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 2o8a_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLNIDSIIQR LLEVRGSKPG KNVQLQENEI RGLCLKSREI FLSQPILLEL DATA SEQUENCE EAPLKICGDI HGQYYDLLRL FEYGGFPPES NYLFLGDYVD RGKQSLETIC DATA SEQUENCE LLLAYKIKYP ENFFLLRGNH ECASINRIYG FYDECKRRYN IKLWKTFTDC DATA SEQUENCE FNCLPIAAIV DEKIFCCHGG LSPDLQSMEQ IRRIMRPTDV PDQGLLCDLL DATA SEQUENCE WSDPDKDVLG WGENDRGVSF TFGAEVVAKF LHKHDLDLIC RAHQVVEDGY DATA SEQUENCE EFFAKRQLVT LFSAPNYCGE FDNAGAMMSV DETLMCSFQI LKPAE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.565 176.600 -0.059 0.000 0.988 6 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 6 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 7 L N 3.217 124.399 121.223 -0.068 0.000 2.470 7 L HA 0.599 4.941 4.340 0.003 0.000 0.268 7 L C -1.186 175.636 176.870 -0.080 0.000 0.964 7 L CA -0.402 54.393 54.840 -0.076 0.000 0.839 7 L CB 1.837 43.842 42.059 -0.090 0.000 1.276 7 L HN 0.473 nan 8.230 nan 0.000 0.403 8 N N 4.525 123.180 118.700 -0.075 0.000 2.555 8 N HA 0.221 4.962 4.740 0.003 0.000 0.244 8 N C 0.760 176.215 175.510 -0.092 0.000 1.114 8 N CA 0.046 53.051 53.050 -0.076 0.000 0.963 8 N CB 0.420 38.870 38.487 -0.061 0.000 1.276 8 N HN 0.768 nan 8.380 nan 0.000 0.510 9 I N 1.553 122.057 120.570 -0.110 0.000 2.252 9 I HA -0.193 3.979 4.170 0.003 0.000 0.245 9 I C 1.713 177.747 176.117 -0.139 0.000 1.102 9 I CA 0.927 62.143 61.300 -0.140 0.000 1.385 9 I CB 0.026 37.925 38.000 -0.169 0.000 1.064 9 I HN 0.428 nan 8.210 nan 0.000 0.414 10 D N -0.268 120.063 120.400 -0.115 0.000 2.149 10 D HA -0.188 4.454 4.640 0.003 0.000 0.198 10 D C 2.336 178.587 176.300 -0.082 0.000 0.990 10 D CA 1.536 55.479 54.000 -0.095 0.000 0.839 10 D CB -0.107 40.651 40.800 -0.071 0.000 0.948 10 D HN 0.243 nan 8.370 nan 0.000 0.460 11 S N -0.015 115.640 115.700 -0.075 0.000 2.355 11 S HA -0.092 4.380 4.470 0.003 0.000 0.222 11 S C 2.172 176.731 174.600 -0.068 0.000 1.031 11 S CA 0.474 58.638 58.200 -0.061 0.000 0.993 11 S CB -0.143 63.026 63.200 -0.052 0.000 0.859 11 S HN 0.135 nan 8.310 nan 0.000 0.453 12 I N 1.342 121.860 120.570 -0.087 0.000 2.179 12 I HA -0.174 3.998 4.170 0.003 0.000 0.242 12 I C 2.195 178.243 176.117 -0.115 0.000 1.088 12 I CA 1.300 62.543 61.300 -0.095 0.000 1.357 12 I CB -0.332 37.601 38.000 -0.112 0.000 1.051 12 I HN 0.332 nan 8.210 nan 0.000 0.409 13 I N 0.040 120.513 120.570 -0.161 0.000 2.163 13 I HA -0.330 3.842 4.170 0.003 0.000 0.243 13 I C 2.700 178.750 176.117 -0.112 0.000 1.085 13 I CA 1.328 62.504 61.300 -0.207 0.000 1.347 13 I CB -0.559 37.279 38.000 -0.270 0.000 1.044 13 I HN 0.417 nan 8.210 nan 0.000 0.408 14 Q N 1.589 121.341 119.800 -0.081 0.000 2.061 14 Q HA -0.253 4.089 4.340 0.003 0.000 0.204 14 Q C 2.310 178.294 176.000 -0.027 0.000 0.984 14 Q CA 1.915 57.688 55.803 -0.050 0.000 0.846 14 Q CB -0.101 28.611 28.738 -0.044 0.000 0.902 14 Q HN 0.410 nan 8.270 nan 0.000 0.421 15 R N -0.240 120.245 120.500 -0.025 0.000 2.092 15 R HA 0.006 4.348 4.340 0.003 0.000 0.231 15 R C 2.528 178.842 176.300 0.023 0.000 1.119 15 R CA 1.032 57.130 56.100 -0.002 0.000 0.970 15 R CB -0.200 30.096 30.300 -0.008 0.000 0.864 15 R HN 0.256 nan 8.270 nan 0.000 0.440 16 L N -0.283 120.950 121.223 0.016 0.000 2.093 16 L HA -0.148 4.194 4.340 0.003 0.000 0.208 16 L C 1.506 178.492 176.870 0.192 0.000 1.085 16 L CA 0.617 55.504 54.840 0.077 0.000 0.755 16 L CB -0.198 41.883 42.059 0.037 0.000 0.904 16 L HN 0.159 nan 8.230 nan 0.000 0.435 17 L N -0.486 120.801 121.223 0.107 0.000 2.478 17 L HA -0.077 4.265 4.340 0.003 0.000 0.223 17 L C 2.245 179.153 176.870 0.064 0.000 1.140 17 L CA 1.092 55.990 54.840 0.095 0.000 0.842 17 L CB -0.751 41.302 42.059 -0.009 0.000 0.953 17 L HN 0.151 nan 8.230 nan 0.000 0.452 18 E N -0.072 120.165 120.200 0.062 0.000 2.204 18 E HA -0.144 4.208 4.350 0.003 0.000 0.195 18 E C 1.901 178.545 176.600 0.074 0.000 0.990 18 E CA 1.044 57.472 56.400 0.047 0.000 0.821 18 E CB -0.030 29.693 29.700 0.038 0.000 0.750 18 E HN 0.331 nan 8.360 nan 0.000 0.477 19 V N -1.906 118.084 119.914 0.127 0.000 3.620 19 V HA 0.186 4.308 4.120 0.003 0.000 0.286 19 V C 1.812 177.995 176.094 0.148 0.000 1.288 19 V CA 0.382 62.773 62.300 0.151 0.000 1.178 19 V CB -0.334 31.618 31.823 0.215 0.000 0.986 19 V HN 0.049 nan 8.190 nan 0.000 0.431 20 R N 1.342 121.905 120.500 0.106 0.000 2.103 20 R HA -0.091 4.251 4.340 0.003 0.000 0.242 20 R C 2.249 178.600 176.300 0.084 0.000 1.142 20 R CA 1.957 58.106 56.100 0.082 0.000 0.960 20 R CB -0.577 29.744 30.300 0.035 0.000 0.858 20 R HN 0.657 nan 8.270 nan 0.000 0.439 21 G N -0.573 108.277 108.800 0.082 0.000 2.777 21 G HA2 -0.027 3.935 3.960 0.003 0.000 0.211 21 G HA3 -0.027 3.935 3.960 0.003 0.000 0.211 21 G C 0.328 175.304 174.900 0.127 0.000 1.149 21 G CA -0.203 44.951 45.100 0.091 0.000 0.785 21 G HN 0.137 nan 8.290 nan 0.000 0.536 22 S N -0.057 115.727 115.700 0.139 0.000 2.587 22 S HA 0.173 4.645 4.470 0.003 0.000 0.260 22 S C 0.493 175.192 174.600 0.166 0.000 1.353 22 S CA -0.145 58.137 58.200 0.138 0.000 0.995 22 S CB 0.779 64.058 63.200 0.133 0.000 0.912 22 S HN 0.265 nan 8.310 nan 0.000 0.568 23 K N 2.592 123.055 120.400 0.105 0.000 2.412 23 K HA 0.103 4.425 4.320 0.003 0.000 0.284 23 K C -2.232 174.390 176.600 0.036 0.000 1.046 23 K CA -1.336 54.983 56.287 0.055 0.000 0.999 23 K CB 0.087 32.604 32.500 0.029 0.000 0.941 23 K HN 0.324 nan 8.250 nan 0.000 0.474 24 P HA -0.125 nan 4.420 nan 0.000 0.261 24 P C 0.513 177.800 177.300 -0.021 0.000 1.165 24 P CA 0.810 63.806 63.100 -0.173 0.000 0.759 24 P CB 0.515 31.819 31.700 -0.661 0.000 0.772 25 G N 1.732 110.585 108.800 0.087 0.000 2.211 25 G HA2 -0.206 3.755 3.960 0.003 0.000 0.201 25 G HA3 -0.206 3.755 3.960 0.003 0.000 0.201 25 G C 0.182 175.142 174.900 0.099 0.000 0.997 25 G CA -0.081 45.072 45.100 0.089 0.000 0.652 25 G HN 0.701 nan 8.290 nan 0.000 0.500 26 K N 1.495 121.967 120.400 0.120 0.000 2.412 26 K HA 0.387 4.709 4.320 0.003 0.000 0.284 26 K C 0.500 177.172 176.600 0.119 0.000 1.046 26 K CA -0.051 56.301 56.287 0.109 0.000 0.999 26 K CB -0.130 32.440 32.500 0.115 0.000 0.941 26 K HN 0.430 nan 8.250 nan 0.000 0.474 27 N N 1.793 120.540 118.700 0.078 0.000 2.530 27 N HA 0.200 4.942 4.740 0.003 0.000 0.277 27 N C -1.301 174.239 175.510 0.049 0.000 1.168 27 N CA -0.644 52.441 53.050 0.057 0.000 0.979 27 N CB 1.134 39.643 38.487 0.038 0.000 1.141 27 N HN 0.161 nan 8.380 nan 0.000 0.459 28 V N 1.834 121.762 119.914 0.024 0.000 2.417 28 V HA 0.225 4.347 4.120 0.003 0.000 0.291 28 V C -0.317 175.800 176.094 0.038 0.000 1.024 28 V CA -0.558 61.756 62.300 0.023 0.000 0.861 28 V CB 1.336 33.158 31.823 -0.002 0.000 0.985 28 V HN 0.616 nan 8.190 nan 0.000 0.436 29 Q N 4.892 124.720 119.800 0.047 0.000 2.466 29 Q HA 0.553 4.895 4.340 0.003 0.000 0.242 29 Q C -1.090 174.966 176.000 0.094 0.000 1.046 29 Q CA -0.038 55.811 55.803 0.077 0.000 0.841 29 Q CB 0.802 29.556 28.738 0.027 0.000 1.193 29 Q HN 0.728 nan 8.270 nan 0.000 0.508 30 L N 1.971 123.275 121.223 0.136 0.000 2.439 30 L HA 0.377 4.719 4.340 0.003 0.000 0.259 30 L C 0.506 177.468 176.870 0.154 0.000 1.129 30 L CA -0.886 54.010 54.840 0.092 0.000 0.803 30 L CB 0.899 42.978 42.059 0.035 0.000 1.161 30 L HN 0.559 nan 8.230 nan 0.000 0.462 31 Q N 0.342 120.191 119.800 0.083 0.000 2.299 31 Q HA 0.038 4.380 4.340 0.003 0.000 0.246 31 Q C 0.621 176.658 176.000 0.061 0.000 0.935 31 Q CA -0.290 55.574 55.803 0.101 0.000 0.887 31 Q CB 1.360 30.124 28.738 0.042 0.000 1.223 31 Q HN 0.574 nan 8.270 nan 0.000 0.439 32 E N 2.608 122.876 120.200 0.113 0.000 2.065 32 E HA -0.349 4.003 4.350 0.003 0.000 0.201 32 E C 1.456 177.998 176.600 -0.096 0.000 1.016 32 E CA 2.109 58.497 56.400 -0.020 0.000 0.818 32 E CB -0.018 29.731 29.700 0.081 0.000 0.749 32 E HN 0.791 nan 8.360 nan 0.000 0.453 33 N N 0.385 119.053 118.700 -0.053 0.000 2.289 33 N HA -0.228 4.514 4.740 0.003 0.000 0.184 33 N C 1.471 176.924 175.510 -0.096 0.000 1.016 33 N CA 1.567 54.573 53.050 -0.073 0.000 0.872 33 N CB -0.373 38.086 38.487 -0.048 0.000 0.973 33 N HN 0.395 nan 8.380 nan 0.000 0.433 34 E N 0.647 120.795 120.200 -0.086 0.000 2.047 34 E HA -0.012 4.339 4.350 0.003 0.000 0.191 34 E C 2.130 178.649 176.600 -0.135 0.000 0.987 34 E CA 0.833 57.176 56.400 -0.096 0.000 0.799 34 E CB -0.071 29.588 29.700 -0.069 0.000 0.752 34 E HN 0.328 nan 8.360 nan 0.000 0.449 35 I N 1.455 121.925 120.570 -0.166 0.000 2.127 35 I HA -0.315 3.857 4.170 0.003 0.000 0.241 35 I C 2.528 178.460 176.117 -0.308 0.000 1.075 35 I CA 1.504 62.672 61.300 -0.220 0.000 1.334 35 I CB -0.272 37.559 38.000 -0.282 0.000 1.040 35 I HN 0.084 nan 8.210 nan 0.000 0.405 36 R N 0.880 121.203 120.500 -0.294 0.000 2.189 36 R HA 0.014 4.356 4.340 0.003 0.000 0.218 36 R C 2.199 178.362 176.300 -0.229 0.000 1.074 36 R CA 1.167 57.086 56.100 -0.302 0.000 0.991 36 R CB -1.081 29.071 30.300 -0.247 0.000 0.883 36 R HN 0.350 nan 8.270 nan 0.000 0.457 37 G N 2.117 110.808 108.800 -0.181 0.000 2.418 37 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 37 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 37 G C 1.498 176.298 174.900 -0.167 0.000 1.158 37 G CA 0.573 45.582 45.100 -0.152 0.000 0.771 37 G HN 0.175 nan 8.290 nan 0.000 0.545 38 L N 0.043 121.158 121.223 -0.180 0.000 2.046 38 L HA -0.118 4.224 4.340 0.003 0.000 0.208 38 L C 3.063 179.818 176.870 -0.192 0.000 1.077 38 L CA 0.830 55.568 54.840 -0.169 0.000 0.747 38 L CB -0.498 41.479 42.059 -0.136 0.000 0.896 38 L HN 0.258 nan 8.230 nan 0.000 0.432 39 C N -0.286 118.853 119.300 -0.269 0.000 2.432 39 C HA -0.133 4.329 4.460 0.003 0.000 0.277 39 C C 2.716 177.584 174.990 -0.203 0.000 1.249 39 C CA 0.468 59.312 59.018 -0.290 0.000 1.725 39 C CB -0.795 26.653 27.740 -0.486 0.000 2.028 39 C HN 0.428 nan 8.230 nan 0.000 0.477 40 L N 0.559 121.666 121.223 -0.192 0.000 2.056 40 L HA -0.118 4.224 4.340 0.003 0.000 0.207 40 L C 2.573 179.358 176.870 -0.142 0.000 1.078 40 L CA 1.396 56.148 54.840 -0.147 0.000 0.749 40 L CB -0.599 41.381 42.059 -0.131 0.000 0.901 40 L HN 0.259 nan 8.230 nan 0.000 0.433 41 K N 0.456 120.760 120.400 -0.159 0.000 2.062 41 K HA -0.119 4.203 4.320 0.003 0.000 0.205 41 K C 2.338 178.796 176.600 -0.237 0.000 1.051 41 K CA 1.505 57.691 56.287 -0.168 0.000 0.941 41 K CB -0.112 32.294 32.500 -0.157 0.000 0.719 41 K HN 0.303 nan 8.250 nan 0.000 0.440 42 S N 0.349 115.871 115.700 -0.296 0.000 2.368 42 S HA -0.204 4.268 4.470 0.003 0.000 0.225 42 S C 2.128 176.292 174.600 -0.726 0.000 1.030 42 S CA 1.103 58.965 58.200 -0.564 0.000 0.999 42 S CB -0.467 62.450 63.200 -0.471 0.000 0.844 42 S HN 0.356 nan 8.310 nan 0.000 0.459 43 R N 1.337 121.673 120.500 -0.274 0.000 2.103 43 R HA -0.152 4.189 4.340 0.003 0.000 0.242 43 R C 2.457 178.728 176.300 -0.048 0.000 1.142 43 R CA 1.831 57.919 56.100 -0.021 0.000 0.960 43 R CB -0.390 29.913 30.300 0.006 0.000 0.858 43 R HN 0.654 nan 8.270 nan 0.000 0.439 44 E N 0.089 120.222 120.200 -0.111 0.000 2.058 44 E HA -0.213 4.139 4.350 0.003 0.000 0.194 44 E C 2.022 178.573 176.600 -0.082 0.000 0.997 44 E CA 1.775 58.129 56.400 -0.077 0.000 0.801 44 E CB -0.096 29.549 29.700 -0.092 0.000 0.746 44 E HN 0.403 nan 8.360 nan 0.000 0.450 45 I N 0.090 120.546 120.570 -0.191 0.000 2.226 45 I HA -0.275 3.897 4.170 0.003 0.000 0.245 45 I C 2.035 178.132 176.117 -0.032 0.000 1.100 45 I CA 1.126 62.331 61.300 -0.159 0.000 1.374 45 I CB -0.352 37.496 38.000 -0.253 0.000 1.057 45 I HN 0.126 nan 8.210 nan 0.000 0.413 46 F N 0.531 120.520 119.950 0.065 0.000 2.069 46 F HA -0.253 4.276 4.527 0.003 0.000 0.298 46 F C 2.403 178.247 175.800 0.074 0.000 1.113 46 F CA 0.950 59.002 58.000 0.087 0.000 1.214 46 F CB -0.508 38.546 39.000 0.090 0.000 0.978 46 F HN -0.031 nan 8.300 nan 0.000 0.474 47 L N 0.000 121.362 121.223 0.232 0.000 2.191 47 L HA -0.191 4.151 4.340 0.003 0.000 0.212 47 L C 2.545 179.479 176.870 0.106 0.000 1.103 47 L CA 1.522 56.449 54.840 0.144 0.000 0.769 47 L CB -0.702 41.415 42.059 0.097 0.000 0.908 47 L HN 0.274 nan 8.230 nan 0.000 0.438 48 S N -1.724 114.032 115.700 0.093 0.000 2.501 48 S HA 0.006 4.478 4.470 0.003 0.000 0.220 48 S C 0.856 175.513 174.600 0.096 0.000 0.997 48 S CA -0.194 58.050 58.200 0.073 0.000 0.919 48 S CB 0.136 63.363 63.200 0.044 0.000 0.778 48 S HN 0.417 nan 8.310 nan 0.000 0.523 49 Q N 1.461 121.344 119.800 0.138 0.000 2.215 49 Q HA 0.531 4.873 4.340 0.003 0.000 0.256 49 Q C -2.761 173.322 176.000 0.137 0.000 0.972 49 Q CA -2.683 53.213 55.803 0.156 0.000 0.889 49 Q CB 0.754 29.631 28.738 0.231 0.000 1.281 49 Q HN 0.197 nan 8.270 nan 0.000 0.456 50 P HA -0.005 nan 4.420 nan 0.000 0.269 50 P C 0.020 177.369 177.300 0.082 0.000 1.215 50 P CA 0.199 63.347 63.100 0.079 0.000 0.780 50 P CB 0.629 32.362 31.700 0.055 0.000 0.898 51 I N 0.854 121.462 120.570 0.064 0.000 2.928 51 I HA -0.026 4.146 4.170 0.003 0.000 0.266 51 I C 0.299 176.436 176.117 0.032 0.000 1.234 51 I CA 0.599 61.931 61.300 0.053 0.000 1.483 51 I CB 0.187 38.216 38.000 0.050 0.000 1.097 51 I HN 0.132 nan 8.210 nan 0.000 0.455 52 L N 2.102 123.342 121.223 0.029 0.000 2.353 52 L HA 0.438 4.780 4.340 0.003 0.000 0.270 52 L C -0.861 176.002 176.870 -0.011 0.000 1.003 52 L CA -0.442 54.406 54.840 0.013 0.000 0.862 52 L CB 1.036 43.122 42.059 0.045 0.000 1.221 52 L HN -0.106 nan 8.230 nan 0.000 0.430 53 L N 4.410 125.599 121.223 -0.056 0.000 2.410 53 L HA 0.312 4.654 4.340 0.003 0.000 0.273 53 L C 0.349 177.141 176.870 -0.129 0.000 1.152 53 L CA 0.082 54.852 54.840 -0.116 0.000 0.855 53 L CB 0.397 42.319 42.059 -0.228 0.000 1.129 53 L HN 0.546 nan 8.230 nan 0.000 0.463 54 E N 5.704 125.837 120.200 -0.111 0.000 2.092 54 E HA 0.496 4.848 4.350 0.003 0.000 0.271 54 E C -0.926 175.590 176.600 -0.140 0.000 0.919 54 E CA -0.385 55.960 56.400 -0.093 0.000 0.760 54 E CB 1.817 31.493 29.700 -0.039 0.000 1.106 54 E HN 0.453 nan 8.360 nan 0.000 0.408 55 L N 1.861 122.989 121.223 -0.159 0.000 2.341 55 L HA 0.472 4.814 4.340 0.003 0.000 0.267 55 L C 0.148 176.956 176.870 -0.103 0.000 1.009 55 L CA -0.872 53.855 54.840 -0.188 0.000 0.819 55 L CB 1.982 43.863 42.059 -0.297 0.000 1.323 55 L HN 0.374 nan 8.230 nan 0.000 0.425 56 E N 0.591 120.747 120.200 -0.074 0.000 2.202 56 E HA 0.606 4.957 4.350 0.003 0.000 0.272 56 E C -0.698 175.872 176.600 -0.050 0.000 0.951 56 E CA -0.747 55.625 56.400 -0.046 0.000 0.813 56 E CB 2.229 31.917 29.700 -0.021 0.000 1.151 56 E HN 0.664 nan 8.360 nan 0.000 0.398 57 A N 3.459 126.247 122.820 -0.053 0.000 2.332 57 A HA 0.430 4.752 4.320 0.003 0.000 0.258 57 A C -2.154 175.399 177.584 -0.051 0.000 1.087 57 A CA -0.964 51.035 52.037 -0.064 0.000 0.802 57 A CB -0.070 18.890 19.000 -0.067 0.000 1.042 57 A HN 0.380 nan 8.150 nan 0.000 0.489 58 P HA 0.684 nan 4.420 nan 0.000 0.285 58 P C -1.009 176.220 177.300 -0.120 0.000 1.269 58 P CA -0.365 62.679 63.100 -0.094 0.000 0.844 58 P CB 1.339 32.983 31.700 -0.094 0.000 1.094 59 L N -1.763 119.358 121.223 -0.169 0.000 2.794 59 L HA 0.600 4.942 4.340 0.003 0.000 0.261 59 L C -1.540 175.142 176.870 -0.314 0.000 0.989 59 L CA -1.116 53.586 54.840 -0.230 0.000 0.900 59 L CB 2.027 43.989 42.059 -0.161 0.000 1.473 59 L HN 0.047 nan 8.230 nan 0.000 0.414 60 K N 2.914 123.030 120.400 -0.473 0.000 2.156 60 K HA 0.633 4.955 4.320 0.003 0.000 0.271 60 K C -0.924 175.430 176.600 -0.409 0.000 0.995 60 K CA -0.332 55.661 56.287 -0.490 0.000 0.890 60 K CB 2.247 34.333 32.500 -0.690 0.000 1.073 60 K HN 0.609 nan 8.250 nan 0.000 0.454 61 I N 2.491 122.858 120.570 -0.338 0.000 2.378 61 I HA 0.265 4.437 4.170 0.003 0.000 0.291 61 I C -0.372 175.554 176.117 -0.317 0.000 0.992 61 I CA -0.827 60.290 61.300 -0.305 0.000 1.154 61 I CB 1.437 39.307 38.000 -0.216 0.000 1.315 61 I HN 0.427 nan 8.210 nan 0.000 0.448 62 C N 4.195 123.249 119.300 -0.409 0.000 2.493 62 C HA 0.791 5.253 4.460 0.003 0.000 0.326 62 C C 1.025 175.922 174.990 -0.155 0.000 1.200 62 C CA -0.501 58.323 59.018 -0.323 0.000 1.739 62 C CB 1.066 28.512 27.740 -0.489 0.000 2.300 62 C HN 0.961 nan 8.230 nan 0.000 0.500 63 G N 0.659 109.381 108.800 -0.130 0.000 2.574 63 G HA2 0.433 4.395 3.960 0.003 0.000 0.248 63 G HA3 0.433 4.395 3.960 0.003 0.000 0.248 63 G C -0.763 173.988 174.900 -0.247 0.000 1.422 63 G CA -0.238 44.775 45.100 -0.145 0.000 1.051 63 G HN 0.745 nan 8.290 nan 0.000 0.560 64 D N -0.570 119.549 120.400 -0.469 0.000 2.506 64 D HA 0.097 4.739 4.640 0.003 0.000 0.234 64 D C 0.947 176.848 176.300 -0.665 0.000 1.143 64 D CA 0.379 53.972 54.000 -0.678 0.000 0.871 64 D CB 1.576 41.851 40.800 -0.876 0.000 1.190 64 D HN 0.202 nan 8.370 nan 0.000 0.459 65 I N 0.222 120.506 120.570 -0.476 0.000 4.338 65 I HA -0.066 4.105 4.170 0.003 0.000 0.315 65 I C 0.020 176.095 176.117 -0.070 0.000 1.262 65 I CA -0.227 60.944 61.300 -0.216 0.000 1.298 65 I CB 0.238 38.208 38.000 -0.050 0.000 1.257 65 I HN 0.353 nan 8.210 nan 0.000 0.444 66 H N 1.764 120.766 119.070 -0.113 0.000 2.604 66 H HA -0.171 4.387 4.556 0.003 0.000 0.321 66 H C 1.425 176.789 175.328 0.060 0.000 1.132 66 H CA 0.854 56.876 56.048 -0.043 0.000 1.129 66 H CB -1.525 28.269 29.762 0.053 0.000 1.526 66 H HN 0.711 nan 8.280 nan 0.000 0.415 67 G N 0.579 109.471 108.800 0.153 0.000 2.168 67 G HA2 -0.363 3.599 3.960 0.003 0.000 0.263 67 G HA3 -0.363 3.599 3.960 0.003 0.000 0.263 67 G C 0.447 175.479 174.900 0.218 0.000 0.977 67 G CA 0.555 45.763 45.100 0.180 0.000 0.659 67 G HN 0.585 nan 8.290 nan 0.000 0.533 68 Q N -0.215 119.712 119.800 0.212 0.000 2.844 68 Q HA 0.384 4.726 4.340 0.003 0.000 0.235 68 Q C 1.100 177.252 176.000 0.253 0.000 1.336 68 Q CA -0.760 55.181 55.803 0.231 0.000 1.026 68 Q CB 0.054 28.919 28.738 0.211 0.000 1.513 68 Q HN 0.524 nan 8.270 nan 0.000 0.577 69 Y N 1.293 121.692 120.300 0.164 0.000 2.128 69 Y HA -0.373 4.179 4.550 0.003 0.000 0.284 69 Y C 1.755 177.774 175.900 0.197 0.000 1.154 69 Y CA 1.958 60.156 58.100 0.163 0.000 1.149 69 Y CB -0.180 38.378 38.460 0.164 0.000 0.976 69 Y HN 0.632 nan 8.280 nan 0.000 0.505 70 Y N 0.919 121.236 120.300 0.029 0.000 2.207 70 Y HA -0.271 4.281 4.550 0.003 0.000 0.287 70 Y C 2.069 177.942 175.900 -0.046 0.000 1.156 70 Y CA 2.181 60.258 58.100 -0.039 0.000 1.182 70 Y CB -0.436 38.064 38.460 0.067 0.000 0.979 70 Y HN 0.171 nan 8.280 nan 0.000 0.521 71 D N 0.233 120.705 120.400 0.121 0.000 2.183 71 D HA -0.149 4.493 4.640 0.003 0.000 0.203 71 D C 2.115 178.354 176.300 -0.102 0.000 0.969 71 D CA 1.173 55.186 54.000 0.022 0.000 0.842 71 D CB -0.295 40.586 40.800 0.134 0.000 0.957 71 D HN 0.420 nan 8.370 nan 0.000 0.484 72 L N 1.000 122.154 121.223 -0.115 0.000 2.046 72 L HA -0.124 4.218 4.340 0.003 0.000 0.208 72 L C 2.157 178.848 176.870 -0.299 0.000 1.077 72 L CA 1.361 56.075 54.840 -0.210 0.000 0.747 72 L CB -0.549 41.449 42.059 -0.102 0.000 0.896 72 L HN -0.034 nan 8.230 nan 0.000 0.432 73 L N -1.028 120.037 121.223 -0.263 0.000 2.093 73 L HA -0.176 4.166 4.340 0.003 0.000 0.208 73 L C 2.739 179.548 176.870 -0.102 0.000 1.085 73 L CA 1.130 55.908 54.840 -0.104 0.000 0.755 73 L CB -0.521 41.440 42.059 -0.163 0.000 0.904 73 L HN 0.218 nan 8.230 nan 0.000 0.435 74 R N 0.029 120.399 120.500 -0.216 0.000 2.096 74 R HA -0.143 4.198 4.340 0.003 0.000 0.235 74 R C 2.314 178.583 176.300 -0.051 0.000 1.127 74 R CA 1.243 57.262 56.100 -0.136 0.000 0.968 74 R CB -0.320 29.884 30.300 -0.161 0.000 0.861 74 R HN 0.301 nan 8.270 nan 0.000 0.440 75 L N -0.788 120.342 121.223 -0.155 0.000 2.017 75 L HA -0.175 4.167 4.340 0.003 0.000 0.208 75 L C 2.070 178.827 176.870 -0.189 0.000 1.073 75 L CA 1.479 56.206 54.840 -0.190 0.000 0.745 75 L CB -0.370 41.485 42.059 -0.340 0.000 0.894 75 L HN 0.175 nan 8.230 nan 0.000 0.432 76 F N -0.109 119.657 119.950 -0.308 0.000 2.186 76 F HA -0.204 4.325 4.527 0.003 0.000 0.299 76 F C 2.556 178.021 175.800 -0.559 0.000 1.090 76 F CA 0.761 58.341 58.000 -0.700 0.000 1.307 76 F CB -0.094 37.943 39.000 -1.605 0.000 1.019 76 F HN 0.038 nan 8.300 nan 0.000 0.489 77 E N -0.363 119.799 120.200 -0.063 0.000 2.085 77 E HA -0.273 4.079 4.350 0.003 0.000 0.194 77 E C 1.906 178.626 176.600 0.199 0.000 0.994 77 E CA 1.503 58.044 56.400 0.235 0.000 0.801 77 E CB -0.304 29.516 29.700 0.200 0.000 0.743 77 E HN 0.554 nan 8.360 nan 0.000 0.453 78 Y N -1.198 119.118 120.300 0.027 0.000 2.243 78 Y HA -0.043 4.509 4.550 0.003 0.000 0.293 78 Y C 2.093 178.012 175.900 0.032 0.000 1.124 78 Y CA 0.872 58.986 58.100 0.024 0.000 1.159 78 Y CB 0.203 38.660 38.460 -0.005 0.000 1.008 78 Y HN 0.130 nan 8.280 nan 0.000 0.527 79 G N -0.799 108.153 108.800 0.254 0.000 2.887 79 G HA2 0.351 4.313 3.960 0.003 0.000 0.211 79 G HA3 0.351 4.313 3.960 0.003 0.000 0.211 79 G C 0.112 175.124 174.900 0.187 0.000 1.152 79 G CA 0.436 45.633 45.100 0.162 0.000 0.769 79 G HN 0.627 nan 8.290 nan 0.000 0.541 80 G N -0.550 108.382 108.800 0.220 0.000 3.209 80 G HA2 -0.054 3.908 3.960 0.003 0.000 0.686 80 G HA3 -0.054 3.908 3.960 0.003 0.000 0.686 80 G C -0.436 174.601 174.900 0.229 0.000 1.065 80 G CA -1.005 44.229 45.100 0.222 0.000 0.812 80 G HN 0.210 nan 8.290 nan 0.000 0.573 81 F N 2.872 122.886 119.950 0.107 0.000 2.518 81 F HA 0.392 4.920 4.527 0.003 0.000 0.359 81 F C -1.058 174.625 175.800 -0.194 0.000 1.118 81 F CA -1.039 56.899 58.000 -0.104 0.000 1.287 81 F CB 0.611 39.555 39.000 -0.094 0.000 1.132 81 F HN 0.280 nan 8.300 nan 0.000 0.587 82 P HA 0.000 nan 4.420 nan 0.000 0.265 82 P C -2.148 174.905 177.300 -0.412 0.000 1.193 82 P CA -0.684 62.131 63.100 -0.476 0.000 0.765 82 P CB 0.119 31.233 31.700 -0.977 0.000 0.823 83 P HA 0.129 nan 4.420 nan 0.000 0.259 83 P C 0.893 178.066 177.300 -0.212 0.000 1.530 83 P CA 0.046 62.800 63.100 -0.576 0.000 1.022 83 P CB 0.190 31.427 31.700 -0.771 0.000 1.514 84 E N 0.442 120.586 120.200 -0.094 0.000 2.130 84 E HA -0.079 4.272 4.350 0.003 0.000 0.196 84 E C 0.013 176.596 176.600 -0.027 0.000 0.998 84 E CA 0.923 57.310 56.400 -0.022 0.000 0.806 84 E CB 0.139 29.866 29.700 0.045 0.000 0.738 84 E HN 0.106 nan 8.360 nan 0.000 0.459 85 S N -0.230 115.464 115.700 -0.010 0.000 2.599 85 S HA 0.384 4.856 4.470 0.003 0.000 0.287 85 S C -1.018 173.519 174.600 -0.106 0.000 1.105 85 S CA -1.050 57.085 58.200 -0.109 0.000 0.899 85 S CB 1.468 64.525 63.200 -0.239 0.000 1.100 85 S HN 0.160 nan 8.310 nan 0.000 0.482 86 N N 0.992 119.573 118.700 -0.198 0.000 2.498 86 N HA 0.427 5.169 4.740 0.003 0.000 0.287 86 N C -1.555 173.770 175.510 -0.308 0.000 1.097 86 N CA -0.007 52.992 53.050 -0.086 0.000 0.973 86 N CB 0.672 39.151 38.487 -0.014 0.000 1.153 86 N HN 0.495 nan 8.380 nan 0.000 0.472 87 Y N 0.471 120.773 120.300 0.004 0.000 2.425 87 Y HA 0.448 5.000 4.550 0.003 0.000 0.344 87 Y C -0.360 175.430 175.900 -0.183 0.000 0.969 87 Y CA -1.037 56.950 58.100 -0.187 0.000 1.052 87 Y CB 1.876 40.199 38.460 -0.230 0.000 1.215 87 Y HN 0.319 nan 8.280 nan 0.000 0.451 88 L N 4.351 125.504 121.223 -0.117 0.000 2.343 88 L HA 0.640 4.982 4.340 0.003 0.000 0.278 88 L C -1.910 174.836 176.870 -0.208 0.000 0.996 88 L CA -0.583 54.226 54.840 -0.052 0.000 0.831 88 L CB 0.267 42.294 42.059 -0.054 0.000 1.232 88 L HN 0.402 nan 8.230 nan 0.000 0.413 89 F N 4.900 124.837 119.950 -0.022 0.000 2.399 89 F HA 0.399 4.928 4.527 0.003 0.000 0.334 89 F C 0.960 176.795 175.800 0.057 0.000 1.097 89 F CA -0.477 57.547 58.000 0.040 0.000 1.076 89 F CB 1.478 40.562 39.000 0.141 0.000 1.162 89 F HN 0.382 nan 8.300 nan 0.000 0.495 90 L N 2.704 124.019 121.223 0.152 0.000 2.592 90 L HA 0.393 4.735 4.340 0.003 0.000 0.227 90 L C 0.882 177.738 176.870 -0.023 0.000 1.127 90 L CA 0.191 55.062 54.840 0.052 0.000 0.884 90 L CB -0.947 41.117 42.059 0.008 0.000 1.065 90 L HN 0.913 nan 8.230 nan 0.000 0.457 91 G N -0.565 108.080 108.800 -0.260 0.000 2.384 91 G HA2 -0.093 3.869 3.960 0.003 0.000 0.668 91 G HA3 -0.093 3.869 3.960 0.003 0.000 0.668 91 G C -0.968 173.172 174.900 -1.266 0.000 1.280 91 G CA -0.730 43.792 45.100 -0.964 0.000 0.992 91 G HN 0.095 nan 8.290 nan 0.000 0.512 92 D N -1.305 118.292 120.400 -1.339 0.000 2.828 92 D HA -0.151 4.491 4.640 0.003 0.000 0.241 92 D C 0.695 176.410 176.300 -0.975 0.000 1.142 92 D CA 1.658 55.032 54.000 -1.043 0.000 0.755 92 D CB -1.355 38.904 40.800 -0.902 0.000 1.014 92 D HN 0.683 nan 8.370 nan 0.000 0.420 93 Y N -1.459 118.568 120.300 -0.455 0.000 2.476 93 Y HA 0.119 4.671 4.550 0.003 0.000 0.283 93 Y C 1.794 177.518 175.900 -0.292 0.000 1.109 93 Y CA 0.174 58.069 58.100 -0.341 0.000 1.246 93 Y CB 0.323 38.613 38.460 -0.283 0.000 1.068 93 Y HN 0.229 nan 8.280 nan 0.000 0.552 94 V N -2.727 117.029 119.914 -0.262 0.000 3.193 94 V HA 0.582 4.704 4.120 0.003 0.000 0.320 94 V C -0.747 175.359 176.094 0.020 0.000 1.112 94 V CA -1.308 60.844 62.300 -0.246 0.000 1.026 94 V CB 1.574 32.893 31.823 -0.840 0.000 1.128 94 V HN 0.223 nan 8.190 nan 0.000 0.452 95 D N -0.436 120.065 120.400 0.168 0.000 10.746 95 D HA -0.089 4.553 4.640 0.003 0.000 0.347 95 D C 0.645 177.067 176.300 0.203 0.000 3.135 95 D CA 0.799 54.964 54.000 0.275 0.000 2.657 95 D CB -0.246 40.780 40.800 0.377 0.000 1.219 95 D HN 1.004 nan 8.370 nan 0.000 0.943 96 R N -1.557 119.042 120.500 0.165 0.000 2.198 96 R HA -0.167 4.175 4.340 0.003 0.000 0.155 96 R C 1.032 177.393 176.300 0.102 0.000 0.877 96 R CA 2.574 58.716 56.100 0.070 0.000 1.870 96 R CB -1.797 28.432 30.300 -0.118 0.000 0.812 96 R HN 0.741 nan 8.270 nan 0.000 0.662 97 G N -0.570 108.327 108.800 0.161 0.000 2.543 97 G HA2 0.444 4.405 3.960 0.003 0.000 0.290 97 G HA3 0.444 4.405 3.960 0.003 0.000 0.290 97 G C 0.328 175.318 174.900 0.151 0.000 1.310 97 G CA 0.040 45.239 45.100 0.164 0.000 1.025 97 G HN 0.199 nan 8.290 nan 0.000 0.502 98 K N -0.998 119.488 120.400 0.144 0.000 2.356 98 K HA 0.085 4.407 4.320 0.003 0.000 0.195 98 K C 0.627 177.310 176.600 0.138 0.000 1.037 98 K CA 0.583 56.945 56.287 0.125 0.000 1.014 98 K CB 0.612 33.173 32.500 0.102 0.000 0.815 98 K HN 0.369 nan 8.250 nan 0.000 0.507 99 Q N 0.428 120.327 119.800 0.165 0.000 2.928 99 Q HA 0.241 4.583 4.340 0.003 0.000 0.353 99 Q C -0.031 176.060 176.000 0.152 0.000 0.870 99 Q CA -0.215 55.678 55.803 0.150 0.000 0.963 99 Q CB 1.495 30.333 28.738 0.168 0.000 1.419 99 Q HN 0.024 nan 8.270 nan 0.000 0.396 100 S N 0.247 116.059 115.700 0.187 0.000 2.368 100 S HA -0.128 4.344 4.470 0.003 0.000 0.225 100 S C 1.678 176.377 174.600 0.166 0.000 1.030 100 S CA 1.135 59.448 58.200 0.188 0.000 0.999 100 S CB 0.090 63.486 63.200 0.327 0.000 0.844 100 S HN 0.495 nan 8.310 nan 0.000 0.459 101 L N 0.928 122.273 121.223 0.203 0.000 2.017 101 L HA -0.142 4.200 4.340 0.003 0.000 0.208 101 L C 2.526 179.418 176.870 0.037 0.000 1.073 101 L CA 1.268 56.207 54.840 0.165 0.000 0.745 101 L CB -0.530 41.640 42.059 0.185 0.000 0.894 101 L HN 0.212 nan 8.230 nan 0.000 0.432 102 E N -0.476 119.659 120.200 -0.108 0.000 2.085 102 E HA -0.183 4.169 4.350 0.003 0.000 0.194 102 E C 2.110 178.530 176.600 -0.299 0.000 0.994 102 E CA 1.858 58.001 56.400 -0.429 0.000 0.801 102 E CB -0.350 28.733 29.700 -1.029 0.000 0.743 102 E HN 0.371 nan 8.360 nan 0.000 0.453 103 T N 0.783 115.316 114.554 -0.035 0.000 2.674 103 T HA -0.159 4.193 4.350 0.003 0.000 0.265 103 T C 1.852 176.598 174.700 0.077 0.000 1.039 103 T CA 1.189 63.399 62.100 0.183 0.000 1.150 103 T CB -0.319 68.659 68.868 0.185 0.000 0.864 103 T HN 0.057 nan 8.240 nan 0.000 0.427 104 I N 0.797 121.396 120.570 0.048 0.000 2.315 104 I HA -0.093 4.079 4.170 0.003 0.000 0.248 104 I C 2.398 178.578 176.117 0.104 0.000 1.117 104 I CA 0.656 61.991 61.300 0.059 0.000 1.404 104 I CB -0.642 37.417 38.000 0.099 0.000 1.071 104 I HN 0.301 nan 8.210 nan 0.000 0.419 105 C N -0.215 119.149 119.300 0.106 0.000 2.429 105 C HA -0.114 4.348 4.460 0.003 0.000 0.277 105 C C 2.677 177.650 174.990 -0.028 0.000 1.262 105 C CA 0.850 59.905 59.018 0.062 0.000 1.733 105 C CB -1.274 26.486 27.740 0.035 0.000 2.010 105 C HN 0.608 nan 8.230 nan 0.000 0.483 106 L N 0.498 121.712 121.223 -0.015 0.000 2.046 106 L HA -0.061 4.281 4.340 0.003 0.000 0.208 106 L C 2.240 179.049 176.870 -0.102 0.000 1.077 106 L CA 1.814 56.612 54.840 -0.070 0.000 0.747 106 L CB -0.653 41.513 42.059 0.178 0.000 0.896 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 L N -1.546 119.689 121.223 0.019 0.000 2.072 107 L HA -0.193 4.149 4.340 0.003 0.000 0.205 107 L C 2.462 179.380 176.870 0.080 0.000 1.079 107 L CA 1.028 55.915 54.840 0.079 0.000 0.752 107 L CB -0.527 41.443 42.059 -0.148 0.000 0.906 107 L HN 0.260 nan 8.230 nan 0.000 0.436 108 L N -0.432 120.814 121.223 0.038 0.000 2.093 108 L HA -0.170 4.172 4.340 0.003 0.000 0.208 108 L C 2.897 179.722 176.870 -0.076 0.000 1.085 108 L CA 1.023 55.889 54.840 0.044 0.000 0.755 108 L CB -0.741 41.362 42.059 0.074 0.000 0.904 108 L HN 0.249 nan 8.230 nan 0.000 0.435 109 A N -0.435 122.292 122.820 -0.154 0.000 1.877 109 A HA -0.254 4.068 4.320 0.003 0.000 0.216 109 A C 2.087 179.495 177.584 -0.292 0.000 1.186 109 A CA 1.490 53.377 52.037 -0.250 0.000 0.620 109 A CB -0.995 17.810 19.000 -0.325 0.000 0.822 109 A HN 0.407 nan 8.150 nan 0.000 0.443 110 Y N -0.552 119.517 120.300 -0.385 0.000 2.274 110 Y HA -0.218 4.334 4.550 0.003 0.000 0.290 110 Y C 2.530 178.127 175.900 -0.505 0.000 1.145 110 Y CA 1.346 59.072 58.100 -0.624 0.000 1.203 110 Y CB 0.041 37.700 38.460 -1.334 0.000 0.984 110 Y HN 0.325 nan 8.280 nan 0.000 0.533 111 K N 1.185 121.520 120.400 -0.108 0.000 2.025 111 K HA -0.141 4.181 4.320 0.003 0.000 0.207 111 K C 1.535 178.096 176.600 -0.066 0.000 1.049 111 K CA 1.558 57.901 56.287 0.093 0.000 0.933 111 K CB -0.581 32.027 32.500 0.180 0.000 0.714 111 K HN 0.291 nan 8.250 nan 0.000 0.438 112 I N 0.417 120.901 120.570 -0.143 0.000 2.286 112 I HA -0.241 3.931 4.170 0.003 0.000 0.248 112 I C 2.363 178.355 176.117 -0.209 0.000 1.115 112 I CA 1.343 62.536 61.300 -0.179 0.000 1.392 112 I CB -0.184 37.704 38.000 -0.188 0.000 1.065 112 I HN 0.173 nan 8.210 nan 0.000 0.418 113 K N 0.494 120.721 120.400 -0.290 0.000 2.116 113 K HA -0.063 4.258 4.320 0.003 0.000 0.203 113 K C 0.054 176.269 176.600 -0.641 0.000 1.052 113 K CA 1.038 57.015 56.287 -0.516 0.000 0.952 113 K CB 0.180 32.258 32.500 -0.703 0.000 0.729 113 K HN 0.270 nan 8.250 nan 0.000 0.446 114 Y N 0.399 120.671 120.300 -0.048 0.000 2.562 114 Y HA 0.283 4.835 4.550 0.003 0.000 0.363 114 Y C -2.043 173.826 175.900 -0.052 0.000 0.991 114 Y CA -2.162 55.921 58.100 -0.028 0.000 1.121 114 Y CB 1.297 39.752 38.460 -0.008 0.000 1.159 114 Y HN 0.107 nan 8.280 nan 0.000 0.651 115 P HA -0.157 nan 4.420 nan 0.000 0.225 115 P C 0.240 177.476 177.300 -0.106 0.000 1.148 115 P CA 1.483 64.554 63.100 -0.048 0.000 0.779 115 P CB 0.508 32.190 31.700 -0.030 0.000 0.780 116 E N -1.022 119.175 120.200 -0.005 0.000 2.603 116 E HA 0.149 4.501 4.350 0.003 0.000 0.211 116 E C 0.155 176.872 176.600 0.195 0.000 0.995 116 E CA -0.006 56.479 56.400 0.141 0.000 0.990 116 E CB 0.072 29.889 29.700 0.194 0.000 1.036 116 E HN 0.355 nan 8.360 nan 0.000 0.475 117 N N -0.065 118.643 118.700 0.013 0.000 2.118 117 N HA 0.135 4.877 4.740 0.003 0.000 0.226 117 N C -1.028 174.566 175.510 0.139 0.000 1.305 117 N CA -0.114 53.028 53.050 0.152 0.000 0.890 117 N CB 0.916 39.471 38.487 0.114 0.000 1.118 117 N HN -0.047 nan 8.380 nan 0.000 0.511 118 F N 0.823 120.542 119.950 -0.385 0.000 2.539 118 F HA 0.570 5.098 4.527 0.003 0.000 0.318 118 F C -1.699 173.757 175.800 -0.573 0.000 1.135 118 F CA -0.985 56.910 58.000 -0.175 0.000 0.915 118 F CB 0.967 39.990 39.000 0.039 0.000 1.176 118 F HN -0.253 nan 8.300 nan 0.000 0.440 119 F N 5.998 125.903 119.950 -0.074 0.000 2.569 119 F HA 0.661 5.190 4.527 0.003 0.000 0.312 119 F C -1.220 174.612 175.800 0.055 0.000 1.109 119 F CA -0.872 57.169 58.000 0.068 0.000 0.919 119 F CB 2.088 41.121 39.000 0.055 0.000 1.211 119 F HN 0.147 nan 8.300 nan 0.000 0.446 120 L N 4.423 125.843 121.223 0.328 0.000 2.376 120 L HA 0.575 4.917 4.340 0.003 0.000 0.275 120 L C -0.723 176.257 176.870 0.182 0.000 0.987 120 L CA -0.539 54.454 54.840 0.255 0.000 0.828 120 L CB 1.747 43.888 42.059 0.136 0.000 1.249 120 L HN 0.517 nan 8.230 nan 0.000 0.409 121 L N 2.154 123.490 121.223 0.188 0.000 2.448 121 L HA 0.559 4.901 4.340 0.003 0.000 0.258 121 L C 0.283 177.142 176.870 -0.019 0.000 1.104 121 L CA -0.766 54.098 54.840 0.039 0.000 0.800 121 L CB 1.251 43.305 42.059 -0.009 0.000 1.241 121 L HN 0.593 nan 8.230 nan 0.000 0.472 122 R N -0.199 120.227 120.500 -0.123 0.000 2.312 122 R HA 0.495 4.837 4.340 0.003 0.000 0.311 122 R C -0.283 175.783 176.300 -0.391 0.000 1.004 122 R CA -0.248 55.721 56.100 -0.219 0.000 0.902 122 R CB 1.311 31.520 30.300 -0.153 0.000 1.073 122 R HN 0.781 nan 8.270 nan 0.000 0.457 123 G N 1.457 109.858 108.800 -0.665 0.000 2.552 123 G HA2 0.035 3.996 3.960 0.003 0.000 0.318 123 G HA3 0.035 3.996 3.960 0.003 0.000 0.318 123 G C 0.474 174.931 174.900 -0.740 0.000 1.240 123 G CA -0.714 43.703 45.100 -1.139 0.000 1.002 123 G HN 0.821 nan 8.290 nan 0.000 0.493 124 N N -1.102 117.143 118.700 -0.758 0.000 2.459 124 N HA -0.126 4.616 4.740 0.003 0.000 0.181 124 N C 1.054 176.320 175.510 -0.407 0.000 1.046 124 N CA 0.983 53.674 53.050 -0.599 0.000 0.904 124 N CB -0.284 37.455 38.487 -1.247 0.000 0.964 124 N HN 0.650 nan 8.380 nan 0.000 0.444 125 H N -0.032 118.796 119.070 -0.403 0.000 2.548 125 H HA 0.136 4.694 4.556 0.004 0.000 0.268 125 H C 0.026 175.156 175.328 -0.331 0.000 0.975 125 H CA 0.271 56.172 56.048 -0.244 0.000 1.195 125 H CB 0.477 30.146 29.762 -0.155 0.000 1.397 125 H HN 0.276 nan 8.280 nan 0.000 0.572 126 E N 1.119 121.073 120.200 -0.410 0.000 2.346 126 E HA 0.118 4.470 4.350 0.003 0.000 0.317 126 E C -0.872 175.618 176.600 -0.184 0.000 1.404 126 E CA -0.106 55.944 56.400 -0.582 0.000 1.534 126 E CB -0.170 29.118 29.700 -0.687 0.000 1.309 126 E HN 0.219 nan 8.360 nan 0.000 0.499 127 C N -0.255 119.032 119.300 -0.020 0.000 2.989 127 C HA 0.594 5.056 4.460 0.003 0.000 0.397 127 C C 1.526 176.640 174.990 0.208 0.000 1.022 127 C CA -0.159 58.920 59.018 0.101 0.000 1.232 127 C CB 0.526 28.311 27.740 0.075 0.000 1.638 127 C HN 0.526 nan 8.230 nan 0.000 0.534 128 A N 3.277 126.236 122.820 0.232 0.000 1.940 128 A HA -0.057 4.265 4.320 0.003 0.000 0.219 128 A C 2.108 179.918 177.584 0.377 0.000 1.176 128 A CA 2.497 54.751 52.037 0.362 0.000 0.631 128 A CB -0.596 18.544 19.000 0.233 0.000 0.814 128 A HN 1.189 nan 8.150 nan 0.000 0.446 129 S N -0.541 115.308 115.700 0.249 0.000 2.469 129 S HA -0.049 4.423 4.470 0.003 0.000 0.238 129 S C 1.475 176.212 174.600 0.229 0.000 0.998 129 S CA 1.184 59.509 58.200 0.208 0.000 0.957 129 S CB -0.210 63.084 63.200 0.156 0.000 0.764 129 S HN 0.529 nan 8.310 nan 0.000 0.514 130 I N 0.768 121.482 120.570 0.240 0.000 3.194 130 I HA 0.119 4.291 4.170 0.003 0.000 0.271 130 I C 1.763 178.107 176.117 0.379 0.000 1.150 130 I CA 0.350 61.794 61.300 0.239 0.000 1.440 130 I CB -1.596 36.355 38.000 -0.081 0.000 1.276 130 I HN 0.120 nan 8.210 nan 0.000 0.457 131 N N 1.806 120.751 118.700 0.410 0.000 2.096 131 N HA -0.234 4.508 4.740 0.003 0.000 0.195 131 N C 1.875 177.698 175.510 0.521 0.000 1.017 131 N CA 1.274 54.691 53.050 0.612 0.000 0.870 131 N CB -0.361 38.676 38.487 0.916 0.000 1.024 131 N HN 0.256 nan 8.380 nan 0.000 0.434 132 R N -0.026 120.686 120.500 0.353 0.000 2.127 132 R HA -0.049 4.293 4.340 0.003 0.000 0.238 132 R C 1.178 177.405 176.300 -0.122 0.000 1.134 132 R CA 0.829 56.861 56.100 -0.114 0.000 0.975 132 R CB 0.020 30.197 30.300 -0.205 0.000 0.865 132 R HN 0.235 nan 8.270 nan 0.000 0.447 133 I N -1.813 118.776 120.570 0.032 0.000 4.032 133 I HA -0.035 4.137 4.170 0.003 0.000 0.313 133 I C 0.603 176.573 176.117 -0.245 0.000 1.272 133 I CA 0.498 61.712 61.300 -0.143 0.000 1.307 133 I CB -0.260 37.633 38.000 -0.178 0.000 1.155 133 I HN -0.012 nan 8.210 nan 0.000 0.431 134 Y N 0.694 121.098 120.300 0.173 0.000 2.658 134 Y HA 0.502 5.054 4.550 0.003 0.000 0.276 134 Y C 1.610 177.638 175.900 0.214 0.000 1.167 134 Y CA 0.461 58.682 58.100 0.201 0.000 1.230 134 Y CB 0.480 39.110 38.460 0.283 0.000 1.144 134 Y HN 0.242 nan 8.280 nan 0.000 0.529 135 G N -0.842 108.120 108.800 0.270 0.000 2.796 135 G HA2 -0.316 3.645 3.960 0.003 0.000 0.198 135 G HA3 -0.316 3.645 3.960 0.003 0.000 0.198 135 G C 0.956 176.044 174.900 0.313 0.000 1.062 135 G CA 0.138 45.388 45.100 0.250 0.000 0.752 135 G HN 0.217 nan 8.290 nan 0.000 0.487 136 F N 1.310 121.399 119.950 0.231 0.000 2.075 136 F HA 0.099 4.628 4.527 0.002 0.000 0.297 136 F C 2.300 178.237 175.800 0.228 0.000 1.113 136 F CA 1.922 60.073 58.000 0.251 0.000 1.218 136 F CB -0.800 38.416 39.000 0.359 0.000 0.984 136 F HN 0.319 nan 8.300 nan 0.000 0.472 137 Y N 1.352 121.612 120.300 -0.067 0.000 2.081 137 Y HA -0.297 4.257 4.550 0.008 0.000 0.280 137 Y C 2.377 178.092 175.900 -0.308 0.000 1.163 137 Y CA 2.337 60.092 58.100 -0.575 0.000 1.135 137 Y CB -0.784 37.119 38.460 -0.928 0.000 0.970 137 Y HN 0.102 nan 8.280 nan 0.000 0.498 138 D N 0.144 120.524 120.400 -0.033 0.000 2.149 138 D HA -0.218 4.424 4.640 0.003 0.000 0.198 138 D C 1.993 178.225 176.300 -0.113 0.000 0.990 138 D CA 1.680 55.631 54.000 -0.082 0.000 0.839 138 D CB -0.312 40.509 40.800 0.035 0.000 0.948 138 D HN 0.619 nan 8.370 nan 0.000 0.460 139 E N 0.093 120.265 120.200 -0.046 0.000 2.031 139 E HA -0.164 4.188 4.350 0.003 0.000 0.193 139 E C 2.284 178.840 176.600 -0.075 0.000 0.994 139 E CA 0.980 57.370 56.400 -0.016 0.000 0.800 139 E CB 0.048 29.801 29.700 0.088 0.000 0.752 139 E HN 0.181 nan 8.360 nan 0.000 0.447 140 C N 0.991 120.172 119.300 -0.199 0.000 2.398 140 C HA -0.142 4.319 4.460 0.003 0.000 0.276 140 C C 2.623 177.545 174.990 -0.113 0.000 1.222 140 C CA 0.867 59.798 59.018 -0.145 0.000 1.746 140 C CB -0.738 26.864 27.740 -0.230 0.000 2.039 140 C HN 0.416 nan 8.230 nan 0.000 0.470 141 K N 0.173 120.389 120.400 -0.306 0.000 2.283 141 K HA -0.077 4.245 4.320 0.003 0.000 0.202 141 K C 2.230 178.736 176.600 -0.155 0.000 1.048 141 K CA 0.973 57.088 56.287 -0.286 0.000 0.948 141 K CB -0.192 32.009 32.500 -0.497 0.000 0.742 141 K HN 0.467 nan 8.250 nan 0.000 0.458 142 R N -0.205 120.222 120.500 -0.121 0.000 2.112 142 R HA 0.069 4.411 4.340 0.003 0.000 0.216 142 R C 1.952 178.192 176.300 -0.100 0.000 1.080 142 R CA 0.807 56.854 56.100 -0.089 0.000 0.996 142 R CB 0.271 30.534 30.300 -0.062 0.000 0.902 142 R HN 0.035 nan 8.270 nan 0.000 0.449 143 R N -2.070 118.375 120.500 -0.092 0.000 2.282 143 R HA 0.137 4.478 4.340 0.003 0.000 0.195 143 R C 0.312 176.288 176.300 -0.539 0.000 0.909 143 R CA 0.561 56.519 56.100 -0.236 0.000 1.039 143 R CB 0.586 30.817 30.300 -0.115 0.000 1.015 143 R HN 0.172 nan 8.270 nan 0.000 0.513 144 Y N -0.594 119.677 120.300 -0.048 0.000 2.457 144 Y HA 0.220 4.771 4.550 0.002 0.000 0.092 144 Y C -0.461 175.409 175.900 -0.050 0.000 0.946 144 Y CA -0.775 57.305 58.100 -0.034 0.000 1.804 144 Y CB 0.377 38.831 38.460 -0.010 0.000 1.119 144 Y HN -0.037 nan 8.280 nan 0.000 0.206 145 N N -1.387 117.402 118.700 0.148 0.000 3.046 145 N HA 0.247 4.989 4.740 0.003 0.000 0.243 145 N C -0.576 174.941 175.510 0.011 0.000 1.452 145 N CA -0.590 52.481 53.050 0.035 0.000 0.882 145 N CB 0.557 39.074 38.487 0.050 0.000 1.425 145 N HN 0.213 nan 8.380 nan 0.000 0.517 146 I N -0.279 120.276 120.570 -0.024 0.000 2.194 146 I HA -0.260 3.912 4.170 0.003 0.000 0.246 146 I C 2.300 178.539 176.117 0.204 0.000 1.093 146 I CA 1.363 62.686 61.300 0.038 0.000 1.355 146 I CB -0.233 37.821 38.000 0.089 0.000 1.046 146 I HN 0.673 nan 8.210 nan 0.000 0.413 147 K N 0.690 121.171 120.400 0.135 0.000 2.113 147 K HA -0.233 4.089 4.320 0.003 0.000 0.208 147 K C 2.005 178.665 176.600 0.099 0.000 1.047 147 K CA 1.456 57.812 56.287 0.116 0.000 0.928 147 K CB -0.249 32.288 32.500 0.063 0.000 0.716 147 K HN 0.120 nan 8.250 nan 0.000 0.446 148 L N -0.363 120.917 121.223 0.095 0.000 2.056 148 L HA -0.085 4.257 4.340 0.003 0.000 0.207 148 L C 1.882 178.868 176.870 0.193 0.000 1.078 148 L CA 1.639 56.513 54.840 0.056 0.000 0.749 148 L CB -0.587 41.488 42.059 0.026 0.000 0.901 148 L HN 0.428 nan 8.230 nan 0.000 0.433 149 W N 0.682 122.016 121.300 0.056 0.000 2.342 149 W HA -0.239 4.421 4.660 0.001 0.000 0.297 149 W C 2.413 179.053 176.519 0.201 0.000 1.213 149 W CA 2.014 59.429 57.345 0.117 0.000 1.251 149 W CB -0.058 29.428 29.460 0.043 0.000 1.136 149 W HN 0.013 nan 8.180 nan 0.000 0.526 150 K N -0.709 119.767 120.400 0.127 0.000 2.097 150 K HA -0.151 4.171 4.320 0.003 0.000 0.206 150 K C 1.982 178.491 176.600 -0.151 0.000 1.049 150 K CA 2.036 58.267 56.287 -0.093 0.000 0.933 150 K CB -0.452 32.094 32.500 0.076 0.000 0.717 150 K HN 0.089 nan 8.250 nan 0.000 0.442 151 T N 0.527 115.010 114.554 -0.117 0.000 2.737 151 T HA -0.088 4.264 4.350 0.003 0.000 0.265 151 T C 1.519 176.042 174.700 -0.295 0.000 1.038 151 T CA 1.163 63.138 62.100 -0.207 0.000 1.144 151 T CB -0.325 68.387 68.868 -0.260 0.000 0.866 151 T HN 0.120 nan 8.240 nan 0.000 0.434 152 F N 1.708 121.499 119.950 -0.266 0.000 2.126 152 F HA -0.181 4.347 4.527 0.002 0.000 0.299 152 F C 2.867 178.299 175.800 -0.614 0.000 1.096 152 F CA 1.132 58.848 58.000 -0.474 0.000 1.255 152 F CB -0.860 38.041 39.000 -0.166 0.000 0.997 152 F HN 0.109 nan 8.300 nan 0.000 0.479 153 T N -0.945 113.482 114.554 -0.213 0.000 2.699 153 T HA -0.246 4.106 4.350 0.003 0.000 0.268 153 T C 1.672 176.326 174.700 -0.076 0.000 1.036 153 T CA 1.701 63.709 62.100 -0.153 0.000 1.147 153 T CB -0.364 68.265 68.868 -0.398 0.000 0.862 153 T HN 0.253 nan 8.240 nan 0.000 0.446 154 D N -0.048 120.280 120.400 -0.120 0.000 2.144 154 D HA -0.075 4.567 4.640 0.003 0.000 0.200 154 D C 2.360 178.641 176.300 -0.032 0.000 0.978 154 D CA 0.622 54.584 54.000 -0.063 0.000 0.833 154 D CB -0.200 40.555 40.800 -0.076 0.000 0.961 154 D HN 0.356 nan 8.370 nan 0.000 0.470 155 C N 0.144 119.381 119.300 -0.105 0.000 2.462 155 C HA -0.172 4.290 4.460 0.003 0.000 0.278 155 C C 2.649 177.710 174.990 0.119 0.000 1.253 155 C CA 0.359 59.365 59.018 -0.019 0.000 1.713 155 C CB -1.618 26.035 27.740 -0.145 0.000 2.049 155 C HN 0.191 nan 8.230 nan 0.000 0.477 156 F N 1.982 122.009 119.950 0.128 0.000 2.161 156 F HA -0.082 4.445 4.527 0.001 0.000 0.300 156 F C 2.249 178.052 175.800 0.005 0.000 1.089 156 F CA 1.518 59.550 58.000 0.054 0.000 1.282 156 F CB -1.421 37.614 39.000 0.058 0.000 1.010 156 F HN 0.312 nan 8.300 nan 0.000 0.485 157 N N -0.863 117.953 118.700 0.194 0.000 2.513 157 N HA -0.140 4.602 4.740 0.003 0.000 0.187 157 N C 1.339 176.901 175.510 0.087 0.000 1.056 157 N CA 0.966 54.083 53.050 0.112 0.000 0.907 157 N CB -0.436 38.097 38.487 0.077 0.000 0.954 157 N HN 0.263 nan 8.380 nan 0.000 0.445 158 C N -0.166 119.196 119.300 0.103 0.000 3.183 158 C HA 0.355 4.817 4.460 0.003 0.000 0.285 158 C C 1.005 176.003 174.990 0.012 0.000 1.313 158 C CA -0.918 58.166 59.018 0.109 0.000 1.711 158 C CB -0.707 27.159 27.740 0.210 0.000 2.135 158 C HN 0.237 nan 8.230 nan 0.000 0.651 159 L N 3.522 124.658 121.223 -0.146 0.000 2.483 159 L HA 0.182 4.523 4.340 0.003 0.000 0.276 159 L C -1.690 175.079 176.870 -0.169 0.000 1.213 159 L CA -0.815 53.784 54.840 -0.400 0.000 0.843 159 L CB 0.262 42.133 42.059 -0.312 0.000 1.107 159 L HN 0.023 nan 8.230 nan 0.000 0.487 160 P HA 0.076 nan 4.420 nan 0.000 0.272 160 P C 0.249 177.521 177.300 -0.048 0.000 1.240 160 P CA -0.022 63.060 63.100 -0.029 0.000 0.791 160 P CB 1.181 32.900 31.700 0.032 0.000 0.978 161 I N -0.502 120.049 120.570 -0.032 0.000 4.032 161 I HA 0.269 4.441 4.170 0.003 0.000 0.313 161 I C 0.912 176.981 176.117 -0.080 0.000 1.272 161 I CA 0.606 61.880 61.300 -0.043 0.000 1.307 161 I CB 0.362 38.357 38.000 -0.008 0.000 1.155 161 I HN 0.405 nan 8.210 nan 0.000 0.431 162 A N 0.315 123.073 122.820 -0.103 0.000 2.602 162 A HA 0.919 5.241 4.320 0.003 0.000 0.290 162 A C -1.629 175.825 177.584 -0.216 0.000 1.114 162 A CA -0.175 51.718 52.037 -0.239 0.000 0.683 162 A CB 1.117 19.938 19.000 -0.299 0.000 1.281 162 A HN 0.027 nan 8.150 nan 0.000 0.416 163 A N 0.195 122.821 122.820 -0.322 0.000 2.486 163 A HA 0.758 5.080 4.320 0.003 0.000 0.300 163 A C -1.244 176.219 177.584 -0.202 0.000 1.048 163 A CA -0.329 51.574 52.037 -0.224 0.000 0.696 163 A CB 0.871 19.741 19.000 -0.217 0.000 1.278 163 A HN 0.857 nan 8.150 nan 0.000 0.405 164 I N 1.956 122.474 120.570 -0.086 0.000 2.362 164 I HA 0.381 4.553 4.170 0.003 0.000 0.289 164 I C -0.666 175.423 176.117 -0.047 0.000 0.994 164 I CA -0.938 60.359 61.300 -0.005 0.000 1.158 164 I CB 1.926 39.977 38.000 0.084 0.000 1.315 164 I HN 0.297 nan 8.210 nan 0.000 0.451 165 V N 5.703 125.594 119.914 -0.039 0.000 2.364 165 V HA 0.136 4.258 4.120 0.003 0.000 0.272 165 V C 0.222 176.299 176.094 -0.029 0.000 1.036 165 V CA -0.318 61.947 62.300 -0.057 0.000 0.880 165 V CB 0.801 32.581 31.823 -0.072 0.000 0.991 165 V HN 0.815 nan 8.190 nan 0.000 0.460 166 D N 4.117 124.498 120.400 -0.033 0.000 2.702 166 D HA -0.229 4.413 4.640 0.003 0.000 0.233 166 D C 0.993 177.291 176.300 -0.004 0.000 1.164 166 D CA 1.401 55.389 54.000 -0.020 0.000 0.638 166 D CB -0.558 40.228 40.800 -0.023 0.000 1.041 166 D HN 1.005 nan 8.370 nan 0.000 0.422 167 E N -2.367 117.837 120.200 0.006 0.000 3.673 167 E HA -0.312 4.040 4.350 0.003 0.000 0.309 167 E C 1.183 177.803 176.600 0.033 0.000 0.819 167 E CA 1.462 57.874 56.400 0.020 0.000 1.111 167 E CB -0.082 29.623 29.700 0.008 0.000 1.561 167 E HN 0.292 nan 8.360 nan 0.000 0.450 168 K N -0.933 119.490 120.400 0.038 0.000 2.474 168 K HA 0.309 4.631 4.320 0.003 0.000 0.202 168 K C 0.476 177.127 176.600 0.084 0.000 1.248 168 K CA 0.365 56.682 56.287 0.050 0.000 0.946 168 K CB 0.958 33.475 32.500 0.028 0.000 1.102 168 K HN 0.120 nan 8.250 nan 0.000 0.541 169 I N 1.741 122.359 120.570 0.080 0.000 2.355 169 I HA 0.238 4.410 4.170 0.003 0.000 0.288 169 I C -0.736 175.469 176.117 0.147 0.000 0.999 169 I CA -1.011 60.351 61.300 0.103 0.000 1.163 169 I CB 1.080 39.102 38.000 0.037 0.000 1.316 169 I HN -0.168 nan 8.210 nan 0.000 0.454 170 F N 7.101 127.090 119.950 0.064 0.000 2.411 170 F HA 0.502 5.031 4.527 0.003 0.000 0.350 170 F C -0.290 175.531 175.800 0.035 0.000 1.114 170 F CA -0.486 57.552 58.000 0.065 0.000 1.135 170 F CB 0.596 39.684 39.000 0.148 0.000 1.120 170 F HN 0.395 nan 8.300 nan 0.000 0.495 171 C N 5.799 124.747 119.300 -0.586 0.000 2.396 171 C HA 0.752 5.214 4.460 0.003 0.000 0.321 171 C C -0.397 174.219 174.990 -0.624 0.000 1.233 171 C CA -1.111 57.643 59.018 -0.440 0.000 1.440 171 C CB -0.497 27.094 27.740 -0.248 0.000 2.110 171 C HN 1.086 nan 8.230 nan 0.000 0.473 172 C N 1.040 120.106 119.300 -0.389 0.000 3.332 172 C HA 0.604 5.066 4.460 0.003 0.000 0.329 172 C C 1.285 176.215 174.990 -0.101 0.000 1.434 172 C CA -0.497 58.374 59.018 -0.245 0.000 1.314 172 C CB 0.626 28.237 27.740 -0.215 0.000 1.664 172 C HN 0.988 nan 8.230 nan 0.000 0.457 173 H N 0.558 119.526 119.070 -0.171 0.000 2.326 173 H HA 0.155 4.712 4.556 0.003 0.000 0.301 173 H C 1.775 177.009 175.328 -0.158 0.000 1.081 173 H CA 3.137 59.072 56.048 -0.189 0.000 1.334 173 H CB -0.233 29.362 29.762 -0.279 0.000 1.385 173 H HN 0.889 nan 8.280 nan 0.000 0.504 174 G N -1.822 106.857 108.800 -0.202 0.000 2.724 174 G HA2 0.455 4.417 3.960 0.003 0.000 0.217 174 G HA3 0.455 4.417 3.960 0.003 0.000 0.217 174 G C 0.450 175.389 174.900 0.065 0.000 1.251 174 G CA 0.437 45.410 45.100 -0.213 0.000 0.867 174 G HN 0.816 nan 8.290 nan 0.000 0.590 175 G N -1.274 107.604 108.800 0.130 0.000 2.360 175 G HA2 0.348 4.309 3.960 0.003 0.000 0.276 175 G HA3 0.348 4.309 3.960 0.003 0.000 0.276 175 G C -1.082 173.821 174.900 0.005 0.000 1.256 175 G CA -0.722 44.481 45.100 0.172 0.000 0.890 175 G HN 0.372 nan 8.290 nan 0.000 0.486 176 L N 0.344 121.337 121.223 -0.385 0.000 2.475 176 L HA 0.637 4.978 4.340 0.003 0.000 0.253 176 L C 0.800 177.706 176.870 0.061 0.000 1.198 176 L CA -0.384 54.245 54.840 -0.352 0.000 0.814 176 L CB 1.318 42.947 42.059 -0.717 0.000 1.134 176 L HN 0.543 nan 8.230 nan 0.000 0.478 177 S N -0.775 114.919 115.700 -0.010 0.000 2.526 177 S HA 0.471 4.943 4.470 0.003 0.000 0.293 177 S C -2.087 172.195 174.600 -0.530 0.000 1.092 177 S CA -1.492 56.603 58.200 -0.175 0.000 0.980 177 S CB 1.797 64.953 63.200 -0.075 0.000 1.048 177 S HN 0.283 nan 8.310 nan 0.000 0.483 178 P HA 0.020 nan 4.420 nan 0.000 0.222 178 P C 0.077 177.105 177.300 -0.452 0.000 1.147 178 P CA 0.939 63.336 63.100 -1.172 0.000 0.790 178 P CB 0.076 30.925 31.700 -1.420 0.000 0.780 179 D N -1.337 118.888 120.400 -0.291 0.000 2.328 179 D HA 0.063 4.705 4.640 0.003 0.000 0.221 179 D C 0.226 176.497 176.300 -0.049 0.000 1.072 179 D CA 0.074 53.996 54.000 -0.130 0.000 0.850 179 D CB -0.123 40.627 40.800 -0.083 0.000 0.922 179 D HN 0.113 nan 8.370 nan 0.000 0.516 180 L N 1.860 123.065 121.223 -0.029 0.000 2.288 180 L HA 0.156 4.498 4.340 0.003 0.000 0.283 180 L C 0.868 177.828 176.870 0.149 0.000 1.072 180 L CA 0.194 55.065 54.840 0.052 0.000 0.862 180 L CB 0.752 42.829 42.059 0.031 0.000 1.245 180 L HN -0.235 nan 8.230 nan 0.000 0.432 181 Q N 1.515 121.385 119.800 0.115 0.000 2.423 181 Q HA 0.286 4.627 4.340 0.003 0.000 0.231 181 Q C 0.286 176.405 176.000 0.199 0.000 0.894 181 Q CA 0.308 56.201 55.803 0.150 0.000 0.938 181 Q CB 0.628 29.411 28.738 0.075 0.000 1.079 181 Q HN 0.591 nan 8.270 nan 0.000 0.552 182 S N -0.185 115.586 115.700 0.118 0.000 2.541 182 S HA 0.377 4.849 4.470 0.003 0.000 0.280 182 S C 0.680 175.290 174.600 0.016 0.000 1.112 182 S CA -0.485 57.772 58.200 0.095 0.000 0.925 182 S CB 0.842 64.080 63.200 0.064 0.000 1.067 182 S HN -0.073 nan 8.310 nan 0.000 0.479 183 M N 2.373 121.953 119.600 -0.034 0.000 2.279 183 M HA -0.023 4.459 4.480 0.003 0.000 0.264 183 M C 1.714 178.031 176.300 0.030 0.000 1.062 183 M CA 1.265 56.554 55.300 -0.019 0.000 1.099 183 M CB -1.492 31.093 32.600 -0.023 0.000 1.394 183 M HN 0.820 nan 8.290 nan 0.000 0.426 184 E N 0.695 120.912 120.200 0.028 0.000 2.153 184 E HA -0.181 4.171 4.350 0.003 0.000 0.194 184 E C 1.906 178.527 176.600 0.035 0.000 0.988 184 E CA 1.341 57.760 56.400 0.031 0.000 0.811 184 E CB -0.105 29.611 29.700 0.027 0.000 0.746 184 E HN 0.554 nan 8.360 nan 0.000 0.466 185 Q N -0.455 119.367 119.800 0.036 0.000 2.181 185 Q HA -0.144 4.198 4.340 0.003 0.000 0.205 185 Q C 2.172 178.199 176.000 0.046 0.000 0.980 185 Q CA 1.480 57.305 55.803 0.037 0.000 0.862 185 Q CB -0.122 28.637 28.738 0.036 0.000 0.905 185 Q HN 0.411 nan 8.270 nan 0.000 0.429 186 I N 0.076 120.681 120.570 0.058 0.000 2.193 186 I HA -0.251 3.921 4.170 0.003 0.000 0.240 186 I C 2.257 178.407 176.117 0.056 0.000 1.084 186 I CA 1.005 62.347 61.300 0.070 0.000 1.365 186 I CB -0.231 37.834 38.000 0.107 0.000 1.064 186 I HN 0.094 nan 8.210 nan 0.000 0.410 187 R N 0.463 120.994 120.500 0.052 0.000 2.170 187 R HA -0.145 4.197 4.340 0.003 0.000 0.242 187 R C 2.161 178.485 176.300 0.040 0.000 1.145 187 R CA 0.999 57.126 56.100 0.044 0.000 0.984 187 R CB -0.217 30.107 30.300 0.039 0.000 0.869 187 R HN 0.289 nan 8.270 nan 0.000 0.455 188 R N 0.480 121.002 120.500 0.037 0.000 2.276 188 R HA 0.094 4.436 4.340 0.003 0.000 0.203 188 R C 0.602 176.923 176.300 0.034 0.000 1.017 188 R CA 0.331 56.451 56.100 0.033 0.000 1.010 188 R CB -0.152 30.165 30.300 0.029 0.000 0.900 188 R HN 0.212 nan 8.270 nan 0.000 0.469 189 I N 2.428 123.021 120.570 0.038 0.000 2.598 189 I HA -0.042 4.130 4.170 0.003 0.000 0.284 189 I C 0.658 176.799 176.117 0.039 0.000 1.140 189 I CA 0.325 61.648 61.300 0.038 0.000 1.420 189 I CB 0.462 38.486 38.000 0.040 0.000 1.387 189 I HN -0.236 nan 8.210 nan 0.000 0.553 190 M N 6.780 126.402 119.600 0.037 0.000 2.274 190 M HA 0.435 4.916 4.480 0.003 0.000 0.344 190 M C -0.092 176.233 176.300 0.041 0.000 1.161 190 M CA -0.053 55.269 55.300 0.038 0.000 1.126 190 M CB 1.196 33.816 32.600 0.033 0.000 1.522 190 M HN 0.504 nan 8.290 nan 0.000 0.461 191 R N 1.716 122.244 120.500 0.047 0.000 2.803 191 R HA 0.654 4.996 4.340 0.003 0.000 0.276 191 R C -2.162 174.168 176.300 0.050 0.000 0.978 191 R CA -1.529 54.602 56.100 0.052 0.000 0.939 191 R CB 1.033 31.372 30.300 0.065 0.000 1.179 191 R HN 0.476 nan 8.270 nan 0.000 0.472 192 P HA 0.090 nan 4.420 nan 0.000 0.272 192 P C -0.747 176.581 177.300 0.046 0.000 1.223 192 P CA -0.129 63.002 63.100 0.051 0.000 0.784 192 P CB 1.220 32.946 31.700 0.045 0.000 0.923 193 T N -0.293 114.291 114.554 0.049 0.000 2.982 193 T HA 0.277 4.629 4.350 0.003 0.000 0.321 193 T C -1.264 173.467 174.700 0.053 0.000 1.229 193 T CA -0.597 61.531 62.100 0.046 0.000 1.044 193 T CB 1.641 70.534 68.868 0.043 0.000 1.184 193 T HN 0.412 nan 8.240 nan 0.000 0.477 194 D N 1.366 121.797 120.400 0.052 0.000 2.383 194 D HA 0.442 5.084 4.640 0.003 0.000 0.248 194 D C -0.171 176.167 176.300 0.064 0.000 1.170 194 D CA -0.267 53.770 54.000 0.062 0.000 0.977 194 D CB 1.183 42.019 40.800 0.060 0.000 1.120 194 D HN 0.357 nan 8.370 nan 0.000 0.481 195 V N 3.427 123.390 119.914 0.081 0.000 2.408 195 V HA 0.291 4.413 4.120 0.003 0.000 0.267 195 V C -1.743 174.395 176.094 0.072 0.000 1.047 195 V CA -1.158 61.199 62.300 0.095 0.000 0.937 195 V CB 0.601 32.518 31.823 0.157 0.000 0.999 195 V HN 0.581 nan 8.190 nan 0.000 0.472 196 P HA 0.231 nan 4.420 nan 0.000 0.274 196 P C 0.383 177.668 177.300 -0.025 0.000 1.256 196 P CA -0.420 62.688 63.100 0.015 0.000 0.795 196 P CB 0.775 32.483 31.700 0.014 0.000 1.038 197 D N -1.046 119.321 120.400 -0.056 0.000 2.317 197 D HA -0.033 4.609 4.640 0.003 0.000 0.211 197 D C 0.764 176.972 176.300 -0.153 0.000 0.966 197 D CA 1.104 55.029 54.000 -0.125 0.000 0.876 197 D CB 0.493 41.230 40.800 -0.105 0.000 0.927 197 D HN 0.520 nan 8.370 nan 0.000 0.519 198 Q N -1.012 118.735 119.800 -0.088 0.000 2.648 198 Q HA 0.503 4.845 4.340 0.003 0.000 0.300 198 Q C 0.029 176.019 176.000 -0.015 0.000 0.954 198 Q CA -0.980 54.779 55.803 -0.072 0.000 0.757 198 Q CB 2.209 30.913 28.738 -0.057 0.000 1.482 198 Q HN -0.002 nan 8.270 nan 0.000 0.437 199 G N -0.124 108.686 108.800 0.017 0.000 2.631 199 G HA2 -0.155 3.807 3.960 0.003 0.000 0.504 199 G HA3 -0.155 3.807 3.960 0.003 0.000 0.504 199 G C -0.018 174.906 174.900 0.040 0.000 1.306 199 G CA -0.156 44.961 45.100 0.028 0.000 0.897 199 G HN 0.780 nan 8.290 nan 0.000 0.520 200 L N -0.048 121.194 121.223 0.031 0.000 1.971 200 L HA 0.004 4.346 4.340 0.003 0.000 0.215 200 L C 2.747 179.655 176.870 0.064 0.000 1.072 200 L CA 3.320 58.182 54.840 0.037 0.000 0.758 200 L CB -0.799 41.278 42.059 0.029 0.000 0.889 200 L HN 1.141 nan 8.230 nan 0.000 0.433 201 L N -0.746 120.515 121.223 0.063 0.000 2.131 201 L HA -0.220 4.122 4.340 0.003 0.000 0.210 201 L C 2.645 179.584 176.870 0.114 0.000 1.092 201 L CA 2.037 56.922 54.840 0.075 0.000 0.759 201 L CB -1.061 41.034 42.059 0.061 0.000 0.903 201 L HN 0.641 nan 8.230 nan 0.000 0.435 202 C N -0.121 119.249 119.300 0.117 0.000 2.436 202 C HA -0.160 4.302 4.460 0.003 0.000 0.277 202 C C 2.498 177.642 174.990 0.256 0.000 1.241 202 C CA 1.214 60.339 59.018 0.179 0.000 1.721 202 C CB -1.027 26.730 27.740 0.029 0.000 2.043 202 C HN 0.653 nan 8.230 nan 0.000 0.472 203 D N 0.736 121.240 120.400 0.173 0.000 2.104 203 D HA -0.114 4.527 4.640 0.003 0.000 0.194 203 D C 2.123 178.544 176.300 0.203 0.000 0.994 203 D CA 1.321 55.449 54.000 0.214 0.000 0.830 203 D CB -0.653 40.252 40.800 0.175 0.000 0.959 203 D HN 0.538 nan 8.370 nan 0.000 0.452 204 L N 0.238 121.545 121.223 0.140 0.000 2.187 204 L HA -0.135 4.207 4.340 0.003 0.000 0.213 204 L C 2.155 179.056 176.870 0.052 0.000 1.100 204 L CA 0.696 55.598 54.840 0.104 0.000 0.765 204 L CB -0.176 41.940 42.059 0.094 0.000 0.904 204 L HN 0.062 nan 8.230 nan 0.000 0.437 205 L N -3.343 117.913 121.223 0.055 0.000 2.616 205 L HA 0.012 4.354 4.340 0.003 0.000 0.229 205 L C 1.336 177.965 176.870 -0.402 0.000 1.110 205 L CA 0.240 55.011 54.840 -0.115 0.000 0.884 205 L CB 0.087 42.078 42.059 -0.114 0.000 1.115 205 L HN 0.344 nan 8.230 nan 0.000 0.481 206 W N -0.595 120.621 121.300 -0.140 0.000 2.977 206 W HA 0.093 4.755 4.660 0.004 0.000 0.236 206 W C 1.586 178.204 176.519 0.164 0.000 1.053 206 W CA -0.068 57.249 57.345 -0.047 0.000 1.375 206 W CB 0.448 29.926 29.460 0.031 0.000 0.814 206 W HN -0.081 nan 8.180 nan 0.000 0.713 207 S N 1.057 116.996 115.700 0.400 0.000 2.600 207 S HA 0.314 4.786 4.470 0.003 0.000 0.265 207 S C -0.330 174.531 174.600 0.434 0.000 1.325 207 S CA -0.101 58.391 58.200 0.487 0.000 1.002 207 S CB 1.212 64.801 63.200 0.649 0.000 0.921 207 S HN -0.018 nan 8.310 nan 0.000 0.554 208 D N 1.256 121.807 120.400 0.252 0.000 2.732 208 D HA 0.477 5.119 4.640 0.003 0.000 0.229 208 D C -2.843 172.934 176.300 -0.871 0.000 1.152 208 D CA -1.369 52.554 54.000 -0.129 0.000 0.854 208 D CB 2.137 42.863 40.800 -0.124 0.000 1.590 208 D HN 0.355 nan 8.370 nan 0.000 0.468 209 P HA 0.164 nan 4.420 nan 0.000 0.275 209 P C -0.739 175.953 177.300 -1.014 0.000 1.228 209 P CA -0.057 62.015 63.100 -1.714 0.000 0.786 209 P CB 1.420 32.030 31.700 -1.818 0.000 0.927 210 D N 1.991 121.965 120.400 -0.709 0.000 2.736 210 D HA 0.068 4.710 4.640 0.003 0.000 0.243 210 D C 0.847 177.179 176.300 0.054 0.000 1.304 210 D CA -0.517 53.325 54.000 -0.263 0.000 0.934 210 D CB 1.647 42.340 40.800 -0.178 0.000 1.382 210 D HN 0.196 nan 8.370 nan 0.000 0.571 211 K N 1.970 122.479 120.400 0.181 0.000 2.089 211 K HA -0.159 4.163 4.320 0.003 0.000 0.210 211 K C 0.334 176.982 176.600 0.081 0.000 1.048 211 K CA 1.277 57.689 56.287 0.209 0.000 0.926 211 K CB 0.274 32.851 32.500 0.127 0.000 0.714 211 K HN 0.457 nan 8.250 nan 0.000 0.448 212 D N 0.163 120.587 120.400 0.040 0.000 2.328 212 D HA 0.030 4.671 4.640 0.003 0.000 0.221 212 D C -0.236 176.075 176.300 0.017 0.000 1.072 212 D CA 0.139 54.151 54.000 0.020 0.000 0.850 212 D CB 0.629 41.435 40.800 0.010 0.000 0.922 212 D HN -0.080 nan 8.370 nan 0.000 0.516 213 V N 1.619 121.545 119.914 0.019 0.000 2.483 213 V HA 0.254 4.376 4.120 0.003 0.000 0.295 213 V C -0.272 175.828 176.094 0.011 0.000 1.035 213 V CA -0.881 61.428 62.300 0.016 0.000 0.896 213 V CB 2.412 34.239 31.823 0.007 0.000 0.986 213 V HN -0.051 nan 8.190 nan 0.000 0.447 214 L N 5.542 126.773 121.223 0.013 0.000 2.272 214 L HA 0.833 5.175 4.340 0.003 0.000 0.289 214 L C 0.691 177.562 176.870 0.001 0.000 1.032 214 L CA 1.584 56.426 54.840 0.003 0.000 0.810 214 L CB 0.637 42.701 42.059 0.010 0.000 1.205 214 L HN 0.965 nan 8.230 nan 0.000 0.422 215 G N 3.461 112.233 108.800 -0.045 0.000 2.536 215 G HA2 -0.331 3.631 3.960 0.003 0.000 0.280 215 G HA3 -0.331 3.631 3.960 0.003 0.000 0.280 215 G C -0.708 174.063 174.900 -0.215 0.000 1.152 215 G CA 0.371 45.414 45.100 -0.096 0.000 0.970 215 G HN 0.636 nan 8.290 nan 0.000 0.549 216 W N 1.397 122.723 121.300 0.042 0.000 2.475 216 W HA 0.634 5.296 4.660 0.003 0.000 0.317 216 W C 0.588 177.138 176.519 0.051 0.000 1.046 216 W CA 0.185 57.546 57.345 0.027 0.000 1.215 216 W CB 1.916 31.281 29.460 -0.158 0.000 1.335 216 W HN 0.898 nan 8.180 nan 0.000 0.471 217 G N 1.244 110.254 108.800 0.349 0.000 2.816 217 G HA2 0.519 4.481 3.960 0.003 0.000 0.288 217 G HA3 0.519 4.481 3.960 0.003 0.000 0.288 217 G C -1.178 173.956 174.900 0.389 0.000 1.334 217 G CA -0.939 44.331 45.100 0.284 0.000 0.978 217 G HN 0.398 nan 8.290 nan 0.000 0.493 218 E N 0.416 120.773 120.200 0.262 0.000 2.392 218 E HA 0.057 4.408 4.350 0.003 0.000 0.264 218 E C -0.227 176.461 176.600 0.147 0.000 1.024 218 E CA -0.064 56.459 56.400 0.205 0.000 0.903 218 E CB 0.777 30.549 29.700 0.119 0.000 0.963 218 E HN 0.330 nan 8.360 nan 0.000 0.432 219 N N 2.236 120.988 118.700 0.086 0.000 2.419 219 N HA 0.028 4.770 4.740 0.003 0.000 0.277 219 N C -0.324 175.202 175.510 0.028 0.000 1.006 219 N CA -0.313 52.774 53.050 0.062 0.000 0.923 219 N CB 1.259 39.786 38.487 0.067 0.000 1.140 219 N HN 0.353 nan 8.380 nan 0.000 0.488 220 D N 2.704 123.123 120.400 0.031 0.000 2.221 220 D HA -0.102 4.540 4.640 0.003 0.000 0.204 220 D C 1.324 177.641 176.300 0.029 0.000 0.982 220 D CA 1.036 55.050 54.000 0.023 0.000 0.857 220 D CB 0.249 41.060 40.800 0.018 0.000 0.934 220 D HN 0.578 nan 8.370 nan 0.000 0.475 221 R N -0.289 120.242 120.500 0.053 0.000 2.200 221 R HA -0.006 4.336 4.340 0.003 0.000 0.234 221 R C 1.634 177.935 176.300 0.002 0.000 1.127 221 R CA 0.905 57.055 56.100 0.083 0.000 0.989 221 R CB -0.151 30.282 30.300 0.222 0.000 0.869 221 R HN 0.200 nan 8.270 nan 0.000 0.459 222 G N -0.166 108.608 108.800 -0.044 0.000 2.143 222 G HA2 -0.246 3.716 3.960 0.003 0.000 0.249 222 G HA3 -0.246 3.716 3.960 0.003 0.000 0.249 222 G C -0.070 174.706 174.900 -0.207 0.000 0.981 222 G CA 0.105 45.145 45.100 -0.100 0.000 0.665 222 G HN 0.179 nan 8.290 nan 0.000 0.528 223 V N -0.437 119.318 119.914 -0.266 0.000 2.841 223 V HA 0.842 4.964 4.120 0.003 0.000 0.310 223 V C 0.950 176.838 176.094 -0.343 0.000 1.090 223 V CA 0.554 62.587 62.300 -0.446 0.000 0.930 223 V CB 1.428 32.703 31.823 -0.913 0.000 1.014 223 V HN 1.674 nan 8.190 nan 0.000 0.425 224 S N 2.808 118.220 115.700 -0.480 0.000 3.426 224 S HA -0.188 4.284 4.470 0.003 0.000 0.630 224 S C -0.696 173.472 174.600 -0.720 0.000 2.670 224 S CA 1.497 59.382 58.200 -0.526 0.000 3.374 224 S CB -0.871 62.320 63.200 -0.014 0.000 0.296 224 S HN 0.773 nan 8.310 nan 0.000 1.445 225 F N 0.347 120.437 119.950 0.233 0.000 2.650 225 F HA 0.586 5.116 4.527 0.005 0.000 0.320 225 F C 0.518 176.525 175.800 0.345 0.000 1.091 225 F CA -0.104 58.081 58.000 0.308 0.000 0.962 225 F CB 1.936 41.202 39.000 0.443 0.000 1.363 225 F HN 0.709 nan 8.300 nan 0.000 0.482 226 T N -0.586 114.266 114.554 0.498 0.000 2.943 226 T HA 0.778 5.130 4.350 0.003 0.000 0.284 226 T C -0.957 173.885 174.700 0.236 0.000 1.015 226 T CA -0.615 61.615 62.100 0.217 0.000 1.042 226 T CB 1.400 70.281 68.868 0.021 0.000 1.055 226 T HN 0.458 nan 8.240 nan 0.000 0.500 227 F N -1.206 118.665 119.950 -0.131 0.000 2.576 227 F HA 0.846 5.375 4.527 0.002 0.000 0.313 227 F C 0.196 175.860 175.800 -0.227 0.000 1.078 227 F CA -1.382 56.312 58.000 -0.511 0.000 0.921 227 F CB 1.021 39.362 39.000 -1.097 0.000 1.232 227 F HN 0.900 nan 8.300 nan 0.000 0.459 228 G N 0.219 108.986 108.800 -0.054 0.000 2.535 228 G HA2 0.484 4.446 3.960 0.003 0.000 0.303 228 G HA3 0.484 4.446 3.960 0.003 0.000 0.303 228 G C 0.546 175.583 174.900 0.228 0.000 1.237 228 G CA -0.620 44.545 45.100 0.108 0.000 0.986 228 G HN 1.100 nan 8.290 nan 0.000 0.494 229 A N -0.737 122.134 122.820 0.085 0.000 1.933 229 A HA -0.024 4.298 4.320 0.003 0.000 0.218 229 A C 2.100 179.658 177.584 -0.044 0.000 1.175 229 A CA 2.212 54.153 52.037 -0.160 0.000 0.628 229 A CB -0.455 18.285 19.000 -0.434 0.000 0.814 229 A HN 0.605 nan 8.150 nan 0.000 0.444 230 E N -0.018 120.162 120.200 -0.033 0.000 2.153 230 E HA -0.098 4.254 4.350 0.003 0.000 0.194 230 E C 1.809 178.419 176.600 0.015 0.000 0.988 230 E CA 1.241 57.630 56.400 -0.019 0.000 0.811 230 E CB -0.426 29.259 29.700 -0.025 0.000 0.746 230 E HN 0.269 nan 8.360 nan 0.000 0.466 231 V N -0.392 119.522 119.914 0.001 0.000 2.332 231 V HA -0.259 3.863 4.120 0.003 0.000 0.248 231 V C 2.351 178.486 176.094 0.068 0.000 1.055 231 V CA 1.623 63.910 62.300 -0.021 0.000 1.038 231 V CB -0.477 31.181 31.823 -0.274 0.000 0.651 231 V HN 0.173 nan 8.190 nan 0.000 0.450 232 V N 0.148 120.140 119.914 0.130 0.000 2.295 232 V HA -0.258 3.864 4.120 0.003 0.000 0.246 232 V C 2.716 178.919 176.094 0.181 0.000 1.049 232 V CA 2.000 64.409 62.300 0.182 0.000 1.024 232 V CB -1.125 30.879 31.823 0.302 0.000 0.648 232 V HN 0.565 nan 8.190 nan 0.000 0.447 233 A N -0.393 122.494 122.820 0.111 0.000 1.892 233 A HA -0.301 4.021 4.320 0.003 0.000 0.218 233 A C 2.306 179.962 177.584 0.119 0.000 1.188 233 A CA 2.317 54.404 52.037 0.083 0.000 0.631 233 A CB -0.520 18.488 19.000 0.013 0.000 0.822 233 A HN 0.531 nan 8.150 nan 0.000 0.447 234 K N -1.910 118.563 120.400 0.121 0.000 2.057 234 K HA -0.114 4.208 4.320 0.003 0.000 0.207 234 K C 1.794 178.499 176.600 0.175 0.000 1.049 234 K CA 1.546 57.918 56.287 0.141 0.000 0.931 234 K CB -0.307 32.267 32.500 0.123 0.000 0.714 234 K HN 0.512 nan 8.250 nan 0.000 0.440 235 F N 1.681 121.673 119.950 0.071 0.000 2.102 235 F HA -0.168 4.361 4.527 0.004 0.000 0.298 235 F C 1.761 177.627 175.800 0.109 0.000 1.105 235 F CA 1.312 59.368 58.000 0.093 0.000 1.239 235 F CB -0.107 38.916 39.000 0.038 0.000 0.991 235 F HN -0.097 nan 8.300 nan 0.000 0.474 236 L N -0.687 120.668 121.223 0.219 0.000 2.017 236 L HA -0.254 4.087 4.340 0.003 0.000 0.208 236 L C 2.528 179.422 176.870 0.040 0.000 1.073 236 L CA 1.782 56.697 54.840 0.125 0.000 0.745 236 L CB -1.178 40.982 42.059 0.169 0.000 0.894 236 L HN 0.237 nan 8.230 nan 0.000 0.432 237 H N 0.951 120.003 119.070 -0.029 0.000 2.267 237 H HA -0.264 4.294 4.556 0.003 0.000 0.297 237 H C 2.271 177.516 175.328 -0.138 0.000 1.080 237 H CA 2.442 58.452 56.048 -0.064 0.000 1.278 237 H CB -0.020 29.714 29.762 -0.046 0.000 1.365 237 H HN 0.172 nan 8.280 nan 0.000 0.489 238 K N -0.687 119.529 120.400 -0.306 0.000 2.063 238 K HA -0.174 4.148 4.320 0.003 0.000 0.208 238 K C 1.306 177.527 176.600 -0.632 0.000 1.048 238 K CA 2.054 58.027 56.287 -0.524 0.000 0.928 238 K CB -0.249 31.929 32.500 -0.536 0.000 0.713 238 K HN 0.543 nan 8.250 nan 0.000 0.442 239 H N -0.139 118.686 119.070 -0.409 0.000 2.529 239 H HA 0.138 4.696 4.556 0.003 0.000 0.277 239 H C -0.517 174.666 175.328 -0.241 0.000 1.004 239 H CA 0.406 56.226 56.048 -0.381 0.000 1.167 239 H CB 0.496 29.893 29.762 -0.609 0.000 1.445 239 H HN 0.329 nan 8.280 nan 0.000 0.554 240 D N 0.779 121.094 120.400 -0.143 0.000 2.705 240 D HA -0.169 4.473 4.640 0.003 0.000 0.240 240 D C -0.872 175.415 176.300 -0.022 0.000 1.137 240 D CA 0.461 54.410 54.000 -0.086 0.000 0.677 240 D CB -1.158 39.590 40.800 -0.086 0.000 1.049 240 D HN 0.366 nan 8.370 nan 0.000 0.427 241 L N -0.284 120.943 121.223 0.005 0.000 2.271 241 L HA 0.537 4.879 4.340 0.003 0.000 0.265 241 L C 1.391 178.306 176.870 0.074 0.000 1.013 241 L CA -0.982 53.891 54.840 0.056 0.000 0.820 241 L CB 1.137 43.257 42.059 0.102 0.000 1.352 241 L HN -0.285 nan 8.230 nan 0.000 0.443 242 D N -0.172 120.280 120.400 0.087 0.000 2.455 242 D HA 0.292 4.934 4.640 0.003 0.000 0.228 242 D C -0.582 175.786 176.300 0.112 0.000 1.070 242 D CA 0.517 54.566 54.000 0.082 0.000 0.881 242 D CB 1.165 41.998 40.800 0.055 0.000 1.087 242 D HN 0.104 nan 8.370 nan 0.000 0.498 243 L N 0.427 121.737 121.223 0.146 0.000 2.505 243 L HA 0.442 4.784 4.340 0.003 0.000 0.259 243 L C -1.862 175.144 176.870 0.225 0.000 0.952 243 L CA -0.571 54.374 54.840 0.175 0.000 0.840 243 L CB 2.180 44.328 42.059 0.149 0.000 1.358 243 L HN -0.223 nan 8.230 nan 0.000 0.409 244 I N 3.977 124.698 120.570 0.252 0.000 2.336 244 I HA 0.391 4.563 4.170 0.003 0.000 0.292 244 I C -0.663 175.582 176.117 0.214 0.000 0.991 244 I CA -0.453 61.012 61.300 0.274 0.000 1.227 244 I CB 1.485 39.651 38.000 0.276 0.000 1.366 244 I HN 0.662 nan 8.210 nan 0.000 0.466 245 C N 7.836 127.225 119.300 0.149 0.000 2.319 245 C HA 0.816 5.278 4.460 0.003 0.000 0.323 245 C C -0.067 174.941 174.990 0.029 0.000 1.277 245 C CA -0.384 58.686 59.018 0.086 0.000 1.517 245 C CB 0.091 27.853 27.740 0.036 0.000 2.206 245 C HN 0.983 nan 8.230 nan 0.000 0.486 246 R N 4.861 125.379 120.500 0.031 0.000 2.810 246 R HA 0.975 5.317 4.340 0.003 0.000 0.266 246 R C -0.511 175.757 176.300 -0.053 0.000 1.061 246 R CA -0.142 55.944 56.100 -0.023 0.000 0.943 246 R CB 0.796 31.102 30.300 0.011 0.000 1.237 246 R HN 0.683 nan 8.270 nan 0.000 0.459 247 A N -1.290 121.444 122.820 -0.143 0.000 3.395 247 A HA 0.553 4.875 4.320 0.003 0.000 0.182 247 A C 0.055 177.546 177.584 -0.154 0.000 0.937 247 A CA 0.692 52.644 52.037 -0.141 0.000 1.147 247 A CB -0.588 18.317 19.000 -0.159 0.000 1.734 247 A HN 1.102 nan 8.150 nan 0.000 0.684 248 H N -1.325 117.497 119.070 -0.412 0.000 4.515 248 H HA -0.146 4.412 4.556 0.002 0.000 0.114 248 H C -0.072 175.171 175.328 -0.142 0.000 0.658 248 H CA 2.090 57.890 56.048 -0.413 0.000 1.231 248 H CB -1.037 28.360 29.762 -0.607 0.000 0.647 248 H HN 0.569 nan 8.280 nan 0.000 0.590 249 Q N 0.550 120.238 119.800 -0.187 0.000 2.292 249 Q HA 0.515 4.857 4.340 0.003 0.000 0.270 249 Q C -0.588 175.065 176.000 -0.579 0.000 1.024 249 Q CA -0.308 55.283 55.803 -0.353 0.000 0.768 249 Q CB 3.267 31.808 28.738 -0.328 0.000 1.250 249 Q HN 0.190 nan 8.270 nan 0.000 0.447 250 V N 3.962 123.206 119.914 -1.118 0.000 2.617 250 V HA 0.123 4.245 4.120 0.003 0.000 0.304 250 V C -0.266 175.287 176.094 -0.901 0.000 1.040 250 V CA 0.350 61.559 62.300 -1.819 0.000 1.149 250 V CB 0.403 31.134 31.823 -1.820 0.000 0.914 250 V HN 0.549 nan 8.190 nan 0.000 0.487 251 V N 4.032 123.533 119.914 -0.689 0.000 2.914 251 V HA 0.629 4.750 4.120 0.003 0.000 0.314 251 V C 0.830 176.750 176.094 -0.290 0.000 1.084 251 V CA -0.628 61.440 62.300 -0.388 0.000 0.963 251 V CB 1.735 33.385 31.823 -0.288 0.000 1.025 251 V HN 0.820 nan 8.190 nan 0.000 0.432 252 E N 0.704 120.777 120.200 -0.211 0.000 2.110 252 E HA -0.145 4.207 4.350 0.003 0.000 0.193 252 E C 0.526 177.059 176.600 -0.111 0.000 0.988 252 E CA 1.775 58.097 56.400 -0.129 0.000 0.804 252 E CB 0.151 29.797 29.700 -0.091 0.000 0.745 252 E HN 0.838 nan 8.360 nan 0.000 0.458 253 D N -1.103 119.190 120.400 -0.178 0.000 2.342 253 D HA 0.115 4.757 4.640 0.003 0.000 0.221 253 D C 1.203 177.425 176.300 -0.130 0.000 1.101 253 D CA 0.628 54.517 54.000 -0.185 0.000 0.837 253 D CB 0.903 41.499 40.800 -0.339 0.000 0.938 253 D HN 0.289 nan 8.370 nan 0.000 0.508 254 G N 0.973 109.734 108.800 -0.065 0.000 2.396 254 G HA2 -0.317 3.645 3.960 0.003 0.000 0.242 254 G HA3 -0.317 3.645 3.960 0.003 0.000 0.242 254 G C 0.203 175.154 174.900 0.086 0.000 1.069 254 G CA 0.826 45.964 45.100 0.063 0.000 0.633 254 G HN 0.472 nan 8.290 nan 0.000 0.517 255 Y N -0.384 119.787 120.300 -0.215 0.000 2.588 255 Y HA 0.859 5.411 4.550 0.003 0.000 0.343 255 Y C -0.730 174.912 175.900 -0.430 0.000 1.065 255 Y CA -1.291 56.605 58.100 -0.341 0.000 1.038 255 Y CB 1.360 39.490 38.460 -0.549 0.000 1.297 255 Y HN 0.341 nan 8.280 nan 0.000 0.467 256 E N 2.253 122.178 120.200 -0.458 0.000 2.354 256 E HA 0.409 4.761 4.350 0.003 0.000 0.283 256 E C -2.092 174.336 176.600 -0.286 0.000 0.938 256 E CA -0.644 55.480 56.400 -0.460 0.000 0.777 256 E CB 1.695 31.232 29.700 -0.272 0.000 1.222 256 E HN 0.652 nan 8.360 nan 0.000 0.423 257 F N 2.856 122.806 119.950 -0.001 0.000 2.370 257 F HA 0.569 5.098 4.527 0.003 0.000 0.324 257 F C -0.051 175.851 175.800 0.170 0.000 1.116 257 F CA -0.544 57.516 58.000 0.099 0.000 1.123 257 F CB 0.983 40.027 39.000 0.072 0.000 1.238 257 F HN 0.374 nan 8.300 nan 0.000 0.536 258 F N 1.099 121.195 119.950 0.244 0.000 2.608 258 F HA 0.578 5.107 4.527 0.004 0.000 0.309 258 F C -0.312 175.551 175.800 0.106 0.000 1.103 258 F CA -0.989 57.079 58.000 0.113 0.000 0.954 258 F CB 1.652 40.692 39.000 0.067 0.000 1.267 258 F HN 0.662 nan 8.300 nan 0.000 0.444 259 A N 4.155 126.549 122.820 -0.709 0.000 2.578 259 A HA -0.191 4.130 4.320 0.003 0.000 0.298 259 A C 0.592 178.049 177.584 -0.211 0.000 1.472 259 A CA 1.194 52.891 52.037 -0.567 0.000 0.734 259 A CB -2.386 16.271 19.000 -0.571 0.000 1.091 259 A HN 1.069 nan 8.150 nan 0.000 0.426 260 K N -1.445 118.855 120.400 -0.166 0.000 3.156 260 K HA -0.275 4.046 4.320 0.003 0.000 0.266 260 K C 0.633 177.161 176.600 -0.120 0.000 0.966 260 K CA 1.007 57.221 56.287 -0.122 0.000 0.719 260 K CB -1.188 31.246 32.500 -0.110 0.000 1.333 260 K HN 1.138 nan 8.250 nan 0.000 0.468 261 R N -1.911 118.522 120.500 -0.112 0.000 3.951 261 R HA -0.265 4.077 4.340 0.003 0.000 0.352 261 R C 0.612 176.928 176.300 0.027 0.000 1.178 261 R CA 1.618 57.610 56.100 -0.180 0.000 0.949 261 R CB -1.528 28.484 30.300 -0.480 0.000 1.452 261 R HN 0.566 nan 8.270 nan 0.000 0.540 262 Q N -0.159 119.692 119.800 0.085 0.000 2.408 262 Q HA 0.220 4.562 4.340 0.003 0.000 0.205 262 Q C 0.472 176.614 176.000 0.236 0.000 0.919 262 Q CA 0.547 56.430 55.803 0.134 0.000 0.932 262 Q CB 0.584 29.380 28.738 0.095 0.000 1.058 262 Q HN 0.385 nan 8.270 nan 0.000 0.517 263 L N -0.050 121.365 121.223 0.321 0.000 2.388 263 L HA 0.674 5.015 4.340 0.003 0.000 0.264 263 L C -1.606 175.516 176.870 0.419 0.000 0.998 263 L CA -0.945 54.120 54.840 0.375 0.000 0.817 263 L CB 2.313 44.658 42.059 0.476 0.000 1.338 263 L HN -0.232 nan 8.230 nan 0.000 0.414 264 V N 2.880 122.989 119.914 0.326 0.000 2.709 264 V HA 0.578 4.699 4.120 0.003 0.000 0.308 264 V C -0.566 175.602 176.094 0.124 0.000 1.062 264 V CA -0.088 62.358 62.300 0.242 0.000 0.901 264 V CB 2.494 34.492 31.823 0.291 0.000 1.003 264 V HN 0.864 nan 8.190 nan 0.000 0.425 265 T N 8.025 122.601 114.554 0.038 0.000 2.749 265 T HA 0.569 4.920 4.350 0.003 0.000 0.287 265 T C -0.404 174.308 174.700 0.021 0.000 0.970 265 T CA -0.077 62.022 62.100 -0.001 0.000 0.980 265 T CB 0.562 69.388 68.868 -0.070 0.000 0.924 265 T HN 0.502 nan 8.240 nan 0.000 0.456 266 L N 3.845 125.093 121.223 0.043 0.000 2.317 266 L HA 0.668 5.010 4.340 0.003 0.000 0.281 266 L C -0.894 176.029 176.870 0.088 0.000 1.024 266 L CA -0.906 53.976 54.840 0.069 0.000 0.810 266 L CB 1.348 43.426 42.059 0.032 0.000 1.240 266 L HN 0.584 nan 8.230 nan 0.000 0.427 267 F N 1.172 121.068 119.950 -0.090 0.000 2.562 267 F HA 0.294 4.823 4.527 0.002 0.000 0.319 267 F C 0.500 176.243 175.800 -0.094 0.000 1.154 267 F CA -0.188 57.731 58.000 -0.135 0.000 0.931 267 F CB 2.034 40.913 39.000 -0.202 0.000 1.198 267 F HN 0.343 nan 8.300 nan 0.000 0.444 268 S N 3.345 118.796 115.700 -0.415 0.000 2.524 268 S HA 0.335 4.807 4.470 0.003 0.000 0.215 268 S C 0.444 174.941 174.600 -0.172 0.000 0.986 268 S CA 0.223 58.296 58.200 -0.211 0.000 0.911 268 S CB 0.353 63.447 63.200 -0.176 0.000 0.805 268 S HN 0.622 nan 8.310 nan 0.000 0.501 269 A N 4.119 126.750 122.820 -0.316 0.000 2.294 269 A HA 0.564 4.886 4.320 0.003 0.000 0.316 269 A C -2.532 175.183 177.584 0.218 0.000 1.359 269 A CA -1.753 50.263 52.037 -0.036 0.000 0.956 269 A CB 0.161 19.132 19.000 -0.048 0.000 1.155 269 A HN 0.106 nan 8.150 nan 0.000 0.544 270 P HA 0.083 nan 4.420 nan 0.000 0.274 270 P C -0.429 177.031 177.300 0.267 0.000 1.246 270 P CA -0.245 62.990 63.100 0.226 0.000 0.795 270 P CB 0.369 32.174 31.700 0.176 0.000 1.006 271 N N -1.692 117.159 118.700 0.251 0.000 2.714 271 N HA -0.253 4.489 4.740 0.003 0.000 0.252 271 N C -0.271 175.431 175.510 0.320 0.000 1.014 271 N CA 0.565 53.760 53.050 0.241 0.000 0.735 271 N CB -2.077 36.512 38.487 0.170 0.000 0.924 271 N HN 0.554 nan 8.380 nan 0.000 0.540 272 Y N 1.783 122.246 120.300 0.272 0.000 2.804 272 Y HA -0.026 4.525 4.550 0.003 0.000 0.338 272 Y C 1.615 177.700 175.900 0.307 0.000 1.252 272 Y CA 0.146 58.435 58.100 0.314 0.000 1.576 272 Y CB -0.395 38.241 38.460 0.294 0.000 1.223 272 Y HN 0.540 nan 8.280 nan 0.000 0.536 273 C N 3.287 122.629 119.300 0.069 0.000 4.056 273 C HA -0.175 4.287 4.460 0.003 0.000 0.298 273 C C 1.407 176.363 174.990 -0.056 0.000 1.456 273 C CA 0.276 59.242 59.018 -0.086 0.000 2.037 273 C CB -2.599 24.953 27.740 -0.312 0.000 1.295 273 C HN 2.425 nan 8.230 nan 0.000 0.733 274 G N -0.324 108.489 108.800 0.021 0.000 2.233 274 G HA2 -0.294 3.668 3.960 0.003 0.000 0.270 274 G HA3 -0.294 3.668 3.960 0.003 0.000 0.270 274 G C 0.465 175.329 174.900 -0.060 0.000 1.011 274 G CA 1.012 46.112 45.100 -0.000 0.000 0.762 274 G HN 0.948 nan 8.290 nan 0.000 0.511 275 E N -1.908 118.236 120.200 -0.093 0.000 2.541 275 E HA 0.321 4.673 4.350 0.003 0.000 0.219 275 E C 0.021 176.311 176.600 -0.517 0.000 0.922 275 E CA -0.072 56.143 56.400 -0.307 0.000 1.095 275 E CB 0.614 30.064 29.700 -0.418 0.000 1.112 275 E HN 0.448 nan 8.360 nan 0.000 0.516 276 F N 0.779 120.719 119.950 -0.017 0.000 2.611 276 F HA 0.230 4.758 4.527 0.002 0.000 0.324 276 F C -0.202 175.625 175.800 0.045 0.000 1.061 276 F CA -1.179 56.835 58.000 0.023 0.000 0.954 276 F CB 1.290 40.331 39.000 0.068 0.000 1.301 276 F HN -0.196 nan 8.300 nan 0.000 0.482 277 D N -0.753 119.787 120.400 0.235 0.000 2.891 277 D HA 0.099 4.741 4.640 0.003 0.000 0.312 277 D C -0.705 175.677 176.300 0.138 0.000 1.354 277 D CA -0.568 53.523 54.000 0.152 0.000 0.838 277 D CB -0.697 40.155 40.800 0.088 0.000 1.117 277 D HN 0.419 nan 8.370 nan 0.000 0.473 278 N N 0.172 118.971 118.700 0.164 0.000 2.483 278 N HA 0.342 5.084 4.740 0.003 0.000 0.269 278 N C 0.043 175.617 175.510 0.107 0.000 1.209 278 N CA -0.579 52.526 53.050 0.091 0.000 0.969 278 N CB 1.332 39.829 38.487 0.017 0.000 1.173 278 N HN 0.107 nan 8.380 nan 0.000 0.475 279 A N 0.356 123.220 122.820 0.073 0.000 2.346 279 A HA 0.570 4.892 4.320 0.003 0.000 0.252 279 A C 0.622 178.281 177.584 0.124 0.000 1.089 279 A CA -0.014 52.079 52.037 0.093 0.000 0.797 279 A CB -0.279 18.762 19.000 0.068 0.000 1.047 279 A HN 0.832 nan 8.150 nan 0.000 0.494 280 G N -1.177 107.701 108.800 0.130 0.000 2.420 280 G HA2 0.705 4.667 3.960 0.003 0.000 0.331 280 G HA3 0.705 4.667 3.960 0.003 0.000 0.331 280 G C -0.477 174.476 174.900 0.089 0.000 1.168 280 G CA 0.156 45.330 45.100 0.123 0.000 0.936 280 G HN 1.489 nan 8.290 nan 0.000 0.479 281 A N 1.444 124.311 122.820 0.079 0.000 2.469 281 A HA 0.867 5.189 4.320 0.003 0.000 0.299 281 A C -0.481 177.094 177.584 -0.015 0.000 1.098 281 A CA -0.766 51.311 52.037 0.066 0.000 0.737 281 A CB 1.969 21.084 19.000 0.192 0.000 1.312 281 A HN 1.306 nan 8.150 nan 0.000 0.414 282 M N 2.069 121.619 119.600 -0.083 0.000 2.457 282 M HA 0.751 5.233 4.480 0.003 0.000 0.300 282 M C -1.509 174.661 176.300 -0.217 0.000 1.141 282 M CA -0.493 54.707 55.300 -0.167 0.000 0.901 282 M CB 1.937 34.399 32.600 -0.230 0.000 1.687 282 M HN 0.793 nan 8.290 nan 0.000 0.449 283 M N 3.057 122.487 119.600 -0.283 0.000 2.268 283 M HA 0.432 4.914 4.480 0.003 0.000 0.344 283 M C -1.296 174.743 176.300 -0.436 0.000 1.106 283 M CA -0.175 54.831 55.300 -0.490 0.000 1.010 283 M CB 1.849 34.154 32.600 -0.493 0.000 1.649 283 M HN 0.868 nan 8.290 nan 0.000 0.443 284 S N 3.447 118.865 115.700 -0.470 0.000 2.442 284 S HA 0.608 5.080 4.470 0.003 0.000 0.297 284 S C -0.993 173.418 174.600 -0.314 0.000 1.131 284 S CA -0.633 57.358 58.200 -0.349 0.000 1.092 284 S CB 0.916 63.942 63.200 -0.289 0.000 0.998 284 S HN 0.559 nan 8.310 nan 0.000 0.478 285 V N 5.367 125.132 119.914 -0.250 0.000 2.350 285 V HA 0.320 4.442 4.120 0.003 0.000 0.285 285 V C -0.169 175.834 176.094 -0.151 0.000 1.014 285 V CA -1.037 61.148 62.300 -0.192 0.000 0.831 285 V CB 1.429 33.150 31.823 -0.170 0.000 1.000 285 V HN 0.927 nan 8.190 nan 0.000 0.433 286 D N 2.584 122.911 120.400 -0.123 0.000 2.451 286 D HA 0.225 4.867 4.640 0.003 0.000 0.259 286 D C 0.906 177.162 176.300 -0.074 0.000 1.201 286 D CA -0.618 53.325 54.000 -0.094 0.000 1.028 286 D CB 0.991 41.743 40.800 -0.079 0.000 1.095 286 D HN 0.366 nan 8.370 nan 0.000 0.539 287 E N -1.274 118.891 120.200 -0.058 0.000 2.171 287 E HA -0.150 4.202 4.350 0.003 0.000 0.197 287 E C 1.580 178.157 176.600 -0.039 0.000 0.997 287 E CA 2.064 58.438 56.400 -0.045 0.000 0.810 287 E CB -0.386 29.293 29.700 -0.035 0.000 0.738 287 E HN 0.709 nan 8.360 nan 0.000 0.467 288 T N -1.906 112.625 114.554 -0.039 0.000 3.144 288 T HA 0.171 4.523 4.350 0.003 0.000 0.249 288 T C 0.880 175.559 174.700 -0.034 0.000 1.089 288 T CA -0.154 61.927 62.100 -0.031 0.000 0.989 288 T CB -0.261 68.591 68.868 -0.027 0.000 0.992 288 T HN 0.205 nan 8.240 nan 0.000 0.540 289 L N -1.175 120.020 121.223 -0.046 0.000 4.291 289 L HA -0.137 4.205 4.340 0.003 0.000 0.413 289 L C 0.371 177.208 176.870 -0.054 0.000 1.162 289 L CA 0.048 54.858 54.840 -0.050 0.000 0.961 289 L CB -2.030 40.010 42.059 -0.033 0.000 2.095 289 L HN 0.479 nan 8.230 nan 0.000 0.838 290 M N 0.678 120.242 119.600 -0.060 0.000 2.200 290 M HA 0.333 4.815 4.480 0.003 0.000 0.355 290 M C 0.136 176.371 176.300 -0.108 0.000 1.283 290 M CA 0.597 55.859 55.300 -0.063 0.000 1.124 290 M CB 0.758 33.328 32.600 -0.051 0.000 1.625 290 M HN 0.256 nan 8.290 nan 0.000 0.463 291 C N 3.842 123.069 119.300 -0.120 0.000 2.351 291 C HA 0.896 5.358 4.460 0.003 0.000 0.326 291 C C -0.261 174.546 174.990 -0.305 0.000 1.272 291 C CA -0.633 58.239 59.018 -0.242 0.000 1.650 291 C CB 0.493 28.094 27.740 -0.231 0.000 2.257 291 C HN 0.959 nan 8.230 nan 0.000 0.505 292 S N 1.324 116.734 115.700 -0.483 0.000 2.627 292 S HA 0.864 5.336 4.470 0.003 0.000 0.283 292 S C -1.295 172.858 174.600 -0.745 0.000 1.127 292 S CA -0.618 57.329 58.200 -0.422 0.000 0.863 292 S CB 1.052 64.138 63.200 -0.189 0.000 1.121 292 S HN 0.458 nan 8.310 nan 0.000 0.479 293 F N 0.506 120.298 119.950 -0.264 0.000 2.507 293 F HA 0.555 5.084 4.527 0.003 0.000 0.325 293 F C 0.173 175.811 175.800 -0.270 0.000 1.116 293 F CA -0.540 57.241 58.000 -0.366 0.000 0.930 293 F CB 2.138 40.718 39.000 -0.701 0.000 1.146 293 F HN 0.510 nan 8.300 nan 0.000 0.447 294 Q N 3.072 122.751 119.800 -0.201 0.000 2.325 294 Q HA 0.576 4.918 4.340 0.003 0.000 0.262 294 Q C -1.159 174.668 176.000 -0.289 0.000 0.968 294 Q CA -0.516 55.034 55.803 -0.421 0.000 0.877 294 Q CB 2.104 30.273 28.738 -0.947 0.000 1.253 294 Q HN 0.484 nan 8.270 nan 0.000 0.448 295 I N 2.721 123.252 120.570 -0.064 0.000 2.392 295 I HA 0.227 4.398 4.170 0.003 0.000 0.295 295 I C -0.794 175.429 176.117 0.177 0.000 0.985 295 I CA -0.243 61.106 61.300 0.082 0.000 1.221 295 I CB 1.128 39.214 38.000 0.145 0.000 1.366 295 I HN 0.451 nan 8.210 nan 0.000 0.467 296 L N 7.085 128.391 121.223 0.138 0.000 2.259 296 L HA 0.382 4.724 4.340 0.003 0.000 0.288 296 L C 0.018 176.974 176.870 0.142 0.000 1.051 296 L CA -0.916 54.024 54.840 0.167 0.000 0.824 296 L CB -0.003 42.134 42.059 0.130 0.000 1.206 296 L HN 0.559 nan 8.230 nan 0.000 0.429 297 K N 3.781 124.265 120.400 0.141 0.000 2.258 297 K HA 0.333 4.654 4.320 0.003 0.000 0.264 297 K C -2.315 174.354 176.600 0.114 0.000 1.007 297 K CA -1.599 54.756 56.287 0.115 0.000 0.941 297 K CB -0.205 32.355 32.500 0.100 0.000 0.966 297 K HN 0.271 nan 8.250 nan 0.000 0.480 298 P HA -0.017 nan 4.420 nan 0.000 0.272 298 P C -0.652 176.705 177.300 0.095 0.000 1.223 298 P CA -0.312 62.851 63.100 0.106 0.000 0.784 298 P CB 0.560 32.315 31.700 0.093 0.000 0.923 299 A N 2.253 125.131 122.820 0.096 0.000 2.531 299 A HA 0.054 4.376 4.320 0.003 0.000 0.236 299 A C 0.604 178.224 177.584 0.061 0.000 1.062 299 A CA 0.329 52.413 52.037 0.079 0.000 0.760 299 A CB -0.300 18.741 19.000 0.069 0.000 0.995 299 A HN 0.584 nan 8.150 nan 0.000 0.501 300 E N 0.000 120.232 120.200 0.053 0.000 2.725 300 E HA 0.000 4.352 4.350 0.003 0.000 0.291 300 E CA 0.000 56.425 56.400 0.041 0.000 0.976 300 E CB 0.000 29.724 29.700 0.040 0.000 0.812 300 E HN 0.000 nan 8.360 nan 0.000 0.440