 1.083 98 S HN 1.121 nan 8.310 nan 0.000 0.476 99 Y N 1.963 122.571 120.300 0.514 0.000 2.281 99 Y HA 0.731 5.282 4.550 0.001 0.000 0.337 99 Y C 0.635 176.783 175.900 0.412 0.000 1.304 99 Y CA -1.095 57.223 58.100 0.364 0.000 1.465 99 Y CB -0.519 37.976 38.460 0.058 0.000 1.350 99 Y HN 0.696 nan 8.280 nan 0.000 0.575 100 A N 1.458 124.649 122.820 0.619 0.000 2.406 100 A HA 0.410 4.730 4.320 0.001 0.000 0.243 100 A C -2.476 175.111 177.584 0.005 0.000 1.082 100 A CA -1.608 50.631 52.037 0.336 0.000 0.786 100 A CB -0.880 18.346 19.000 0.377 0.000 1.029 100 A HN 0.642 nan 8.150 nan 0.000 0.495 101 P HA 0.195 nan 4.420 nan 0.000 0.263 101 P C -0.923 176.256 177.300 -0.201 0.000 1.195 101 P CA 0.732 63.560 63.100 -0.452 0.000 0.762 101 P CB -0.021 31.372 31.700 -0.513 0.000 0.799 102 Y N 2.226 122.470 120.300 -0.094 0.000 2.679 102 Y HA 0.444 4.995 4.550 0.001 0.000 0.331 102 Y C 1.588 177.455 175.900 -0.055 0.000 1.183 102 Y CA -1.250 56.779 58.100 -0.118 0.000 1.290 102 Y CB -0.431 37.884 38.460 -0.242 0.000 1.489 102 Y HN 0.498 nan 8.280 nan 0.000 0.583 103 Y N -1.415 118.896 120.300 0.019 0.000 2.728 103 Y HA -0.427 4.124 4.550 0.001 0.000 0.481 103 Y C -0.378 175.395 175.900 -0.212 0.000 1.108 103 Y CA 1.299 59.288 58.100 -0.186 0.000 2.921 103 Y CB -1.746 36.484 38.460 -0.383 0.000 1.016 103 Y HN 0.612 nan 8.280 nan 0.000 0.580 104 Y N 4.746 125.186 120.300 0.233 0.000 2.569 104 Y HA 0.299 4.849 4.550 0.001 0.000 0.332 104 Y C -1.858 174.047 175.900 0.008 0.000 1.120 104 Y CA -1.474 56.712 58.100 0.144 0.000 1.416 104 Y CB -0.008 38.528 38.460 0.126 0.000 1.210 104 Y HN 0.039 nan 8.280 nan 0.000 0.528 105 P HA 0.231 nan 4.420 nan 0.000 0.276 105 P C -0.684 176.654 177.300 0.065 0.000 1.244 105 P CA -0.631 62.489 63.100 0.034 0.000 0.801 105 P CB 0.706 32.392 31.700 -0.022 0.000 1.006 106 R N -0.922 119.603 120.500 0.042 0.000 3.422 106 R HA -0.170 4.170 4.340 0.001 0.000 0.267 106 R C -0.359 175.965 176.300 0.041 0.000 1.074 106 R CA 0.302 56.423 56.100 0.035 0.000 0.718 106 R CB -2.182 28.132 30.300 0.023 0.000 1.157 106 R HN 0.556 nan 8.270 nan 0.000 0.440 107 M N 0.788 120.424 119.600 0.061 0.000 2.235 107 M HA 0.112 4.592 4.480 0.001 0.000 0.351 107 M C 1.179 177.498 176.300 0.032 0.000 1.178 107 M CA 0.133 55.471 55.300 0.063 0.000 1.143 107 M CB 1.315 33.974 32.600 0.098 0.000 1.530 107 M HN 0.240 nan 8.290 nan 0.000 0.461 108 S N 0.798 116.471 115.700 -0.046 0.000 2.585 108 S HA 0.060 4.531 4.470 0.001 0.000 0.273 108 S C 0.896 175.502 174.600 0.010 0.000 1.339 108 S CA -0.607 57.547 58.200 -0.076 0.000 1.028 108 S CB 1.072 64.129 63.200 -0.238 0.000 0.906 108 S HN 0.877 nan 8.310 nan 0.000 0.528 109 E N 1.498 121.717 120.200 0.032 0.000 2.097 109 E HA -0.282 4.069 4.350 0.001 0.000 0.196 109 E C 1.969 178.634 176.600 0.108 0.000 1.000 109 E CA 1.594 58.044 56.400 0.084 0.000 0.804 109 E CB -0.187 29.553 29.700 0.066 0.000 0.740 109 E HN 0.811 nan 8.360 nan 0.000 0.454 110 K N -0.263 120.170 120.400 0.056 0.000 2.032 110 K HA -0.236 4.085 4.320 0.001 0.000 0.209 110 K C 1.965 178.703 176.600 0.231 0.000 1.048 110 K CA 1.833 58.181 56.287 0.101 0.000 0.927 110 K CB -0.289 32.235 32.500 0.040 0.000 0.712 110 K HN 0.252 nan 8.250 nan 0.000 0.441 111 H N 0.807 119.923 119.070 0.077 0.000 2.389 111 H HA -0.028 4.528 4.556 0.001 0.000 0.299 111 H C 2.095 177.500 175.328 0.129 0.000 1.081 111 H CA 1.290 57.385 56.048 0.077 0.000 1.345 111 H CB -0.260 29.525 29.762 0.039 0.000 1.393 111 H HN 0.181 nan 8.280 nan 0.000 0.520 112 L N -0.713 120.682 121.223 0.287 0.000 2.072 112 L HA -0.110 4.231 4.340 0.001 0.000 0.205 112 L C 2.456 179.603 176.870 0.461 0.000 1.079 112 L CA 0.540 55.579 54.840 0.331 0.000 0.752 112 L CB -0.322 41.930 42.059 0.322 0.000 0.906 112 L HN 0.077 nan 8.230 nan 0.000 0.436 113 V N 0.108 120.231 119.914 0.349 0.000 2.343 113 V HA -0.309 3.812 4.120 0.001 0.000 0.247 113 V C 2.577 178.829 176.094 0.264 0.000 1.051 113 V CA 1.820 64.309 62.300 0.315 0.000 1.036 113 V CB -0.501 31.441 31.823 0.197 0.000 0.654 113 V HN 0.431 nan 8.190 nan 0.000 0.451 114 K N -0.829 119.700 120.400 0.215 0.000 2.057 114 K HA -0.241 4.080 4.320 0.001 0.000 0.207 114 K C 2.257 178.932 176.600 0.124 0.000 1.049 114 K CA 1.902 58.273 56.287 0.140 0.000 0.931 114 K CB -0.335 32.231 32.500 0.110 0.000 0.714 114 K HN 0.544 nan 8.250 nan 0.000 0.440 115 Y N 0.427 120.743 120.300 0.026 0.000 2.081 115 Y HA -0.269 4.282 4.550 0.001 0.000 0.280 115 Y C 1.713 177.560 175.900 -0.089 0.000 1.163 115 Y CA 2.053 60.097 58.100 -0.093 0.000 1.135 115 Y CB -0.526 37.809 38.460 -0.209 0.000 0.970 115 Y HN 0.023 nan 8.280 nan 0.000 0.498 116 F N 0.341 120.355 119.950 0.106 0.000 2.206 116 F HA -0.079 4.448 4.527 0.001 0.000 0.298 116 F C 2.323 178.062 175.800 -0.102 0.000 1.090 116 F CA 1.366 59.375 58.000 0.015 0.000 1.323 116 F CB -0.230 38.951 39.000 0.302 0.000 1.028 116 F HN -0.087 nan 8.300 nan 0.000 0.492 117 K N -0.344 120.117 120.400 0.102 0.000 2.147 117 K HA -0.123 4.198 4.320 0.001 0.000 0.205 117 K C 1.912 178.487 176.600 -0.042 0.000 1.049 117 K CA 1.745 58.030 56.287 -0.004 0.000 0.936 117 K CB -0.449 32.057 32.500 0.009 0.000 0.722 117 K HN 0.180 nan 8.250 nan 0.000 0.446 118 T N 1.951 116.464 114.554 -0.068 0.000 2.788 118 T HA -0.089 4.262 4.350 0.001 0.000 0.268 118 T C 1.824 176.452 174.700 -0.120 0.000 1.044 118 T CA 0.924 62.967 62.100 -0.095 0.000 1.139 118 T CB -0.106 68.692 68.868 -0.117 0.000 0.867 118 T HN 0.117 nan 8.240 nan 0.000 0.454 119 L N 0.377 121.490 121.223 -0.183 0.000 2.017 119 L HA -0.114 4.227 4.340 0.001 0.000 0.208 119 L C 2.894 179.739 176.870 -0.041 0.000 1.073 119 L CA 1.020 55.779 54.840 -0.134 0.000 0.745 119 L CB -0.695 41.263 42.059 -0.167 0.000 0.894 119 L HN 0.374 nan 8.230 nan 0.000 0.432 120 c N -0.029 118.554 118.600 -0.029 0.000 2.413 120 c HA -0.161 4.409 4.570 0.001 0.000 0.277 120 c C 2.590 176.663 174.090 -0.028 0.000 1.265 120 c CA 0.729 57.041 56.329 -0.027 0.000 1.752 120 c CB -0.810 41.648 42.510 -0.087 0.000 1.998 120 c HN 0.503 nan 8.230 nan 0.000 0.489 121 E N 0.431 120.609 120.200 -0.037 0.000 2.204 121 E HA -0.126 4.225 4.350 0.001 0.000 0.194 121 E C 1.887 178.473 176.600 -0.023 0.000 0.989 121 E CA 1.394 57.776 56.400 -0.031 0.000 0.824 121 E CB 0.037 29.718 29.700 -0.032 0.000 0.756 121 E HN 0.712 nan 8.360 nan 0.000 0.477 122 V N -2.198 117.702 119.914 -0.023 0.000 3.621 122 V HA 0.182 4.302 4.120 0.001 0.000 0.285 122 V C 0.645 176.739 176.094 -0.000 0.000 1.346 122 V CA -0.391 61.901 62.300 -0.014 0.000 1.104 122 V CB 0.756 32.569 31.823 -0.016 0.000 0.913 122 V HN -0.041 nan 8.190 nan 0.000 0.432 123 S N 2.824 118.529 115.700 0.009 0.000 2.523 123 S HA 0.459 4.929 4.470 0.001 0.000 0.275 123 S C -0.864 173.737 174.600 0.001 0.000 1.281 123 S CA -0.779 57.444 58.200 0.038 0.000 1.050 123 S CB 1.198 64.445 63.200 0.079 0.000 0.937 123 S HN 0.540 nan 8.310 nan 0.000 0.492 124 P HA 0.215 nan 4.420 nan 0.000 0.257 124 P C -0.507 176.568 177.300 -0.375 0.000 1.281 124 P CA 0.241 63.213 63.100 -0.214 0.000 0.826 124 P CB 0.074 31.602 31.700 -0.286 0.000 1.237 125 H N -0.752 118.377 119.070 0.098 0.000 2.946 125 H HA 0.397 4.953 4.556 0.001 0.000 0.365 125 H C -2.519 172.885 175.328 0.128 0.000 1.197 125 H CA -2.193 53.928 56.048 0.122 0.000 1.131 125 H CB 1.075 30.931 29.762 0.156 0.000 1.849 125 H HN -0.196 nan 8.280 nan 0.000 0.555 126 P HA -0.047 nan 4.420 nan 0.000 0.264 126 P C -0.489 176.966 177.300 0.259 0.000 1.179 126 P CA 0.186 63.402 63.100 0.193 0.000 0.763 126 P CB 0.546 32.366 31.700 0.200 0.000 0.806 127 V N 4.443 124.455 119.914 0.163 0.000 2.435 127 V HA 0.303 4.423 4.120 0.001 0.000 0.290 127 V C -0.473 175.768 176.094 0.246 0.000 1.030 127 V CA -0.388 62.084 62.300 0.287 0.000 0.881 127 V CB 0.661 32.649 31.823 0.275 0.000 0.983 127 V HN 0.367 nan 8.190 nan 0.000 0.445 128 Y N 3.815 124.290 120.300 0.292 0.000 2.360 128 Y HA 0.582 5.133 4.550 0.001 0.000 0.337 128 Y C -0.047 175.884 175.900 0.051 0.000 1.039 128 Y CA -0.984 57.224 58.100 0.179 0.000 1.109 128 Y CB 1.760 40.324 38.460 0.173 0.000 1.201 128 Y HN 0.551 nan 8.280 nan 0.000 0.458 129 L N 4.872 125.903 121.223 -0.320 0.000 2.319 129 L HA 0.250 4.591 4.340 0.001 0.000 0.280 129 L C -1.274 175.563 176.870 -0.054 0.000 1.099 129 L CA -0.504 53.953 54.840 -0.638 0.000 0.828 129 L CB -0.031 41.147 42.059 -1.469 0.000 1.150 129 L HN 0.547 nan 8.230 nan 0.000 0.442 130 Y N 5.323 125.649 120.300 0.043 0.000 2.504 130 Y HA 0.398 4.949 4.550 0.001 0.000 0.339 130 Y C -0.565 175.447 175.900 0.187 0.000 0.974 130 Y CA -1.454 56.724 58.100 0.130 0.000 1.232 130 Y CB 0.378 39.036 38.460 0.330 0.000 1.108 130 Y HN 0.807 nan 8.280 nan 0.000 0.509 131 N N 5.825 124.692 118.700 0.278 0.000 2.426 131 N HA 0.158 4.899 4.740 0.001 0.000 0.257 131 N C -1.789 173.851 175.510 0.217 0.000 1.002 131 N CA -0.075 53.095 53.050 0.199 0.000 0.942 131 N CB 0.130 38.739 38.487 0.204 0.000 1.112 131 N HN 0.701 nan 8.380 nan 0.000 0.499 132 Y N 5.568 125.848 120.300 -0.034 0.000 2.563 132 Y HA 0.325 4.876 4.550 0.001 0.000 0.351 132 Y C -2.121 173.751 175.900 -0.046 0.000 1.087 132 Y CA -2.157 55.903 58.100 -0.066 0.000 1.272 132 Y CB 1.601 39.907 38.460 -0.256 0.000 1.095 132 Y HN 0.575 nan 8.280 nan 0.000 0.620 133 P HA -0.138 nan 4.420 nan 0.000 0.216 133 P C 1.512 178.811 177.300 -0.002 0.000 1.153 133 P CA 1.790 64.939 63.100 0.081 0.000 0.848 133 P CB 0.381 32.114 31.700 0.054 0.000 0.787 134 T N -0.538 114.035 114.554 0.032 0.000 2.684 134 T HA -0.159 4.192 4.350 0.001 0.000 0.267 134 T C 1.883 176.399 174.700 -0.307 0.000 1.036 134 T CA 1.852 63.905 62.100 -0.079 0.000 1.148 134 T CB -0.916 67.982 68.868 0.049 0.000 0.863 134 T HN 0.056 nan 8.240 nan 0.000 0.436 135 A N 1.397 123.770 122.820 -0.744 0.000 1.929 135 A HA -0.042 4.279 4.320 0.001 0.000 0.216 135 A C 2.538 179.865 177.584 -0.428 0.000 1.176 135 A CA 1.895 53.484 52.037 -0.748 0.000 0.628 135 A CB -0.835 17.431 19.000 -1.223 0.000 0.816 135 A HN 0.610 nan 8.150 nan 0.000 0.444 136 T N -4.868 109.503 114.554 -0.305 0.000 3.057 136 T HA 0.390 4.741 4.350 0.001 0.000 0.254 136 T C 1.470 176.136 174.700 -0.056 0.000 1.094 136 T CA 1.150 63.178 62.100 -0.120 0.000 1.088 136 T CB 0.156 69.008 68.868 -0.026 0.000 0.934 136 T HN 1.659 nan 8.240 nan 0.000 0.497 137 G N 2.096 110.850 108.800 -0.078 0.000 2.179 137 G HA2 -0.223 3.737 3.960 0.001 0.000 0.260 137 G HA3 -0.223 3.737 3.960 0.001 0.000 0.260 137 G C -0.013 174.889 174.900 0.003 0.000 0.977 137 G CA 0.485 45.556 45.100 -0.048 0.000 0.641 137 G HN 0.962 nan 8.290 nan 0.000 0.533 138 K N -0.296 120.125 120.400 0.035 0.000 2.533 138 K HA 0.697 5.017 4.320 0.001 0.000 0.272 138 K C -2.165 174.501 176.600 0.110 0.000 0.985 138 K CA -0.925 55.407 56.287 0.076 0.000 0.876 138 K CB 1.983 34.542 32.500 0.099 0.000 1.452 138 K HN 0.014 nan 8.250 nan 0.000 0.439 139 D N 1.312 121.789 120.400 0.128 0.000 2.408 139 D HA 0.352 4.992 4.640 0.001 0.000 0.243 139 D C -0.681 175.737 176.300 0.197 0.000 1.075 139 D CA -0.660 53.438 54.000 0.163 0.000 0.832 139 D CB 0.839 41.730 40.800 0.151 0.000 1.162 139 D HN 0.459 nan 8.370 nan 0.000 0.515 140 I N 4.370 125.078 120.570 0.229 0.000 2.377 140 I HA 0.150 4.321 4.170 0.001 0.000 0.282 140 I C 0.368 176.634 176.117 0.249 0.000 1.091 140 I CA -0.713 60.709 61.300 0.204 0.000 1.207 140 I CB -0.244 37.829 38.000 0.122 0.000 1.429 140 I HN 0.411 nan 8.210 nan 0.000 0.491 141 D N 4.446 124.934 120.400 0.148 0.000 2.414 141 D HA 0.175 4.816 4.640 0.001 0.000 0.251 141 D C 1.241 177.373 176.300 -0.280 0.000 1.252 141 D CA -0.282 53.651 54.000 -0.112 0.000 0.999 141 D CB 1.086 41.803 40.800 -0.139 0.000 1.093 141 D HN 0.308 nan 8.370 nan 0.000 0.515 142 A N 0.092 122.453 122.820 -0.764 0.000 1.940 142 A HA -0.216 4.105 4.320 0.001 0.000 0.219 142 A C 2.073 179.558 177.584 -0.165 0.000 1.176 142 A CA 1.595 53.281 52.037 -0.586 0.000 0.631 142 A CB -0.664 17.939 19.000 -0.662 0.000 0.814 142 A HN 0.596 nan 8.150 nan 0.000 0.446 143 K N -0.544 119.768 120.400 -0.148 0.000 2.026 143 K HA -0.082 4.238 4.320 0.001 0.000 0.208 143 K C 1.952 178.557 176.600 0.009 0.000 1.048 143 K CA 1.562 57.817 56.287 -0.053 0.000 0.929 143 K CB -0.401 32.070 32.500 -0.048 0.000 0.713 143 K HN 0.347 nan 8.250 nan 0.000 0.439 144 V N 1.294 121.227 119.914 0.031 0.000 2.358 144 V HA -0.208 3.913 4.120 0.001 0.000 0.246 144 V C 2.377 178.557 176.094 0.144 0.000 1.047 144 V CA 1.829 64.184 62.300 0.090 0.000 1.035 144 V CB -0.652 31.240 31.823 0.116 0.000 0.658 144 V HN 0.324 nan 8.190 nan 0.000 0.452 145 A N 0.108 123.042 122.820 0.189 0.000 1.908 145 A HA -0.309 4.011 4.320 0.001 0.000 0.218 145 A C 2.347 180.067 177.584 0.227 0.000 1.181 145 A CA 2.401 54.639 52.037 0.335 0.000 0.627 145 A CB -0.528 18.712 19.000 0.399 0.000 0.818 145 A HN 0.540 nan 8.150 nan 0.000 0.445 146 K N -0.231 120.247 120.400 0.129 0.000 2.057 146 K HA -0.227 4.094 4.320 0.001 0.000 0.207 146 K C 2.118 178.743 176.600 0.041 0.000 1.049 146 K CA 1.764 58.093 56.287 0.070 0.000 0.931 146 K CB -0.204 32.317 32.500 0.034 0.000 0.714 146 K HN 0.658 nan 8.250 nan 0.000 0.440 147 E N 0.654 120.882 120.200 0.046 0.000 2.051 147 E HA -0.203 4.148 4.350 0.001 0.000 0.192 147 E C 2.020 178.630 176.600 0.017 0.000 0.991 147 E CA 1.404 57.824 56.400 0.034 0.000 0.799 147 E CB -0.125 29.604 29.700 0.048 0.000 0.748 147 E HN 0.384 nan 8.360 nan 0.000 0.449 148 I N 0.262 120.844 120.570 0.021 0.000 2.163 148 I HA -0.188 3.983 4.170 0.001 0.000 0.243 148 I C 1.917 177.939 176.117 -0.158 0.000 1.085 148 I CA 1.308 62.569 61.300 -0.066 0.000 1.347 148 I CB -0.439 37.485 38.000 -0.126 0.000 1.044 148 I HN 0.521 nan 8.210 nan 0.000 0.408 149 G N 0.231 108.946 108.800 -0.142 0.000 2.148 149 G HA2 -0.315 3.646 3.960 0.001 0.000 0.254 149 G HA3 -0.315 3.646 3.960 0.001 0.000 0.254 149 G C 0.717 175.521 174.900 -0.160 0.000 0.981 149 G CA 0.377 45.414 45.100 -0.105 0.000 0.670 149 G HN 0.630 nan 8.290 nan 0.000 0.528 150 c N -2.281 116.123 118.600 -0.327 0.000 3.657 150 c HA 0.703 5.273 4.570 0.001 0.000 0.291 150 c C 0.908 174.844 174.090 -0.255 0.000 1.572 150 c CA -1.559 54.610 56.329 -0.268 0.000 1.818 150 c CB -1.253 41.100 42.510 -0.261 0.000 2.903 150 c HN 0.275 nan 8.230 nan 0.000 0.632 151 F N 2.114 122.031 119.950 -0.055 0.000 2.443 151 F HA 0.315 4.843 4.527 0.001 0.000 0.353 151 F C 1.719 177.412 175.800 -0.178 0.000 1.101 151 F CA -0.007 57.924 58.000 -0.115 0.000 1.226 151 F CB 1.070 40.002 39.000 -0.113 0.000 1.140 151 F HN 0.021 nan 8.300 nan 0.000 0.557 152 T N 1.369 115.852 114.554 -0.118 0.000 3.014 152 T HA 0.196 4.546 4.350 0.001 0.000 0.263 152 T C 0.694 175.175 174.700 -0.364 0.000 1.078 152 T CA 0.920 62.856 62.100 -0.274 0.000 1.135 152 T CB 0.049 68.672 68.868 -0.409 0.000 0.895 152 T HN 0.836 nan 8.240 nan 0.000 0.480 153 G N -0.283 108.217 108.800 -0.501 0.000 2.649 153 G HA2 0.566 4.527 3.960 0.001 0.000 0.290 153 G HA3 0.566 4.527 3.960 0.001 0.000 0.290 153 G C -2.195 172.640 174.900 -0.108 0.000 1.426 153 G CA -0.418 44.545 45.100 -0.229 0.000 0.794 153 G HN 0.110 nan 8.290 nan 0.000 0.483 154 V N -0.304 119.557 119.914 -0.089 0.000 2.808 154 V HA 0.778 4.899 4.120 0.001 0.000 0.308 154 V C -1.044 174.992 176.094 -0.097 0.000 1.099 154 V CA -0.996 61.153 62.300 -0.252 0.000 0.920 154 V CB 1.931 33.308 31.823 -0.744 0.000 1.014 154 V HN 0.843 nan 8.190 nan 0.000 0.425 155 K N 4.118 124.467 120.400 -0.085 0.000 2.263 155 K HA 0.479 4.799 4.320 0.001 0.000 0.272 155 K C -1.324 175.249 176.600 -0.046 0.000 1.033 155 K CA -0.451 55.776 56.287 -0.102 0.000 0.884 155 K CB 1.092 33.378 32.500 -0.356 0.000 1.107 155 K HN 0.750 nan 8.250 nan 0.000 0.460 156 D N 3.037 123.413 120.400 -0.040 0.000 2.441 156 D HA 0.184 4.825 4.640 0.001 0.000 0.231 156 D C -1.255 175.064 176.300 0.033 0.000 1.073 156 D CA -0.198 53.834 54.000 0.053 0.000 0.850 156 D CB 1.370 42.261 40.800 0.152 0.000 1.062 156 D HN 0.335 nan 8.370 nan 0.000 0.524 157 T N 4.743 119.298 114.554 0.002 0.000 2.832 157 T HA 0.567 4.917 4.350 0.001 0.000 0.313 157 T C -0.092 174.555 174.700 -0.089 0.000 1.035 157 T CA -0.388 61.621 62.100 -0.153 0.000 0.950 157 T CB -0.052 68.498 68.868 -0.529 0.000 0.984 157 T HN 0.418 nan 8.240 nan 0.000 0.486 158 I N 1.537 122.080 120.570 -0.045 0.000 2.800 158 I HA 0.185 4.356 4.170 0.001 0.000 0.294 158 I C 0.314 176.427 176.117 -0.008 0.000 1.538 158 I CA -0.549 60.732 61.300 -0.032 0.000 1.010 158 I CB 2.051 39.977 38.000 -0.123 0.000 1.381 158 I HN 0.423 nan 8.210 nan 0.000 0.462 159 E N 2.534 122.735 120.200 0.001 0.000 2.358 159 E HA -0.057 4.294 4.350 0.001 0.000 0.195 159 E C 0.148 176.764 176.600 0.028 0.000 1.010 159 E CA 0.249 56.658 56.400 0.016 0.000 0.856 159 E CB 0.036 29.746 29.700 0.017 0.000 0.795 159 E HN 0.331 nan 8.360 nan 0.000 0.504 160 N N 1.726 120.441 118.700 0.025 0.000 2.421 160 N HA -0.001 4.740 4.740 0.001 0.000 0.260 160 N C 0.389 175.956 175.510 0.094 0.000 1.173 160 N CA 0.105 53.186 53.050 0.052 0.000 0.960 160 N CB 0.294 38.810 38.487 0.048 0.000 1.273 160 N HN 0.115 nan 8.380 nan 0.000 0.497 161 I N 3.773 124.390 120.570 0.079 0.000 2.830 161 I HA -0.121 4.050 4.170 0.001 0.000 0.263 161 I C 1.494 177.666 176.117 0.091 0.000 1.230 161 I CA 0.522 61.875 61.300 0.088 0.000 1.480 161 I CB 0.177 38.215 38.000 0.063 0.000 1.095 161 I HN 0.582 nan 8.210 nan 0.000 0.455 162 I N 0.086 120.704 120.570 0.080 0.000 2.179 162 I HA -0.374 3.796 4.170 0.001 0.000 0.242 162 I C 2.463 178.618 176.117 0.064 0.000 1.088 162 I CA 1.744 63.079 61.300 0.058 0.000 1.357 162 I CB -0.644 37.383 38.000 0.045 0.000 1.051 162 I HN 0.328 nan 8.210 nan 0.000 0.409 163 H N 0.648 119.719 119.070 0.001 0.000 2.319 163 H HA -0.174 4.382 4.556 0.001 0.000 0.299 163 H C 2.255 177.586 175.328 0.005 0.000 1.092 163 H CA 2.409 58.441 56.048 -0.027 0.000 1.302 163 H CB 0.012 29.784 29.762 0.016 0.000 1.373 163 H HN 0.162 nan 8.280 nan 0.000 0.497 164 T N 0.617 115.340 114.554 0.281 0.000 2.737 164 T HA -0.111 4.240 4.350 0.001 0.000 0.265 164 T C 2.181 177.006 174.700 0.208 0.000 1.038 164 T CA 1.328 63.630 62.100 0.336 0.000 1.144 164 T CB -0.318 68.682 68.868 0.221 0.000 0.866 164 T HN 0.232 nan 8.240 nan 0.000 0.434 165 L N 0.962 122.242 121.223 0.096 0.000 2.127 165 L HA -0.135 4.206 4.340 0.001 0.000 0.211 165 L C 2.389 179.260 176.870 0.002 0.000 1.089 165 L CA 1.043 55.910 54.840 0.046 0.000 0.757 165 L CB -0.512 41.562 42.059 0.024 0.000 0.899 165 L HN 0.151 nan 8.230 nan 0.000 0.434 166 D N -0.866 119.485 120.400 -0.082 0.000 2.178 166 D HA -0.196 4.444 4.640 0.001 0.000 0.201 166 D C 2.041 178.230 176.300 -0.184 0.000 0.980 166 D CA 1.236 55.129 54.000 -0.179 0.000 0.842 166 D CB -0.119 40.494 40.800 -0.311 0.000 0.948 166 D HN 0.334 nan 8.370 nan 0.000 0.472 167 Y N 0.742 120.983 120.300 -0.098 0.000 2.165 167 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 167 Y C 2.484 178.348 175.900 -0.059 0.000 1.155 167 Y CA 1.288 59.341 58.100 -0.079 0.000 1.164 167 Y CB -0.112 38.303 38.460 -0.074 0.000 0.978 167 Y HN -0.119 nan 8.280 nan 0.000 0.513 168 K N 0.545 121.006 120.400 0.102 0.000 2.103 168 K HA -0.138 4.183 4.320 0.001 0.000 0.204 168 K C 2.260 178.867 176.600 0.011 0.000 1.052 168 K CA 0.993 57.302 56.287 0.038 0.000 0.945 168 K CB -0.095 32.415 32.500 0.016 0.000 0.722 168 K HN 0.105 nan 8.250 nan 0.000 0.443 169 R N 0.414 120.911 120.500 -0.005 0.000 2.080 169 R HA -0.108 4.233 4.340 0.001 0.000 0.236 169 R C 1.750 178.038 176.300 -0.021 0.000 1.137 169 R CA 1.939 58.028 56.100 -0.019 0.000 0.943 169 R CB -0.277 30.002 30.300 -0.035 0.000 0.846 169 R HN 0.240 nan 8.270 nan 0.000 0.431 170 L N -0.038 121.166 121.223 -0.030 0.000 2.509 170 L HA 0.126 4.467 4.340 0.001 0.000 0.222 170 L C 0.134 177.006 176.870 0.004 0.000 1.123 170 L CA 0.252 55.078 54.840 -0.023 0.000 0.856 170 L CB -0.065 41.965 42.059 -0.048 0.000 0.985 170 L HN 0.199 nan 8.230 nan 0.000 0.456 171 N N 0.444 119.158 118.700 0.024 0.000 2.790 171 N HA 0.191 4.931 4.740 0.001 0.000 0.256 171 N C -2.143 173.379 175.510 0.020 0.000 1.409 171 N CA -0.962 52.109 53.050 0.035 0.000 0.799 171 N CB 1.438 39.971 38.487 0.076 0.000 1.170 171 N HN -0.129 nan 8.380 nan 0.000 0.507 172 P HA -0.118 nan 4.420 nan 0.000 0.218 172 P C 0.823 178.119 177.300 -0.006 0.000 1.146 172 P CA 1.343 64.443 63.100 -0.001 0.000 0.820 172 P CB 0.381 32.079 31.700 -0.002 0.000 0.778 173 N N -1.769 116.928 118.700 -0.005 0.000 2.353 173 N HA 0.053 4.794 4.740 0.001 0.000 0.185 173 N C 0.774 176.270 175.510 -0.023 0.000 1.098 173 N CA 0.069 53.112 53.050 -0.011 0.000 0.872 173 N CB -0.168 38.315 38.487 -0.007 0.000 0.970 173 N HN 0.272 nan 8.380 nan 0.000 0.467 174 M N 1.479 121.065 119.600 -0.023 0.000 2.228 174 M HA 0.130 4.611 4.480 0.001 0.000 0.351 174 M C -0.508 175.733 176.300 -0.097 0.000 1.233 174 M CA -0.201 55.071 55.300 -0.047 0.000 1.129 174 M CB 0.745 33.338 32.600 -0.013 0.000 1.604 174 M HN -0.113 nan 8.290 nan 0.000 0.457 175 L N 5.441 126.581 121.223 -0.138 0.000 2.410 175 L HA 0.273 4.614 4.340 0.001 0.000 0.273 175 L C -0.836 175.778 176.870 -0.428 0.000 1.152 175 L CA -0.524 54.156 54.840 -0.267 0.000 0.855 175 L CB 0.799 42.756 42.059 -0.170 0.000 1.129 175 L HN 0.457 nan 8.230 nan 0.000 0.463 176 V N 4.437 124.022 119.914 -0.548 0.000 2.447 176 V HA 0.364 4.485 4.120 0.001 0.000 0.292 176 V C -0.789 175.026 176.094 -0.465 0.000 1.021 176 V CA -0.614 61.440 62.300 -0.411 0.000 0.850 176 V CB 1.141 32.867 31.823 -0.162 0.000 1.005 176 V HN 0.425 nan 8.190 nan 0.000 0.426 177 Y N 1.761 122.008 120.300 -0.088 0.000 2.446 177 Y HA 0.627 5.178 4.550 0.001 0.000 0.338 177 Y C 0.737 176.577 175.900 -0.101 0.000 1.055 177 Y CA -0.595 57.447 58.100 -0.096 0.000 1.101 177 Y CB 2.079 40.453 38.460 -0.144 0.000 1.221 177 Y HN 0.540 nan 8.280 nan 0.000 0.460 178 S N 0.337 116.088 115.700 0.084 0.000 2.585 178 S HA 0.438 4.909 4.470 0.001 0.000 0.277 178 S C 0.888 175.469 174.600 -0.032 0.000 1.241 178 S CA -0.254 57.961 58.200 0.026 0.000 1.041 178 S CB 0.780 63.998 63.200 0.029 0.000 0.987 178 S HN 0.957 nan 8.310 nan 0.000 0.512 179 G N 1.919 110.679 108.800 -0.067 0.000 3.314 179 G HA2 0.207 4.168 3.960 0.001 0.000 0.238 179 G HA3 0.207 4.168 3.960 0.001 0.000 0.238 179 G C 0.225 175.066 174.900 -0.097 0.000 1.184 179 G CA -0.167 44.854 45.100 -0.131 0.000 0.806 179 G HN 0.657 nan 8.290 nan 0.000 0.536 180 S N -0.483 115.188 115.700 -0.048 0.000 2.489 180 S HA 0.258 4.729 4.470 0.001 0.000 0.291 180 S C 0.725 175.328 174.600 0.005 0.000 1.151 180 S CA -0.668 57.520 58.200 -0.019 0.000 1.082 180 S CB 1.345 64.547 63.200 0.004 0.000 1.019 180 S HN 0.207 nan 8.310 nan 0.000 0.492 181 D N 3.682 124.098 120.400 0.026 0.000 2.224 181 D HA -0.036 4.604 4.640 0.001 0.000 0.205 181 D C 1.415 177.795 176.300 0.133 0.000 0.965 181 D CA 1.137 55.192 54.000 0.092 0.000 0.852 181 D CB 0.141 41.000 40.800 0.099 0.000 0.947 181 D HN 0.628 nan 8.370 nan 0.000 0.494 182 M N -0.004 119.649 119.600 0.088 0.000 2.562 182 M HA 0.028 4.508 4.480 0.001 0.000 0.257 182 M C 1.410 177.774 176.300 0.107 0.000 1.099 182 M CA 0.515 55.881 55.300 0.109 0.000 1.099 182 M CB 0.418 33.065 32.600 0.078 0.000 1.427 182 M HN -0.083 nan 8.290 nan 0.000 0.489 183 L N -0.484 120.783 121.223 0.074 0.000 2.818 183 L HA 0.187 4.527 4.340 0.001 0.000 0.243 183 L C 1.595 178.487 176.870 0.037 0.000 1.185 183 L CA -0.308 54.566 54.840 0.058 0.000 0.988 183 L CB -0.021 42.066 42.059 0.046 0.000 1.292 183 L HN 0.250 nan 8.230 nan 0.000 0.519 184 I N 0.574 121.163 120.570 0.032 0.000 2.127 184 I HA -0.301 3.869 4.170 0.001 0.000 0.241 184 I C 2.786 178.896 176.117 -0.012 0.000 1.075 184 I CA 1.628 62.927 61.300 -0.001 0.000 1.334 184 I CB -0.290 37.690 38.000 -0.032 0.000 1.040 184 I HN 0.324 nan 8.210 nan 0.000 0.405 185 A N 0.201 123.010 122.820 -0.018 0.000 1.902 185 A HA -0.196 4.125 4.320 0.001 0.000 0.217 185 A C 2.400 179.972 177.584 -0.019 0.000 1.181 185 A CA 2.485 54.498 52.037 -0.039 0.000 0.623 185 A CB -1.100 17.853 19.000 -0.078 0.000 0.818 185 A HN 0.405 nan 8.150 nan 0.000 0.443 186 T N -0.430 114.126 114.554 0.004 0.000 2.701 186 T HA -0.102 4.248 4.350 0.001 0.000 0.263 186 T C 1.907 176.615 174.700 0.013 0.000 1.040 186 T CA 1.510 63.620 62.100 0.015 0.000 1.147 186 T CB -0.487 68.404 68.868 0.037 0.000 0.865 186 T HN 0.127 nan 8.240 nan 0.000 0.426 187 V N 1.861 121.785 119.914 0.017 0.000 2.282 187 V HA -0.230 3.890 4.120 0.001 0.000 0.249 187 V C 2.877 178.976 176.094 0.007 0.000 1.057 187 V CA 1.883 64.193 62.300 0.017 0.000 1.032 187 V CB -1.176 30.661 31.823 0.024 0.000 0.645 187 V HN 0.552 nan 8.190 nan 0.000 0.447 188 A N -0.574 122.246 122.820 0.000 0.000 1.972 188 A HA -0.175 4.146 4.320 0.001 0.000 0.219 188 A C 2.399 179.977 177.584 -0.009 0.000 1.169 188 A CA 2.127 54.160 52.037 -0.006 0.000 0.635 188 A CB -0.483 18.507 19.000 -0.017 0.000 0.810 188 A HN 0.555 nan 8.150 nan 0.000 0.446 189 S N -1.547 114.147 115.700 -0.009 0.000 2.446 189 S HA -0.036 4.435 4.470 0.001 0.000 0.225 189 S C 1.690 176.287 174.600 -0.004 0.000 1.016 189 S CA 1.312 59.506 58.200 -0.009 0.000 0.943 189 S CB -0.120 63.073 63.200 -0.012 0.000 0.786 189 S HN 0.588 nan 8.310 nan 0.000 0.508 190 T N 0.466 115.021 114.554 0.001 0.000 3.145 190 T HA 0.406 4.756 4.350 0.001 0.000 0.255 190 T C 1.080 175.781 174.700 0.000 0.000 1.039 190 T CA 0.696 62.798 62.100 0.003 0.000 0.928 190 T CB -0.573 68.302 68.868 0.010 0.000 1.029 190 T HN 0.548 nan 8.240 nan 0.000 0.554 191 G N 1.249 110.047 108.800 -0.004 0.000 2.136 191 G HA2 -0.187 3.773 3.960 0.001 0.000 0.242 191 G HA3 -0.187 3.773 3.960 0.001 0.000 0.242 191 G C -0.008 174.883 174.900 -0.015 0.000 0.989 191 G CA 0.338 45.433 45.100 -0.008 0.000 0.682 191 G HN 0.558 nan 8.290 nan 0.000 0.522 192 L N -0.362 120.853 121.223 -0.014 0.000 2.472 192 L HA 0.491 4.832 4.340 0.001 0.000 0.256 192 L C 1.109 177.954 176.870 -0.042 0.000 1.111 192 L CA -0.822 53.999 54.840 -0.031 0.000 0.800 192 L CB 0.446 42.496 42.059 -0.015 0.000 1.286 192 L HN -0.053 nan 8.230 nan 0.000 0.479 193 D N 0.007 120.345 120.400 -0.103 0.000 2.350 193 D HA 0.219 4.860 4.640 0.001 0.000 0.213 193 D C 0.690 177.057 176.300 0.111 0.000 1.031 193 D CA 0.787 54.727 54.000 -0.100 0.000 0.861 193 D CB 1.007 41.608 40.800 -0.333 0.000 0.926 193 D HN 0.690 nan 8.370 nan 0.000 0.520 194 G N 0.350 109.242 108.800 0.154 0.000 2.270 194 G HA2 -0.097 3.863 3.960 0.001 0.000 0.268 194 G HA3 -0.097 3.863 3.960 0.001 0.000 0.268 194 G C -1.422 173.599 174.900 0.200 0.000 1.312 194 G CA -0.886 44.323 45.100 0.181 0.000 1.050 194 G HN 0.089 nan 8.290 nan 0.000 0.474 195 N N -0.826 117.916 118.700 0.070 0.000 2.260 195 N HA 0.498 5.239 4.740 0.001 0.000 0.293 195 N C -1.246 174.172 175.510 -0.153 0.000 1.058 195 N CA -0.475 52.563 53.050 -0.021 0.000 0.824 195 N CB 2.884 41.351 38.487 -0.033 0.000 1.551 195 N HN 0.420 nan 8.380 nan 0.000 0.475 196 V N 1.560 121.346 119.914 -0.213 0.000 2.304 196 V HA 0.483 4.603 4.120 0.001 0.000 0.269 196 V C -0.072 175.895 176.094 -0.212 0.000 1.036 196 V CA -0.512 61.598 62.300 -0.317 0.000 0.840 196 V CB 0.524 32.032 31.823 -0.525 0.000 1.036 196 V HN 0.759 nan 8.190 nan 0.000 0.466 197 A N 3.765 126.491 122.820 -0.157 0.000 2.291 197 A HA 0.776 5.097 4.320 0.001 0.000 0.311 197 A C 1.154 178.685 177.584 -0.088 0.000 1.224 197 A CA 0.116 52.094 52.037 -0.098 0.000 0.821 197 A CB 1.418 20.372 19.000 -0.076 0.000 1.172 197 A HN 1.008 nan 8.150 nan 0.000 0.494 198 A N 2.626 125.415 122.820 -0.052 0.000 1.940 198 A HA 0.042 4.363 4.320 0.001 0.000 0.219 198 A C 2.041 179.549 177.584 -0.126 0.000 1.176 198 A CA 2.229 54.253 52.037 -0.022 0.000 0.631 198 A CB -0.791 18.244 19.000 0.059 0.000 0.814 198 A HN 1.412 nan 8.150 nan 0.000 0.446 199 G N -0.376 108.303 108.800 -0.202 0.000 2.679 199 G HA2 -0.015 3.945 3.960 0.001 0.000 0.212 199 G HA3 -0.015 3.945 3.960 0.001 0.000 0.212 199 G C 1.625 176.145 174.900 -0.633 0.000 1.137 199 G CA 1.247 45.951 45.100 -0.660 0.000 0.787 199 G HN 0.850 nan 8.290 nan 0.000 0.534 200 S N 0.318 115.840 115.700 -0.296 0.000 2.555 200 S HA -0.037 4.433 4.470 0.001 0.000 0.230 200 S C 1.888 176.381 174.600 -0.179 0.000 0.978 200 S CA 0.624 58.682 58.200 -0.236 0.000 0.934 200 S CB -0.319 62.779 63.200 -0.170 0.000 0.766 200 S HN 0.370 nan 8.310 nan 0.000 0.533 201 N N 1.320 119.926 118.700 -0.158 0.000 2.120 201 N HA -0.086 4.654 4.740 0.001 0.000 0.188 201 N C 1.479 177.103 175.510 0.189 0.000 1.024 201 N CA 1.959 55.065 53.050 0.093 0.000 0.852 201 N CB -0.253 38.356 38.487 0.202 0.000 1.003 201 N HN 0.893 nan 8.380 nan 0.000 0.424 202 Y N -1.605 118.771 120.300 0.125 0.000 2.498 202 Y HA 0.457 5.007 4.550 0.001 0.000 0.259 202 Y C 0.906 176.829 175.900 0.038 0.000 1.086 202 Y CA -0.166 58.010 58.100 0.128 0.000 1.287 202 Y CB 0.080 38.668 38.460 0.213 0.000 1.146 202 Y HN -0.200 nan 8.280 nan 0.000 0.523 203 L N 3.358 124.509 121.223 -0.120 0.000 2.839 203 L HA 0.347 4.687 4.340 0.001 0.000 0.259 203 L C -1.798 174.960 176.870 -0.187 0.000 1.369 203 L CA -1.460 53.279 54.840 -0.167 0.000 0.845 203 L CB 1.245 43.174 42.059 -0.217 0.000 1.181 203 L HN -0.082 nan 8.230 nan 0.000 0.529 204 P HA -0.180 nan 4.420 nan 0.000 0.216 204 P C 0.860 178.082 177.300 -0.130 0.000 1.150 204 P CA 1.357 64.382 63.100 -0.125 0.000 0.837 204 P CB 0.546 32.203 31.700 -0.073 0.000 0.786 205 E N -0.001 120.136 120.200 -0.105 0.000 2.085 205 E HA -0.123 4.227 4.350 0.001 0.000 0.194 205 E C 2.200 178.721 176.600 -0.133 0.000 0.994 205 E CA 1.056 57.398 56.400 -0.096 0.000 0.801 205 E CB -1.253 28.405 29.700 -0.069 0.000 0.743 205 E HN 0.065 nan 8.360 nan 0.000 0.453 206 V N 1.082 120.885 119.914 -0.185 0.000 2.307 206 V HA -0.270 3.851 4.120 0.001 0.000 0.245 206 V C 2.541 178.457 176.094 -0.297 0.000 1.045 206 V CA 2.195 64.354 62.300 -0.235 0.000 1.024 206 V CB -1.088 30.563 31.823 -0.285 0.000 0.651 206 V HN 0.547 nan 8.190 nan 0.000 0.449 207 T N -1.950 112.386 114.554 -0.362 0.000 2.821 207 T HA -0.143 4.208 4.350 0.001 0.000 0.267 207 T C 1.816 176.400 174.700 -0.193 0.000 1.046 207 T CA 1.611 63.514 62.100 -0.328 0.000 1.139 207 T CB -0.549 68.137 68.868 -0.303 0.000 0.871 207 T HN 0.225 nan 8.240 nan 0.000 0.454 208 V N 1.930 121.750 119.914 -0.157 0.000 2.358 208 V HA -0.154 3.967 4.120 0.001 0.000 0.246 208 V C 3.042 179.078 176.094 -0.098 0.000 1.047 208 V CA 2.239 64.473 62.300 -0.110 0.000 1.035 208 V CB -1.245 30.523 31.823 -0.092 0.000 0.658 208 V HN 0.573 nan 8.190 nan 0.000 0.452 209 T N 0.291 114.781 114.554 -0.106 0.000 2.821 209 T HA -0.060 4.291 4.350 0.001 0.000 0.267 209 T C 1.823 176.468 174.700 -0.092 0.000 1.046 209 T CA 1.518 63.565 62.100 -0.088 0.000 1.139 209 T CB -0.250 68.567 68.868 -0.085 0.000 0.871 209 T HN 0.341 nan 8.240 nan 0.000 0.454 210 I N 1.109 121.609 120.570 -0.117 0.000 2.127 210 I HA -0.217 3.953 4.170 0.001 0.000 0.241 210 I C 2.736 178.803 176.117 -0.083 0.000 1.075 210 I CA 1.307 62.544 61.300 -0.106 0.000 1.334 210 I CB -0.401 37.526 38.000 -0.122 0.000 1.040 210 I HN 0.116 nan 8.210 nan 0.000 0.405 211 K N 1.812 122.164 120.400 -0.081 0.000 2.020 211 K HA -0.251 4.070 4.320 0.001 0.000 0.212 211 K C 2.067 178.636 176.600 -0.050 0.000 1.050 211 K CA 1.929 58.181 56.287 -0.059 0.000 0.929 211 K CB -0.170 32.294 32.500 -0.059 0.000 0.714 211 K HN 0.315 nan 8.250 nan 0.000 0.443 212 K N 0.541 120.909 120.400 -0.053 0.000 2.026 212 K HA -0.109 4.211 4.320 0.001 0.000 0.208 212 K C 2.379 178.954 176.600 -0.043 0.000 1.048 212 K CA 1.527 57.787 56.287 -0.044 0.000 0.929 212 K CB -0.255 32.219 32.500 -0.043 0.000 0.713 212 K HN 0.143 nan 8.250 nan 0.000 0.439 213 L N 0.660 121.853 121.223 -0.051 0.000 2.042 213 L HA -0.236 4.105 4.340 0.001 0.000 0.210 213 L C 2.622 179.463 176.870 -0.048 0.000 1.076 213 L CA 1.342 56.151 54.840 -0.050 0.000 0.749 213 L CB -0.628 41.394 42.059 -0.061 0.000 0.893 213 L HN 0.250 nan 8.230 nan 0.000 0.432 214 A N -0.942 121.848 122.820 -0.051 0.000 1.969 214 A HA -0.153 4.168 4.320 0.001 0.000 0.218 214 A C 2.185 179.749 177.584 -0.033 0.000 1.169 214 A CA 1.250 53.260 52.037 -0.045 0.000 0.635 214 A CB -0.278 18.695 19.000 -0.045 0.000 0.810 214 A HN 0.279 nan 8.150 nan 0.000 0.445 215 M N 0.008 119.590 119.600 -0.030 0.000 2.562 215 M HA 0.026 4.506 4.480 0.001 0.000 0.257 215 M C 0.843 177.130 176.300 -0.021 0.000 1.099 215 M CA 0.743 56.029 55.300 -0.022 0.000 1.099 215 M CB -1.023 31.565 32.600 -0.020 0.000 1.427 215 M HN 0.481 nan 8.290 nan 0.000 0.489 216 E N 0.008 120.193 120.200 -0.025 0.000 2.403 216 E HA 0.084 4.434 4.350 0.001 0.000 0.188 216 E C -0.007 176.580 176.600 -0.023 0.000 1.056 216 E CA -0.276 56.111 56.400 -0.022 0.000 0.892 216 E CB 0.266 29.951 29.700 -0.024 0.000 1.049 216 E HN 0.097 nan 8.360 nan 0.000 0.465 217 R N 0.534 121.019 120.500 -0.024 0.000 3.627 217 R HA -0.191 4.150 4.340 0.001 0.000 0.281 217 R C -0.651 175.632 176.300 -0.028 0.000 1.140 217 R CA 0.714 56.800 56.100 -0.024 0.000 0.761 217 R CB -2.426 27.863 30.300 -0.018 0.000 1.181 217 R HN 0.252 nan 8.270 nan 0.000 0.472 218 K N 0.549 120.928 120.400 -0.034 0.000 2.535 218 K HA 0.154 4.474 4.320 0.001 0.000 0.242 218 K C 1.468 178.036 176.600 -0.053 0.000 1.210 218 K CA -0.301 55.962 56.287 -0.039 0.000 1.178 218 K CB 0.112 32.590 32.500 -0.038 0.000 1.778 218 K HN 0.012 nan 8.250 nan 0.000 0.372 219 I N 1.156 121.695 120.570 -0.052 0.000 2.315 219 I HA -0.232 3.939 4.170 0.001 0.000 0.248 219 I C 1.275 177.333 176.117 -0.097 0.000 1.117 219 I CA 1.759 63.018 61.300 -0.069 0.000 1.404 219 I CB 0.163 38.132 38.000 -0.051 0.000 1.071 219 I HN 0.362 nan 8.210 nan 0.000 0.419 220 D N 0.547 120.901 120.400 -0.076 0.000 2.123 220 D HA -0.204 4.437 4.640 0.001 0.000 0.196 220 D C 2.129 178.364 176.300 -0.108 0.000 0.992 220 D CA 1.418 55.367 54.000 -0.085 0.000 0.833 220 D CB -0.164 40.609 40.800 -0.046 0.000 0.954 220 D HN 0.502 nan 8.370 nan 0.000 0.455 221 E N 0.155 120.305 120.200 -0.084 0.000 2.107 221 E HA -0.039 4.312 4.350 0.001 0.000 0.191 221 E C 2.093 178.627 176.600 -0.110 0.000 0.982 221 E CA 0.680 57.031 56.400 -0.080 0.000 0.809 221 E CB 0.022 29.688 29.700 -0.056 0.000 0.756 221 E HN 0.169 nan 8.360 nan 0.000 0.459 222 A N 1.180 123.929 122.820 -0.119 0.000 1.908 222 A HA -0.181 4.140 4.320 0.001 0.000 0.218 222 A C 2.145 179.599 177.584 -0.218 0.000 1.181 222 A CA 1.125 53.081 52.037 -0.135 0.000 0.627 222 A CB -0.588 18.345 19.000 -0.110 0.000 0.818 222 A HN 0.153 nan 8.150 nan 0.000 0.445 223 L N -1.068 119.963 121.223 -0.320 0.000 2.109 223 L HA -0.141 4.200 4.340 0.001 0.000 0.207 223 L C 2.611 179.022 176.870 -0.765 0.000 1.086 223 L CA 1.716 56.152 54.840 -0.673 0.000 0.760 223 L CB -0.384 41.221 42.059 -0.757 0.000 0.910 223 L HN 0.484 nan 8.230 nan 0.000 0.437 224 K N 0.429 120.601 120.400 -0.380 0.000 2.063 224 K HA -0.244 4.076 4.320 0.001 0.000 0.208 224 K C 2.086 178.641 176.600 -0.075 0.000 1.048 224 K CA 1.488 57.675 56.287 -0.165 0.000 0.928 224 K CB -0.072 32.386 32.500 -0.070 0.000 0.713 224 K HN 0.073 nan 8.250 nan 0.000 0.442 225 L N 1.093 122.260 121.223 -0.094 0.000 2.131 225 L HA -0.067 4.273 4.340 0.001 0.000 0.206 225 L C 2.324 179.198 176.870 0.006 0.000 1.087 225 L CA 1.567 56.387 54.840 -0.034 0.000 0.767 225 L CB -0.575 41.448 42.059 -0.060 0.000 0.917 225 L HN 0.248 nan 8.230 nan 0.000 0.441 226 Q N -0.275 119.488 119.800 -0.063 0.000 2.096 226 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 226 Q C 2.067 178.220 176.000 0.254 0.000 0.982 226 Q CA 2.266 58.093 55.803 0.039 0.000 0.850 226 Q CB -0.604 28.089 28.738 -0.075 0.000 0.901 226 Q HN 0.619 nan 8.270 nan 0.000 0.422 227 F N -0.750 119.232 119.950 0.054 0.000 2.234 227 F HA -0.114 4.413 4.527 0.001 0.000 0.299 227 F C 1.911 177.745 175.800 0.057 0.000 1.087 227 F CA 0.062 58.090 58.000 0.047 0.000 1.340 227 F CB 0.035 39.054 39.000 0.032 0.000 1.031 227 F HN 0.096 nan 8.300 nan 0.000 0.500 228 L N -0.552 120.818 121.223 0.245 0.000 2.027 228 L HA -0.255 4.085 4.340 0.001 0.000 0.206 228 L C 2.486 179.467 176.870 0.185 0.000 1.074 228 L CA 1.273 56.218 54.840 0.176 0.000 0.745 228 L CB -0.715 41.424 42.059 0.133 0.000 0.898 228 L HN 0.135 nan 8.230 nan 0.000 0.433 229 H N 0.494 119.612 119.070 0.080 0.000 2.319 229 H HA -0.226 4.331 4.556 0.001 0.000 0.297 229 H C 1.833 177.218 175.328 0.096 0.000 1.097 229 H CA 2.048 58.135 56.048 0.064 0.000 1.285 229 H CB -0.130 29.646 29.762 0.024 0.000 1.368 229 H HN 0.260 nan 8.280 nan 0.000 0.495 230 D N 0.282 120.743 120.400 0.103 0.000 2.158 230 D HA -0.158 4.482 4.640 0.001 0.000 0.197 230 D C 2.006 178.308 176.300 0.003 0.000 0.995 230 D CA 1.497 55.517 54.000 0.035 0.000 0.846 230 D CB -0.233 40.624 40.800 0.095 0.000 0.941 230 D HN 0.648 nan 8.370 nan 0.000 0.456 231 E N -0.110 120.114 120.200 0.041 0.000 2.152 231 E HA -0.077 4.274 4.350 0.001 0.000 0.192 231 E C 2.261 178.881 176.600 0.035 0.000 0.983 231 E CA 0.373 56.794 56.400 0.035 0.000 0.818 231 E CB 0.238 29.973 29.700 0.059 0.000 0.758 231 E HN 0.114 nan 8.360 nan 0.000 0.467 232 V N 1.651 121.591 119.914 0.043 0.000 2.307 232 V HA -0.239 3.882 4.120 0.001 0.000 0.245 232 V C 2.225 178.342 176.094 0.038 0.000 1.045 232 V CA 1.091 63.437 62.300 0.077 0.000 1.024 232 V CB -0.378 31.542 31.823 0.162 0.000 0.651 232 V HN 0.265 nan 8.190 nan 0.000 0.449 233 I N 0.439 120.983 120.570 -0.043 0.000 2.151 233 I HA -0.270 3.900 4.170 0.001 0.000 0.243 233 I C 2.558 178.681 176.117 0.010 0.000 1.080 233 I CA 1.758 63.052 61.300 -0.010 0.000 1.339 233 I CB -1.370 36.583 38.000 -0.079 0.000 1.039 233 I HN 0.467 nan 8.210 nan 0.000 0.409 234 E N 0.690 120.885 120.200 -0.007 0.000 2.085 234 E HA -0.204 4.147 4.350 0.001 0.000 0.194 234 E C 2.324 178.911 176.600 -0.022 0.000 0.994 234 E CA 1.463 57.854 56.400 -0.014 0.000 0.801 234 E CB -0.152 29.536 29.700 -0.021 0.000 0.743 234 E HN 0.526 nan 8.360 nan 0.000 0.453 235 A N 1.352 124.166 122.820 -0.011 0.000 1.902 235 A HA -0.218 4.103 4.320 0.001 0.000 0.217 235 A C 2.307 179.882 177.584 -0.015 0.000 1.181 235 A CA 1.951 53.976 52.037 -0.020 0.000 0.623 235 A CB -0.723 18.278 19.000 0.002 0.000 0.818 235 A HN 0.343 nan 8.150 nan 0.000 0.443 236 S N -0.159 115.545 115.700 0.006 0.000 2.442 236 S HA -0.168 4.303 4.470 0.001 0.000 0.236 236 S C 1.812 176.439 174.600 0.045 0.000 1.007 236 S CA 1.275 59.491 58.200 0.027 0.000 0.965 236 S CB -0.431 62.794 63.200 0.041 0.000 0.773 236 S HN 0.627 nan 8.310 nan 0.000 0.504 237 R N 0.263 120.771 120.500 0.013 0.000 2.240 237 R HA 0.339 4.679 4.340 0.001 0.000 0.203 237 R C 2.015 178.277 176.300 -0.064 0.000 1.011 237 R CA 0.822 56.923 56.100 0.002 0.000 1.007 237 R CB -0.415 29.885 30.300 -0.001 0.000 0.911 237 R HN 0.461 nan 8.270 nan 0.000 0.468 238 I N -0.084 120.394 120.570 -0.154 0.000 2.163 238 I HA -0.283 3.887 4.170 0.001 0.000 0.243 238 I C 1.159 176.983 176.117 -0.489 0.000 1.085 238 I CA 1.753 62.821 61.300 -0.388 0.000 1.347 238 I CB -0.066 37.586 38.000 -0.580 0.000 1.044 238 I HN 0.106 nan 8.210 nan 0.000 0.408 239 F N 0.223 120.177 119.950 0.007 0.000 2.678 239 F HA 0.408 4.935 4.527 0.001 0.000 0.305 239 F C 0.873 176.694 175.800 0.035 0.000 1.090 239 F CA 0.124 58.133 58.000 0.014 0.000 1.272 239 F CB 0.658 39.661 39.000 0.005 0.000 1.060 239 F HN 0.069 nan 8.300 nan 0.000 0.576 240 G N 0.722 109.610 108.800 0.147 0.000 3.367 240 G HA2 -0.116 3.844 3.960 0.001 0.000 0.686 240 G HA3 -0.116 3.844 3.960 0.001 0.000 0.686 240 G C 0.527 175.515 174.900 0.146 0.000 1.146 240 G CA -0.244 44.935 45.100 0.132 0.000 0.913 240 G HN 0.242 nan 8.290 nan 0.000 0.554 241 S N 1.799 117.576 115.700 0.129 0.000 2.383 241 S HA -0.034 4.436 4.470 0.001 0.000 0.227 241 S C 2.405 177.118 174.600 0.188 0.000 1.026 241 S CA 1.589 59.877 58.200 0.146 0.000 0.981 241 S CB -0.223 63.059 63.200 0.137 0.000 0.818 241 S HN 0.794 nan 8.310 nan 0.000 0.472 242 L N 1.204 122.543 121.223 0.193 0.000 2.093 242 L HA -0.023 4.317 4.340 0.001 0.000 0.208 242 L C 2.947 180.017 176.870 0.334 0.000 1.085 242 L CA 1.251 56.236 54.840 0.243 0.000 0.755 242 L CB -0.651 41.531 42.059 0.205 0.000 0.904 242 L HN 0.343 nan 8.230 nan 0.000 0.435 243 S N -0.733 115.119 115.700 0.253 0.000 2.357 243 S HA -0.137 4.334 4.470 0.001 0.000 0.221 243 S C 2.183 176.948 174.600 0.275 0.000 1.031 243 S CA 1.404 59.744 58.200 0.234 0.000 0.982 243 S CB -0.083 63.208 63.200 0.152 0.000 0.853 243 S HN 0.322 nan 8.310 nan 0.000 0.458 244 S N 2.412 118.237 115.700 0.208 0.000 2.400 244 S HA -0.088 4.382 4.470 0.001 0.000 0.232 244 S C 1.683 176.347 174.600 0.107 0.000 1.025 244 S CA 0.833 59.118 58.200 0.142 0.000 0.993 244 S CB -0.497 62.773 63.200 0.116 0.000 0.808 244 S HN 0.429 nan 8.310 nan 0.000 0.478 245 N N 0.812 119.617 118.700 0.175 0.000 2.149 245 N HA -0.108 4.633 4.740 0.001 0.000 0.188 245 N C 1.346 176.896 175.510 0.066 0.000 1.019 245 N CA 1.287 54.425 53.050 0.147 0.000 0.857 245 N CB -0.526 38.075 38.487 0.189 0.000 0.997 245 N HN 0.499 nan 8.380 nan 0.000 0.426 246 Y N 0.767 121.103 120.300 0.061 0.000 2.114 246 Y HA -0.099 4.451 4.550 0.001 0.000 0.284 246 Y C 2.513 178.396 175.900 -0.028 0.000 1.143 246 Y CA 0.775 58.885 58.100 0.016 0.000 1.135 246 Y CB -0.757 37.715 38.460 0.021 0.000 0.980 246 Y HN -0.164 nan 8.280 nan 0.000 0.499 247 V N 0.055 120.047 119.914 0.129 0.000 2.343 247 V HA -0.279 3.841 4.120 0.001 0.000 0.247 247 V C 2.213 178.288 176.094 -0.032 0.000 1.051 247 V CA 1.674 63.985 62.300 0.018 0.000 1.036 247 V CB -0.767 31.044 31.823 -0.020 0.000 0.654 247 V HN 0.380 nan 8.190 nan 0.000 0.451 248 L N -0.547 120.628 121.223 -0.079 0.000 2.141 248 L HA -0.126 4.214 4.340 0.001 0.000 0.209 248 L C 2.593 179.526 176.870 0.106 0.000 1.094 248 L CA 1.643 56.419 54.840 -0.106 0.000 0.763 248 L CB -0.976 40.745 42.059 -0.564 0.000 0.908 248 L HN 0.327 nan 8.230 nan 0.000 0.437 249 T N -0.347 114.256 114.554 0.081 0.000 2.708 249 T HA -0.246 4.104 4.350 0.001 0.000 0.266 249 T C 1.901 176.521 174.700 -0.134 0.000 1.037 249 T CA 1.622 63.746 62.100 0.039 0.000 1.146 249 T CB -0.127 68.681 68.868 -0.099 0.000 0.865 249 T HN 0.262 nan 8.240 nan 0.000 0.435 250 K N -0.127 120.197 120.400 -0.125 0.000 2.032 250 K HA -0.206 4.115 4.320 0.001 0.000 0.209 250 K C 2.229 178.778 176.600 -0.084 0.000 1.048 250 K CA 1.467 57.674 56.287 -0.134 0.000 0.927 250 K CB -0.391 32.077 32.500 -0.054 0.000 0.712 250 K HN 0.363 nan 8.250 nan 0.000 0.441 251 Y N 0.229 120.412 120.300 -0.194 0.000 2.114 251 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 251 Y C 1.672 177.409 175.900 -0.271 0.000 1.143 251 Y CA 1.988 59.916 58.100 -0.287 0.000 1.135 251 Y CB -0.425 37.761 38.460 -0.456 0.000 0.980 251 Y HN 0.068 nan 8.280 nan 0.000 0.499 252 F N -0.722 119.179 119.950 -0.082 0.000 2.335 252 F HA -0.100 4.427 4.527 0.001 0.000 0.296 252 F C 2.179 177.894 175.800 -0.143 0.000 1.091 252 F CA 0.751 58.670 58.000 -0.136 0.000 1.399 252 F CB 0.020 39.059 39.000 0.065 0.000 1.067 252 F HN 0.041 nan 8.300 nan 0.000 0.520 253 Q N -0.716 119.072 119.800 -0.019 0.000 2.378 253 Q HA 0.261 4.601 4.340 0.001 0.000 0.216 253 Q C 1.892 177.759 176.000 -0.222 0.000 0.892 253 Q CA 0.918 56.630 55.803 -0.152 0.000 0.931 253 Q CB 0.829 29.369 28.738 -0.331 0.000 1.086 253 Q HN 0.493 nan 8.270 nan 0.000 0.528 254 G N 0.896 109.555 108.800 -0.236 0.000 2.232 254 G HA2 -0.268 3.693 3.960 0.001 0.000 0.226 254 G HA3 -0.268 3.693 3.960 0.001 0.000 0.226 254 G C -0.077 174.813 174.900 -0.017 0.000 0.996 254 G CA 0.281 45.326 45.100 -0.092 0.000 0.626 254 G HN 0.362 nan 8.290 nan 0.000 0.509 255 Y N 1.451 121.764 120.300 0.021 0.000 2.549 255 Y HA 0.739 5.289 4.550 0.001 0.000 0.339 255 Y C -0.057 175.841 175.900 -0.003 0.000 1.053 255 Y CA -1.789 56.318 58.100 0.011 0.000 1.105 255 Y CB 1.008 39.481 38.460 0.021 0.000 1.258 255 Y HN 0.206 nan 8.280 nan 0.000 0.478 256 D N 1.842 122.341 120.400 0.166 0.000 2.294 256 D HA 0.215 4.855 4.640 0.001 0.000 0.250 256 D C -0.407 175.976 176.300 0.138 0.000 1.058 256 D CA -0.559 53.489 54.000 0.079 0.000 0.950 256 D CB 2.201 43.007 40.800 0.010 0.000 1.158 256 D HN 0.836 nan 8.370 nan 0.000 0.453 257 L N 0.958 122.236 121.223 0.092 0.000 3.066 257 L HA 0.290 4.630 4.340 0.001 0.000 0.265 257 L C 1.418 178.409 176.870 0.202 0.000 1.232 257 L CA -0.076 54.834 54.840 0.117 0.000 1.031 257 L CB -0.063 41.985 42.059 -0.019 0.000 1.379 257 L HN 0.899 nan 8.230 nan 0.000 0.563 258 G N 0.349 109.168 108.800 0.032 0.000 2.556 258 G HA2 -0.334 3.627 3.960 0.001 0.000 0.283 258 G HA3 -0.334 3.627 3.960 0.001 0.000 0.283 258 G C -0.554 174.151 174.900 -0.325 0.000 1.177 258 G CA 0.042 45.042 45.100 -0.167 0.000 0.978 258 G HN 0.153 nan 8.290 nan 0.000 0.554 259 Y N 2.013 122.376 120.300 0.103 0.000 2.509 259 Y HA 0.640 5.190 4.550 0.001 0.000 0.341 259 Y C -1.606 174.144 175.900 -0.249 0.000 1.038 259 Y CA -1.588 56.441 58.100 -0.117 0.000 1.089 259 Y CB 2.013 40.451 38.460 -0.036 0.000 1.241 259 Y HN 0.511 nan 8.280 nan 0.000 0.468 260 P HA 0.170 nan 4.420 nan 0.000 0.289 260 P C -1.036 176.057 177.300 -0.345 0.000 1.299 260 P CA -0.669 62.217 63.100 -0.357 0.000 0.766 260 P CB 0.915 32.333 31.700 -0.471 0.000 1.226 261 R N 0.588 120.722 120.500 -0.611 0.000 2.215 261 R HA 0.409 4.750 4.340 0.001 0.000 0.336 261 R C -2.330 173.661 176.300 -0.515 0.000 0.996 261 R CA -2.124 53.504 56.100 -0.786 0.000 0.847 261 R CB 0.054 29.662 30.300 -1.153 0.000 1.127 261 R HN 0.281 nan 8.270 nan 0.000 0.465 262 P HA -0.004 nan 4.420 nan 0.000 0.264 262 P C -2.033 174.920 177.300 -0.579 0.000 1.183 262 P CA -0.781 61.839 63.100 -0.801 0.000 0.763 262 P CB 0.473 31.751 31.700 -0.704 0.000 0.807 263 P HA 0.067 nan 4.420 nan 0.000 0.249 263 P C -0.045 176.822 177.300 -0.721 0.000 1.241 263 P CA 0.571 63.145 63.100 -0.878 0.000 0.781 263 P CB 0.266 31.764 31.700 -0.336 0.000 1.088 264 I N 1.289 121.563 120.570 -0.493 0.000 2.293 264 I HA 0.177 4.348 4.170 0.001 0.000 0.299 264 I C 0.554 176.500 176.117 -0.286 0.000 1.153 264 I CA -0.963 60.187 61.300 -0.249 0.000 1.302 264 I CB -1.575 36.354 38.000 -0.118 0.000 1.460 264 I HN -0.192 nan 8.210 nan 0.000 0.552 265 F N 7.498 127.421 119.950 -0.045 0.000 2.375 265 F HA 0.393 4.921 4.527 0.001 0.000 0.333 265 F C -1.505 174.264 175.800 -0.053 0.000 1.104 265 F CA -1.875 56.092 58.000 -0.057 0.000 1.149 265 F CB 0.448 39.424 39.000 -0.041 0.000 1.190 265 F HN 0.310 nan 8.300 nan 0.000 0.533 266 P HA 0.106 nan 4.420 nan 0.000 0.274 266 P C -0.587 176.744 177.300 0.052 0.000 1.231 266 P CA -0.214 62.920 63.100 0.057 0.000 0.790 266 P CB 0.793 32.561 31.700 0.113 0.000 0.951 267 L N 1.886 123.113 121.223 0.007 0.000 2.483 267 L HA 0.059 4.400 4.340 0.001 0.000 0.276 267 L C 1.327 178.148 176.870 -0.082 0.000 1.213 267 L CA 0.003 54.804 54.840 -0.065 0.000 0.843 267 L CB -0.264 41.727 42.059 -0.113 0.000 1.107 267 L HN 0.501 nan 8.230 nan 0.000 0.487 268 D N 0.215 120.533 120.400 -0.136 0.000 2.433 268 D HA 0.024 4.665 4.640 0.001 0.000 0.255 268 D C 0.495 176.714 176.300 -0.134 0.000 1.226 268 D CA -0.534 53.399 54.000 -0.112 0.000 1.015 268 D CB 0.578 41.311 40.800 -0.113 0.000 1.091 268 D HN 0.375 nan 8.370 nan 0.000 0.527 269 D N -0.736 119.605 120.400 -0.098 0.000 2.104 269 D HA -0.190 4.451 4.640 0.001 0.000 0.194 269 D C 1.582 177.806 176.300 -0.127 0.000 0.994 269 D CA 1.436 55.379 54.000 -0.095 0.000 0.830 269 D CB -0.159 40.603 40.800 -0.062 0.000 0.959 269 D HN 0.618 nan 8.370 nan 0.000 0.452 270 E N 1.287 121.404 120.200 -0.140 0.000 2.077 270 E HA -0.175 4.175 4.350 0.001 0.000 0.193 270 E C 1.832 178.283 176.600 -0.248 0.000 0.989 270 E CA 1.265 57.575 56.400 -0.151 0.000 0.800 270 E CB -0.081 29.547 29.700 -0.120 0.000 0.746 270 E HN 0.326 nan 8.360 nan 0.000 0.452 271 E N 0.162 120.107 120.200 -0.426 0.000 2.051 271 E HA -0.235 4.116 4.350 0.001 0.000 0.192 271 E C 2.107 178.404 176.600 -0.504 0.000 0.991 271 E CA 1.243 57.123 56.400 -0.868 0.000 0.799 271 E CB -0.209 28.828 29.700 -1.104 0.000 0.748 271 E HN 0.432 nan 8.360 nan 0.000 0.449 272 E N 1.133 121.149 120.200 -0.307 0.000 2.097 272 E HA -0.255 4.095 4.350 0.001 0.000 0.196 272 E C 2.094 178.593 176.600 -0.169 0.000 1.000 272 E CA 1.224 57.509 56.400 -0.192 0.000 0.804 272 E CB 0.102 29.719 29.700 -0.139 0.000 0.740 272 E HN 0.114 nan 8.360 nan 0.000 0.454 273 R N -0.160 120.250 120.500 -0.150 0.000 2.062 273 R HA -0.087 4.253 4.340 0.001 0.000 0.229 273 R C 2.658 178.903 176.300 -0.092 0.000 1.128 273 R CA 1.581 57.611 56.100 -0.116 0.000 0.960 273 R CB -0.225 30.024 30.300 -0.086 0.000 0.855 273 R HN 0.340 nan 8.270 nan 0.000 0.432 274 Q N 0.483 120.247 119.800 -0.061 0.000 2.135 274 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 274 Q C 2.155 178.195 176.000 0.067 0.000 0.981 274 Q CA 1.166 56.993 55.803 0.040 0.000 0.856 274 Q CB -0.176 28.668 28.738 0.176 0.000 0.902 274 Q HN 0.181 nan 8.270 nan 0.000 0.425 275 L N 0.736 121.992 121.223 0.054 0.000 2.027 275 L HA -0.117 4.223 4.340 0.001 0.000 0.206 275 L C 2.031 178.812 176.870 -0.149 0.000 1.074 275 L CA 1.474 56.335 54.840 0.035 0.000 0.745 275 L CB -0.503 41.575 42.059 0.032 0.000 0.898 275 L HN 0.136 nan 8.230 nan 0.000 0.433 276 I N -0.268 120.133 120.570 -0.281 0.000 2.248 276 I HA -0.329 3.841 4.170 0.001 0.000 0.248 276 I C 2.450 178.376 176.117 -0.318 0.000 1.107 276 I CA 1.268 62.257 61.300 -0.517 0.000 1.373 276 I CB -0.443 37.210 38.000 -0.578 0.000 1.055 276 I HN 0.261 nan 8.210 nan 0.000 0.418 277 K N 0.535 120.839 120.400 -0.159 0.000 2.148 277 K HA -0.137 4.184 4.320 0.001 0.000 0.204 277 K C 2.025 178.593 176.600 -0.053 0.000 1.050 277 K CA 0.993 57.232 56.287 -0.080 0.000 0.942 277 K CB -0.086 32.391 32.500 -0.038 0.000 0.724 277 K HN 0.217 nan 8.250 nan 0.000 0.446 278 K N 0.631 120.999 120.400 -0.053 0.000 2.217 278 K HA -0.054 4.267 4.320 0.001 0.000 0.202 278 K C 1.903 178.500 176.600 -0.005 0.000 1.051 278 K CA 0.948 57.222 56.287 -0.020 0.000 0.952 278 K CB 0.068 32.561 32.500 -0.012 0.000 0.736 278 K HN 0.163 nan 8.250 nan 0.000 0.453 279 V N -3.264 116.624 119.914 -0.043 0.000 3.528 279 V HA 0.175 4.295 4.120 0.001 0.000 0.294 279 V C 1.784 177.951 176.094 0.122 0.000 1.404 279 V CA 0.077 62.413 62.300 0.060 0.000 1.065 279 V CB 0.304 32.190 31.823 0.104 0.000 0.904 279 V HN 0.011 nan 8.190 nan 0.000 0.435 280 E N 2.183 122.402 120.200 0.032 0.000 2.033 280 E HA -0.158 4.193 4.350 0.001 0.000 0.199 280 E C 2.215 178.899 176.600 0.139 0.000 1.011 280 E CA 2.228 58.694 56.400 0.109 0.000 0.815 280 E CB -0.635 29.089 29.700 0.040 0.000 0.755 280 E HN 0.670 nan 8.360 nan 0.000 0.451 281 G N 0.643 109.502 108.800 0.098 0.000 2.442 281 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 281 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 281 G C 1.533 176.505 174.900 0.121 0.000 1.141 281 G CA 1.066 46.222 45.100 0.093 0.000 0.763 281 G HN 0.215 nan 8.290 nan 0.000 0.554 282 I N -0.097 120.567 120.570 0.157 0.000 2.202 282 I HA -0.110 4.061 4.170 0.001 0.000 0.242 282 I C 2.775 179.038 176.117 0.242 0.000 1.091 282 I CA 1.140 62.554 61.300 0.190 0.000 1.368 282 I CB -0.295 37.836 38.000 0.218 0.000 1.058 282 I HN 0.085 nan 8.210 nan 0.000 0.410 283 R N 1.364 122.074 120.500 0.350 0.000 2.105 283 R HA -0.218 4.122 4.340 0.001 0.000 0.239 283 R C 2.342 178.759 176.300 0.196 0.000 1.135 283 R CA 1.732 58.060 56.100 0.381 0.000 0.967 283 R CB -0.254 30.272 30.300 0.378 0.000 0.861 283 R HN 0.396 nan 8.270 nan 0.000 0.442 284 A N 0.886 123.796 122.820 0.150 0.000 1.877 284 A HA -0.184 4.137 4.320 0.001 0.000 0.216 284 A C 2.072 179.705 177.584 0.082 0.000 1.186 284 A CA 1.647 53.742 52.037 0.096 0.000 0.620 284 A CB -0.372 18.676 19.000 0.080 0.000 0.822 284 A HN 0.284 nan 8.150 nan 0.000 0.443 285 K N -0.315 120.138 120.400 0.088 0.000 2.063 285 K HA -0.031 4.290 4.320 0.001 0.000 0.208 285 K C 1.813 178.451 176.600 0.063 0.000 1.048 285 K CA 1.314 57.643 56.287 0.071 0.000 0.928 285 K CB -0.377 32.167 32.500 0.074 0.000 0.713 285 K HN 0.509 nan 8.250 nan 0.000 0.442 286 L N -0.314 120.957 121.223 0.079 0.000 2.046 286 L HA -0.190 4.150 4.340 0.001 0.000 0.208 286 L C 2.181 179.078 176.870 0.044 0.000 1.077 286 L CA 0.829 55.703 54.840 0.056 0.000 0.747 286 L CB -0.478 41.616 42.059 0.059 0.000 0.896 286 L HN 0.018 nan 8.230 nan 0.000 0.432 287 V N 0.746 120.694 119.914 0.056 0.000 2.295 287 V HA -0.296 3.825 4.120 0.001 0.000 0.246 287 V C 2.533 178.645 176.094 0.029 0.000 1.049 287 V CA 2.238 64.561 62.300 0.040 0.000 1.024 287 V CB -0.536 31.312 31.823 0.042 0.000 0.648 287 V HN 0.647 nan 8.190 nan 0.000 0.447 288 E N 0.233 120.453 120.200 0.032 0.000 2.274 288 E HA -0.142 4.208 4.350 0.001 0.000 0.194 288 E C 1.824 178.435 176.600 0.019 0.000 0.996 288 E CA 1.191 57.606 56.400 0.025 0.000 0.840 288 E CB -0.310 29.407 29.700 0.028 0.000 0.772 288 E HN 0.596 nan 8.360 nan 0.000 0.491 289 L N 0.404 121.638 121.223 0.019 0.000 2.599 289 L HA 0.177 4.518 4.340 0.001 0.000 0.230 289 L C 0.438 177.310 176.870 0.004 0.000 1.141 289 L CA 0.243 55.089 54.840 0.010 0.000 0.877 289 L CB -0.309 41.755 42.059 0.009 0.000 1.009 289 L HN 0.097 nan 8.230 nan 0.000 0.447 290 K N -1.204 119.200 120.400 0.007 0.000 3.209 290 K HA -0.232 4.088 4.320 0.001 0.000 0.289 290 K C 0.900 177.498 176.600 -0.004 0.000 1.191 290 K CA 0.563 56.852 56.287 0.003 0.000 0.851 290 K CB -1.806 30.694 32.500 -0.000 0.000 1.242 290 K HN 0.293 nan 8.250 nan 0.000 0.480 291 I N 0.264 120.831 120.570 -0.005 0.000 2.480 291 I HA -0.064 4.107 4.170 0.001 0.000 0.251 291 I C 1.011 177.120 176.117 -0.013 0.000 1.124 291 I CA 0.844 62.134 61.300 -0.017 0.000 1.444 291 I CB 0.177 38.160 38.000 -0.028 0.000 1.098 291 I HN 0.100 nan 8.210 nan 0.000 0.428 292 L N 0.595 121.820 121.223 0.003 0.000 2.330 292 L HA 0.412 4.753 4.340 0.001 0.000 0.271 292 L C -0.409 176.471 176.870 0.017 0.000 1.013 292 L CA -0.917 53.932 54.840 0.015 0.000 0.816 292 L CB 1.588 43.671 42.059 0.041 0.000 1.287 292 L HN -0.007 nan 8.230 nan 0.000 0.435 293 K N 0.188 120.597 120.400 0.015 0.000 2.095 293 K HA 0.510 4.831 4.320 0.001 0.000 0.252 293 K C -0.542 176.062 176.600 0.008 0.000 0.977 293 K CA -0.919 55.375 56.287 0.011 0.000 0.900 293 K CB 1.705 34.211 32.500 0.008 0.000 1.060 293 K HN 0.346 nan 8.250 nan 0.000 0.449 294 E N 0.000 120.202 120.200 0.003 0.000 2.725 294 E HA 0.000 4.351 4.350 0.001 0.000 0.291 294 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 294 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440