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 1w3i_1_B 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 0.000 177.327 177.300 0.045 0.000 1.155 2 P CA 0.000 63.130 63.100 0.049 0.000 0.800 2 P CB 0.000 31.719 31.700 0.032 0.000 0.726 3 E N 0.023 120.267 120.200 0.074 0.000 2.312 3 E HA 0.606 4.956 4.350 -0.000 0.000 0.267 3 E C -0.624 175.949 176.600 -0.045 0.000 0.894 3 E CA -1.002 55.406 56.400 0.014 0.000 0.773 3 E CB 1.850 31.567 29.700 0.027 0.000 1.241 3 E HN 0.234 nan 8.360 nan 0.000 0.432 4 I N 2.693 123.207 120.570 -0.094 0.000 2.354 4 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 4 I C -0.228 175.779 176.117 -0.184 0.000 0.989 4 I CA -0.448 60.768 61.300 -0.140 0.000 1.188 4 I CB 0.756 38.678 38.000 -0.131 0.000 1.342 4 I HN 0.471 nan 8.210 nan 0.000 0.457 5 I N 5.034 125.454 120.570 -0.250 0.000 2.433 5 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 5 I C 0.067 176.053 176.117 -0.219 0.000 1.001 5 I CA -0.421 60.715 61.300 -0.272 0.000 1.119 5 I CB 2.223 39.955 38.000 -0.446 0.000 1.289 5 I HN 0.452 nan 8.210 nan 0.000 0.438 6 T N 7.267 121.727 114.554 -0.157 0.000 2.767 6 T HA 0.302 4.652 4.350 -0.000 0.000 0.288 6 T C -2.475 172.197 174.700 -0.046 0.000 0.963 6 T CA -1.269 60.761 62.100 -0.116 0.000 1.019 6 T CB 1.061 69.859 68.868 -0.116 0.000 0.923 6 T HN 0.336 nan 8.240 nan 0.000 0.468 7 P HA 0.291 nan 4.420 nan 0.000 0.266 7 P C -0.093 177.263 177.300 0.093 0.000 1.586 7 P CA -0.430 62.742 63.100 0.121 0.000 1.088 7 P CB -0.011 31.743 31.700 0.090 0.000 1.584 8 I N 4.282 124.896 120.570 0.073 0.000 2.648 8 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 8 I C 0.668 176.851 176.117 0.110 0.000 1.153 8 I CA -0.572 60.772 61.300 0.073 0.000 1.426 8 I CB 0.504 38.512 38.000 0.013 0.000 1.381 8 I HN 0.193 nan 8.210 nan 0.000 0.571 9 I N 6.454 127.106 120.570 0.137 0.000 2.752 9 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 9 I C 0.355 176.497 176.117 0.042 0.000 1.188 9 I CA 0.499 61.813 61.300 0.024 0.000 1.427 9 I CB 0.446 38.319 38.000 -0.211 0.000 1.365 9 I HN 0.538 nan 8.210 nan 0.000 0.585 10 T N 7.643 122.233 114.554 0.060 0.000 2.738 10 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 10 T C -2.362 172.311 174.700 -0.046 0.000 0.962 10 T CA -1.218 60.849 62.100 -0.055 0.000 0.972 10 T CB 0.778 69.568 68.868 -0.130 0.000 0.928 10 T HN 0.358 nan 8.240 nan 0.000 0.474 11 P HA 0.421 nan 4.420 nan 0.000 0.280 11 P C -1.020 176.234 177.300 -0.077 0.000 1.244 11 P CA -0.489 62.687 63.100 0.127 0.000 0.784 11 P CB 0.539 32.289 31.700 0.083 0.000 0.913 12 F N 0.249 120.348 119.950 0.247 0.000 2.556 12 F HA 0.429 4.956 4.527 -0.000 0.000 0.327 12 F C 1.511 177.457 175.800 0.243 0.000 1.059 12 F CA -0.271 57.843 58.000 0.191 0.000 0.953 12 F CB 1.225 40.312 39.000 0.145 0.000 1.227 12 F HN 0.219 nan 8.300 nan 0.000 0.478 13 T N -2.222 112.560 114.554 0.379 0.000 2.788 13 T HA 0.199 4.549 4.350 -0.000 0.000 0.280 13 T C 1.141 175.993 174.700 0.253 0.000 0.984 13 T CA -0.712 61.575 62.100 0.311 0.000 0.972 13 T CB 1.029 70.006 68.868 0.182 0.000 1.039 13 T HN 0.753 nan 8.240 nan 0.000 0.530 14 K N 0.297 120.780 120.400 0.137 0.000 2.211 14 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 14 K C 0.560 177.061 176.600 -0.165 0.000 1.047 14 K CA 1.940 58.081 56.287 -0.244 0.000 0.935 14 K CB -0.478 31.951 32.500 -0.119 0.000 0.728 14 K HN 0.847 nan 8.250 nan 0.000 0.452 15 D N -0.607 119.775 120.400 -0.031 0.000 2.738 15 D HA 0.086 4.726 4.640 -0.000 0.000 0.246 15 D C -0.465 175.847 176.300 0.020 0.000 1.270 15 D CA -0.410 53.577 54.000 -0.023 0.000 0.833 15 D CB 0.110 40.906 40.800 -0.006 0.000 1.040 15 D HN 0.150 nan 8.370 nan 0.000 0.487 16 N N 0.583 119.311 118.700 0.045 0.000 2.747 16 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 16 N C -1.112 174.537 175.510 0.231 0.000 1.107 16 N CA 0.491 53.593 53.050 0.086 0.000 0.707 16 N CB -0.713 37.749 38.487 -0.043 0.000 1.054 16 N HN 0.453 nan 8.380 nan 0.000 0.555 17 R N -0.170 120.485 120.500 0.259 0.000 2.787 17 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 17 R C 0.395 176.826 176.300 0.217 0.000 0.993 17 R CA -0.989 55.252 56.100 0.234 0.000 0.993 17 R CB 1.015 31.391 30.300 0.126 0.000 1.155 17 R HN 0.151 nan 8.270 nan 0.000 0.486 18 I N 1.319 121.925 120.570 0.059 0.000 2.618 18 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 18 I C 0.278 176.361 176.117 -0.055 0.000 1.146 18 I CA 0.429 61.629 61.300 -0.167 0.000 1.425 18 I CB 0.370 38.264 38.000 -0.177 0.000 1.383 18 I HN 0.382 nan 8.210 nan 0.000 0.562 19 D N 7.219 127.581 120.400 -0.063 0.000 2.468 19 D HA 0.089 4.729 4.640 -0.000 0.000 0.218 19 D C 0.890 177.182 176.300 -0.014 0.000 1.155 19 D CA -0.133 53.871 54.000 0.006 0.000 0.924 19 D CB 0.746 41.578 40.800 0.054 0.000 1.029 19 D HN 0.435 nan 8.370 nan 0.000 0.515 20 K N 1.666 122.060 120.400 -0.010 0.000 2.097 20 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 20 K C 1.439 178.034 176.600 -0.008 0.000 1.049 20 K CA 0.783 57.063 56.287 -0.013 0.000 0.933 20 K CB 0.428 32.926 32.500 -0.003 0.000 0.717 20 K HN 0.305 nan 8.250 nan 0.000 0.442 21 E N 1.126 121.325 120.200 -0.001 0.000 2.106 21 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 21 E C 1.760 178.351 176.600 -0.016 0.000 0.984 21 E CA 1.172 57.568 56.400 -0.007 0.000 0.806 21 E CB 0.030 29.730 29.700 0.000 0.000 0.750 21 E HN 0.275 nan 8.360 nan 0.000 0.458 22 K N 0.342 120.742 120.400 -0.000 0.000 2.097 22 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 22 K C 2.139 178.742 176.600 0.005 0.000 1.050 22 K CA 0.459 56.748 56.287 0.003 0.000 0.938 22 K CB -0.145 32.380 32.500 0.041 0.000 0.718 22 K HN -0.005 nan 8.250 nan 0.000 0.442 23 L N 2.022 123.252 121.223 0.011 0.000 2.046 23 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 23 L C 1.769 178.646 176.870 0.011 0.000 1.077 23 L CA 1.848 56.706 54.840 0.030 0.000 0.747 23 L CB -0.222 41.834 42.059 -0.006 0.000 0.896 23 L HN -0.019 nan 8.230 nan 0.000 0.432 24 K N -0.691 119.696 120.400 -0.023 0.000 2.057 24 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 24 K C 2.067 178.617 176.600 -0.082 0.000 1.050 24 K CA 1.352 57.611 56.287 -0.046 0.000 0.935 24 K CB -0.214 32.262 32.500 -0.040 0.000 0.715 24 K HN 0.256 nan 8.250 nan 0.000 0.439 25 I N 1.026 121.527 120.570 -0.115 0.000 2.151 25 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 25 I C 2.486 178.420 176.117 -0.305 0.000 1.080 25 I CA 1.838 62.999 61.300 -0.233 0.000 1.339 25 I CB -1.040 36.773 38.000 -0.312 0.000 1.039 25 I HN 0.301 nan 8.210 nan 0.000 0.409 26 H N 1.190 120.062 119.070 -0.329 0.000 2.333 26 H HA 0.002 4.558 4.556 -0.000 0.000 0.302 26 H C 2.143 177.427 175.328 -0.073 0.000 1.075 26 H CA 1.829 57.761 56.048 -0.194 0.000 1.348 26 H CB -0.047 29.736 29.762 0.035 0.000 1.393 26 H HN 0.242 nan 8.280 nan 0.000 0.509 27 A N 0.678 123.411 122.820 -0.145 0.000 1.908 27 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 27 A C 2.384 179.880 177.584 -0.148 0.000 1.181 27 A CA 1.918 53.847 52.037 -0.181 0.000 0.627 27 A CB -0.774 18.162 19.000 -0.107 0.000 0.818 27 A HN 0.689 nan 8.150 nan 0.000 0.445 28 E N -0.273 119.854 120.200 -0.121 0.000 2.058 28 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 28 E C 2.007 178.555 176.600 -0.086 0.000 0.997 28 E CA 1.532 57.871 56.400 -0.101 0.000 0.801 28 E CB -0.223 29.416 29.700 -0.101 0.000 0.746 28 E HN 0.637 nan 8.360 nan 0.000 0.450 29 N N 0.192 118.840 118.700 -0.086 0.000 2.120 29 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 29 N C 1.905 177.407 175.510 -0.013 0.000 1.024 29 N CA 1.313 54.359 53.050 -0.006 0.000 0.852 29 N CB -0.219 38.342 38.487 0.123 0.000 1.003 29 N HN 0.173 nan 8.380 nan 0.000 0.424 30 L N 0.027 121.201 121.223 -0.082 0.000 2.012 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 30 L C 2.133 178.950 176.870 -0.089 0.000 1.073 30 L CA 0.743 55.518 54.840 -0.109 0.000 0.748 30 L CB -0.483 41.446 42.059 -0.217 0.000 0.891 30 L HN 0.249 nan 8.230 nan 0.000 0.431 31 I N -0.088 120.427 120.570 -0.092 0.000 2.226 31 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 31 I C 2.632 178.715 176.117 -0.057 0.000 1.100 31 I CA 1.522 62.777 61.300 -0.076 0.000 1.374 31 I CB -1.023 36.931 38.000 -0.077 0.000 1.057 31 I HN 0.303 nan 8.210 nan 0.000 0.413 32 R N 0.806 121.278 120.500 -0.048 0.000 2.152 32 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 32 R C 1.765 178.049 176.300 -0.026 0.000 1.117 32 R CA 0.796 56.877 56.100 -0.033 0.000 0.981 32 R CB -0.112 30.174 30.300 -0.023 0.000 0.870 32 R HN 0.360 nan 8.270 nan 0.000 0.451 33 K N -0.513 119.871 120.400 -0.027 0.000 2.404 33 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 33 K C 0.572 177.145 176.600 -0.045 0.000 1.023 33 K CA 0.575 56.845 56.287 -0.028 0.000 1.094 33 K CB 1.053 33.543 32.500 -0.016 0.000 0.841 33 K HN 0.379 nan 8.250 nan 0.000 0.523 34 G N 1.505 110.275 108.800 -0.051 0.000 2.148 34 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 34 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 34 G C 0.107 174.967 174.900 -0.067 0.000 0.993 34 G CA -0.609 44.458 45.100 -0.055 0.000 0.661 34 G HN 0.113 nan 8.290 nan 0.000 0.518 35 I N 1.746 122.269 120.570 -0.079 0.000 2.710 35 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 35 I C 1.215 177.278 176.117 -0.089 0.000 1.181 35 I CA 0.181 61.424 61.300 -0.095 0.000 1.430 35 I CB 0.543 38.476 38.000 -0.111 0.000 1.367 35 I HN 0.098 nan 8.210 nan 0.000 0.577 36 D N 5.265 125.608 120.400 -0.095 0.000 2.120 36 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 36 D C 0.457 176.704 176.300 -0.088 0.000 0.972 36 D CA 1.392 55.344 54.000 -0.081 0.000 0.837 36 D CB 0.561 41.315 40.800 -0.076 0.000 0.989 36 D HN 0.519 nan 8.370 nan 0.000 0.469 37 K N -0.393 119.936 120.400 -0.118 0.000 2.533 37 K HA 0.525 4.845 4.320 -0.000 0.000 0.272 37 K C -1.123 175.406 176.600 -0.117 0.000 0.985 37 K CA -0.604 55.614 56.287 -0.115 0.000 0.876 37 K CB 2.616 35.029 32.500 -0.145 0.000 1.452 37 K HN -0.170 nan 8.250 nan 0.000 0.439 38 L N 1.891 123.061 121.223 -0.089 0.000 2.322 38 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 38 L C -0.987 175.879 176.870 -0.008 0.000 1.014 38 L CA -0.825 53.978 54.840 -0.062 0.000 0.815 38 L CB 1.017 43.033 42.059 -0.071 0.000 1.247 38 L HN 0.507 nan 8.230 nan 0.000 0.421 39 F N 4.005 123.850 119.950 -0.175 0.000 2.361 39 F HA 0.528 5.055 4.527 -0.000 0.000 0.364 39 F C -0.404 175.339 175.800 -0.096 0.000 1.120 39 F CA -0.545 57.348 58.000 -0.178 0.000 1.102 39 F CB 1.121 39.967 39.000 -0.257 0.000 1.183 39 F HN 0.044 nan 8.300 nan 0.000 0.476 40 V N 6.706 126.431 119.914 -0.314 0.000 2.472 40 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 40 V C -0.209 175.744 176.094 -0.235 0.000 1.037 40 V CA -0.920 61.280 62.300 -0.166 0.000 0.908 40 V CB 1.407 33.192 31.823 -0.063 0.000 0.985 40 V HN 0.881 nan 8.190 nan 0.000 0.454 41 N N 2.059 120.711 118.700 -0.080 0.000 2.815 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 41 N C 0.408 175.921 175.510 0.006 0.000 1.114 41 N CA 1.034 54.072 53.050 -0.019 0.000 0.717 41 N CB -1.111 37.349 38.487 -0.045 0.000 1.074 41 N HN 0.942 nan 8.380 nan 0.000 0.555 42 G N -0.408 108.432 108.800 0.067 0.000 2.508 42 G HA2 0.333 4.293 3.960 -0.000 0.000 0.278 42 G HA3 0.333 4.293 3.960 -0.000 0.000 0.278 42 G C 1.090 176.279 174.900 0.481 0.000 1.389 42 G CA 0.550 45.889 45.100 0.399 0.000 1.050 42 G HN 0.087 nan 8.290 nan 0.000 0.522 43 T N 0.023 114.949 114.554 0.620 0.000 2.684 43 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 43 T C 2.653 177.547 174.700 0.323 0.000 1.036 43 T CA 2.077 64.460 62.100 0.470 0.000 1.148 43 T CB -0.479 68.729 68.868 0.566 0.000 0.863 43 T HN 0.432 nan 8.240 nan 0.000 0.436 44 T N 0.992 115.717 114.554 0.284 0.000 2.833 44 T HA -0.015 4.335 4.350 -0.000 0.000 0.269 44 T C 1.979 176.805 174.700 0.210 0.000 1.054 44 T CA 1.203 63.433 62.100 0.217 0.000 1.135 44 T CB -0.491 68.473 68.868 0.160 0.000 0.869 44 T HN 0.509 nan 8.240 nan 0.000 0.466 45 G N 0.675 109.605 108.800 0.216 0.000 3.181 45 G HA2 0.309 4.269 3.960 -0.000 0.000 0.219 45 G HA3 0.309 4.269 3.960 -0.000 0.000 0.219 45 G C 0.523 175.581 174.900 0.264 0.000 1.182 45 G CA -0.366 44.856 45.100 0.203 0.000 0.791 45 G HN 0.568 nan 8.290 nan 0.000 0.537 46 L N -0.768 120.621 121.223 0.277 0.000 3.717 46 L HA -0.243 4.097 4.340 -0.000 0.000 0.414 46 L C 2.188 179.202 176.870 0.240 0.000 1.228 46 L CA -0.122 54.871 54.840 0.255 0.000 0.918 46 L CB -1.924 40.316 42.059 0.303 0.000 1.865 46 L HN 0.308 nan 8.230 nan 0.000 0.922 47 G N 0.707 109.663 108.800 0.260 0.000 2.513 47 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 47 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 47 G C -0.529 174.525 174.900 0.258 0.000 1.160 47 G CA 1.512 46.773 45.100 0.268 0.000 0.767 47 G HN 0.440 nan 8.290 nan 0.000 0.571 48 P HA 0.041 nan 4.420 nan 0.000 0.225 48 P C 1.701 179.020 177.300 0.033 0.000 1.148 48 P CA 1.140 64.257 63.100 0.028 0.000 0.779 48 P CB 0.148 31.626 31.700 -0.370 0.000 0.780 49 S N -1.327 114.410 115.700 0.061 0.000 2.548 49 S HA 0.137 4.607 4.470 -0.000 0.000 0.215 49 S C 0.692 175.353 174.600 0.102 0.000 0.976 49 S CA 0.137 58.362 58.200 0.043 0.000 0.908 49 S CB -0.309 62.898 63.200 0.011 0.000 0.781 49 S HN 0.103 nan 8.310 nan 0.000 0.519 50 L N 2.574 123.890 121.223 0.155 0.000 2.307 50 L HA 0.395 4.735 4.340 -0.000 0.000 0.282 50 L C 0.689 177.640 176.870 0.135 0.000 1.051 50 L CA -0.696 54.247 54.840 0.172 0.000 0.804 50 L CB 1.250 43.422 42.059 0.187 0.000 1.197 50 L HN 0.136 nan 8.230 nan 0.000 0.431 51 S N 2.372 118.142 115.700 0.117 0.000 2.589 51 S HA 0.187 4.657 4.470 -0.000 0.000 0.265 51 S C -1.841 172.817 174.600 0.096 0.000 1.342 51 S CA -0.977 57.280 58.200 0.095 0.000 1.005 51 S CB 0.667 63.915 63.200 0.080 0.000 0.909 51 S HN 0.439 nan 8.310 nan 0.000 0.555 52 P HA -0.091 nan 4.420 nan 0.000 0.215 52 P C 1.065 178.417 177.300 0.087 0.000 1.153 52 P CA 1.308 64.455 63.100 0.079 0.000 0.853 52 P CB -0.069 31.670 31.700 0.065 0.000 0.788 53 E N 0.015 120.261 120.200 0.077 0.000 2.085 53 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 53 E C 1.964 178.610 176.600 0.077 0.000 0.994 53 E CA 1.268 57.712 56.400 0.073 0.000 0.801 53 E CB -0.815 28.922 29.700 0.062 0.000 0.743 53 E HN 0.441 nan 8.360 nan 0.000 0.453 54 E N 0.442 120.694 120.200 0.087 0.000 2.106 54 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 54 E C 1.860 178.514 176.600 0.090 0.000 0.984 54 E CA 0.792 57.246 56.400 0.089 0.000 0.806 54 E CB 0.003 29.776 29.700 0.122 0.000 0.750 54 E HN 0.156 nan 8.360 nan 0.000 0.458 55 K N 0.461 120.930 120.400 0.114 0.000 2.057 55 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 55 K C 2.204 178.934 176.600 0.217 0.000 1.049 55 K CA 0.880 57.260 56.287 0.154 0.000 0.931 55 K CB -0.161 32.408 32.500 0.115 0.000 0.714 55 K HN 0.058 nan 8.250 nan 0.000 0.440 56 L N 1.767 123.087 121.223 0.163 0.000 2.093 56 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 56 L C 2.286 179.122 176.870 -0.055 0.000 1.085 56 L CA 1.693 56.560 54.840 0.046 0.000 0.755 56 L CB -0.338 41.760 42.059 0.066 0.000 0.904 56 L HN 0.178 nan 8.230 nan 0.000 0.435 57 E N -0.758 119.445 120.200 0.004 0.000 2.118 57 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 57 E C 1.827 178.406 176.600 -0.035 0.000 0.992 57 E CA 1.406 57.803 56.400 -0.005 0.000 0.804 57 E CB -0.058 29.652 29.700 0.018 0.000 0.741 57 E HN 0.525 nan 8.360 nan 0.000 0.458 58 N N 0.534 119.216 118.700 -0.029 0.000 2.120 58 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 58 N C 1.836 177.282 175.510 -0.107 0.000 1.024 58 N CA 0.953 53.976 53.050 -0.045 0.000 0.852 58 N CB -0.381 38.103 38.487 -0.005 0.000 1.003 58 N HN 0.227 nan 8.380 nan 0.000 0.424 59 L N 1.460 122.545 121.223 -0.230 0.000 2.046 59 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 59 L C 1.750 178.423 176.870 -0.328 0.000 1.077 59 L CA 1.783 56.326 54.840 -0.494 0.000 0.747 59 L CB -0.384 40.934 42.059 -1.234 0.000 0.896 59 L HN 0.011 nan 8.230 nan 0.000 0.432 60 K N -0.305 119.971 120.400 -0.207 0.000 2.057 60 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 60 K C 2.125 178.778 176.600 0.087 0.000 1.050 60 K CA 1.250 57.563 56.287 0.044 0.000 0.935 60 K CB -0.422 32.131 32.500 0.088 0.000 0.715 60 K HN 0.500 nan 8.250 nan 0.000 0.439 61 A N 1.139 123.970 122.820 0.018 0.000 1.858 61 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 61 A C 2.396 179.991 177.584 0.017 0.000 1.190 61 A CA 1.565 53.612 52.037 0.016 0.000 0.617 61 A CB -0.738 18.256 19.000 -0.010 0.000 0.827 61 A HN 0.072 nan 8.150 nan 0.000 0.443 62 V N -1.640 118.274 119.914 -0.000 0.000 2.427 62 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 62 V C 2.349 178.470 176.094 0.045 0.000 1.051 62 V CA 1.856 64.153 62.300 -0.004 0.000 1.048 62 V CB -1.036 30.767 31.823 -0.034 0.000 0.666 62 V HN 0.670 nan 8.190 nan 0.000 0.456 63 Y N 1.401 121.666 120.300 -0.059 0.000 2.333 63 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 63 Y C 2.183 178.089 175.900 0.009 0.000 1.144 63 Y CA 1.429 59.528 58.100 -0.001 0.000 1.228 63 Y CB -0.342 38.185 38.460 0.111 0.000 0.985 63 Y HN 0.318 nan 8.280 nan 0.000 0.542 64 D N -1.057 119.368 120.400 0.041 0.000 2.265 64 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 64 D C 2.087 178.327 176.300 -0.099 0.000 0.977 64 D CA 1.282 55.257 54.000 -0.042 0.000 0.871 64 D CB 0.099 40.899 40.800 -0.001 0.000 0.925 64 D HN 0.306 nan 8.370 nan 0.000 0.485 65 V N -1.455 118.404 119.914 -0.092 0.000 2.788 65 V HA 0.120 4.240 4.120 -0.000 0.000 0.241 65 V C 1.013 177.034 176.094 -0.122 0.000 1.083 65 V CA 0.694 62.936 62.300 -0.097 0.000 1.103 65 V CB 0.893 32.670 31.823 -0.077 0.000 0.800 65 V HN 0.095 nan 8.190 nan 0.000 0.476 66 T N -0.060 114.414 114.554 -0.133 0.000 2.942 66 T HA 0.212 4.562 4.350 -0.000 0.000 0.327 66 T C 0.028 174.654 174.700 -0.123 0.000 1.360 66 T CA -0.120 61.903 62.100 -0.128 0.000 1.055 66 T CB 1.535 70.353 68.868 -0.084 0.000 1.261 66 T HN 0.487 nan 8.240 nan 0.000 0.485 67 N N 1.671 120.305 118.700 -0.111 0.000 2.398 67 N HA 0.044 4.784 4.740 -0.000 0.000 0.188 67 N C 0.041 175.580 175.510 0.047 0.000 1.122 67 N CA -0.531 52.536 53.050 0.029 0.000 0.866 67 N CB 0.226 38.745 38.487 0.053 0.000 0.970 67 N HN 0.143 nan 8.380 nan 0.000 0.462 68 K N 1.776 122.172 120.400 -0.007 0.000 2.502 68 K HA 0.297 4.617 4.320 -0.000 0.000 0.244 68 K C -0.588 175.988 176.600 -0.039 0.000 1.249 68 K CA -0.016 56.256 56.287 -0.024 0.000 1.193 68 K CB -0.007 32.468 32.500 -0.042 0.000 1.674 68 K HN 0.363 nan 8.250 nan 0.000 0.302 69 I N 1.876 122.427 120.570 -0.031 0.000 2.545 69 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 69 I C -0.130 175.936 176.117 -0.084 0.000 1.040 69 I CA -0.973 60.292 61.300 -0.057 0.000 1.068 69 I CB 1.950 39.921 38.000 -0.048 0.000 1.251 69 I HN 0.068 nan 8.210 nan 0.000 0.424 70 I N 5.707 126.217 120.570 -0.100 0.000 2.362 70 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 70 I C -0.933 175.089 176.117 -0.159 0.000 0.994 70 I CA -0.549 60.679 61.300 -0.121 0.000 1.158 70 I CB 1.471 39.381 38.000 -0.149 0.000 1.315 70 I HN 0.363 nan 8.210 nan 0.000 0.451 71 F N 7.024 126.804 119.950 -0.284 0.000 2.361 71 F HA 0.324 4.851 4.527 -0.000 0.000 0.364 71 F C 0.159 175.768 175.800 -0.318 0.000 1.120 71 F CA -0.598 57.213 58.000 -0.315 0.000 1.102 71 F CB 0.725 39.575 39.000 -0.250 0.000 1.183 71 F HN 0.408 nan 8.300 nan 0.000 0.476 72 Q N 4.945 124.388 119.800 -0.596 0.000 2.286 72 Q HA 0.329 4.669 4.340 -0.000 0.000 0.257 72 Q C 0.192 175.756 176.000 -0.726 0.000 0.941 72 Q CA 0.135 55.552 55.803 -0.642 0.000 0.912 72 Q CB 1.621 29.946 28.738 -0.687 0.000 1.192 72 Q HN 0.762 nan 8.270 nan 0.000 0.410 73 V N 1.207 120.768 119.914 -0.588 0.000 3.382 73 V HA 0.487 4.607 4.120 -0.000 0.000 0.296 73 V C 0.632 176.602 176.094 -0.208 0.000 1.529 73 V CA 0.270 62.255 62.300 -0.525 0.000 1.048 73 V CB 0.419 31.912 31.823 -0.550 0.000 0.878 73 V HN 0.552 nan 8.190 nan 0.000 0.442 74 G N -0.139 108.561 108.800 -0.167 0.000 2.599 74 G HA2 0.655 4.614 3.960 -0.000 0.000 0.264 74 G HA3 0.655 4.614 3.960 -0.000 0.000 0.264 74 G C 0.119 175.200 174.900 0.301 0.000 1.200 74 G CA 0.275 45.440 45.100 0.108 0.000 0.896 74 G HN 1.327 nan 8.290 nan 0.000 0.536 75 G N -1.670 107.306 108.800 0.293 0.000 2.321 75 G HA2 0.320 4.280 3.960 -0.000 0.000 0.296 75 G HA3 0.320 4.280 3.960 -0.000 0.000 0.296 75 G C -0.077 174.788 174.900 -0.057 0.000 1.287 75 G CA -0.779 44.423 45.100 0.171 0.000 0.846 75 G HN 0.653 nan 8.290 nan 0.000 0.508 76 L N 0.522 121.670 121.223 -0.125 0.000 2.628 76 L HA 0.318 4.658 4.340 -0.000 0.000 0.229 76 L C 0.558 177.417 176.870 -0.019 0.000 1.137 76 L CA 0.005 54.764 54.840 -0.134 0.000 0.909 76 L CB 0.182 42.154 42.059 -0.145 0.000 1.137 76 L HN 0.351 nan 8.230 nan 0.000 0.470 77 N N 0.840 119.552 118.700 0.021 0.000 2.564 77 N HA 0.074 4.814 4.740 -0.000 0.000 0.248 77 N C 0.583 176.124 175.510 0.051 0.000 0.986 77 N CA -0.302 52.765 53.050 0.028 0.000 0.921 77 N CB 1.619 40.122 38.487 0.026 0.000 1.136 77 N HN -0.031 nan 8.380 nan 0.000 0.509 78 L N 3.423 124.683 121.223 0.061 0.000 2.127 78 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 78 L C 1.223 178.097 176.870 0.007 0.000 1.089 78 L CA 1.849 56.726 54.840 0.061 0.000 0.757 78 L CB -0.312 41.779 42.059 0.053 0.000 0.899 78 L HN 0.467 nan 8.230 nan 0.000 0.434 79 D N -0.218 120.186 120.400 0.006 0.000 2.123 79 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 79 D C 1.761 178.066 176.300 0.008 0.000 0.992 79 D CA 1.426 55.426 54.000 0.001 0.000 0.833 79 D CB -0.126 40.676 40.800 0.002 0.000 0.954 79 D HN 0.422 nan 8.370 nan 0.000 0.455 80 D N 0.070 120.481 120.400 0.019 0.000 2.144 80 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 80 D C 1.980 178.290 176.300 0.016 0.000 0.978 80 D CA 1.035 55.050 54.000 0.026 0.000 0.833 80 D CB -0.164 40.658 40.800 0.038 0.000 0.961 80 D HN 0.139 nan 8.370 nan 0.000 0.470 81 A N 0.618 123.443 122.820 0.009 0.000 1.930 81 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 81 A C 2.344 179.900 177.584 -0.046 0.000 1.175 81 A CA 0.624 52.647 52.037 -0.024 0.000 0.627 81 A CB -0.595 18.399 19.000 -0.008 0.000 0.815 81 A HN 0.158 nan 8.150 nan 0.000 0.443 82 I N -0.798 119.748 120.570 -0.041 0.000 2.226 82 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 82 I C 2.707 178.825 176.117 0.001 0.000 1.100 82 I CA 1.699 62.979 61.300 -0.033 0.000 1.374 82 I CB -0.273 37.707 38.000 -0.033 0.000 1.057 82 I HN 0.384 nan 8.210 nan 0.000 0.413 83 R N 1.268 121.776 120.500 0.013 0.000 2.081 83 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 83 R C 2.307 178.646 176.300 0.065 0.000 1.131 83 R CA 1.432 57.553 56.100 0.036 0.000 0.960 83 R CB -0.196 30.126 30.300 0.036 0.000 0.856 83 R HN 0.334 nan 8.270 nan 0.000 0.436 84 L N 0.264 121.522 121.223 0.058 0.000 2.056 84 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 84 L C 2.761 179.733 176.870 0.171 0.000 1.078 84 L CA 1.233 56.142 54.840 0.117 0.000 0.749 84 L CB -0.584 41.473 42.059 -0.003 0.000 0.901 84 L HN 0.329 nan 8.230 nan 0.000 0.433 85 A N 0.327 123.189 122.820 0.070 0.000 1.883 85 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 85 A C 2.318 179.978 177.584 0.127 0.000 1.186 85 A CA 1.805 53.901 52.037 0.098 0.000 0.624 85 A CB -0.373 18.646 19.000 0.032 0.000 0.822 85 A HN 0.326 nan 8.150 nan 0.000 0.444 86 K N -0.436 120.014 120.400 0.084 0.000 2.097 86 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 86 K C 1.788 178.451 176.600 0.107 0.000 1.050 86 K CA 1.198 57.528 56.287 0.071 0.000 0.938 86 K CB -0.373 32.153 32.500 0.043 0.000 0.718 86 K HN 0.457 nan 8.250 nan 0.000 0.442 87 L N 1.394 122.701 121.223 0.140 0.000 2.265 87 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 87 L C 2.403 179.431 176.870 0.262 0.000 1.117 87 L CA 1.103 56.047 54.840 0.173 0.000 0.782 87 L CB -0.505 41.653 42.059 0.165 0.000 0.914 87 L HN 0.261 nan 8.230 nan 0.000 0.441 88 S N -0.915 114.944 115.700 0.264 0.000 2.561 88 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 88 S C 1.889 176.752 174.600 0.439 0.000 0.977 88 S CA 0.394 58.784 58.200 0.317 0.000 0.926 88 S CB -0.196 63.224 63.200 0.366 0.000 0.769 88 S HN 0.352 nan 8.310 nan 0.000 0.533 89 K N 1.528 122.060 120.400 0.221 0.000 2.074 89 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 89 K C 0.669 177.322 176.600 0.088 0.000 1.048 89 K CA 1.881 58.201 56.287 0.056 0.000 0.926 89 K CB -0.383 32.112 32.500 -0.007 0.000 0.713 89 K HN 0.373 nan 8.250 nan 0.000 0.444 90 D N -0.394 120.037 120.400 0.051 0.000 2.363 90 D HA -0.033 4.607 4.640 -0.000 0.000 0.226 90 D C -0.434 175.598 176.300 -0.447 0.000 1.020 90 D CA 0.652 54.531 54.000 -0.202 0.000 0.892 90 D CB -0.042 40.551 40.800 -0.345 0.000 0.900 90 D HN 0.055 nan 8.370 nan 0.000 0.531 91 F N 0.444 120.319 119.950 -0.124 0.000 2.467 91 F HA 0.167 4.694 4.527 -0.000 0.000 0.336 91 F C 0.694 176.458 175.800 -0.059 0.000 1.123 91 F CA -1.364 56.395 58.000 -0.401 0.000 0.964 91 F CB 1.496 40.055 39.000 -0.735 0.000 1.136 91 F HN -0.376 nan 8.300 nan 0.000 0.447 92 D N 5.022 125.578 120.400 0.259 0.000 2.713 92 D HA 0.192 4.831 4.640 -0.000 0.000 0.229 92 D C -0.078 176.345 176.300 0.205 0.000 1.136 92 D CA 0.022 54.185 54.000 0.272 0.000 1.010 92 D CB -0.413 40.539 40.800 0.253 0.000 1.084 92 D HN 0.444 nan 8.370 nan 0.000 0.495 93 I N -2.533 118.020 120.570 -0.029 0.000 3.204 93 I HA 0.353 4.522 4.170 -0.000 0.000 0.313 93 I C 1.167 177.198 176.117 -0.143 0.000 1.082 93 I CA -1.074 60.170 61.300 -0.093 0.000 1.033 93 I CB 0.921 38.808 38.000 -0.189 0.000 1.304 93 I HN -0.228 nan 8.210 nan 0.000 0.536 94 V N 0.845 120.717 119.914 -0.070 0.000 2.323 94 V HA 0.240 4.360 4.120 -0.000 0.000 0.244 94 V C 1.108 177.258 176.094 0.093 0.000 1.041 94 V CA 1.668 63.977 62.300 0.015 0.000 1.025 94 V CB -0.893 30.924 31.823 -0.009 0.000 0.656 94 V HN 1.070 nan 8.190 nan 0.000 0.451 95 G N -0.926 107.899 108.800 0.040 0.000 2.441 95 G HA2 0.526 4.486 3.960 -0.000 0.000 0.294 95 G HA3 0.526 4.486 3.960 -0.000 0.000 0.294 95 G C -1.453 173.554 174.900 0.178 0.000 1.393 95 G CA -0.257 44.981 45.100 0.230 0.000 0.796 95 G HN 0.335 nan 8.290 nan 0.000 0.494 96 I N -2.140 118.601 120.570 0.285 0.000 2.947 96 I HA 0.983 5.153 4.170 -0.000 0.000 0.314 96 I C 0.094 176.353 176.117 0.237 0.000 1.028 96 I CA -1.192 60.223 61.300 0.192 0.000 1.077 96 I CB 2.169 40.267 38.000 0.163 0.000 1.274 96 I HN 1.135 nan 8.210 nan 0.000 0.485 97 A N 1.866 124.739 122.820 0.089 0.000 2.594 97 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 97 A C -1.024 176.628 177.584 0.114 0.000 1.105 97 A CA -0.519 51.645 52.037 0.212 0.000 0.694 97 A CB 1.695 20.858 19.000 0.272 0.000 1.291 97 A HN 0.821 nan 8.150 nan 0.000 0.410 98 S N -0.583 115.296 115.700 0.297 0.000 2.536 98 S HA 0.685 5.155 4.470 -0.000 0.000 0.271 98 S C -1.104 173.779 174.600 0.471 0.000 1.134 98 S CA -0.560 57.781 58.200 0.234 0.000 0.897 98 S CB 0.589 63.997 63.200 0.348 0.000 1.094 98 S HN 1.164 nan 8.310 nan 0.000 0.473 99 Y N 1.832 122.439 120.300 0.510 0.000 2.295 99 Y HA 0.766 5.316 4.550 -0.000 0.000 0.331 99 Y C 0.628 176.762 175.900 0.390 0.000 1.311 99 Y CA -1.188 57.139 58.100 0.378 0.000 1.430 99 Y CB -0.554 37.961 38.460 0.092 0.000 1.339 99 Y HN 0.710 nan 8.280 nan 0.000 0.552 100 A N 1.236 124.415 122.820 0.599 0.000 2.386 100 A HA 0.403 4.723 4.320 -0.000 0.000 0.248 100 A C -2.468 175.105 177.584 -0.017 0.000 1.082 100 A CA -1.621 50.608 52.037 0.320 0.000 0.789 100 A CB -0.945 18.274 19.000 0.365 0.000 1.025 100 A HN 0.638 nan 8.150 nan 0.000 0.490 101 P HA 0.114 nan 4.420 nan 0.000 0.260 101 P C -0.875 176.291 177.300 -0.223 0.000 1.172 101 P CA 0.866 63.686 63.100 -0.466 0.000 0.760 101 P CB -0.174 31.236 31.700 -0.483 0.000 0.773 102 Y N 2.465 122.699 120.300 -0.110 0.000 2.518 102 Y HA 0.404 4.954 4.550 -0.000 0.000 0.332 102 Y C 1.687 177.546 175.900 -0.068 0.000 1.276 102 Y CA -1.243 56.782 58.100 -0.124 0.000 1.418 102 Y CB -0.452 37.866 38.460 -0.236 0.000 1.527 102 Y HN 0.502 nan 8.280 nan 0.000 0.549 103 Y N -1.490 118.805 120.300 -0.008 0.000 2.729 103 Y HA -0.428 4.122 4.550 -0.000 0.000 0.483 103 Y C -0.288 175.474 175.900 -0.230 0.000 1.111 103 Y CA 1.295 59.270 58.100 -0.208 0.000 2.927 103 Y CB -1.783 36.435 38.460 -0.402 0.000 0.984 103 Y HN 0.613 nan 8.280 nan 0.000 0.571 104 Y N 4.706 125.134 120.300 0.213 0.000 2.605 104 Y HA 0.262 4.812 4.550 -0.000 0.000 0.336 104 Y C -1.803 174.092 175.900 -0.009 0.000 1.111 104 Y CA -1.392 56.773 58.100 0.108 0.000 1.422 104 Y CB -0.177 38.350 38.460 0.111 0.000 1.193 104 Y HN 0.045 nan 8.280 nan 0.000 0.526 105 P HA 0.161 nan 4.420 nan 0.000 0.274 105 P C -0.614 176.726 177.300 0.067 0.000 1.237 105 P CA -0.493 62.625 63.100 0.030 0.000 0.793 105 P CB 0.566 32.253 31.700 -0.022 0.000 0.977 106 R N -0.501 120.026 120.500 0.045 0.000 3.333 106 R HA -0.191 4.149 4.340 -0.000 0.000 0.256 106 R C -0.251 176.083 176.300 0.056 0.000 1.010 106 R CA 0.237 56.362 56.100 0.042 0.000 0.680 106 R CB -1.965 28.352 30.300 0.028 0.000 1.102 106 R HN 0.534 nan 8.270 nan 0.000 0.440 107 M N 0.708 120.353 119.600 0.076 0.000 2.233 107 M HA 0.097 4.577 4.480 -0.000 0.000 0.350 107 M C 1.133 177.472 176.300 0.064 0.000 1.176 107 M CA 0.162 55.517 55.300 0.092 0.000 1.150 107 M CB 1.318 33.985 32.600 0.112 0.000 1.530 107 M HN 0.304 nan 8.290 nan 0.000 0.459 108 S N 1.056 116.768 115.700 0.019 0.000 2.585 108 S HA 0.078 4.548 4.470 -0.000 0.000 0.273 108 S C 0.851 175.465 174.600 0.024 0.000 1.339 108 S CA -0.613 57.560 58.200 -0.045 0.000 1.028 108 S CB 1.192 64.256 63.200 -0.228 0.000 0.906 108 S HN 0.867 nan 8.310 nan 0.000 0.528 109 E N 1.916 122.136 120.200 0.033 0.000 2.097 109 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 109 E C 1.729 178.386 176.600 0.096 0.000 1.000 109 E CA 1.469 57.918 56.400 0.082 0.000 0.804 109 E CB -0.143 29.595 29.700 0.064 0.000 0.740 109 E HN 0.759 nan 8.360 nan 0.000 0.454 110 K N -0.563 119.855 120.400 0.030 0.000 2.063 110 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 110 K C 2.206 178.906 176.600 0.166 0.000 1.048 110 K CA 1.510 57.830 56.287 0.055 0.000 0.928 110 K CB -0.227 32.259 32.500 -0.023 0.000 0.713 110 K HN 0.283 nan 8.250 nan 0.000 0.442 111 H N 0.730 119.847 119.070 0.077 0.000 2.357 111 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 111 H C 2.124 177.527 175.328 0.126 0.000 1.082 111 H CA 0.936 57.030 56.048 0.076 0.000 1.342 111 H CB -0.381 29.404 29.762 0.038 0.000 1.389 111 H HN 0.081 nan 8.280 nan 0.000 0.511 112 L N -0.438 120.951 121.223 0.276 0.000 2.046 112 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 112 L C 2.552 179.696 176.870 0.457 0.000 1.077 112 L CA 0.726 55.757 54.840 0.319 0.000 0.747 112 L CB -0.486 41.767 42.059 0.324 0.000 0.896 112 L HN 0.073 nan 8.230 nan 0.000 0.432 113 V N 0.138 120.265 119.914 0.355 0.000 2.343 113 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 113 V C 2.596 178.856 176.094 0.276 0.000 1.051 113 V CA 2.003 64.499 62.300 0.327 0.000 1.036 113 V CB -0.503 31.439 31.823 0.200 0.000 0.654 113 V HN 0.445 nan 8.190 nan 0.000 0.451 114 K N -0.822 119.711 120.400 0.221 0.000 2.057 114 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 114 K C 2.235 178.910 176.600 0.125 0.000 1.049 114 K CA 1.986 58.363 56.287 0.151 0.000 0.931 114 K CB -0.391 32.193 32.500 0.140 0.000 0.714 114 K HN 0.540 nan 8.250 nan 0.000 0.440 115 Y N 0.373 120.686 120.300 0.022 0.000 2.097 115 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 115 Y C 1.640 177.478 175.900 -0.103 0.000 1.152 115 Y CA 2.075 60.110 58.100 -0.107 0.000 1.136 115 Y CB -0.486 37.829 38.460 -0.241 0.000 0.975 115 Y HN 0.036 nan 8.280 nan 0.000 0.498 116 F N 0.476 120.506 119.950 0.132 0.000 2.146 116 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 116 F C 2.358 178.098 175.800 -0.101 0.000 1.096 116 F CA 1.597 59.620 58.000 0.038 0.000 1.275 116 F CB -0.317 38.852 39.000 0.283 0.000 1.008 116 F HN -0.086 nan 8.300 nan 0.000 0.480 117 K N -0.311 120.155 120.400 0.110 0.000 2.147 117 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 117 K C 1.945 178.521 176.600 -0.040 0.000 1.049 117 K CA 1.718 58.004 56.287 -0.001 0.000 0.936 117 K CB -0.509 31.997 32.500 0.011 0.000 0.722 117 K HN 0.201 nan 8.250 nan 0.000 0.446 118 T N 2.143 116.657 114.554 -0.066 0.000 2.684 118 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 118 T C 1.852 176.480 174.700 -0.121 0.000 1.036 118 T CA 1.072 63.113 62.100 -0.098 0.000 1.148 118 T CB -0.173 68.619 68.868 -0.127 0.000 0.863 118 T HN 0.129 nan 8.240 nan 0.000 0.436 119 L N 0.322 121.435 121.223 -0.184 0.000 2.046 119 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 119 L C 2.917 179.761 176.870 -0.043 0.000 1.077 119 L CA 0.981 55.741 54.840 -0.133 0.000 0.747 119 L CB -0.696 41.265 42.059 -0.164 0.000 0.896 119 L HN 0.390 nan 8.230 nan 0.000 0.432 120 c N -0.041 118.538 118.600 -0.035 0.000 2.425 120 c HA -0.154 4.416 4.570 -0.000 0.000 0.277 120 c C 2.615 176.684 174.090 -0.034 0.000 1.280 120 c CA 0.724 57.030 56.329 -0.037 0.000 1.744 120 c CB -0.744 41.707 42.510 -0.099 0.000 1.989 120 c HN 0.504 nan 8.230 nan 0.000 0.491 121 E N 0.462 120.638 120.200 -0.041 0.000 2.204 121 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 121 E C 1.999 178.583 176.600 -0.026 0.000 0.989 121 E CA 1.530 57.910 56.400 -0.033 0.000 0.824 121 E CB 0.023 29.703 29.700 -0.033 0.000 0.756 121 E HN 0.715 nan 8.360 nan 0.000 0.477 122 V N -2.142 117.756 119.914 -0.026 0.000 3.506 122 V HA 0.124 4.244 4.120 -0.000 0.000 0.263 122 V C 0.912 177.003 176.094 -0.005 0.000 1.203 122 V CA -0.213 62.076 62.300 -0.018 0.000 1.133 122 V CB 0.653 32.463 31.823 -0.021 0.000 0.802 122 V HN -0.036 nan 8.190 nan 0.000 0.459 123 S N 2.838 118.541 115.700 0.005 0.000 2.528 123 S HA 0.370 4.840 4.470 -0.000 0.000 0.277 123 S C -0.745 173.856 174.600 0.001 0.000 1.297 123 S CA -0.675 57.545 58.200 0.034 0.000 1.052 123 S CB 1.073 64.317 63.200 0.073 0.000 0.917 123 S HN 0.540 nan 8.310 nan 0.000 0.492 124 P HA 0.172 nan 4.420 nan 0.000 0.249 124 P C -0.398 176.695 177.300 -0.344 0.000 1.229 124 P CA 0.380 63.359 63.100 -0.202 0.000 0.788 124 P CB 0.093 31.622 31.700 -0.285 0.000 1.072 125 H N -0.831 118.294 119.070 0.092 0.000 2.949 125 H HA 0.410 4.966 4.556 -0.000 0.000 0.356 125 H C -2.502 172.899 175.328 0.122 0.000 1.212 125 H CA -2.163 53.954 56.048 0.114 0.000 1.136 125 H CB 1.032 30.882 29.762 0.146 0.000 1.869 125 H HN -0.193 nan 8.280 nan 0.000 0.556 126 P HA -0.013 nan 4.420 nan 0.000 0.266 126 P C -0.516 176.931 177.300 0.245 0.000 1.193 126 P CA 0.083 63.299 63.100 0.193 0.000 0.770 126 P CB 0.608 32.429 31.700 0.202 0.000 0.836 127 V N 3.841 123.843 119.914 0.147 0.000 2.513 127 V HA 0.338 4.458 4.120 -0.000 0.000 0.299 127 V C -0.599 175.633 176.094 0.231 0.000 1.035 127 V CA -0.387 62.079 62.300 0.277 0.000 0.889 127 V CB 0.962 32.940 31.823 0.258 0.000 0.988 127 V HN 0.376 nan 8.190 nan 0.000 0.440 128 Y N 3.673 124.152 120.300 0.298 0.000 2.377 128 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 128 Y C -0.094 175.841 175.900 0.058 0.000 1.011 128 Y CA -0.920 57.294 58.100 0.189 0.000 1.093 128 Y CB 1.829 40.404 38.460 0.192 0.000 1.201 128 Y HN 0.544 nan 8.280 nan 0.000 0.455 129 L N 4.695 125.729 121.223 -0.314 0.000 2.290 129 L HA 0.297 4.637 4.340 -0.000 0.000 0.284 129 L C -1.353 175.492 176.870 -0.041 0.000 1.078 129 L CA -0.553 53.919 54.840 -0.614 0.000 0.815 129 L CB 0.063 41.208 42.059 -1.524 0.000 1.162 129 L HN 0.552 nan 8.230 nan 0.000 0.435 130 Y N 5.252 125.588 120.300 0.059 0.000 2.504 130 Y HA 0.408 4.958 4.550 -0.000 0.000 0.339 130 Y C -0.582 175.434 175.900 0.194 0.000 0.974 130 Y CA -1.422 56.770 58.100 0.155 0.000 1.232 130 Y CB 0.417 39.093 38.460 0.359 0.000 1.108 130 Y HN 0.814 nan 8.280 nan 0.000 0.509 131 N N 5.768 124.642 118.700 0.290 0.000 2.426 131 N HA 0.171 4.911 4.740 -0.000 0.000 0.257 131 N C -1.785 173.849 175.510 0.206 0.000 1.002 131 N CA -0.091 53.079 53.050 0.200 0.000 0.942 131 N CB 0.184 38.799 38.487 0.212 0.000 1.112 131 N HN 0.703 nan 8.380 nan 0.000 0.499 132 Y N 5.532 125.806 120.300 -0.044 0.000 2.544 132 Y HA 0.311 4.861 4.550 -0.000 0.000 0.347 132 Y C -2.122 173.748 175.900 -0.051 0.000 1.089 132 Y CA -2.096 55.954 58.100 -0.083 0.000 1.230 132 Y CB 1.562 39.848 38.460 -0.290 0.000 1.101 132 Y HN 0.578 nan 8.280 nan 0.000 0.641 133 P HA -0.150 nan 4.420 nan 0.000 0.215 133 P C 1.476 178.759 177.300 -0.027 0.000 1.153 133 P CA 1.839 64.978 63.100 0.064 0.000 0.853 133 P CB 0.367 32.092 31.700 0.040 0.000 0.788 134 T N -0.745 113.803 114.554 -0.010 0.000 2.746 134 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 134 T C 1.880 176.377 174.700 -0.339 0.000 1.039 134 T CA 1.674 63.701 62.100 -0.122 0.000 1.142 134 T CB -0.838 68.032 68.868 0.004 0.000 0.866 134 T HN 0.057 nan 8.240 nan 0.000 0.444 135 A N 1.425 123.782 122.820 -0.773 0.000 1.929 135 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 135 A C 2.516 179.845 177.584 -0.425 0.000 1.176 135 A CA 1.909 53.480 52.037 -0.776 0.000 0.628 135 A CB -0.746 17.475 19.000 -1.299 0.000 0.816 135 A HN 0.603 nan 8.150 nan 0.000 0.444 136 T N -5.520 108.857 114.554 -0.295 0.000 3.014 136 T HA 0.415 4.765 4.350 -0.000 0.000 0.250 136 T C 1.450 176.119 174.700 -0.052 0.000 1.060 136 T CA 1.121 63.154 62.100 -0.112 0.000 1.040 136 T CB 0.343 69.196 68.868 -0.026 0.000 0.971 136 T HN 1.658 nan 8.240 nan 0.000 0.497 137 G N 2.179 110.936 108.800 -0.072 0.000 2.179 137 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 137 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 137 G C -0.003 174.902 174.900 0.007 0.000 0.977 137 G CA 0.482 45.557 45.100 -0.042 0.000 0.641 137 G HN 0.954 nan 8.290 nan 0.000 0.533 138 K N -0.084 120.339 120.400 0.038 0.000 2.480 138 K HA 0.708 5.028 4.320 -0.000 0.000 0.258 138 K C -2.083 174.583 176.600 0.110 0.000 0.990 138 K CA -0.965 55.369 56.287 0.078 0.000 0.857 138 K CB 2.153 34.714 32.500 0.101 0.000 1.384 138 K HN 0.004 nan 8.250 nan 0.000 0.446 139 D N 1.499 121.976 120.400 0.129 0.000 2.425 139 D HA 0.320 4.960 4.640 -0.000 0.000 0.240 139 D C -0.639 175.780 176.300 0.199 0.000 1.080 139 D CA -0.660 53.440 54.000 0.167 0.000 0.836 139 D CB 0.749 41.641 40.800 0.154 0.000 1.125 139 D HN 0.440 nan 8.370 nan 0.000 0.525 140 I N 4.536 125.244 120.570 0.230 0.000 2.317 140 I HA 0.137 4.307 4.170 -0.000 0.000 0.286 140 I C 0.443 176.703 176.117 0.238 0.000 1.119 140 I CA -0.651 60.769 61.300 0.201 0.000 1.228 140 I CB -0.438 37.633 38.000 0.119 0.000 1.476 140 I HN 0.406 nan 8.210 nan 0.000 0.514 141 D N 4.301 124.789 120.400 0.146 0.000 2.398 141 D HA 0.188 4.828 4.640 -0.000 0.000 0.264 141 D C 1.293 177.442 176.300 -0.252 0.000 1.263 141 D CA -0.293 53.649 54.000 -0.097 0.000 1.037 141 D CB 0.913 41.631 40.800 -0.138 0.000 1.101 141 D HN 0.264 nan 8.370 nan 0.000 0.551 142 A N -0.531 121.860 122.820 -0.716 0.000 1.978 142 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 142 A C 2.064 179.561 177.584 -0.144 0.000 1.170 142 A CA 2.201 53.916 52.037 -0.536 0.000 0.636 142 A CB -0.858 17.774 19.000 -0.613 0.000 0.810 142 A HN 0.678 nan 8.150 nan 0.000 0.448 143 K N -0.369 119.955 120.400 -0.128 0.000 2.062 143 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 143 K C 1.723 178.334 176.600 0.018 0.000 1.051 143 K CA 1.470 57.732 56.287 -0.042 0.000 0.941 143 K CB -0.203 32.271 32.500 -0.043 0.000 0.719 143 K HN 0.209 nan 8.250 nan 0.000 0.440 144 V N 1.418 121.356 119.914 0.040 0.000 2.427 144 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 144 V C 2.437 178.617 176.094 0.144 0.000 1.051 144 V CA 1.836 64.193 62.300 0.095 0.000 1.048 144 V CB -0.600 31.294 31.823 0.120 0.000 0.666 144 V HN 0.485 nan 8.190 nan 0.000 0.456 145 A N 0.123 123.057 122.820 0.190 0.000 1.902 145 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 145 A C 2.351 180.067 177.584 0.219 0.000 1.181 145 A CA 2.223 54.455 52.037 0.326 0.000 0.623 145 A CB -0.480 18.753 19.000 0.388 0.000 0.818 145 A HN 0.540 nan 8.150 nan 0.000 0.443 146 K N -0.351 120.127 120.400 0.129 0.000 2.057 146 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 146 K C 1.979 178.603 176.600 0.040 0.000 1.049 146 K CA 1.788 58.117 56.287 0.070 0.000 0.931 146 K CB -0.131 32.392 32.500 0.038 0.000 0.714 146 K HN 0.405 nan 8.250 nan 0.000 0.440 147 E N 0.926 121.154 120.200 0.046 0.000 2.106 147 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 147 E C 1.748 178.360 176.600 0.019 0.000 0.984 147 E CA 1.246 57.666 56.400 0.034 0.000 0.806 147 E CB -0.104 29.624 29.700 0.047 0.000 0.750 147 E HN 0.423 nan 8.360 nan 0.000 0.458 148 I N -0.642 119.938 120.570 0.018 0.000 2.202 148 I HA -0.082 4.088 4.170 -0.000 0.000 0.242 148 I C 1.920 177.938 176.117 -0.165 0.000 1.091 148 I CA 1.130 62.388 61.300 -0.071 0.000 1.368 148 I CB -0.305 37.615 38.000 -0.133 0.000 1.058 148 I HN 0.446 nan 8.210 nan 0.000 0.410 149 G N 0.237 108.947 108.800 -0.150 0.000 2.179 149 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 149 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 149 G C 0.829 175.635 174.900 -0.157 0.000 0.977 149 G CA 0.405 45.440 45.100 -0.108 0.000 0.641 149 G HN 0.596 nan 8.290 nan 0.000 0.533 150 c N -1.757 116.649 118.600 -0.323 0.000 3.385 150 c HA 0.722 5.292 4.570 -0.000 0.000 0.288 150 c C 0.957 174.883 174.090 -0.274 0.000 1.429 150 c CA -1.540 54.622 56.329 -0.278 0.000 1.778 150 c CB -1.381 40.969 42.510 -0.266 0.000 2.503 150 c HN 0.271 nan 8.230 nan 0.000 0.646 151 F N 2.203 122.116 119.950 -0.062 0.000 2.467 151 F HA 0.281 4.808 4.527 -0.000 0.000 0.362 151 F C 1.722 177.410 175.800 -0.187 0.000 1.090 151 F CA -0.104 57.822 58.000 -0.123 0.000 1.202 151 F CB 1.022 39.948 39.000 -0.124 0.000 1.113 151 F HN 0.042 nan 8.300 nan 0.000 0.541 152 T N 1.680 116.164 114.554 -0.116 0.000 2.985 152 T HA 0.155 4.505 4.350 -0.000 0.000 0.266 152 T C 0.759 175.228 174.700 -0.386 0.000 1.076 152 T CA 1.077 63.007 62.100 -0.283 0.000 1.135 152 T CB -0.013 68.615 68.868 -0.401 0.000 0.890 152 T HN 0.847 nan 8.240 nan 0.000 0.480 153 G N -0.413 108.071 108.800 -0.527 0.000 2.608 153 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 153 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 153 G C -2.199 172.624 174.900 -0.129 0.000 1.425 153 G CA -0.417 44.528 45.100 -0.257 0.000 0.787 153 G HN 0.125 nan 8.290 nan 0.000 0.484 154 V N -0.361 119.485 119.914 -0.114 0.000 2.888 154 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 154 V C -1.036 175.016 176.094 -0.071 0.000 1.114 154 V CA -1.004 61.147 62.300 -0.249 0.000 0.940 154 V CB 1.952 33.345 31.823 -0.717 0.000 1.021 154 V HN 0.889 nan 8.190 nan 0.000 0.426 155 K N 4.026 124.403 120.400 -0.038 0.000 2.293 155 K HA 0.486 4.806 4.320 -0.000 0.000 0.267 155 K C -1.362 175.236 176.600 -0.005 0.000 1.010 155 K CA -0.454 55.801 56.287 -0.052 0.000 0.875 155 K CB 1.208 33.511 32.500 -0.328 0.000 1.106 155 K HN 0.751 nan 8.250 nan 0.000 0.450 156 D N 3.140 123.539 120.400 -0.002 0.000 2.441 156 D HA 0.166 4.806 4.640 -0.000 0.000 0.231 156 D C -1.168 175.168 176.300 0.059 0.000 1.073 156 D CA -0.218 53.834 54.000 0.087 0.000 0.850 156 D CB 1.382 42.299 40.800 0.196 0.000 1.062 156 D HN 0.356 nan 8.370 nan 0.000 0.524 157 T N 5.042 119.615 114.554 0.032 0.000 2.891 157 T HA 0.491 4.841 4.350 -0.000 0.000 0.315 157 T C -0.030 174.640 174.700 -0.050 0.000 1.054 157 T CA -0.287 61.741 62.100 -0.120 0.000 0.958 157 T CB -0.290 68.288 68.868 -0.483 0.000 1.008 157 T HN 0.412 nan 8.240 nan 0.000 0.521 158 I N 1.742 122.304 120.570 -0.014 0.000 2.882 158 I HA 0.260 4.430 4.170 -0.000 0.000 0.298 158 I C -0.329 175.794 176.117 0.009 0.000 1.462 158 I CA -0.741 60.553 61.300 -0.010 0.000 1.000 158 I CB 2.371 40.312 38.000 -0.097 0.000 1.340 158 I HN 0.240 nan 8.210 nan 0.000 0.462 159 E N 2.067 122.274 120.200 0.012 0.000 2.442 159 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 159 E C -0.076 176.543 176.600 0.033 0.000 1.030 159 E CA 0.206 56.621 56.400 0.025 0.000 0.869 159 E CB -0.011 29.703 29.700 0.025 0.000 0.857 159 E HN 0.333 nan 8.360 nan 0.000 0.505 160 N N 1.145 119.863 118.700 0.030 0.000 2.521 160 N HA 0.082 4.822 4.740 -0.000 0.000 0.236 160 N C 0.235 175.800 175.510 0.091 0.000 1.067 160 N CA 0.006 53.087 53.050 0.051 0.000 0.939 160 N CB 0.282 38.795 38.487 0.044 0.000 1.201 160 N HN 0.077 nan 8.380 nan 0.000 0.511 161 I N 3.698 124.315 120.570 0.078 0.000 2.830 161 I HA -0.101 4.069 4.170 -0.000 0.000 0.263 161 I C 1.383 177.554 176.117 0.090 0.000 1.230 161 I CA 0.513 61.865 61.300 0.087 0.000 1.480 161 I CB 0.160 38.198 38.000 0.063 0.000 1.095 161 I HN 0.597 nan 8.210 nan 0.000 0.455 162 I N 0.225 120.843 120.570 0.079 0.000 2.208 162 I HA -0.385 3.785 4.170 -0.000 0.000 0.245 162 I C 2.450 178.606 176.117 0.064 0.000 1.097 162 I CA 1.802 63.137 61.300 0.058 0.000 1.363 162 I CB -0.644 37.383 38.000 0.046 0.000 1.051 162 I HN 0.352 nan 8.210 nan 0.000 0.413 163 H N 0.512 119.581 119.070 -0.002 0.000 2.387 163 H HA -0.142 4.413 4.556 -0.000 0.000 0.299 163 H C 2.227 177.551 175.328 -0.007 0.000 1.090 163 H CA 2.148 58.176 56.048 -0.033 0.000 1.332 163 H CB 0.099 29.866 29.762 0.008 0.000 1.386 163 H HN 0.155 nan 8.280 nan 0.000 0.516 164 T N 0.591 115.298 114.554 0.256 0.000 2.737 164 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 164 T C 2.146 176.963 174.700 0.195 0.000 1.038 164 T CA 1.238 63.526 62.100 0.313 0.000 1.144 164 T CB -0.273 68.728 68.868 0.221 0.000 0.866 164 T HN 0.227 nan 8.240 nan 0.000 0.434 165 L N 1.101 122.377 121.223 0.088 0.000 2.127 165 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 165 L C 2.363 179.229 176.870 -0.007 0.000 1.089 165 L CA 1.091 55.955 54.840 0.039 0.000 0.757 165 L CB -0.560 41.511 42.059 0.020 0.000 0.899 165 L HN 0.147 nan 8.230 nan 0.000 0.434 166 D N -0.966 119.379 120.400 -0.092 0.000 2.218 166 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 166 D C 2.039 178.221 176.300 -0.196 0.000 0.976 166 D CA 1.210 55.098 54.000 -0.187 0.000 0.853 166 D CB -0.080 40.531 40.800 -0.316 0.000 0.939 166 D HN 0.372 nan 8.370 nan 0.000 0.481 167 Y N 0.603 120.844 120.300 -0.099 0.000 2.181 167 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 167 Y C 2.434 178.297 175.900 -0.062 0.000 1.146 167 Y CA 0.970 59.020 58.100 -0.083 0.000 1.164 167 Y CB -0.029 38.383 38.460 -0.080 0.000 0.982 167 Y HN -0.172 nan 8.280 nan 0.000 0.515 168 K N 0.895 121.354 120.400 0.098 0.000 2.097 168 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 168 K C 2.157 178.762 176.600 0.010 0.000 1.050 168 K CA 1.270 57.578 56.287 0.034 0.000 0.938 168 K CB -0.216 32.292 32.500 0.014 0.000 0.718 168 K HN 0.135 nan 8.250 nan 0.000 0.442 169 R N -0.087 120.409 120.500 -0.007 0.000 2.081 169 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 169 R C 1.817 178.105 176.300 -0.020 0.000 1.131 169 R CA 1.532 57.620 56.100 -0.020 0.000 0.960 169 R CB -0.161 30.118 30.300 -0.035 0.000 0.856 169 R HN 0.217 nan 8.270 nan 0.000 0.436 170 L N 0.025 121.231 121.223 -0.027 0.000 2.446 170 L HA 0.094 4.434 4.340 -0.000 0.000 0.219 170 L C 0.098 176.971 176.870 0.005 0.000 1.116 170 L CA 0.416 55.243 54.840 -0.021 0.000 0.844 170 L CB 0.023 42.054 42.059 -0.047 0.000 0.970 170 L HN 0.214 nan 8.230 nan 0.000 0.457 171 N N 0.095 118.809 118.700 0.023 0.000 2.750 171 N HA 0.183 4.923 4.740 -0.000 0.000 0.253 171 N C -2.169 173.353 175.510 0.019 0.000 1.408 171 N CA -0.857 52.213 53.050 0.034 0.000 0.780 171 N CB 1.510 40.042 38.487 0.074 0.000 1.191 171 N HN -0.103 nan 8.380 nan 0.000 0.511 172 P HA -0.039 nan 4.420 nan 0.000 0.222 172 P C 0.792 178.088 177.300 -0.007 0.000 1.147 172 P CA 1.115 64.214 63.100 -0.002 0.000 0.790 172 P CB 0.408 32.106 31.700 -0.003 0.000 0.780 173 N N -1.535 117.161 118.700 -0.006 0.000 2.336 173 N HA 0.061 4.801 4.740 -0.000 0.000 0.189 173 N C 0.694 176.189 175.510 -0.024 0.000 1.113 173 N CA 0.135 53.178 53.050 -0.012 0.000 0.858 173 N CB -0.213 38.270 38.487 -0.008 0.000 0.970 173 N HN 0.273 nan 8.380 nan 0.000 0.471 174 M N 1.120 120.705 119.600 -0.026 0.000 2.233 174 M HA 0.178 4.658 4.480 -0.000 0.000 0.350 174 M C -0.551 175.687 176.300 -0.104 0.000 1.176 174 M CA -0.326 54.941 55.300 -0.054 0.000 1.150 174 M CB 0.893 33.479 32.600 -0.024 0.000 1.530 174 M HN -0.132 nan 8.290 nan 0.000 0.459 175 L N 4.924 126.055 121.223 -0.153 0.000 2.331 175 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 175 L C -0.917 175.688 176.870 -0.442 0.000 1.106 175 L CA -0.619 54.051 54.840 -0.283 0.000 0.824 175 L CB 0.957 42.898 42.059 -0.198 0.000 1.142 175 L HN 0.429 nan 8.230 nan 0.000 0.443 176 V N 4.344 123.941 119.914 -0.528 0.000 2.443 176 V HA 0.385 4.505 4.120 -0.000 0.000 0.293 176 V C -0.796 175.019 176.094 -0.466 0.000 1.021 176 V CA -0.614 61.442 62.300 -0.406 0.000 0.848 176 V CB 1.185 32.914 31.823 -0.157 0.000 0.998 176 V HN 0.432 nan 8.190 nan 0.000 0.424 177 Y N 1.820 122.075 120.300 -0.074 0.000 2.468 177 Y HA 0.609 5.159 4.550 -0.000 0.000 0.342 177 Y C 0.679 176.525 175.900 -0.090 0.000 1.021 177 Y CA -0.613 57.435 58.100 -0.087 0.000 1.079 177 Y CB 2.179 40.557 38.460 -0.136 0.000 1.226 177 Y HN 0.548 nan 8.280 nan 0.000 0.460 178 S N 0.472 116.230 115.700 0.098 0.000 2.585 178 S HA 0.434 4.904 4.470 -0.000 0.000 0.277 178 S C 0.899 175.481 174.600 -0.029 0.000 1.241 178 S CA -0.195 58.027 58.200 0.035 0.000 1.041 178 S CB 0.817 64.039 63.200 0.035 0.000 0.987 178 S HN 0.960 nan 8.310 nan 0.000 0.512 179 G N 2.086 110.848 108.800 -0.064 0.000 3.141 179 G HA2 0.209 4.169 3.960 -0.000 0.000 0.218 179 G HA3 0.209 4.169 3.960 -0.000 0.000 0.218 179 G C -0.269 174.571 174.900 -0.100 0.000 1.170 179 G CA -0.334 44.685 45.100 -0.135 0.000 0.769 179 G HN 0.621 nan 8.290 nan 0.000 0.546 180 S N 0.901 116.572 115.700 -0.048 0.000 2.461 180 S HA 0.201 4.671 4.470 -0.000 0.000 0.322 180 S C 0.488 175.095 174.600 0.012 0.000 1.063 180 S CA -0.639 57.551 58.200 -0.017 0.000 1.120 180 S CB 1.673 64.875 63.200 0.004 0.000 0.968 180 S HN 0.230 nan 8.310 nan 0.000 0.467 181 D N 2.639 123.057 120.400 0.030 0.000 2.239 181 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 181 D C 1.303 177.687 176.300 0.140 0.000 0.993 181 D CA 1.375 55.434 54.000 0.098 0.000 0.874 181 D CB 0.088 40.968 40.800 0.134 0.000 0.922 181 D HN 0.550 nan 8.370 nan 0.000 0.464 182 M N -0.249 119.409 119.600 0.097 0.000 2.595 182 M HA 0.015 4.495 4.480 -0.000 0.000 0.248 182 M C 1.403 177.765 176.300 0.104 0.000 1.119 182 M CA 0.490 55.860 55.300 0.116 0.000 1.079 182 M CB 0.395 33.051 32.600 0.092 0.000 1.472 182 M HN -0.045 nan 8.290 nan 0.000 0.501 183 L N -0.395 120.870 121.223 0.069 0.000 2.910 183 L HA 0.204 4.544 4.340 -0.000 0.000 0.252 183 L C 1.649 178.535 176.870 0.027 0.000 1.195 183 L CA -0.286 54.584 54.840 0.050 0.000 1.003 183 L CB 0.032 42.117 42.059 0.044 0.000 1.328 183 L HN 0.230 nan 8.230 nan 0.000 0.540 184 I N 0.678 121.258 120.570 0.016 0.000 2.163 184 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 184 I C 2.786 178.887 176.117 -0.027 0.000 1.085 184 I CA 1.679 62.968 61.300 -0.018 0.000 1.347 184 I CB -0.293 37.674 38.000 -0.056 0.000 1.044 184 I HN 0.339 nan 8.210 nan 0.000 0.408 185 A N 0.251 123.050 122.820 -0.035 0.000 1.902 185 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 185 A C 2.403 179.969 177.584 -0.029 0.000 1.181 185 A CA 2.450 54.455 52.037 -0.052 0.000 0.623 185 A CB -1.081 17.861 19.000 -0.095 0.000 0.818 185 A HN 0.396 nan 8.150 nan 0.000 0.443 186 T N -0.508 114.041 114.554 -0.007 0.000 2.777 186 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 186 T C 1.894 176.599 174.700 0.008 0.000 1.040 186 T CA 1.443 63.547 62.100 0.007 0.000 1.141 186 T CB -0.356 68.529 68.868 0.029 0.000 0.868 186 T HN 0.132 nan 8.240 nan 0.000 0.444 187 V N 1.758 121.678 119.914 0.011 0.000 2.295 187 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 187 V C 2.889 178.986 176.094 0.006 0.000 1.049 187 V CA 1.794 64.102 62.300 0.015 0.000 1.024 187 V CB -1.171 30.665 31.823 0.023 0.000 0.648 187 V HN 0.526 nan 8.190 nan 0.000 0.447 188 A N -0.480 122.338 122.820 -0.002 0.000 1.940 188 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 188 A C 2.399 179.977 177.584 -0.010 0.000 1.176 188 A CA 2.346 54.379 52.037 -0.008 0.000 0.631 188 A CB -0.582 18.407 19.000 -0.020 0.000 0.814 188 A HN 0.540 nan 8.150 nan 0.000 0.446 189 S N -1.711 113.983 115.700 -0.011 0.000 2.496 189 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 189 S C 1.671 176.268 174.600 -0.005 0.000 0.996 189 S CA 1.261 59.455 58.200 -0.011 0.000 0.927 189 S CB -0.061 63.130 63.200 -0.015 0.000 0.774 189 S HN 0.624 nan 8.310 nan 0.000 0.524 190 T N 0.236 114.790 114.554 -0.000 0.000 3.092 190 T HA 0.411 4.761 4.350 -0.000 0.000 0.258 190 T C 1.047 175.748 174.700 0.001 0.000 1.031 190 T CA 0.763 62.864 62.100 0.003 0.000 0.925 190 T CB -0.346 68.528 68.868 0.010 0.000 1.036 190 T HN 0.528 nan 8.240 nan 0.000 0.544 191 G N 1.163 109.961 108.800 -0.003 0.000 2.141 191 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.231 191 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.231 191 G C -0.051 174.842 174.900 -0.013 0.000 0.984 191 G CA 0.127 45.223 45.100 -0.007 0.000 0.660 191 G HN 0.537 nan 8.290 nan 0.000 0.525 192 L N -0.242 120.975 121.223 -0.011 0.000 2.440 192 L HA 0.512 4.852 4.340 -0.000 0.000 0.262 192 L C 0.981 177.831 176.870 -0.033 0.000 1.072 192 L CA -0.851 53.972 54.840 -0.027 0.000 0.798 192 L CB 0.489 42.541 42.059 -0.011 0.000 1.307 192 L HN -0.060 nan 8.230 nan 0.000 0.475 193 D N -0.006 120.344 120.400 -0.085 0.000 2.339 193 D HA 0.237 4.877 4.640 -0.000 0.000 0.217 193 D C 0.648 177.031 176.300 0.137 0.000 1.050 193 D CA 0.683 54.639 54.000 -0.073 0.000 0.856 193 D CB 1.073 41.683 40.800 -0.316 0.000 0.922 193 D HN 0.687 nan 8.370 nan 0.000 0.518 194 G N 0.425 109.326 108.800 0.168 0.000 2.293 194 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.282 194 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.282 194 G C -1.425 173.595 174.900 0.199 0.000 1.299 194 G CA -0.912 44.304 45.100 0.193 0.000 1.018 194 G HN 0.081 nan 8.290 nan 0.000 0.478 195 N N -0.874 117.854 118.700 0.045 0.000 2.260 195 N HA 0.505 5.245 4.740 -0.000 0.000 0.293 195 N C -1.141 174.252 175.510 -0.195 0.000 1.058 195 N CA -0.508 52.514 53.050 -0.046 0.000 0.824 195 N CB 2.868 41.322 38.487 -0.054 0.000 1.551 195 N HN 0.415 nan 8.380 nan 0.000 0.475 196 V N 1.557 121.315 119.914 -0.260 0.000 2.318 196 V HA 0.495 4.615 4.120 -0.000 0.000 0.271 196 V C -0.045 175.899 176.094 -0.250 0.000 1.030 196 V CA -0.479 61.598 62.300 -0.371 0.000 0.844 196 V CB 0.567 32.026 31.823 -0.607 0.000 1.015 196 V HN 0.764 nan 8.190 nan 0.000 0.460 197 A N 3.977 126.682 122.820 -0.192 0.000 2.310 197 A HA 0.768 5.088 4.320 -0.000 0.000 0.304 197 A C 1.109 178.626 177.584 -0.111 0.000 1.231 197 A CA 0.107 52.071 52.037 -0.123 0.000 0.799 197 A CB 1.397 20.333 19.000 -0.107 0.000 1.162 197 A HN 1.038 nan 8.150 nan 0.000 0.486 198 A N 2.616 125.393 122.820 -0.072 0.000 1.917 198 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 198 A C 2.120 179.611 177.584 -0.156 0.000 1.182 198 A CA 2.372 54.383 52.037 -0.044 0.000 0.633 198 A CB -0.927 18.094 19.000 0.035 0.000 0.819 198 A HN 1.489 nan 8.150 nan 0.000 0.448 199 G N -0.293 108.373 108.800 -0.223 0.000 2.535 199 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 199 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 199 G C 1.676 176.179 174.900 -0.660 0.000 1.122 199 G CA 1.417 46.109 45.100 -0.680 0.000 0.769 199 G HN 0.905 nan 8.290 nan 0.000 0.549 200 S N 0.300 115.808 115.700 -0.321 0.000 2.555 200 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 200 S C 1.888 176.376 174.600 -0.187 0.000 0.978 200 S CA 0.614 58.663 58.200 -0.252 0.000 0.934 200 S CB -0.294 62.792 63.200 -0.190 0.000 0.766 200 S HN 0.383 nan 8.310 nan 0.000 0.533 201 N N 1.375 119.970 118.700 -0.176 0.000 2.166 201 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 201 N C 1.485 177.098 175.510 0.171 0.000 1.019 201 N CA 1.958 55.053 53.050 0.076 0.000 0.856 201 N CB -0.240 38.353 38.487 0.176 0.000 0.993 201 N HN 0.884 nan 8.380 nan 0.000 0.426 202 Y N -1.508 118.873 120.300 0.134 0.000 2.498 202 Y HA 0.456 5.006 4.550 -0.000 0.000 0.259 202 Y C 0.829 176.753 175.900 0.039 0.000 1.086 202 Y CA -0.181 58.001 58.100 0.136 0.000 1.287 202 Y CB -0.013 38.580 38.460 0.221 0.000 1.146 202 Y HN -0.201 nan 8.280 nan 0.000 0.523 203 L N 3.547 124.739 121.223 -0.052 0.000 2.732 203 L HA 0.362 4.702 4.340 -0.000 0.000 0.246 203 L C -1.792 174.979 176.870 -0.165 0.000 1.407 203 L CA -1.519 53.248 54.840 -0.122 0.000 0.861 203 L CB 1.289 43.258 42.059 -0.150 0.000 1.161 203 L HN -0.091 nan 8.230 nan 0.000 0.510 204 P HA -0.215 nan 4.420 nan 0.000 0.216 204 P C 1.069 178.293 177.300 -0.126 0.000 1.150 204 P CA 1.372 64.397 63.100 -0.124 0.000 0.837 204 P CB 0.269 31.925 31.700 -0.073 0.000 0.786 205 E N 0.293 120.433 120.200 -0.100 0.000 2.150 205 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 205 E C 2.064 178.589 176.600 -0.124 0.000 0.985 205 E CA 0.961 57.305 56.400 -0.093 0.000 0.814 205 E CB -1.557 28.106 29.700 -0.061 0.000 0.752 205 E HN 0.114 nan 8.360 nan 0.000 0.466 206 V N 2.552 122.366 119.914 -0.167 0.000 2.270 206 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 206 V C 2.934 178.866 176.094 -0.270 0.000 1.043 206 V CA 2.517 64.693 62.300 -0.206 0.000 1.014 206 V CB -1.147 30.537 31.823 -0.231 0.000 0.645 206 V HN 0.551 nan 8.190 nan 0.000 0.447 207 T N -1.716 112.634 114.554 -0.341 0.000 2.746 207 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 207 T C 1.806 176.386 174.700 -0.199 0.000 1.039 207 T CA 1.754 63.657 62.100 -0.329 0.000 1.142 207 T CB -0.645 68.031 68.868 -0.320 0.000 0.866 207 T HN 0.230 nan 8.240 nan 0.000 0.444 208 V N 1.794 121.613 119.914 -0.158 0.000 2.515 208 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 208 V C 3.008 179.042 176.094 -0.099 0.000 1.058 208 V CA 2.125 64.357 62.300 -0.113 0.000 1.064 208 V CB -1.168 30.598 31.823 -0.094 0.000 0.675 208 V HN 0.588 nan 8.190 nan 0.000 0.461 209 T N 0.234 114.724 114.554 -0.107 0.000 2.857 209 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 209 T C 1.846 176.491 174.700 -0.091 0.000 1.048 209 T CA 1.375 63.422 62.100 -0.087 0.000 1.139 209 T CB -0.219 68.600 68.868 -0.082 0.000 0.874 209 T HN 0.331 nan 8.240 nan 0.000 0.455 210 I N 1.224 121.725 120.570 -0.116 0.000 2.151 210 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 210 I C 2.627 178.690 176.117 -0.089 0.000 1.080 210 I CA 1.431 62.665 61.300 -0.110 0.000 1.339 210 I CB -0.335 37.586 38.000 -0.133 0.000 1.039 210 I HN 0.182 nan 8.210 nan 0.000 0.409 211 K N 1.539 121.886 120.400 -0.087 0.000 2.057 211 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 211 K C 2.247 178.815 176.600 -0.053 0.000 1.049 211 K CA 1.710 57.958 56.287 -0.065 0.000 0.931 211 K CB -0.084 32.378 32.500 -0.063 0.000 0.714 211 K HN 0.169 nan 8.250 nan 0.000 0.440 212 K N 0.781 121.148 120.400 -0.056 0.000 2.026 212 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 212 K C 2.235 178.809 176.600 -0.043 0.000 1.048 212 K CA 1.235 57.495 56.287 -0.045 0.000 0.929 212 K CB -0.092 32.381 32.500 -0.046 0.000 0.713 212 K HN 0.153 nan 8.250 nan 0.000 0.439 213 L N 0.465 121.657 121.223 -0.051 0.000 2.046 213 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 213 L C 2.642 179.483 176.870 -0.048 0.000 1.077 213 L CA 1.245 56.056 54.840 -0.050 0.000 0.747 213 L CB -0.532 41.491 42.059 -0.060 0.000 0.896 213 L HN 0.309 nan 8.230 nan 0.000 0.432 214 A N -0.588 122.201 122.820 -0.052 0.000 1.933 214 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 214 A C 2.204 179.768 177.584 -0.033 0.000 1.175 214 A CA 1.470 53.479 52.037 -0.046 0.000 0.628 214 A CB -0.333 18.638 19.000 -0.048 0.000 0.814 214 A HN 0.284 nan 8.150 nan 0.000 0.444 215 M N -0.050 119.531 119.600 -0.031 0.000 2.476 215 M HA -0.009 4.471 4.480 -0.000 0.000 0.262 215 M C 1.208 177.495 176.300 -0.021 0.000 1.079 215 M CA 0.800 56.086 55.300 -0.023 0.000 1.104 215 M CB -1.190 31.398 32.600 -0.021 0.000 1.409 215 M HN 0.501 nan 8.290 nan 0.000 0.467 216 E N 0.108 120.293 120.200 -0.025 0.000 2.489 216 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 216 E C 0.105 176.693 176.600 -0.021 0.000 1.057 216 E CA -0.238 56.149 56.400 -0.022 0.000 0.866 216 E CB 0.237 29.923 29.700 -0.023 0.000 0.916 216 E HN 0.192 nan 8.360 nan 0.000 0.500 217 R N 0.139 120.625 120.500 -0.023 0.000 3.875 217 R HA -0.183 4.157 4.340 -0.000 0.000 0.321 217 R C -0.639 175.646 176.300 -0.025 0.000 1.196 217 R CA 0.745 56.832 56.100 -0.022 0.000 0.868 217 R CB -2.536 27.754 30.300 -0.016 0.000 1.333 217 R HN 0.225 nan 8.270 nan 0.000 0.522 218 K N 0.947 121.328 120.400 -0.031 0.000 2.333 218 K HA 0.142 4.462 4.320 -0.000 0.000 0.241 218 K C 1.469 178.041 176.600 -0.047 0.000 1.193 218 K CA -0.290 55.976 56.287 -0.035 0.000 1.142 218 K CB 0.132 32.611 32.500 -0.034 0.000 1.731 218 K HN -0.010 nan 8.250 nan 0.000 0.344 219 I N 1.307 121.850 120.570 -0.045 0.000 2.315 219 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 219 I C 1.265 177.331 176.117 -0.084 0.000 1.117 219 I CA 1.696 62.960 61.300 -0.061 0.000 1.404 219 I CB 0.086 38.059 38.000 -0.045 0.000 1.071 219 I HN 0.403 nan 8.210 nan 0.000 0.419 220 D N 0.553 120.915 120.400 -0.063 0.000 2.117 220 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 220 D C 2.111 178.357 176.300 -0.090 0.000 0.987 220 D CA 1.339 55.298 54.000 -0.069 0.000 0.829 220 D CB -0.085 40.695 40.800 -0.032 0.000 0.961 220 D HN 0.509 nan 8.370 nan 0.000 0.460 221 E N 0.507 120.664 120.200 -0.071 0.000 2.072 221 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 221 E C 2.108 178.647 176.600 -0.100 0.000 0.982 221 E CA 0.825 57.183 56.400 -0.069 0.000 0.803 221 E CB -0.005 29.666 29.700 -0.048 0.000 0.755 221 E HN 0.164 nan 8.360 nan 0.000 0.453 222 A N 1.282 124.036 122.820 -0.110 0.000 1.902 222 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 222 A C 2.188 179.641 177.584 -0.217 0.000 1.181 222 A CA 1.109 53.066 52.037 -0.133 0.000 0.623 222 A CB -0.655 18.279 19.000 -0.111 0.000 0.818 222 A HN 0.137 nan 8.150 nan 0.000 0.443 223 L N -1.192 119.849 121.223 -0.303 0.000 2.093 223 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 223 L C 2.598 179.022 176.870 -0.742 0.000 1.085 223 L CA 1.701 56.154 54.840 -0.645 0.000 0.755 223 L CB -0.417 41.224 42.059 -0.697 0.000 0.904 223 L HN 0.351 nan 8.230 nan 0.000 0.435 224 K N -0.126 120.070 120.400 -0.341 0.000 2.063 224 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 224 K C 1.987 178.547 176.600 -0.067 0.000 1.048 224 K CA 1.412 57.622 56.287 -0.128 0.000 0.928 224 K CB -0.165 32.309 32.500 -0.044 0.000 0.713 224 K HN 0.042 nan 8.250 nan 0.000 0.442 225 L N 0.943 122.108 121.223 -0.096 0.000 2.072 225 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 225 L C 2.274 179.137 176.870 -0.011 0.000 1.079 225 L CA 1.682 56.497 54.840 -0.042 0.000 0.752 225 L CB -0.652 41.369 42.059 -0.063 0.000 0.906 225 L HN 0.146 nan 8.230 nan 0.000 0.436 226 Q N -0.367 119.376 119.800 -0.094 0.000 2.112 226 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 226 Q C 2.102 178.214 176.000 0.186 0.000 0.987 226 Q CA 2.314 58.111 55.803 -0.011 0.000 0.858 226 Q CB -0.636 28.013 28.738 -0.148 0.000 0.905 226 Q HN 0.614 nan 8.270 nan 0.000 0.420 227 F N -0.624 119.360 119.950 0.057 0.000 2.186 227 F HA -0.149 4.377 4.527 -0.000 0.000 0.299 227 F C 1.947 177.780 175.800 0.056 0.000 1.090 227 F CA 0.207 58.236 58.000 0.048 0.000 1.307 227 F CB -0.048 38.971 39.000 0.032 0.000 1.019 227 F HN 0.089 nan 8.300 nan 0.000 0.489 228 L N -0.484 120.884 121.223 0.242 0.000 2.046 228 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 228 L C 2.472 179.448 176.870 0.177 0.000 1.077 228 L CA 1.489 56.432 54.840 0.172 0.000 0.747 228 L CB -0.801 41.336 42.059 0.130 0.000 0.896 228 L HN 0.182 nan 8.230 nan 0.000 0.432 229 H N 0.295 119.416 119.070 0.084 0.000 2.353 229 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 229 H C 1.851 177.243 175.328 0.107 0.000 1.090 229 H CA 1.801 57.893 56.048 0.074 0.000 1.327 229 H CB -0.044 29.734 29.762 0.027 0.000 1.383 229 H HN 0.245 nan 8.280 nan 0.000 0.508 230 D N 0.472 120.936 120.400 0.105 0.000 2.133 230 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 230 D C 1.960 178.268 176.300 0.012 0.000 0.997 230 D CA 1.515 55.546 54.000 0.051 0.000 0.840 230 D CB -0.249 40.629 40.800 0.129 0.000 0.947 230 D HN 0.636 nan 8.370 nan 0.000 0.452 231 E N 0.012 120.239 120.200 0.045 0.000 2.150 231 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 231 E C 2.212 178.828 176.600 0.025 0.000 0.985 231 E CA 0.417 56.836 56.400 0.032 0.000 0.814 231 E CB 0.213 29.946 29.700 0.055 0.000 0.752 231 E HN 0.129 nan 8.360 nan 0.000 0.466 232 V N 1.139 121.071 119.914 0.029 0.000 2.379 232 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 232 V C 2.159 178.265 176.094 0.020 0.000 1.044 232 V CA 1.288 63.622 62.300 0.056 0.000 1.036 232 V CB -0.331 31.571 31.823 0.133 0.000 0.664 232 V HN 0.224 nan 8.190 nan 0.000 0.453 233 I N 0.154 120.698 120.570 -0.043 0.000 2.208 233 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 233 I C 2.511 178.631 176.117 0.005 0.000 1.097 233 I CA 1.719 63.016 61.300 -0.004 0.000 1.363 233 I CB -0.464 37.500 38.000 -0.060 0.000 1.051 233 I HN 0.341 nan 8.210 nan 0.000 0.413 234 E N 0.880 121.073 120.200 -0.012 0.000 2.077 234 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 234 E C 2.384 178.961 176.600 -0.038 0.000 0.989 234 E CA 1.288 57.675 56.400 -0.022 0.000 0.800 234 E CB -0.226 29.459 29.700 -0.026 0.000 0.746 234 E HN 0.548 nan 8.360 nan 0.000 0.452 235 A N 1.305 124.106 122.820 -0.032 0.000 1.933 235 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 235 A C 2.296 179.847 177.584 -0.055 0.000 1.175 235 A CA 1.802 53.806 52.037 -0.055 0.000 0.628 235 A CB -0.630 18.350 19.000 -0.034 0.000 0.814 235 A HN 0.331 nan 8.150 nan 0.000 0.444 236 S N -0.135 115.554 115.700 -0.018 0.000 2.442 236 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 236 S C 1.817 176.433 174.600 0.026 0.000 1.007 236 S CA 1.170 59.378 58.200 0.014 0.000 0.965 236 S CB -0.422 62.809 63.200 0.052 0.000 0.773 236 S HN 0.626 nan 8.310 nan 0.000 0.504 237 R N 0.299 120.796 120.500 -0.006 0.000 2.275 237 R HA 0.321 4.661 4.340 -0.000 0.000 0.199 237 R C 1.934 178.184 176.300 -0.084 0.000 0.989 237 R CA 0.760 56.853 56.100 -0.012 0.000 1.016 237 R CB -0.454 29.841 30.300 -0.008 0.000 0.918 237 R HN 0.473 nan 8.270 nan 0.000 0.473 238 I N -0.118 120.334 120.570 -0.196 0.000 2.163 238 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 238 I C 1.230 177.051 176.117 -0.493 0.000 1.085 238 I CA 1.802 62.834 61.300 -0.448 0.000 1.347 238 I CB -0.086 37.452 38.000 -0.770 0.000 1.044 238 I HN 0.102 nan 8.210 nan 0.000 0.408 239 F N 0.039 119.994 119.950 0.008 0.000 2.678 239 F HA 0.426 4.953 4.527 -0.000 0.000 0.305 239 F C 0.844 176.666 175.800 0.038 0.000 1.090 239 F CA 0.085 58.094 58.000 0.015 0.000 1.272 239 F CB 0.792 39.796 39.000 0.006 0.000 1.060 239 F HN 0.060 nan 8.300 nan 0.000 0.576 240 G N 0.783 109.677 108.800 0.157 0.000 3.400 240 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.679 240 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.679 240 G C 0.451 175.441 174.900 0.149 0.000 1.239 240 G CA -0.272 44.913 45.100 0.141 0.000 1.049 240 G HN 0.196 nan 8.290 nan 0.000 0.539 241 S N 1.900 117.679 115.700 0.132 0.000 2.368 241 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 241 S C 2.410 177.128 174.600 0.197 0.000 1.029 241 S CA 1.503 59.795 58.200 0.152 0.000 0.988 241 S CB -0.263 63.022 63.200 0.142 0.000 0.838 241 S HN 0.767 nan 8.310 nan 0.000 0.462 242 L N 1.384 122.727 121.223 0.200 0.000 2.131 242 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 242 L C 2.876 179.951 176.870 0.341 0.000 1.092 242 L CA 1.298 56.289 54.840 0.250 0.000 0.759 242 L CB -0.684 41.504 42.059 0.215 0.000 0.903 242 L HN 0.366 nan 8.230 nan 0.000 0.435 243 S N -0.843 115.012 115.700 0.258 0.000 2.357 243 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 243 S C 2.161 176.931 174.600 0.283 0.000 1.031 243 S CA 1.302 59.645 58.200 0.239 0.000 0.982 243 S CB -0.060 63.230 63.200 0.151 0.000 0.853 243 S HN 0.321 nan 8.310 nan 0.000 0.458 244 S N 2.448 118.281 115.700 0.222 0.000 2.419 244 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 244 S C 1.637 176.323 174.600 0.143 0.000 1.016 244 S CA 0.679 58.976 58.200 0.162 0.000 0.974 244 S CB -0.426 62.850 63.200 0.128 0.000 0.786 244 S HN 0.424 nan 8.310 nan 0.000 0.492 245 N N 0.733 119.564 118.700 0.218 0.000 2.272 245 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 245 N C 1.244 176.832 175.510 0.129 0.000 1.014 245 N CA 1.104 54.278 53.050 0.208 0.000 0.870 245 N CB -0.405 38.224 38.487 0.237 0.000 0.975 245 N HN 0.497 nan 8.380 nan 0.000 0.433 246 Y N 0.688 121.038 120.300 0.084 0.000 2.163 246 Y HA -0.075 4.475 4.550 -0.000 0.000 0.288 246 Y C 2.486 178.381 175.900 -0.010 0.000 1.136 246 Y CA 0.656 58.778 58.100 0.037 0.000 1.147 246 Y CB -0.715 37.765 38.460 0.034 0.000 0.987 246 Y HN -0.180 nan 8.280 nan 0.000 0.509 247 V N 0.175 120.177 119.914 0.148 0.000 2.343 247 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 247 V C 2.234 178.315 176.094 -0.021 0.000 1.051 247 V CA 1.781 64.098 62.300 0.029 0.000 1.036 247 V CB -0.795 31.023 31.823 -0.008 0.000 0.654 247 V HN 0.387 nan 8.190 nan 0.000 0.451 248 L N -0.598 120.588 121.223 -0.062 0.000 2.141 248 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 248 L C 2.575 179.506 176.870 0.101 0.000 1.094 248 L CA 1.624 56.394 54.840 -0.117 0.000 0.763 248 L CB -0.874 40.852 42.059 -0.555 0.000 0.908 248 L HN 0.334 nan 8.230 nan 0.000 0.437 249 T N -0.595 114.020 114.554 0.102 0.000 2.777 249 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 249 T C 1.937 176.571 174.700 -0.111 0.000 1.040 249 T CA 1.284 63.427 62.100 0.071 0.000 1.141 249 T CB -0.051 68.785 68.868 -0.053 0.000 0.868 249 T HN 0.238 nan 8.240 nan 0.000 0.444 250 K N -0.161 120.182 120.400 -0.094 0.000 2.057 250 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 250 K C 2.216 178.769 176.600 -0.078 0.000 1.049 250 K CA 1.188 57.404 56.287 -0.118 0.000 0.931 250 K CB -0.280 32.193 32.500 -0.045 0.000 0.714 250 K HN 0.382 nan 8.250 nan 0.000 0.440 251 Y N 0.170 120.357 120.300 -0.189 0.000 2.114 251 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 251 Y C 1.590 177.339 175.900 -0.251 0.000 1.143 251 Y CA 1.839 59.770 58.100 -0.282 0.000 1.135 251 Y CB -0.341 37.846 38.460 -0.455 0.000 0.980 251 Y HN 0.027 nan 8.280 nan 0.000 0.499 252 F N -0.730 119.163 119.950 -0.095 0.000 2.416 252 F HA -0.075 4.452 4.527 -0.000 0.000 0.296 252 F C 2.091 177.799 175.800 -0.153 0.000 1.099 252 F CA 0.524 58.429 58.000 -0.158 0.000 1.427 252 F CB 0.126 39.155 39.000 0.048 0.000 1.079 252 F HN 0.056 nan 8.300 nan 0.000 0.536 253 Q N -0.633 119.152 119.800 -0.026 0.000 2.350 253 Q HA 0.252 4.592 4.340 -0.000 0.000 0.225 253 Q C 1.770 177.635 176.000 -0.226 0.000 0.878 253 Q CA 0.891 56.597 55.803 -0.161 0.000 0.935 253 Q CB 0.727 29.234 28.738 -0.385 0.000 1.099 253 Q HN 0.423 nan 8.270 nan 0.000 0.527 254 G N 1.252 109.911 108.800 -0.235 0.000 2.157 254 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 254 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 254 G C -0.210 174.683 174.900 -0.012 0.000 0.979 254 G CA 0.668 45.708 45.100 -0.100 0.000 0.650 254 G HN 0.361 nan 8.290 nan 0.000 0.529 255 Y N -0.090 120.225 120.300 0.026 0.000 2.576 255 Y HA 0.758 5.308 4.550 -0.000 0.000 0.346 255 Y C -0.230 175.671 175.900 0.002 0.000 1.018 255 Y CA -1.858 56.252 58.100 0.016 0.000 1.050 255 Y CB 1.071 39.546 38.460 0.026 0.000 1.280 255 Y HN 0.188 nan 8.280 nan 0.000 0.474 256 D N 1.389 121.909 120.400 0.199 0.000 2.272 256 D HA 0.293 4.933 4.640 -0.000 0.000 0.247 256 D C -0.582 175.806 176.300 0.146 0.000 0.990 256 D CA -0.673 53.386 54.000 0.097 0.000 0.931 256 D CB 2.425 43.240 40.800 0.026 0.000 1.195 256 D HN 0.817 nan 8.370 nan 0.000 0.477 257 L N 1.123 122.407 121.223 0.103 0.000 3.017 257 L HA 0.299 4.639 4.340 -0.000 0.000 0.255 257 L C 1.431 178.433 176.870 0.220 0.000 1.247 257 L CA -0.109 54.807 54.840 0.127 0.000 1.038 257 L CB -0.083 41.968 42.059 -0.013 0.000 1.380 257 L HN 0.898 nan 8.230 nan 0.000 0.548 258 G N 0.318 109.150 108.800 0.053 0.000 2.556 258 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.283 258 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.283 258 G C -0.549 174.169 174.900 -0.303 0.000 1.177 258 G CA 0.067 45.098 45.100 -0.116 0.000 0.978 258 G HN 0.168 nan 8.290 nan 0.000 0.554 259 Y N 1.823 122.182 120.300 0.099 0.000 2.509 259 Y HA 0.627 5.177 4.550 -0.000 0.000 0.341 259 Y C -1.665 174.059 175.900 -0.293 0.000 1.038 259 Y CA -1.671 56.350 58.100 -0.131 0.000 1.089 259 Y CB 2.014 40.445 38.460 -0.050 0.000 1.241 259 Y HN 0.477 nan 8.280 nan 0.000 0.468 260 P HA 0.156 nan 4.420 nan 0.000 0.277 260 P C -0.998 176.082 177.300 -0.367 0.000 1.276 260 P CA -0.649 62.194 63.100 -0.429 0.000 0.788 260 P CB 0.816 32.228 31.700 -0.481 0.000 1.114 261 R N 0.648 120.796 120.500 -0.586 0.000 2.229 261 R HA 0.411 4.751 4.340 -0.000 0.000 0.332 261 R C -2.393 173.605 176.300 -0.503 0.000 0.989 261 R CA -2.080 53.578 56.100 -0.736 0.000 0.842 261 R CB 0.082 29.734 30.300 -1.081 0.000 1.119 261 R HN 0.281 nan 8.270 nan 0.000 0.456 262 P HA -0.001 nan 4.420 nan 0.000 0.264 262 P C -2.029 174.911 177.300 -0.600 0.000 1.183 262 P CA -0.729 61.873 63.100 -0.830 0.000 0.763 262 P CB 0.488 31.742 31.700 -0.743 0.000 0.807 263 P HA 0.088 nan 4.420 nan 0.000 0.255 263 P C -0.124 176.787 177.300 -0.649 0.000 1.301 263 P CA 0.533 63.112 63.100 -0.868 0.000 0.817 263 P CB 0.211 31.724 31.700 -0.312 0.000 1.259 264 I N 1.155 121.452 120.570 -0.455 0.000 2.260 264 I HA 0.181 4.350 4.170 -0.000 0.000 0.297 264 I C 0.535 176.499 176.117 -0.254 0.000 1.143 264 I CA -1.072 60.097 61.300 -0.219 0.000 1.271 264 I CB -1.565 36.381 38.000 -0.090 0.000 1.461 264 I HN -0.187 nan 8.210 nan 0.000 0.530 265 F N 7.371 127.295 119.950 -0.043 0.000 2.389 265 F HA 0.335 4.862 4.527 -0.000 0.000 0.337 265 F C -1.414 174.353 175.800 -0.054 0.000 1.112 265 F CA -1.736 56.230 58.000 -0.057 0.000 1.192 265 F CB 0.350 39.325 39.000 -0.042 0.000 1.185 265 F HN 0.310 nan 8.300 nan 0.000 0.552 266 P HA 0.054 nan 4.420 nan 0.000 0.271 266 P C -0.540 176.792 177.300 0.052 0.000 1.218 266 P CA -0.120 63.017 63.100 0.062 0.000 0.780 266 P CB 0.740 32.516 31.700 0.126 0.000 0.901 267 L N 2.087 123.313 121.223 0.004 0.000 2.461 267 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 267 L C 1.331 178.150 176.870 -0.085 0.000 1.197 267 L CA 0.045 54.843 54.840 -0.071 0.000 0.836 267 L CB -0.203 41.793 42.059 -0.104 0.000 1.105 267 L HN 0.501 nan 8.230 nan 0.000 0.477 268 D N 0.260 120.573 120.400 -0.144 0.000 2.451 268 D HA 0.039 4.679 4.640 -0.000 0.000 0.259 268 D C 0.416 176.634 176.300 -0.136 0.000 1.201 268 D CA -0.543 53.388 54.000 -0.116 0.000 1.028 268 D CB 0.631 41.358 40.800 -0.121 0.000 1.095 268 D HN 0.351 nan 8.370 nan 0.000 0.539 269 D N -0.917 119.423 120.400 -0.100 0.000 2.144 269 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 269 D C 1.569 177.797 176.300 -0.121 0.000 0.984 269 D CA 1.197 55.142 54.000 -0.092 0.000 0.834 269 D CB -0.095 40.668 40.800 -0.061 0.000 0.955 269 D HN 0.596 nan 8.370 nan 0.000 0.465 270 E N 1.245 121.362 120.200 -0.138 0.000 2.072 270 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 270 E C 1.767 178.228 176.600 -0.232 0.000 0.985 270 E CA 1.160 57.472 56.400 -0.146 0.000 0.801 270 E CB -0.026 29.601 29.700 -0.122 0.000 0.750 270 E HN 0.299 nan 8.360 nan 0.000 0.452 271 E N 0.180 120.136 120.200 -0.407 0.000 2.077 271 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 271 E C 2.055 178.391 176.600 -0.439 0.000 0.989 271 E CA 1.207 57.107 56.400 -0.833 0.000 0.800 271 E CB -0.154 28.819 29.700 -1.212 0.000 0.746 271 E HN 0.420 nan 8.360 nan 0.000 0.452 272 E N 1.273 121.314 120.200 -0.266 0.000 2.051 272 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 272 E C 2.140 178.659 176.600 -0.134 0.000 0.991 272 E CA 0.960 57.267 56.400 -0.154 0.000 0.799 272 E CB 0.065 29.693 29.700 -0.121 0.000 0.748 272 E HN 0.074 nan 8.360 nan 0.000 0.449 273 R N -0.011 120.416 120.500 -0.121 0.000 2.103 273 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 273 R C 2.635 178.893 176.300 -0.069 0.000 1.142 273 R CA 2.149 58.192 56.100 -0.094 0.000 0.960 273 R CB -0.128 30.129 30.300 -0.072 0.000 0.858 273 R HN 0.360 nan 8.270 nan 0.000 0.439 274 Q N -0.088 119.698 119.800 -0.025 0.000 2.119 274 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 274 Q C 2.113 178.169 176.000 0.093 0.000 0.972 274 Q CA 0.981 56.829 55.803 0.075 0.000 0.847 274 Q CB -0.077 28.801 28.738 0.233 0.000 0.903 274 Q HN 0.201 nan 8.270 nan 0.000 0.433 275 L N 0.703 121.997 121.223 0.118 0.000 2.056 275 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 275 L C 1.952 178.728 176.870 -0.157 0.000 1.078 275 L CA 1.526 56.393 54.840 0.045 0.000 0.749 275 L CB -0.316 41.790 42.059 0.079 0.000 0.901 275 L HN 0.168 nan 8.230 nan 0.000 0.433 276 I N -0.472 119.936 120.570 -0.269 0.000 2.226 276 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 276 I C 2.553 178.480 176.117 -0.315 0.000 1.100 276 I CA 1.425 62.416 61.300 -0.515 0.000 1.374 276 I CB -0.360 37.321 38.000 -0.531 0.000 1.057 276 I HN 0.311 nan 8.210 nan 0.000 0.413 277 K N 0.824 121.128 120.400 -0.161 0.000 2.103 277 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 277 K C 2.031 178.592 176.600 -0.065 0.000 1.048 277 K CA 1.237 57.473 56.287 -0.086 0.000 0.930 277 K CB 0.124 32.599 32.500 -0.042 0.000 0.716 277 K HN 0.095 nan 8.250 nan 0.000 0.444 278 K N 0.117 120.477 120.400 -0.067 0.000 2.288 278 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 278 K C 1.800 178.383 176.600 -0.029 0.000 1.048 278 K CA 1.141 57.403 56.287 -0.042 0.000 0.956 278 K CB 0.322 32.796 32.500 -0.043 0.000 0.746 278 K HN 0.246 nan 8.250 nan 0.000 0.461 279 V N -3.246 116.625 119.914 -0.071 0.000 3.605 279 V HA 0.172 4.291 4.120 -0.000 0.000 0.284 279 V C 1.568 177.712 176.094 0.083 0.000 1.386 279 V CA 0.031 62.343 62.300 0.021 0.000 1.053 279 V CB 0.161 32.007 31.823 0.039 0.000 0.857 279 V HN 0.003 nan 8.190 nan 0.000 0.436 280 E N 2.184 122.386 120.200 0.003 0.000 2.070 280 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 280 E C 2.183 178.860 176.600 0.129 0.000 1.004 280 E CA 1.889 58.346 56.400 0.094 0.000 0.805 280 E CB -0.434 29.288 29.700 0.038 0.000 0.744 280 E HN 0.729 nan 8.360 nan 0.000 0.451 281 G N 0.842 109.697 108.800 0.091 0.000 2.408 281 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 281 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 281 G C 1.570 176.540 174.900 0.116 0.000 1.150 281 G CA 0.501 45.653 45.100 0.087 0.000 0.776 281 G HN 0.124 nan 8.290 nan 0.000 0.542 282 I N -0.137 120.523 120.570 0.150 0.000 2.252 282 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 282 I C 2.778 179.030 176.117 0.225 0.000 1.102 282 I CA 0.841 62.247 61.300 0.178 0.000 1.385 282 I CB -0.214 37.909 38.000 0.205 0.000 1.064 282 I HN 0.079 nan 8.210 nan 0.000 0.414 283 R N 1.312 122.010 120.500 0.330 0.000 2.083 283 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 283 R C 2.378 178.794 176.300 0.193 0.000 1.137 283 R CA 1.818 58.138 56.100 0.366 0.000 0.951 283 R CB -0.301 30.249 30.300 0.417 0.000 0.851 283 R HN 0.373 nan 8.270 nan 0.000 0.434 284 A N 1.121 124.031 122.820 0.149 0.000 1.908 284 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 284 A C 1.982 179.615 177.584 0.082 0.000 1.181 284 A CA 1.683 53.778 52.037 0.097 0.000 0.627 284 A CB -0.334 18.713 19.000 0.078 0.000 0.818 284 A HN 0.363 nan 8.150 nan 0.000 0.445 285 K N -0.464 119.988 120.400 0.088 0.000 2.097 285 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 285 K C 1.790 178.428 176.600 0.063 0.000 1.049 285 K CA 1.259 57.588 56.287 0.071 0.000 0.933 285 K CB -0.336 32.209 32.500 0.075 0.000 0.717 285 K HN 0.471 nan 8.250 nan 0.000 0.442 286 L N 0.519 121.789 121.223 0.078 0.000 2.141 286 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 286 L C 2.278 179.174 176.870 0.043 0.000 1.094 286 L CA 0.616 55.488 54.840 0.054 0.000 0.763 286 L CB -0.337 41.755 42.059 0.055 0.000 0.908 286 L HN -0.022 nan 8.230 nan 0.000 0.437 287 V N 0.095 120.043 119.914 0.056 0.000 2.358 287 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 287 V C 2.503 178.615 176.094 0.030 0.000 1.047 287 V CA 2.020 64.344 62.300 0.041 0.000 1.035 287 V CB -0.358 31.492 31.823 0.044 0.000 0.658 287 V HN 0.468 nan 8.190 nan 0.000 0.452 288 E N 0.439 120.660 120.200 0.034 0.000 2.153 288 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 288 E C 1.884 178.496 176.600 0.020 0.000 0.988 288 E CA 1.355 57.771 56.400 0.026 0.000 0.811 288 E CB -0.357 29.361 29.700 0.030 0.000 0.746 288 E HN 0.594 nan 8.360 nan 0.000 0.466 289 L N 0.264 121.499 121.223 0.020 0.000 2.551 289 L HA 0.068 4.408 4.340 -0.000 0.000 0.228 289 L C 0.638 177.510 176.870 0.004 0.000 1.153 289 L CA 0.655 55.501 54.840 0.011 0.000 0.851 289 L CB -0.244 41.821 42.059 0.010 0.000 0.959 289 L HN 0.132 nan 8.230 nan 0.000 0.451 290 K N -1.391 119.013 120.400 0.007 0.000 3.339 290 K HA -0.223 4.097 4.320 -0.000 0.000 0.299 290 K C 0.867 177.465 176.600 -0.003 0.000 1.270 290 K CA 0.491 56.780 56.287 0.003 0.000 0.875 290 K CB -1.803 30.698 32.500 0.000 0.000 1.298 290 K HN 0.323 nan 8.250 nan 0.000 0.485 291 I N 0.235 120.803 120.570 -0.004 0.000 2.585 291 I HA -0.014 4.156 4.170 -0.000 0.000 0.254 291 I C 0.977 177.087 176.117 -0.011 0.000 1.129 291 I CA 0.637 61.928 61.300 -0.015 0.000 1.455 291 I CB 0.209 38.193 38.000 -0.027 0.000 1.111 291 I HN 0.081 nan 8.210 nan 0.000 0.433 292 L N 1.068 122.294 121.223 0.005 0.000 2.330 292 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 292 L C -0.432 176.449 176.870 0.018 0.000 1.013 292 L CA -1.065 53.785 54.840 0.017 0.000 0.816 292 L CB 1.348 43.433 42.059 0.044 0.000 1.287 292 L HN -0.094 nan 8.230 nan 0.000 0.435 293 K N 1.873 122.283 120.400 0.016 0.000 2.174 293 K HA 0.260 4.580 4.320 -0.000 0.000 0.275 293 K C 0.076 176.682 176.600 0.010 0.000 1.015 293 K CA -0.596 55.697 56.287 0.011 0.000 0.933 293 K CB 1.118 33.623 32.500 0.009 0.000 1.025 293 K HN 0.422 nan 8.250 nan 0.000 0.463 294 E N 0.000 120.206 120.200 0.010 0.000 2.725 294 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 294 E CA 0.000 56.404 56.400 0.007 0.000 0.976 294 E CB 0.000 29.705 29.700 0.009 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440