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 1oiu_1_B DATA FIRST_RESID 177 DATA SEQUENCE DYHEDIHTYL REMEVKCKPK VGYMKKQPDI TNSMRAILVD WLVEVGEEYK DATA SEQUENCE LQNETLHLAV NYIDRFLSSM SVLRGKLQLV GTAAMLLASK FEEIYPPEVA DATA SEQUENCE EFVYITDDTY TKKQVLRMEH LVLKVLTFDL AAPTVNQFLT QYFLHQQPAN DATA SEQUENCE CKVESLAMFL GELSLIDADP YLKYLPSVIA GAAFHLALYT VTGQSWPESL DATA SEQUENCE IRKTGYTLES LKPCLMDLHQ TYLKAPQHAQ QSIREKYKNS KYHGVSLLNP DATA SEQUENCE PETLNL 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 177 D HA 0.000 nan 4.640 nan 0.000 0.175 177 D C 0.000 176.446 176.300 0.244 0.000 2.045 177 D CA 0.000 53.918 54.000 -0.137 0.000 0.868 177 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 178 Y N -0.811 119.513 120.300 0.041 0.000 4.798 178 Y HA -0.324 4.226 4.550 -0.000 0.000 0.237 178 Y C 1.693 177.712 175.900 0.198 0.000 1.017 178 Y CA 0.721 58.881 58.100 0.099 0.000 2.010 178 Y CB -2.234 36.274 38.460 0.080 0.000 1.582 178 Y HN 0.410 nan 8.280 nan 0.000 0.621 179 H N -0.037 119.113 119.070 0.133 0.000 2.319 179 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 179 H C 2.188 177.600 175.328 0.140 0.000 1.092 179 H CA 1.888 58.007 56.048 0.118 0.000 1.302 179 H CB -0.101 29.707 29.762 0.077 0.000 1.373 179 H HN 0.726 nan 8.280 nan 0.000 0.497 180 E N 0.304 120.652 120.200 0.247 0.000 2.047 180 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 180 E C 1.478 178.210 176.600 0.220 0.000 0.987 180 E CA 1.157 57.678 56.400 0.202 0.000 0.799 180 E CB 0.148 29.925 29.700 0.128 0.000 0.752 180 E HN 0.350 nan 8.360 nan 0.000 0.449 181 D N 0.711 121.230 120.400 0.199 0.000 2.116 181 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 181 D C 2.080 178.507 176.300 0.211 0.000 0.998 181 D CA 1.298 55.415 54.000 0.195 0.000 0.836 181 D CB -0.293 40.639 40.800 0.221 0.000 0.951 181 D HN 0.336 nan 8.370 nan 0.000 0.449 182 I N 0.018 120.719 120.570 0.217 0.000 2.252 182 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 182 I C 2.391 178.604 176.117 0.160 0.000 1.102 182 I CA 0.997 62.405 61.300 0.180 0.000 1.385 182 I CB -0.228 37.846 38.000 0.123 0.000 1.064 182 I HN 0.059 nan 8.210 nan 0.000 0.414 183 H N 0.642 119.767 119.070 0.092 0.000 2.321 183 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 183 H C 2.251 177.672 175.328 0.154 0.000 1.087 183 H CA 2.331 58.436 56.048 0.094 0.000 1.319 183 H CB -0.161 29.680 29.762 0.132 0.000 1.379 183 H HN 0.091 nan 8.280 nan 0.000 0.501 184 T N -0.201 114.453 114.554 0.166 0.000 2.720 184 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 184 T C 1.549 176.312 174.700 0.105 0.000 1.037 184 T CA 1.567 63.738 62.100 0.119 0.000 1.144 184 T CB -0.663 68.307 68.868 0.169 0.000 0.864 184 T HN 0.421 nan 8.240 nan 0.000 0.444 185 Y N 1.703 122.015 120.300 0.019 0.000 2.181 185 Y HA -0.033 4.517 4.550 -0.000 0.000 0.288 185 Y C 1.987 177.882 175.900 -0.007 0.000 1.146 185 Y CA 0.984 59.090 58.100 0.010 0.000 1.164 185 Y CB -0.567 37.900 38.460 0.013 0.000 0.982 185 Y HN 0.150 nan 8.280 nan 0.000 0.515 186 L N -0.476 120.666 121.223 -0.135 0.000 2.131 186 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 186 L C 2.591 179.459 176.870 -0.004 0.000 1.092 186 L CA 1.044 55.757 54.840 -0.213 0.000 0.759 186 L CB -0.528 41.283 42.059 -0.412 0.000 0.903 186 L HN 0.093 nan 8.230 nan 0.000 0.435 187 R N 0.183 120.695 120.500 0.020 0.000 2.092 187 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 187 R C 2.055 178.352 176.300 -0.005 0.000 1.119 187 R CA 1.213 57.340 56.100 0.045 0.000 0.970 187 R CB -0.367 29.896 30.300 -0.061 0.000 0.864 187 R HN 0.511 nan 8.270 nan 0.000 0.440 188 E N 0.115 120.282 120.200 -0.056 0.000 2.047 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 188 E C 1.664 178.193 176.600 -0.119 0.000 0.987 188 E CA 0.989 57.348 56.400 -0.068 0.000 0.799 188 E CB 0.133 29.803 29.700 -0.048 0.000 0.752 188 E HN 0.027 nan 8.360 nan 0.000 0.449 189 M N 1.153 120.602 119.600 -0.252 0.000 2.254 189 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 189 M C 2.074 178.321 176.300 -0.090 0.000 1.066 189 M CA 1.486 56.642 55.300 -0.239 0.000 1.123 189 M CB -0.969 31.375 32.600 -0.427 0.000 1.388 189 M HN 0.275 nan 8.290 nan 0.000 0.425 190 E N -0.163 120.025 120.200 -0.020 0.000 2.150 190 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 190 E C 1.849 178.465 176.600 0.026 0.000 0.985 190 E CA 1.298 57.727 56.400 0.048 0.000 0.814 190 E CB -0.600 29.188 29.700 0.147 0.000 0.752 190 E HN 0.248 nan 8.360 nan 0.000 0.466 191 V N 1.610 121.530 119.914 0.010 0.000 2.358 191 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 191 V C 2.298 178.394 176.094 0.003 0.000 1.047 191 V CA 2.102 64.407 62.300 0.009 0.000 1.035 191 V CB -0.450 31.378 31.823 0.009 0.000 0.658 191 V HN 0.246 nan 8.190 nan 0.000 0.452 192 K N -0.815 119.579 120.400 -0.010 0.000 2.211 192 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 192 K C 1.802 178.400 176.600 -0.004 0.000 1.050 192 K CA 1.555 57.836 56.287 -0.010 0.000 0.945 192 K CB -0.271 32.216 32.500 -0.021 0.000 0.732 192 K HN 0.448 nan 8.250 nan 0.000 0.451 193 C N 1.117 120.417 119.300 -0.001 0.000 2.754 193 C HA 0.163 4.622 4.460 -0.000 0.000 0.276 193 C C 0.795 175.802 174.990 0.028 0.000 1.264 193 C CA -0.766 58.259 59.018 0.012 0.000 1.700 193 C CB -0.839 26.908 27.740 0.012 0.000 1.885 193 C HN 0.253 nan 8.230 nan 0.000 0.607 194 K N 2.409 122.826 120.400 0.027 0.000 2.368 194 K HA 0.212 4.532 4.320 -0.000 0.000 0.282 194 K C -2.243 174.381 176.600 0.040 0.000 1.035 194 K CA -0.866 55.444 56.287 0.039 0.000 0.973 194 K CB 0.601 33.120 32.500 0.032 0.000 0.957 194 K HN 0.112 nan 8.250 nan 0.000 0.474 195 P HA 0.047 nan 4.420 nan 0.000 0.272 195 P C -1.068 176.286 177.300 0.090 0.000 1.240 195 P CA -0.232 62.910 63.100 0.069 0.000 0.791 195 P CB 0.441 32.214 31.700 0.121 0.000 0.978 196 K N 0.757 121.223 120.400 0.110 0.000 2.383 196 K HA 0.089 4.409 4.320 -0.000 0.000 0.286 196 K C 1.130 177.829 176.600 0.164 0.000 1.051 196 K CA -0.286 56.070 56.287 0.116 0.000 0.974 196 K CB 0.430 32.992 32.500 0.103 0.000 0.968 196 K HN 0.129 nan 8.250 nan 0.000 0.475 197 V N 2.687 122.638 119.914 0.062 0.000 2.392 197 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 197 V C 1.847 177.919 176.094 -0.036 0.000 1.059 197 V CA 2.366 64.667 62.300 0.002 0.000 1.051 197 V CB -0.400 31.392 31.823 -0.052 0.000 0.658 197 V HN 1.036 nan 8.190 nan 0.000 0.455 198 G N -1.343 107.451 108.800 -0.010 0.000 3.233 198 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.227 198 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.227 198 G C 1.077 175.960 174.900 -0.028 0.000 1.175 198 G CA 0.362 45.436 45.100 -0.043 0.000 0.781 198 G HN 0.696 nan 8.290 nan 0.000 0.542 199 Y N -0.332 119.959 120.300 -0.016 0.000 2.224 199 Y HA -0.056 4.494 4.550 -0.000 0.000 0.289 199 Y C 2.304 178.201 175.900 -0.004 0.000 1.146 199 Y CA 1.373 59.467 58.100 -0.010 0.000 1.182 199 Y CB -0.384 38.073 38.460 -0.004 0.000 0.983 199 Y HN 0.165 nan 8.280 nan 0.000 0.524 200 M N 1.358 120.658 119.600 -0.499 0.000 2.159 200 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 200 M C 1.864 178.111 176.300 -0.089 0.000 1.063 200 M CA 1.760 56.879 55.300 -0.301 0.000 1.110 200 M CB -0.430 31.932 32.600 -0.397 0.000 1.374 200 M HN 0.268 nan 8.290 nan 0.000 0.411 201 K N -0.386 119.960 120.400 -0.089 0.000 2.152 201 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 201 K C 1.445 178.041 176.600 -0.007 0.000 1.048 201 K CA 1.292 57.553 56.287 -0.044 0.000 0.933 201 K CB -0.138 32.334 32.500 -0.047 0.000 0.721 201 K HN 0.364 nan 8.250 nan 0.000 0.447 202 K N 0.568 120.980 120.400 0.020 0.000 2.404 202 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 202 K C -0.028 176.607 176.600 0.058 0.000 1.023 202 K CA 0.186 56.496 56.287 0.038 0.000 1.094 202 K CB 0.472 33.000 32.500 0.047 0.000 0.841 202 K HN 0.124 nan 8.250 nan 0.000 0.523 203 Q N 1.503 121.347 119.800 0.074 0.000 2.331 203 Q HA 0.117 4.457 4.340 -0.000 0.000 0.257 203 Q C -1.736 174.293 176.000 0.049 0.000 0.957 203 Q CA -1.649 54.204 55.803 0.083 0.000 0.923 203 Q CB 1.434 30.253 28.738 0.136 0.000 1.212 203 Q HN 0.014 nan 8.270 nan 0.000 0.443 204 P HA -0.143 nan 4.420 nan 0.000 0.216 204 P C 0.444 177.760 177.300 0.027 0.000 1.153 204 P CA 1.295 64.411 63.100 0.026 0.000 0.848 204 P CB 0.565 32.278 31.700 0.022 0.000 0.787 205 D N -0.870 119.552 120.400 0.037 0.000 2.417 205 D HA 0.124 4.763 4.640 -0.000 0.000 0.207 205 D C 0.827 177.152 176.300 0.040 0.000 1.075 205 D CA -0.156 53.864 54.000 0.034 0.000 0.851 205 D CB 0.162 40.983 40.800 0.035 0.000 0.976 205 D HN 0.215 nan 8.370 nan 0.000 0.505 206 I N -1.433 119.169 120.570 0.054 0.000 2.693 206 I HA 0.644 4.814 4.170 -0.000 0.000 0.303 206 I C -0.236 175.908 176.117 0.046 0.000 1.025 206 I CA -0.774 60.562 61.300 0.060 0.000 1.086 206 I CB 2.174 40.228 38.000 0.091 0.000 1.268 206 I HN -0.187 nan 8.210 nan 0.000 0.440 207 T N -0.518 114.057 114.554 0.036 0.000 2.907 207 T HA 0.388 4.737 4.350 -0.000 0.000 0.290 207 T C 0.590 175.298 174.700 0.013 0.000 1.066 207 T CA -0.832 61.276 62.100 0.012 0.000 1.012 207 T CB 1.444 70.316 68.868 0.006 0.000 1.184 207 T HN 0.631 nan 8.240 nan 0.000 0.522 208 N N 0.869 119.560 118.700 -0.014 0.000 2.094 208 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 208 N C 2.010 177.540 175.510 0.033 0.000 1.023 208 N CA 1.521 54.568 53.050 -0.005 0.000 0.857 208 N CB -0.709 37.764 38.487 -0.024 0.000 1.013 208 N HN 0.613 nan 8.380 nan 0.000 0.426 209 S N 1.091 116.807 115.700 0.027 0.000 2.368 209 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 209 S C 2.047 176.680 174.600 0.055 0.000 1.029 209 S CA 0.848 59.073 58.200 0.041 0.000 0.988 209 S CB -0.106 63.105 63.200 0.019 0.000 0.838 209 S HN 0.321 nan 8.310 nan 0.000 0.462 210 M N 0.806 120.435 119.600 0.048 0.000 2.159 210 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 210 M C 2.413 178.760 176.300 0.078 0.000 1.063 210 M CA 1.280 56.614 55.300 0.055 0.000 1.110 210 M CB -0.371 32.259 32.600 0.050 0.000 1.374 210 M HN 0.200 nan 8.290 nan 0.000 0.411 211 R N 0.695 121.247 120.500 0.087 0.000 2.075 211 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 211 R C 2.227 178.593 176.300 0.111 0.000 1.126 211 R CA 1.502 57.667 56.100 0.109 0.000 0.963 211 R CB -0.246 30.123 30.300 0.115 0.000 0.858 211 R HN 0.352 nan 8.270 nan 0.000 0.435 212 A N 1.249 124.133 122.820 0.107 0.000 1.883 212 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 212 A C 2.147 179.810 177.584 0.131 0.000 1.186 212 A CA 1.603 53.715 52.037 0.126 0.000 0.624 212 A CB -0.557 18.544 19.000 0.169 0.000 0.822 212 A HN 0.364 nan 8.150 nan 0.000 0.444 213 I N -0.986 119.657 120.570 0.121 0.000 2.226 213 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 213 I C 2.427 178.645 176.117 0.169 0.000 1.100 213 I CA 1.278 62.653 61.300 0.125 0.000 1.374 213 I CB -0.293 37.755 38.000 0.082 0.000 1.057 213 I HN 0.420 nan 8.210 nan 0.000 0.413 214 L N 0.422 121.741 121.223 0.161 0.000 1.989 214 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 214 L C 2.437 179.474 176.870 0.277 0.000 1.071 214 L CA 1.905 56.886 54.840 0.234 0.000 0.749 214 L CB -0.525 41.642 42.059 0.181 0.000 0.890 214 L HN -0.004 nan 8.230 nan 0.000 0.431 215 V N -0.177 119.839 119.914 0.170 0.000 2.407 215 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 215 V C 2.307 178.459 176.094 0.097 0.000 1.055 215 V CA 1.993 64.356 62.300 0.105 0.000 1.049 215 V CB -0.882 30.970 31.823 0.048 0.000 0.662 215 V HN 0.602 nan 8.190 nan 0.000 0.455 216 D N -1.234 119.240 120.400 0.123 0.000 2.117 216 D HA -0.273 4.367 4.640 -0.000 0.000 0.197 216 D C 1.881 178.282 176.300 0.168 0.000 0.987 216 D CA 1.562 55.632 54.000 0.116 0.000 0.829 216 D CB -0.201 40.675 40.800 0.126 0.000 0.961 216 D HN 0.551 nan 8.370 nan 0.000 0.460 217 W N 0.945 122.275 121.300 0.051 0.000 2.358 217 W HA -0.107 4.553 4.660 -0.000 0.000 0.303 217 W C 1.715 178.279 176.519 0.075 0.000 1.208 217 W CA 1.238 58.620 57.345 0.062 0.000 1.274 217 W CB -0.482 29.017 29.460 0.065 0.000 1.138 217 W HN 0.033 nan 8.180 nan 0.000 0.515 218 L N -0.145 121.037 121.223 -0.069 0.000 2.079 218 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 218 L C 2.319 179.085 176.870 -0.175 0.000 1.081 218 L CA 1.388 56.079 54.840 -0.247 0.000 0.752 218 L CB -1.378 40.644 42.059 -0.062 0.000 0.896 218 L HN -0.134 nan 8.230 nan 0.000 0.433 219 V N -0.044 119.825 119.914 -0.075 0.000 2.282 219 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 219 V C 2.426 178.488 176.094 -0.053 0.000 1.057 219 V CA 2.012 64.289 62.300 -0.038 0.000 1.032 219 V CB -0.566 31.260 31.823 0.005 0.000 0.645 219 V HN 0.488 nan 8.190 nan 0.000 0.447 220 E N -0.157 119.998 120.200 -0.075 0.000 2.085 220 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 220 E C 2.272 178.790 176.600 -0.138 0.000 0.994 220 E CA 1.614 57.968 56.400 -0.077 0.000 0.801 220 E CB -0.298 29.382 29.700 -0.034 0.000 0.743 220 E HN 0.484 nan 8.360 nan 0.000 0.453 221 V N 1.050 120.783 119.914 -0.301 0.000 2.287 221 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 221 V C 2.423 178.514 176.094 -0.006 0.000 1.053 221 V CA 2.056 64.225 62.300 -0.217 0.000 1.027 221 V CB -1.121 30.414 31.823 -0.480 0.000 0.646 221 V HN 0.418 nan 8.190 nan 0.000 0.447 222 G N -0.283 108.497 108.800 -0.033 0.000 2.469 222 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 222 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 222 G C 1.606 176.535 174.900 0.047 0.000 1.150 222 G CA 1.218 46.341 45.100 0.038 0.000 0.763 222 G HN 0.535 nan 8.290 nan 0.000 0.561 223 E N 0.094 120.300 120.200 0.010 0.000 2.072 223 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 223 E C 2.384 178.958 176.600 -0.043 0.000 0.985 223 E CA 1.222 57.623 56.400 0.003 0.000 0.801 223 E CB -0.323 29.376 29.700 -0.000 0.000 0.750 223 E HN 0.637 nan 8.360 nan 0.000 0.452 224 E N -0.020 120.123 120.200 -0.094 0.000 2.085 224 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 224 E C 1.226 177.573 176.600 -0.422 0.000 0.994 224 E CA 1.498 57.737 56.400 -0.268 0.000 0.801 224 E CB -0.335 29.160 29.700 -0.341 0.000 0.743 224 E HN 0.641 nan 8.360 nan 0.000 0.453 225 Y N 0.061 120.323 120.300 -0.063 0.000 2.493 225 Y HA 0.294 4.844 4.550 -0.000 0.000 0.275 225 Y C -0.103 175.784 175.900 -0.021 0.000 1.183 225 Y CA -0.075 57.989 58.100 -0.061 0.000 1.258 225 Y CB 0.156 38.548 38.460 -0.113 0.000 1.108 225 Y HN -0.137 nan 8.280 nan 0.000 0.521 226 K N 0.669 121.109 120.400 0.067 0.000 3.278 226 K HA -0.211 4.109 4.320 -0.000 0.000 0.270 226 K C -0.688 175.973 176.600 0.102 0.000 0.955 226 K CA 0.247 56.572 56.287 0.063 0.000 0.723 226 K CB -1.929 30.590 32.500 0.032 0.000 1.382 226 K HN 0.380 nan 8.250 nan 0.000 0.461 227 L N 0.852 122.146 121.223 0.119 0.000 2.439 227 L HA 0.159 4.499 4.340 -0.000 0.000 0.261 227 L C 1.253 178.193 176.870 0.118 0.000 1.153 227 L CA -0.910 54.004 54.840 0.124 0.000 0.808 227 L CB 0.466 42.601 42.059 0.128 0.000 1.126 227 L HN 0.173 nan 8.230 nan 0.000 0.460 228 Q N 1.118 120.987 119.800 0.116 0.000 2.392 228 Q HA 0.005 4.345 4.340 -0.000 0.000 0.262 228 Q C 0.621 176.703 176.000 0.136 0.000 1.003 228 Q CA 0.008 55.883 55.803 0.121 0.000 0.888 228 Q CB 0.479 29.278 28.738 0.102 0.000 1.260 228 Q HN 0.456 nan 8.270 nan 0.000 0.435 229 N N 1.815 120.615 118.700 0.167 0.000 2.104 229 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 229 N C 1.400 177.045 175.510 0.226 0.000 1.024 229 N CA 1.241 54.417 53.050 0.210 0.000 0.853 229 N CB 0.010 38.643 38.487 0.244 0.000 1.008 229 N HN 0.560 nan 8.380 nan 0.000 0.424 230 E N 0.449 120.725 120.200 0.128 0.000 2.097 230 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 230 E C 1.562 178.220 176.600 0.098 0.000 1.000 230 E CA 1.638 58.087 56.400 0.081 0.000 0.804 230 E CB -0.563 29.166 29.700 0.048 0.000 0.740 230 E HN 0.297 nan 8.360 nan 0.000 0.454 231 T N 1.213 115.825 114.554 0.097 0.000 2.746 231 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 231 T C 1.805 176.515 174.700 0.015 0.000 1.039 231 T CA 1.169 63.310 62.100 0.069 0.000 1.142 231 T CB -0.374 68.552 68.868 0.097 0.000 0.866 231 T HN 0.197 nan 8.240 nan 0.000 0.444 232 L N 0.377 121.628 121.223 0.045 0.000 1.989 232 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 232 L C 2.663 179.488 176.870 -0.076 0.000 1.071 232 L CA 1.828 56.659 54.840 -0.015 0.000 0.749 232 L CB -0.477 41.582 42.059 0.001 0.000 0.890 232 L HN 0.441 nan 8.230 nan 0.000 0.431 233 H N -0.302 118.724 119.070 -0.072 0.000 2.352 233 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 233 H C 2.397 177.611 175.328 -0.190 0.000 1.097 233 H CA 1.824 57.815 56.048 -0.094 0.000 1.311 233 H CB -0.001 29.725 29.762 -0.060 0.000 1.377 233 H HN 0.396 nan 8.280 nan 0.000 0.504 234 L N 0.164 121.295 121.223 -0.153 0.000 2.017 234 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 234 L C 2.993 179.306 176.870 -0.927 0.000 1.073 234 L CA 0.922 55.446 54.840 -0.526 0.000 0.745 234 L CB -0.475 41.297 42.059 -0.478 0.000 0.894 234 L HN 0.219 nan 8.230 nan 0.000 0.432 235 A N -0.414 122.072 122.820 -0.557 0.000 1.908 235 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 235 A C 2.302 179.744 177.584 -0.236 0.000 1.181 235 A CA 1.926 53.728 52.037 -0.392 0.000 0.627 235 A CB -0.848 18.059 19.000 -0.155 0.000 0.818 235 A HN 0.223 nan 8.150 nan 0.000 0.445 236 V N 1.278 121.084 119.914 -0.181 0.000 2.427 236 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 236 V C 2.513 178.577 176.094 -0.049 0.000 1.051 236 V CA 2.001 64.251 62.300 -0.083 0.000 1.048 236 V CB -0.996 30.773 31.823 -0.090 0.000 0.666 236 V HN 0.795 nan 8.190 nan 0.000 0.456 237 N N -0.057 118.576 118.700 -0.112 0.000 2.104 237 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 237 N C 1.968 177.536 175.510 0.097 0.000 1.024 237 N CA 1.832 54.868 53.050 -0.023 0.000 0.853 237 N CB -0.179 38.278 38.487 -0.051 0.000 1.008 237 N HN 0.477 nan 8.380 nan 0.000 0.424 238 Y N 1.422 121.702 120.300 -0.035 0.000 2.181 238 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 238 Y C 2.517 178.410 175.900 -0.011 0.000 1.146 238 Y CA 0.259 58.332 58.100 -0.044 0.000 1.164 238 Y CB -0.874 37.534 38.460 -0.087 0.000 0.982 238 Y HN 0.044 nan 8.280 nan 0.000 0.515 239 I N 0.052 120.702 120.570 0.132 0.000 2.142 239 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 239 I C 2.008 178.166 176.117 0.068 0.000 1.078 239 I CA 1.738 63.088 61.300 0.083 0.000 1.343 239 I CB -0.373 37.663 38.000 0.061 0.000 1.046 239 I HN 0.088 nan 8.210 nan 0.000 0.405 240 D N 0.517 120.952 120.400 0.058 0.000 2.178 240 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 240 D C 2.371 178.570 176.300 -0.168 0.000 0.980 240 D CA 1.099 55.094 54.000 -0.008 0.000 0.842 240 D CB -0.165 40.735 40.800 0.167 0.000 0.948 240 D HN 0.300 nan 8.370 nan 0.000 0.472 241 R N -0.554 119.931 120.500 -0.026 0.000 2.073 241 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 241 R C 2.216 178.469 176.300 -0.078 0.000 1.120 241 R CA 0.487 56.562 56.100 -0.042 0.000 0.967 241 R CB -0.365 29.952 30.300 0.027 0.000 0.862 241 R HN 0.143 nan 8.270 nan 0.000 0.436 242 F N 1.421 121.282 119.950 -0.149 0.000 2.075 242 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 242 F C 1.760 177.431 175.800 -0.216 0.000 1.113 242 F CA 1.505 59.415 58.000 -0.150 0.000 1.218 242 F CB -0.081 38.855 39.000 -0.107 0.000 0.984 242 F HN -0.101 nan 8.300 nan 0.000 0.472 243 L N -0.660 120.489 121.223 -0.123 0.000 2.362 243 L HA -0.160 4.180 4.340 -0.000 0.000 0.219 243 L C 2.267 178.735 176.870 -0.669 0.000 1.134 243 L CA 0.791 55.411 54.840 -0.366 0.000 0.807 243 L CB -0.774 41.040 42.059 -0.409 0.000 0.927 243 L HN 0.085 nan 8.230 nan 0.000 0.447 244 S N -0.537 114.765 115.700 -0.664 0.000 2.447 244 S HA -0.110 4.359 4.470 -0.000 0.000 0.233 244 S C 2.007 176.487 174.600 -0.201 0.000 1.006 244 S CA 1.439 59.416 58.200 -0.372 0.000 0.957 244 S CB 0.006 63.081 63.200 -0.208 0.000 0.773 244 S HN 0.663 nan 8.310 nan 0.000 0.507 245 S N -0.878 114.665 115.700 -0.262 0.000 2.593 245 S HA 0.362 4.832 4.470 -0.000 0.000 0.235 245 S C 0.313 174.756 174.600 -0.263 0.000 1.059 245 S CA -0.410 57.656 58.200 -0.223 0.000 0.953 245 S CB 0.198 63.266 63.200 -0.220 0.000 0.897 245 S HN 0.125 nan 8.310 nan 0.000 0.507 246 M N 2.644 122.015 119.600 -0.382 0.000 2.167 246 M HA 0.473 4.953 4.480 -0.000 0.000 0.333 246 M C -0.257 175.952 176.300 -0.153 0.000 1.030 246 M CA -0.286 54.794 55.300 -0.365 0.000 0.963 246 M CB 1.082 33.203 32.600 -0.799 0.000 1.589 246 M HN 0.172 nan 8.290 nan 0.000 0.431 247 S N 2.672 118.329 115.700 -0.071 0.000 2.516 247 S HA 0.422 4.892 4.470 -0.000 0.000 0.282 247 S C -0.424 174.202 174.600 0.043 0.000 1.286 247 S CA -0.311 57.890 58.200 0.002 0.000 1.066 247 S CB 0.098 63.299 63.200 0.002 0.000 0.884 247 S HN 0.505 nan 8.310 nan 0.000 0.491 248 V N 6.963 126.924 119.914 0.079 0.000 2.577 248 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 248 V C -0.066 176.076 176.094 0.079 0.000 1.042 248 V CA -0.835 61.526 62.300 0.102 0.000 0.872 248 V CB 1.792 33.707 31.823 0.154 0.000 0.998 248 V HN 0.794 nan 8.190 nan 0.000 0.423 249 L N 4.696 125.958 121.223 0.066 0.000 2.439 249 L HA 0.346 4.685 4.340 -0.000 0.000 0.269 249 L C 2.063 178.968 176.870 0.059 0.000 1.179 249 L CA -0.260 54.613 54.840 0.055 0.000 0.828 249 L CB 0.593 42.680 42.059 0.046 0.000 1.106 249 L HN 0.846 nan 8.230 nan 0.000 0.467 250 R N 1.973 122.503 120.500 0.050 0.000 2.103 250 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 250 R C 1.571 177.901 176.300 0.050 0.000 1.142 250 R CA 1.683 57.811 56.100 0.046 0.000 0.960 250 R CB -0.872 29.447 30.300 0.032 0.000 0.858 250 R HN 0.828 nan 8.270 nan 0.000 0.439 251 G N 0.681 109.513 108.800 0.053 0.000 2.559 251 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 251 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 251 G C 1.155 176.151 174.900 0.159 0.000 1.126 251 G CA 0.214 45.356 45.100 0.071 0.000 0.778 251 G HN 0.186 nan 8.290 nan 0.000 0.543 252 K N -0.450 120.022 120.400 0.120 0.000 2.374 252 K HA 0.263 4.583 4.320 -0.000 0.000 0.202 252 K C 1.868 178.480 176.600 0.019 0.000 1.040 252 K CA -0.386 55.952 56.287 0.084 0.000 1.085 252 K CB 0.237 32.759 32.500 0.037 0.000 0.873 252 K HN 0.296 nan 8.250 nan 0.000 0.539 253 L N 1.967 123.223 121.223 0.056 0.000 2.046 253 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 253 L C 2.349 179.233 176.870 0.024 0.000 1.077 253 L CA 1.931 56.795 54.840 0.041 0.000 0.747 253 L CB -0.335 41.763 42.059 0.065 0.000 0.896 253 L HN 0.218 nan 8.230 nan 0.000 0.432 254 Q N -1.191 118.644 119.800 0.059 0.000 2.170 254 Q HA -0.226 4.114 4.340 -0.000 0.000 0.203 254 Q C 2.204 178.214 176.000 0.017 0.000 0.976 254 Q CA 1.726 57.566 55.803 0.062 0.000 0.858 254 Q CB -0.188 28.563 28.738 0.021 0.000 0.907 254 Q HN 0.530 nan 8.270 nan 0.000 0.433 255 L N -0.194 120.862 121.223 -0.277 0.000 2.056 255 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 255 L C 2.078 178.743 176.870 -0.341 0.000 1.078 255 L CA 1.360 55.805 54.840 -0.659 0.000 0.749 255 L CB -0.535 40.849 42.059 -1.126 0.000 0.901 255 L HN 0.063 nan 8.230 nan 0.000 0.433 256 V N 0.137 119.882 119.914 -0.281 0.000 2.287 256 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 256 V C 2.616 178.583 176.094 -0.211 0.000 1.053 256 V CA 1.893 63.983 62.300 -0.351 0.000 1.027 256 V CB -1.658 29.944 31.823 -0.368 0.000 0.646 256 V HN 0.628 nan 8.190 nan 0.000 0.447 257 G N -0.724 108.046 108.800 -0.050 0.000 2.418 257 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 257 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 257 G C 1.694 176.653 174.900 0.099 0.000 1.158 257 G CA 1.533 46.678 45.100 0.073 0.000 0.771 257 G HN 0.472 nan 8.290 nan 0.000 0.545 258 T N 1.675 116.314 114.554 0.141 0.000 2.708 258 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 258 T C 2.839 177.467 174.700 -0.120 0.000 1.037 258 T CA 1.618 63.803 62.100 0.143 0.000 1.146 258 T CB -0.433 68.566 68.868 0.219 0.000 0.865 258 T HN 0.367 nan 8.240 nan 0.000 0.435 259 A N 1.452 124.170 122.820 -0.171 0.000 1.902 259 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 259 A C 2.641 180.096 177.584 -0.216 0.000 1.181 259 A CA 1.906 53.802 52.037 -0.235 0.000 0.623 259 A CB -1.118 17.734 19.000 -0.247 0.000 0.818 259 A HN 0.512 nan 8.150 nan 0.000 0.443 260 A N -1.214 121.516 122.820 -0.150 0.000 1.902 260 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 260 A C 2.168 179.742 177.584 -0.017 0.000 1.181 260 A CA 2.225 54.252 52.037 -0.017 0.000 0.623 260 A CB -0.440 18.568 19.000 0.013 0.000 0.818 260 A HN 0.524 nan 8.150 nan 0.000 0.443 261 M N -0.964 118.567 119.600 -0.114 0.000 2.200 261 M HA 0.020 4.500 4.480 -0.000 0.000 0.265 261 M C 1.824 177.917 176.300 -0.345 0.000 1.066 261 M CA 1.241 56.465 55.300 -0.127 0.000 1.127 261 M CB -0.477 32.117 32.600 -0.009 0.000 1.379 261 M HN 0.385 nan 8.290 nan 0.000 0.420 262 L N -0.257 120.515 121.223 -0.752 0.000 2.017 262 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 262 L C 1.977 178.673 176.870 -0.290 0.000 1.073 262 L CA 1.909 56.203 54.840 -0.909 0.000 0.745 262 L CB -0.820 40.708 42.059 -0.885 0.000 0.894 262 L HN 0.380 nan 8.230 nan 0.000 0.432 263 L N -0.461 120.667 121.223 -0.159 0.000 2.017 263 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 263 L C 2.727 179.700 176.870 0.171 0.000 1.073 263 L CA 1.308 56.144 54.840 -0.007 0.000 0.745 263 L CB -0.990 41.032 42.059 -0.061 0.000 0.894 263 L HN 0.411 nan 8.230 nan 0.000 0.432 264 A N -0.561 122.395 122.820 0.227 0.000 1.908 264 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 264 A C 2.496 180.196 177.584 0.193 0.000 1.181 264 A CA 2.278 54.442 52.037 0.212 0.000 0.627 264 A CB -0.663 18.325 19.000 -0.020 0.000 0.818 264 A HN 0.416 nan 8.150 nan 0.000 0.445 265 S N -0.244 115.532 115.700 0.128 0.000 2.356 265 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 265 S C 1.939 176.624 174.600 0.142 0.000 1.032 265 S CA 1.595 59.888 58.200 0.154 0.000 1.005 265 S CB -0.270 63.067 63.200 0.229 0.000 0.867 265 S HN 0.630 nan 8.310 nan 0.000 0.449 266 K N 0.245 120.718 120.400 0.121 0.000 2.103 266 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 266 K C 1.857 178.533 176.600 0.126 0.000 1.048 266 K CA 1.444 57.793 56.287 0.103 0.000 0.930 266 K CB -0.289 32.258 32.500 0.078 0.000 0.716 266 K HN 0.340 nan 8.250 nan 0.000 0.444 267 F N 1.511 121.491 119.950 0.049 0.000 2.113 267 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 267 F C 2.254 178.078 175.800 0.039 0.000 1.103 267 F CA 1.538 59.572 58.000 0.056 0.000 1.248 267 F CB 0.211 39.276 39.000 0.108 0.000 0.999 267 F HN -0.072 nan 8.300 nan 0.000 0.475 268 E N -0.062 120.255 120.200 0.195 0.000 2.290 268 E HA 0.055 4.405 4.350 -0.000 0.000 0.197 268 E C 0.137 176.752 176.600 0.025 0.000 0.948 268 E CA 0.172 56.642 56.400 0.118 0.000 0.895 268 E CB -0.005 29.837 29.700 0.236 0.000 0.865 268 E HN 0.218 nan 8.360 nan 0.000 0.486 269 E N 0.410 120.635 120.200 0.042 0.000 2.301 269 E HA 0.140 4.490 4.350 -0.000 0.000 0.275 269 E C 1.159 177.718 176.600 -0.069 0.000 1.030 269 E CA -0.206 56.206 56.400 0.020 0.000 0.852 269 E CB 1.359 31.108 29.700 0.081 0.000 1.060 269 E HN 0.171 nan 8.360 nan 0.000 0.401 270 I N 1.131 121.609 120.570 -0.152 0.000 2.202 270 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 270 I C 0.293 176.091 176.117 -0.531 0.000 1.091 270 I CA 1.317 62.376 61.300 -0.401 0.000 1.368 270 I CB -0.015 37.643 38.000 -0.571 0.000 1.058 270 I HN 0.382 nan 8.210 nan 0.000 0.410 271 Y N 1.520 121.838 120.300 0.031 0.000 2.805 271 Y HA 0.390 4.940 4.550 -0.000 0.000 0.339 271 Y C -2.307 173.624 175.900 0.051 0.000 1.012 271 Y CA -3.299 54.823 58.100 0.036 0.000 1.262 271 Y CB -0.350 38.128 38.460 0.031 0.000 1.100 271 Y HN -0.045 nan 8.280 nan 0.000 0.559 272 P HA 0.190 nan 4.420 nan 0.000 0.271 272 P C -2.533 174.854 177.300 0.144 0.000 1.218 272 P CA -1.391 61.807 63.100 0.164 0.000 0.780 272 P CB 0.563 32.357 31.700 0.157 0.000 0.901 273 P HA 0.114 nan 4.420 nan 0.000 0.268 273 P C 0.097 177.428 177.300 0.051 0.000 1.208 273 P CA 0.185 63.213 63.100 -0.119 0.000 0.777 273 P CB 0.421 31.665 31.700 -0.759 0.000 0.875 274 E N 0.110 120.315 120.200 0.008 0.000 2.392 274 E HA 0.018 4.368 4.350 -0.000 0.000 0.259 274 E C 1.195 177.897 176.600 0.170 0.000 1.108 274 E CA -0.504 55.948 56.400 0.087 0.000 0.916 274 E CB 0.515 30.246 29.700 0.051 0.000 0.989 274 E HN 0.097 nan 8.360 nan 0.000 0.432 275 V N 2.225 122.255 119.914 0.193 0.000 2.392 275 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 275 V C 1.997 178.217 176.094 0.211 0.000 1.059 275 V CA 2.340 64.780 62.300 0.234 0.000 1.051 275 V CB -0.772 31.130 31.823 0.132 0.000 0.658 275 V HN 0.826 nan 8.190 nan 0.000 0.455 276 A N -0.287 122.614 122.820 0.135 0.000 1.940 276 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 276 A C 2.173 179.836 177.584 0.132 0.000 1.176 276 A CA 1.943 54.053 52.037 0.122 0.000 0.631 276 A CB -0.438 18.609 19.000 0.079 0.000 0.814 276 A HN 0.655 nan 8.150 nan 0.000 0.446 277 E N -1.097 119.129 120.200 0.043 0.000 2.051 277 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 277 E C 1.647 178.209 176.600 -0.063 0.000 0.991 277 E CA 1.333 57.705 56.400 -0.047 0.000 0.799 277 E CB -0.324 29.186 29.700 -0.317 0.000 0.748 277 E HN 0.694 nan 8.360 nan 0.000 0.449 278 F N 0.510 120.463 119.950 0.006 0.000 2.171 278 F HA -0.186 4.340 4.527 -0.000 0.000 0.300 278 F C 2.291 178.189 175.800 0.163 0.000 1.090 278 F CA 0.706 58.738 58.000 0.054 0.000 1.293 278 F CB -0.537 38.470 39.000 0.012 0.000 1.013 278 F HN -0.118 nan 8.300 nan 0.000 0.486 279 V N -0.837 119.268 119.914 0.318 0.000 2.295 279 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 279 V C 2.092 178.342 176.094 0.261 0.000 1.049 279 V CA 1.998 64.458 62.300 0.267 0.000 1.024 279 V CB -0.982 30.967 31.823 0.210 0.000 0.648 279 V HN 0.387 nan 8.190 nan 0.000 0.447 280 Y N 1.768 122.154 120.300 0.143 0.000 2.165 280 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 280 Y C 2.242 178.247 175.900 0.175 0.000 1.155 280 Y CA 2.262 60.441 58.100 0.131 0.000 1.164 280 Y CB -0.338 38.188 38.460 0.111 0.000 0.978 280 Y HN 0.423 nan 8.280 nan 0.000 0.513 281 I N -1.668 119.038 120.570 0.225 0.000 2.830 281 I HA -0.069 4.101 4.170 -0.000 0.000 0.263 281 I C 1.890 178.215 176.117 0.346 0.000 1.230 281 I CA 1.522 62.972 61.300 0.251 0.000 1.480 281 I CB -0.939 37.291 38.000 0.382 0.000 1.095 281 I HN 0.255 nan 8.210 nan 0.000 0.455 282 T N -2.920 111.796 114.554 0.270 0.000 3.160 282 T HA -0.041 4.309 4.350 -0.000 0.000 0.257 282 T C 0.892 175.553 174.700 -0.064 0.000 1.147 282 T CA 0.284 62.453 62.100 0.115 0.000 1.064 282 T CB -0.672 68.305 68.868 0.181 0.000 0.949 282 T HN 0.534 nan 8.240 nan 0.000 0.526 283 D N 2.380 122.714 120.400 -0.109 0.000 2.689 283 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 283 D C -0.722 175.505 176.300 -0.122 0.000 1.148 283 D CA 1.059 54.948 54.000 -0.185 0.000 0.656 283 D CB -1.348 39.352 40.800 -0.167 0.000 1.050 283 D HN 0.604 nan 8.370 nan 0.000 0.426 284 D N -1.972 118.389 120.400 -0.064 0.000 2.911 284 D HA -0.188 4.452 4.640 -0.000 0.000 0.227 284 D C 1.171 177.405 176.300 -0.110 0.000 1.164 284 D CA 1.394 55.374 54.000 -0.034 0.000 0.782 284 D CB -1.704 39.090 40.800 -0.009 0.000 1.094 284 D HN 0.415 nan 8.370 nan 0.000 0.425 285 T N -1.658 112.764 114.554 -0.220 0.000 2.788 285 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 285 T C 0.712 175.089 174.700 -0.538 0.000 1.044 285 T CA 1.254 63.062 62.100 -0.487 0.000 1.139 285 T CB 0.012 68.400 68.868 -0.800 0.000 0.867 285 T HN 0.313 nan 8.240 nan 0.000 0.454 286 Y N 0.599 120.900 120.300 0.002 0.000 2.570 286 Y HA 0.488 5.038 4.550 -0.000 0.000 0.345 286 Y C 0.612 176.531 175.900 0.031 0.000 1.014 286 Y CA -1.963 56.145 58.100 0.013 0.000 1.063 286 Y CB 0.919 39.388 38.460 0.015 0.000 1.272 286 Y HN -0.093 nan 8.280 nan 0.000 0.477 287 T N -2.458 112.216 114.554 0.201 0.000 2.874 287 T HA 0.226 4.576 4.350 -0.000 0.000 0.281 287 T C 1.116 175.889 174.700 0.122 0.000 0.994 287 T CA -0.741 61.436 62.100 0.129 0.000 1.015 287 T CB 1.355 70.276 68.868 0.088 0.000 1.028 287 T HN 0.798 nan 8.240 nan 0.000 0.523 288 K N 0.887 121.348 120.400 0.102 0.000 2.074 288 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 288 K C 2.163 178.798 176.600 0.058 0.000 1.048 288 K CA 1.497 57.836 56.287 0.087 0.000 0.926 288 K CB -0.165 32.384 32.500 0.081 0.000 0.713 288 K HN 0.615 nan 8.250 nan 0.000 0.444 289 K N 0.291 120.721 120.400 0.050 0.000 2.063 289 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 289 K C 2.376 178.986 176.600 0.016 0.000 1.048 289 K CA 1.894 58.199 56.287 0.030 0.000 0.928 289 K CB -0.075 32.441 32.500 0.027 0.000 0.713 289 K HN 0.333 nan 8.250 nan 0.000 0.442 290 Q N 0.222 120.038 119.800 0.027 0.000 2.084 290 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 290 Q C 2.157 178.125 176.000 -0.053 0.000 0.978 290 Q CA 1.263 57.064 55.803 -0.004 0.000 0.844 290 Q CB 0.042 28.800 28.738 0.034 0.000 0.898 290 Q HN 0.107 nan 8.270 nan 0.000 0.426 291 V N 0.622 120.521 119.914 -0.026 0.000 2.343 291 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 291 V C 2.060 178.121 176.094 -0.056 0.000 1.051 291 V CA 1.213 63.481 62.300 -0.054 0.000 1.036 291 V CB -0.369 31.463 31.823 0.016 0.000 0.654 291 V HN 0.295 nan 8.190 nan 0.000 0.451 292 L N -0.400 120.812 121.223 -0.018 0.000 2.109 292 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 292 L C 2.547 179.414 176.870 -0.005 0.000 1.086 292 L CA 1.668 56.503 54.840 -0.008 0.000 0.760 292 L CB -1.060 41.008 42.059 0.015 0.000 0.910 292 L HN 0.237 nan 8.230 nan 0.000 0.437 293 R N -1.547 118.941 120.500 -0.021 0.000 2.081 293 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 293 R C 2.129 178.414 176.300 -0.024 0.000 1.131 293 R CA 1.531 57.612 56.100 -0.032 0.000 0.960 293 R CB -0.432 29.840 30.300 -0.047 0.000 0.856 293 R HN 0.228 nan 8.270 nan 0.000 0.436 294 M N 1.394 120.952 119.600 -0.069 0.000 2.159 294 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 294 M C 1.963 178.190 176.300 -0.121 0.000 1.063 294 M CA 1.658 56.888 55.300 -0.116 0.000 1.110 294 M CB -0.272 32.205 32.600 -0.206 0.000 1.374 294 M HN 0.088 nan 8.290 nan 0.000 0.411 295 E N -1.324 118.814 120.200 -0.104 0.000 2.049 295 E HA -0.335 4.015 4.350 -0.000 0.000 0.198 295 E C 2.067 178.609 176.600 -0.097 0.000 1.007 295 E CA 1.994 58.321 56.400 -0.122 0.000 0.809 295 E CB -0.438 29.203 29.700 -0.099 0.000 0.749 295 E HN 0.793 nan 8.360 nan 0.000 0.450 296 H N -0.417 118.580 119.070 -0.122 0.000 2.319 296 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 296 H C 2.187 177.451 175.328 -0.106 0.000 1.092 296 H CA 1.754 57.738 56.048 -0.106 0.000 1.302 296 H CB -0.079 29.658 29.762 -0.042 0.000 1.373 296 H HN 0.235 nan 8.280 nan 0.000 0.497 297 L N 0.063 121.379 121.223 0.154 0.000 2.046 297 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 297 L C 2.311 179.259 176.870 0.129 0.000 1.077 297 L CA 1.279 56.210 54.840 0.152 0.000 0.747 297 L CB -0.689 41.464 42.059 0.157 0.000 0.896 297 L HN 0.257 nan 8.230 nan 0.000 0.432 298 V N -0.378 119.545 119.914 0.015 0.000 2.343 298 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 298 V C 2.588 178.586 176.094 -0.160 0.000 1.051 298 V CA 2.035 64.327 62.300 -0.014 0.000 1.036 298 V CB -0.579 31.096 31.823 -0.246 0.000 0.654 298 V HN 0.435 nan 8.190 nan 0.000 0.451 299 L N -0.045 120.960 121.223 -0.363 0.000 2.012 299 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 299 L C 2.604 179.103 176.870 -0.617 0.000 1.073 299 L CA 2.235 56.637 54.840 -0.729 0.000 0.748 299 L CB -0.677 40.682 42.059 -1.166 0.000 0.891 299 L HN 0.345 nan 8.230 nan 0.000 0.431 300 K N 0.151 120.347 120.400 -0.340 0.000 2.032 300 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 300 K C 1.981 178.546 176.600 -0.058 0.000 1.048 300 K CA 1.851 58.076 56.287 -0.104 0.000 0.927 300 K CB -0.109 32.400 32.500 0.016 0.000 0.712 300 K HN 0.085 nan 8.250 nan 0.000 0.441 301 V N 1.645 121.531 119.914 -0.048 0.000 2.427 301 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 301 V C 2.087 178.135 176.094 -0.077 0.000 1.051 301 V CA 1.431 63.687 62.300 -0.073 0.000 1.048 301 V CB -0.268 31.472 31.823 -0.139 0.000 0.666 301 V HN 0.342 nan 8.190 nan 0.000 0.456 302 L N 0.822 121.992 121.223 -0.088 0.000 2.599 302 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 302 L C 1.302 178.128 176.870 -0.074 0.000 1.141 302 L CA 0.744 55.521 54.840 -0.105 0.000 0.877 302 L CB -1.128 40.816 42.059 -0.191 0.000 1.009 302 L HN 0.666 nan 8.230 nan 0.000 0.447 303 T N -3.392 111.145 114.554 -0.028 0.000 3.708 303 T HA -0.331 4.019 4.350 -0.000 0.000 0.375 303 T C 0.420 175.268 174.700 0.247 0.000 0.763 303 T CA 0.705 62.877 62.100 0.120 0.000 1.915 303 T CB -2.754 66.163 68.868 0.082 0.000 1.783 303 T HN 0.408 nan 8.240 nan 0.000 0.734 304 F N -1.364 118.516 119.950 -0.115 0.000 3.021 304 F HA -0.180 4.347 4.527 0.000 0.000 0.294 304 F C 0.647 176.372 175.800 -0.125 0.000 0.761 304 F CA 1.131 59.056 58.000 -0.124 0.000 1.102 304 F CB -1.476 37.473 39.000 -0.084 0.000 1.380 304 F HN 0.492 nan 8.300 nan 0.000 0.387 305 D N 2.040 122.433 120.400 -0.011 0.000 2.517 305 D HA 0.277 4.917 4.640 -0.000 0.000 0.220 305 D C 1.183 177.393 176.300 -0.149 0.000 1.158 305 D CA -0.000 53.978 54.000 -0.036 0.000 0.992 305 D CB 0.383 41.175 40.800 -0.013 0.000 1.058 305 D HN 0.353 nan 8.370 nan 0.000 0.516 306 L N 0.302 121.398 121.223 -0.212 0.000 2.590 306 L HA 0.179 4.519 4.340 -0.000 0.000 0.227 306 L C 1.363 177.943 176.870 -0.483 0.000 1.099 306 L CA 0.069 54.651 54.840 -0.429 0.000 0.872 306 L CB 0.304 42.025 42.059 -0.564 0.000 1.088 306 L HN 0.144 nan 8.230 nan 0.000 0.479 307 A N 1.392 124.028 122.820 -0.307 0.000 3.118 307 A HA 0.564 4.884 4.320 -0.000 0.000 0.256 307 A C 0.654 178.198 177.584 -0.067 0.000 1.667 307 A CA -0.156 51.762 52.037 -0.197 0.000 1.338 307 A CB -0.647 18.469 19.000 0.194 0.000 1.127 307 A HN 0.203 nan 8.150 nan 0.000 0.634 308 A N 2.044 124.814 122.820 -0.083 0.000 2.331 308 A HA 0.682 5.002 4.320 -0.000 0.000 0.283 308 A C -2.611 174.955 177.584 -0.031 0.000 1.142 308 A CA -1.659 50.365 52.037 -0.023 0.000 0.812 308 A CB 0.100 19.120 19.000 0.033 0.000 1.074 308 A HN 0.423 nan 8.150 nan 0.000 0.497 309 P HA 0.248 nan 4.420 nan 0.000 0.268 309 P C 0.043 177.363 177.300 0.034 0.000 1.205 309 P CA 0.268 63.347 63.100 -0.035 0.000 0.771 309 P CB 0.855 32.567 31.700 0.020 0.000 0.858 310 T N -1.796 112.757 114.554 -0.000 0.000 2.926 310 T HA 0.293 4.643 4.350 -0.000 0.000 0.289 310 T C 1.089 175.833 174.700 0.073 0.000 1.054 310 T CA -0.767 61.356 62.100 0.039 0.000 1.015 310 T CB 0.564 69.410 68.868 -0.037 0.000 1.167 310 T HN -0.034 nan 8.240 nan 0.000 0.526 311 V N 1.472 121.424 119.914 0.063 0.000 2.332 311 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 311 V C 2.815 178.806 176.094 -0.172 0.000 1.055 311 V CA 2.541 64.852 62.300 0.019 0.000 1.038 311 V CB -1.302 30.560 31.823 0.065 0.000 0.651 311 V HN 1.008 nan 8.190 nan 0.000 0.450 312 N N 0.112 118.538 118.700 -0.457 0.000 2.104 312 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 312 N C 1.910 177.230 175.510 -0.317 0.000 1.024 312 N CA 1.862 54.645 53.050 -0.445 0.000 0.853 312 N CB -0.207 37.925 38.487 -0.592 0.000 1.008 312 N HN 0.573 nan 8.380 nan 0.000 0.424 313 Q N -1.455 118.176 119.800 -0.282 0.000 2.124 313 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 313 Q C 1.559 177.274 176.000 -0.474 0.000 0.977 313 Q CA 1.266 56.863 55.803 -0.343 0.000 0.850 313 Q CB -0.139 28.381 28.738 -0.364 0.000 0.901 313 Q HN 0.439 nan 8.270 nan 0.000 0.429 314 F N 0.227 119.956 119.950 -0.368 0.000 2.163 314 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 314 F C 1.973 177.186 175.800 -0.978 0.000 1.094 314 F CA 0.817 58.458 58.000 -0.598 0.000 1.290 314 F CB -0.237 38.451 39.000 -0.519 0.000 1.017 314 F HN 0.013 nan 8.300 nan 0.000 0.483 315 L N -0.858 120.006 121.223 -0.599 0.000 2.012 315 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 315 L C 2.493 178.613 176.870 -1.251 0.000 1.073 315 L CA 1.741 56.082 54.840 -0.833 0.000 0.748 315 L CB -1.003 40.678 42.059 -0.630 0.000 0.891 315 L HN 0.132 nan 8.230 nan 0.000 0.431 316 T N -0.933 113.112 114.554 -0.848 0.000 2.759 316 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 316 T C 1.869 176.363 174.700 -0.343 0.000 1.042 316 T CA 1.454 63.218 62.100 -0.559 0.000 1.140 316 T CB -0.039 68.655 68.868 -0.291 0.000 0.864 316 T HN 0.410 nan 8.240 nan 0.000 0.455 317 Q N -0.621 118.972 119.800 -0.343 0.000 2.079 317 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 317 Q C 2.106 178.095 176.000 -0.017 0.000 0.974 317 Q CA 1.335 57.038 55.803 -0.167 0.000 0.840 317 Q CB -0.231 28.431 28.738 -0.127 0.000 0.898 317 Q HN 0.549 nan 8.270 nan 0.000 0.430 318 Y N -0.433 119.690 120.300 -0.295 0.000 2.274 318 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 318 Y C 1.994 177.626 175.900 -0.448 0.000 1.145 318 Y CA 0.265 58.084 58.100 -0.468 0.000 1.203 318 Y CB -0.690 37.399 38.460 -0.618 0.000 0.984 318 Y HN 0.108 nan 8.280 nan 0.000 0.533 319 F N -0.282 119.523 119.950 -0.242 0.000 2.250 319 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 319 F C 2.129 177.937 175.800 0.013 0.000 1.077 319 F CA 0.477 58.405 58.000 -0.120 0.000 1.348 319 F CB -1.453 37.547 39.000 -0.000 0.000 1.040 319 F HN 0.064 nan 8.300 nan 0.000 0.509 320 L N -0.994 120.368 121.223 0.232 0.000 2.450 320 L HA -0.187 4.153 4.340 -0.000 0.000 0.224 320 L C 1.815 178.730 176.870 0.074 0.000 1.149 320 L CA 0.944 55.878 54.840 0.157 0.000 0.816 320 L CB -0.699 41.441 42.059 0.135 0.000 0.932 320 L HN 0.294 nan 8.230 nan 0.000 0.449 321 H N -0.799 118.289 119.070 0.030 0.000 2.551 321 H HA 0.160 4.716 4.556 -0.000 0.000 0.271 321 H C 0.463 175.854 175.328 0.105 0.000 0.984 321 H CA -0.247 55.813 56.048 0.021 0.000 1.164 321 H CB 0.472 30.190 29.762 -0.073 0.000 1.437 321 H HN 0.462 nan 8.280 nan 0.000 0.550 322 Q N 1.237 121.189 119.800 0.254 0.000 2.421 322 Q HA 0.118 4.458 4.340 -0.000 0.000 0.255 322 Q C -0.194 175.877 176.000 0.119 0.000 1.013 322 Q CA 0.531 56.477 55.803 0.239 0.000 0.895 322 Q CB 0.857 29.730 28.738 0.225 0.000 1.271 322 Q HN 0.296 nan 8.270 nan 0.000 0.460 323 Q N 2.244 122.099 119.800 0.093 0.000 2.786 323 Q HA 0.292 4.632 4.340 -0.000 0.000 0.240 323 Q C -2.290 173.730 176.000 0.035 0.000 0.928 323 Q CA -1.227 54.606 55.803 0.049 0.000 0.721 323 Q CB 1.355 30.116 28.738 0.039 0.000 1.318 323 Q HN 0.489 nan 8.270 nan 0.000 0.474 324 P HA 0.523 nan 4.420 nan 0.000 0.310 324 P C -0.950 176.369 177.300 0.032 0.000 1.309 324 P CA -0.668 62.447 63.100 0.025 0.000 0.769 324 P CB 0.611 32.318 31.700 0.011 0.000 1.327 325 A N 1.043 123.879 122.820 0.026 0.000 2.520 325 A HA 0.219 4.539 4.320 -0.000 0.000 0.245 325 A C 0.354 177.927 177.584 -0.019 0.000 1.072 325 A CA 0.002 52.049 52.037 0.017 0.000 0.761 325 A CB -0.855 18.154 19.000 0.016 0.000 1.004 325 A HN 0.580 nan 8.150 nan 0.000 0.499 326 N N 1.906 120.579 118.700 -0.045 0.000 2.399 326 N HA 0.178 4.918 4.740 -0.000 0.000 0.284 326 N C 0.450 175.864 175.510 -0.160 0.000 1.025 326 N CA -0.535 52.464 53.050 -0.084 0.000 0.885 326 N CB 1.594 40.044 38.487 -0.061 0.000 1.339 326 N HN 0.498 nan 8.380 nan 0.000 0.487 327 C N 2.792 121.959 119.300 -0.223 0.000 2.440 327 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 327 C C 2.358 177.086 174.990 -0.436 0.000 1.295 327 C CA 0.567 59.342 59.018 -0.405 0.000 1.738 327 C CB -0.344 27.004 27.740 -0.653 0.000 1.987 327 C HN 0.722 nan 8.230 nan 0.000 0.492 328 K N 0.481 120.701 120.400 -0.299 0.000 2.057 328 K HA -0.113 4.206 4.320 -0.000 0.000 0.207 328 K C 1.897 178.455 176.600 -0.069 0.000 1.049 328 K CA 1.200 57.403 56.287 -0.140 0.000 0.931 328 K CB -0.286 32.169 32.500 -0.075 0.000 0.714 328 K HN 0.347 nan 8.250 nan 0.000 0.440 329 V N 1.912 121.770 119.914 -0.093 0.000 2.261 329 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 329 V C 2.079 178.121 176.094 -0.086 0.000 1.047 329 V CA 1.782 64.047 62.300 -0.059 0.000 1.015 329 V CB -0.452 31.340 31.823 -0.052 0.000 0.642 329 V HN 0.342 nan 8.190 nan 0.000 0.446 330 E N 0.264 120.282 120.200 -0.304 0.000 2.023 330 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 330 E C 2.437 179.013 176.600 -0.040 0.000 1.003 330 E CA 1.831 57.839 56.400 -0.654 0.000 0.809 330 E CB -0.323 28.940 29.700 -0.728 0.000 0.755 330 E HN 0.498 nan 8.360 nan 0.000 0.449 331 S N 0.930 116.696 115.700 0.110 0.000 2.383 331 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 331 S C 1.912 176.700 174.600 0.314 0.000 1.030 331 S CA 0.792 59.212 58.200 0.366 0.000 1.002 331 S CB -0.213 63.289 63.200 0.502 0.000 0.829 331 S HN 0.138 nan 8.310 nan 0.000 0.467 332 L N 1.788 123.122 121.223 0.186 0.000 2.093 332 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 332 L C 2.309 179.264 176.870 0.142 0.000 1.085 332 L CA 1.740 56.669 54.840 0.148 0.000 0.755 332 L CB -1.068 41.046 42.059 0.092 0.000 0.904 332 L HN 0.227 nan 8.230 nan 0.000 0.435 333 A N -0.545 122.400 122.820 0.207 0.000 1.902 333 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 333 A C 2.267 179.983 177.584 0.221 0.000 1.181 333 A CA 2.216 54.423 52.037 0.284 0.000 0.623 333 A CB -0.566 18.799 19.000 0.609 0.000 0.818 333 A HN 0.535 nan 8.150 nan 0.000 0.443 334 M N -1.950 117.828 119.600 0.296 0.000 2.117 334 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 334 M C 2.127 178.381 176.300 -0.078 0.000 1.065 334 M CA 1.842 57.274 55.300 0.220 0.000 1.114 334 M CB -0.494 32.352 32.600 0.409 0.000 1.361 334 M HN 0.560 nan 8.290 nan 0.000 0.408 335 F N 1.546 121.166 119.950 -0.551 0.000 2.069 335 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 335 F C 1.819 177.286 175.800 -0.555 0.000 1.113 335 F CA 1.696 59.033 58.000 -1.105 0.000 1.214 335 F CB -0.471 37.929 39.000 -1.000 0.000 0.978 335 F HN -0.038 nan 8.300 nan 0.000 0.474 336 L N 0.133 121.000 121.223 -0.592 0.000 2.046 336 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 336 L C 2.865 179.473 176.870 -0.435 0.000 1.077 336 L CA 1.324 55.791 54.840 -0.620 0.000 0.747 336 L CB -1.632 40.197 42.059 -0.384 0.000 0.896 336 L HN 0.364 nan 8.230 nan 0.000 0.432 337 G N -0.648 108.013 108.800 -0.232 0.000 2.442 337 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 337 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 337 G C 1.498 176.319 174.900 -0.131 0.000 1.141 337 G CA 0.804 45.834 45.100 -0.116 0.000 0.763 337 G HN 0.400 nan 8.290 nan 0.000 0.554 338 E N -0.251 119.827 120.200 -0.203 0.000 2.072 338 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 338 E C 2.592 178.982 176.600 -0.350 0.000 0.982 338 E CA 0.221 56.476 56.400 -0.240 0.000 0.803 338 E CB -0.148 29.449 29.700 -0.171 0.000 0.755 338 E HN 0.418 nan 8.360 nan 0.000 0.453 339 L N 0.847 121.769 121.223 -0.502 0.000 2.043 339 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 339 L C 2.712 179.326 176.870 -0.426 0.000 1.075 339 L CA 1.510 56.058 54.840 -0.486 0.000 0.752 339 L CB -0.779 40.914 42.059 -0.611 0.000 0.891 339 L HN 0.267 nan 8.230 nan 0.000 0.432 340 S N 0.218 115.584 115.700 -0.557 0.000 2.400 340 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 340 S C 1.924 176.349 174.600 -0.293 0.000 1.025 340 S CA 1.040 58.777 58.200 -0.772 0.000 0.993 340 S CB -0.713 61.957 63.200 -0.884 0.000 0.808 340 S HN 0.420 nan 8.310 nan 0.000 0.478 341 L N 0.526 121.610 121.223 -0.232 0.000 2.191 341 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 341 L C 2.454 179.289 176.870 -0.060 0.000 1.103 341 L CA 0.825 55.580 54.840 -0.142 0.000 0.769 341 L CB -0.619 41.295 42.059 -0.242 0.000 0.908 341 L HN 0.342 nan 8.230 nan 0.000 0.438 342 I N -0.623 119.899 120.570 -0.079 0.000 2.353 342 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 342 I C 0.381 176.546 176.117 0.081 0.000 1.119 342 I CA 1.221 62.508 61.300 -0.022 0.000 1.417 342 I CB -0.604 37.319 38.000 -0.129 0.000 1.078 342 I HN 0.197 nan 8.210 nan 0.000 0.421 343 D N 1.316 121.803 120.400 0.146 0.000 2.477 343 D HA 0.364 5.004 4.640 -0.000 0.000 0.239 343 D C 1.187 177.608 176.300 0.201 0.000 1.102 343 D CA -0.011 54.118 54.000 0.215 0.000 0.901 343 D CB 1.801 42.789 40.800 0.312 0.000 1.026 343 D HN -0.001 nan 8.370 nan 0.000 0.515 344 A N 2.269 125.149 122.820 0.100 0.000 1.940 344 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 344 A C 1.051 178.625 177.584 -0.017 0.000 1.176 344 A CA 1.193 53.255 52.037 0.043 0.000 0.631 344 A CB -0.034 18.940 19.000 -0.043 0.000 0.814 344 A HN 0.400 nan 8.150 nan 0.000 0.446 345 D N -1.157 119.219 120.400 -0.040 0.000 2.373 345 D HA 0.376 5.016 4.640 -0.000 0.000 0.227 345 D C -1.985 174.247 176.300 -0.114 0.000 1.091 345 D CA -2.187 51.754 54.000 -0.099 0.000 0.840 345 D CB 1.455 42.199 40.800 -0.094 0.000 1.060 345 D HN 0.096 nan 8.370 nan 0.000 0.502 346 P HA 0.062 nan 4.420 nan 0.000 0.275 346 P C 0.537 177.635 177.300 -0.338 0.000 1.310 346 P CA 0.057 62.945 63.100 -0.354 0.000 0.904 346 P CB 0.131 31.588 31.700 -0.405 0.000 1.381 347 Y N -0.369 119.971 120.300 0.067 0.000 2.509 347 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 347 Y C 2.120 178.058 175.900 0.064 0.000 1.133 347 Y CA 0.333 58.525 58.100 0.152 0.000 1.283 347 Y CB -1.011 37.525 38.460 0.128 0.000 1.001 347 Y HN -0.156 nan 8.280 nan 0.000 0.555 348 L N 1.084 122.358 121.223 0.086 0.000 2.187 348 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 348 L C 2.243 179.082 176.870 -0.052 0.000 1.100 348 L CA 1.695 56.556 54.840 0.035 0.000 0.765 348 L CB -0.761 41.297 42.059 -0.001 0.000 0.904 348 L HN 0.333 nan 8.230 nan 0.000 0.437 349 K N -2.519 117.751 120.400 -0.217 0.000 2.418 349 K HA -0.077 4.243 4.320 -0.000 0.000 0.195 349 K C -0.313 176.071 176.600 -0.361 0.000 1.035 349 K CA 0.196 56.278 56.287 -0.341 0.000 1.003 349 K CB -0.110 32.102 32.500 -0.480 0.000 0.793 349 K HN 0.081 nan 8.250 nan 0.000 0.494 350 Y N 1.616 121.917 120.300 0.001 0.000 2.361 350 Y HA 0.345 4.895 4.550 -0.000 0.000 0.332 350 Y C 0.403 176.300 175.900 -0.005 0.000 1.101 350 Y CA -1.339 56.755 58.100 -0.011 0.000 1.137 350 Y CB 1.086 39.557 38.460 0.018 0.000 1.207 350 Y HN -0.175 nan 8.280 nan 0.000 0.463 351 L N 4.861 126.159 121.223 0.124 0.000 2.417 351 L HA 0.154 4.494 4.340 -0.000 0.000 0.268 351 L C -1.376 175.504 176.870 0.017 0.000 1.158 351 L CA -1.579 53.289 54.840 0.047 0.000 0.819 351 L CB 0.679 42.739 42.059 0.002 0.000 1.112 351 L HN 0.469 nan 8.230 nan 0.000 0.458 352 P HA -0.220 nan 4.420 nan 0.000 0.216 352 P C 1.595 178.806 177.300 -0.148 0.000 1.154 352 P CA 1.619 64.736 63.100 0.028 0.000 0.865 352 P CB 0.099 31.898 31.700 0.166 0.000 0.789 353 S N -1.549 113.823 115.700 -0.547 0.000 2.399 353 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 353 S C 1.940 176.497 174.600 -0.072 0.000 1.022 353 S CA 1.471 59.203 58.200 -0.779 0.000 0.983 353 S CB -1.622 60.917 63.200 -1.101 0.000 0.803 353 S HN -0.018 nan 8.310 nan 0.000 0.480 354 V N 1.899 121.718 119.914 -0.158 0.000 2.346 354 V HA 0.010 4.130 4.120 -0.000 0.000 0.244 354 V C 2.456 178.429 176.094 -0.203 0.000 1.037 354 V CA 1.433 63.547 62.300 -0.310 0.000 1.029 354 V CB -0.703 30.908 31.823 -0.353 0.000 0.663 354 V HN 0.451 nan 8.190 nan 0.000 0.454 355 I N 0.872 121.378 120.570 -0.107 0.000 2.163 355 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 355 I C 2.682 178.793 176.117 -0.011 0.000 1.085 355 I CA 1.710 62.964 61.300 -0.078 0.000 1.347 355 I CB -0.585 37.405 38.000 -0.015 0.000 1.044 355 I HN 0.299 nan 8.210 nan 0.000 0.408 356 A N 0.843 123.698 122.820 0.059 0.000 1.933 356 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 356 A C 2.439 180.288 177.584 0.441 0.000 1.175 356 A CA 1.885 54.034 52.037 0.187 0.000 0.628 356 A CB -1.410 17.634 19.000 0.073 0.000 0.814 356 A HN 0.474 nan 8.150 nan 0.000 0.444 357 G N -0.467 108.559 108.800 0.376 0.000 2.421 357 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 357 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 357 G C 1.776 176.645 174.900 -0.052 0.000 1.171 357 G CA 1.518 46.671 45.100 0.090 0.000 0.775 357 G HN 0.796 nan 8.290 nan 0.000 0.543 358 A N 1.160 123.908 122.820 -0.120 0.000 1.902 358 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 358 A C 2.827 180.454 177.584 0.071 0.000 1.181 358 A CA 2.332 54.315 52.037 -0.089 0.000 0.623 358 A CB -0.838 18.059 19.000 -0.172 0.000 0.818 358 A HN 0.817 nan 8.150 nan 0.000 0.443 359 A N -1.267 121.614 122.820 0.101 0.000 1.902 359 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 359 A C 2.046 179.798 177.584 0.279 0.000 1.181 359 A CA 1.683 53.795 52.037 0.126 0.000 0.623 359 A CB -0.690 18.363 19.000 0.089 0.000 0.818 359 A HN 0.662 nan 8.150 nan 0.000 0.443 360 F N 0.229 120.359 119.950 0.301 0.000 2.113 360 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 360 F C 2.188 178.211 175.800 0.373 0.000 1.103 360 F CA 2.048 60.303 58.000 0.424 0.000 1.248 360 F CB -0.770 38.605 39.000 0.624 0.000 0.999 360 F HN 0.517 nan 8.300 nan 0.000 0.475 361 H N -0.296 118.895 119.070 0.202 0.000 2.321 361 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 361 H C 2.125 177.465 175.328 0.019 0.000 1.087 361 H CA 2.361 58.446 56.048 0.063 0.000 1.319 361 H CB -0.648 29.167 29.762 0.087 0.000 1.379 361 H HN 0.285 nan 8.280 nan 0.000 0.501 362 L N 0.589 121.795 121.223 -0.028 0.000 2.012 362 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 362 L C 2.508 179.374 176.870 -0.007 0.000 1.073 362 L CA 2.071 56.895 54.840 -0.027 0.000 0.748 362 L CB -1.450 40.655 42.059 0.076 0.000 0.891 362 L HN 0.466 nan 8.230 nan 0.000 0.431 363 A N -0.842 121.971 122.820 -0.010 0.000 1.877 363 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 363 A C 2.272 179.810 177.584 -0.077 0.000 1.186 363 A CA 1.984 54.020 52.037 -0.002 0.000 0.620 363 A CB -1.075 17.964 19.000 0.065 0.000 0.822 363 A HN 0.453 nan 8.150 nan 0.000 0.443 364 L N -1.873 119.218 121.223 -0.220 0.000 2.042 364 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 364 L C 2.332 179.111 176.870 -0.152 0.000 1.076 364 L CA 2.249 56.933 54.840 -0.261 0.000 0.749 364 L CB -0.753 41.010 42.059 -0.493 0.000 0.893 364 L HN 0.533 nan 8.230 nan 0.000 0.432 365 Y N -0.147 119.961 120.300 -0.321 0.000 2.163 365 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 365 Y C 2.500 178.326 175.900 -0.124 0.000 1.136 365 Y CA 2.237 60.181 58.100 -0.261 0.000 1.147 365 Y CB -0.735 37.472 38.460 -0.422 0.000 0.987 365 Y HN 0.187 nan 8.280 nan 0.000 0.509 366 T N -0.378 114.143 114.554 -0.054 0.000 2.665 366 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 366 T C 2.005 176.646 174.700 -0.097 0.000 1.035 366 T CA 2.052 64.130 62.100 -0.037 0.000 1.151 366 T CB -0.775 68.193 68.868 0.166 0.000 0.862 366 T HN 0.199 nan 8.240 nan 0.000 0.438 367 V N 1.407 121.276 119.914 -0.076 0.000 2.346 367 V HA -0.054 4.066 4.120 -0.000 0.000 0.244 367 V C 2.737 178.771 176.094 -0.101 0.000 1.037 367 V CA 1.968 64.227 62.300 -0.070 0.000 1.029 367 V CB -0.732 31.061 31.823 -0.050 0.000 0.663 367 V HN 0.722 nan 8.190 nan 0.000 0.454 368 T N -3.747 110.735 114.554 -0.120 0.000 3.010 368 T HA 0.369 4.719 4.350 -0.000 0.000 0.257 368 T C 1.540 176.163 174.700 -0.128 0.000 1.020 368 T CA 0.993 63.032 62.100 -0.102 0.000 0.938 368 T CB 0.938 69.764 68.868 -0.069 0.000 1.049 368 T HN 0.929 nan 8.240 nan 0.000 0.522 369 G N 1.375 110.039 108.800 -0.226 0.000 2.184 369 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 369 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 369 G C 0.000 174.884 174.900 -0.027 0.000 0.975 369 G CA 0.463 45.401 45.100 -0.270 0.000 0.642 369 G HN 0.704 nan 8.290 nan 0.000 0.536 370 Q N 0.023 119.822 119.800 -0.001 0.000 2.407 370 Q HA 0.667 5.007 4.340 -0.000 0.000 0.214 370 Q C 0.119 176.199 176.000 0.133 0.000 1.043 370 Q CA 0.223 56.064 55.803 0.064 0.000 0.983 370 Q CB 1.001 29.749 28.738 0.016 0.000 1.211 370 Q HN 0.243 nan 8.270 nan 0.000 0.564 371 S N -0.513 115.288 115.700 0.168 0.000 2.599 371 S HA 0.240 4.709 4.470 -0.000 0.000 0.294 371 S C -1.428 173.377 174.600 0.342 0.000 1.094 371 S CA -0.787 57.605 58.200 0.320 0.000 0.931 371 S CB 0.791 64.182 63.200 0.318 0.000 1.093 371 S HN 0.621 nan 8.310 nan 0.000 0.488 372 W N 5.547 127.047 121.300 0.334 0.000 2.550 372 W HA -0.057 4.603 4.660 -0.000 0.000 0.349 372 W C -2.540 174.048 176.519 0.116 0.000 1.013 372 W CA -0.353 57.095 57.345 0.171 0.000 1.081 372 W CB 0.027 29.512 29.460 0.041 0.000 1.103 372 W HN 0.341 nan 8.180 nan 0.000 0.575 373 P HA -0.046 nan 4.420 nan 0.000 0.274 373 P C 0.361 177.494 177.300 -0.277 0.000 1.231 373 P CA 0.262 63.260 63.100 -0.169 0.000 0.790 373 P CB 1.000 32.652 31.700 -0.080 0.000 0.951 374 E N 2.341 122.481 120.200 -0.100 0.000 2.118 374 E HA -0.222 4.127 4.350 -0.000 0.000 0.195 374 E C 1.694 178.240 176.600 -0.089 0.000 0.992 374 E CA 2.320 58.682 56.400 -0.063 0.000 0.804 374 E CB -0.822 28.873 29.700 -0.009 0.000 0.741 374 E HN 0.422 nan 8.360 nan 0.000 0.458 375 S N -0.086 115.576 115.700 -0.065 0.000 2.399 375 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 375 S C 2.024 176.537 174.600 -0.144 0.000 1.022 375 S CA 1.225 59.431 58.200 0.010 0.000 0.983 375 S CB -0.490 62.824 63.200 0.189 0.000 0.803 375 S HN 0.374 nan 8.310 nan 0.000 0.480 376 L N 0.247 121.197 121.223 -0.456 0.000 2.341 376 L HA 0.213 4.553 4.340 -0.000 0.000 0.214 376 L C 2.322 178.961 176.870 -0.386 0.000 1.115 376 L CA 0.459 54.833 54.840 -0.777 0.000 0.820 376 L CB -0.387 40.749 42.059 -1.537 0.000 0.944 376 L HN 0.304 nan 8.230 nan 0.000 0.452 377 I N -0.419 120.027 120.570 -0.208 0.000 2.226 377 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 377 I C 2.673 178.795 176.117 0.008 0.000 1.100 377 I CA 1.296 62.644 61.300 0.079 0.000 1.374 377 I CB -0.265 37.803 38.000 0.114 0.000 1.057 377 I HN 0.172 nan 8.210 nan 0.000 0.413 378 R N 0.613 121.090 120.500 -0.038 0.000 2.081 378 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 378 R C 2.373 178.646 176.300 -0.045 0.000 1.131 378 R CA 1.291 57.378 56.100 -0.022 0.000 0.960 378 R CB -0.280 30.015 30.300 -0.009 0.000 0.856 378 R HN 0.299 nan 8.270 nan 0.000 0.436 379 K N 0.294 120.629 120.400 -0.109 0.000 2.025 379 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 379 K C 1.848 178.352 176.600 -0.158 0.000 1.049 379 K CA 1.963 58.150 56.287 -0.167 0.000 0.933 379 K CB 0.064 32.372 32.500 -0.319 0.000 0.714 379 K HN 0.284 nan 8.250 nan 0.000 0.438 380 T N -4.397 110.068 114.554 -0.148 0.000 3.015 380 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 380 T C 1.372 175.880 174.700 -0.320 0.000 1.057 380 T CA 0.639 62.628 62.100 -0.185 0.000 1.066 380 T CB 0.545 69.277 68.868 -0.226 0.000 0.959 380 T HN 0.390 nan 8.240 nan 0.000 0.488 381 G N 0.816 109.548 108.800 -0.113 0.000 2.184 381 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.264 381 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.264 381 G C -0.211 174.745 174.900 0.094 0.000 0.975 381 G CA 0.274 45.356 45.100 -0.030 0.000 0.642 381 G HN 0.594 nan 8.290 nan 0.000 0.536 382 Y N 1.836 122.219 120.300 0.139 0.000 2.299 382 Y HA 0.596 5.146 4.550 -0.000 0.000 0.326 382 Y C 1.230 177.197 175.900 0.112 0.000 1.164 382 Y CA -0.665 57.464 58.100 0.048 0.000 1.234 382 Y CB 1.171 39.584 38.460 -0.079 0.000 1.219 382 Y HN 0.335 nan 8.280 nan 0.000 0.497 383 T N -1.051 113.575 114.554 0.119 0.000 2.927 383 T HA 0.330 4.680 4.350 -0.000 0.000 0.286 383 T C 0.782 175.348 174.700 -0.224 0.000 1.040 383 T CA -0.852 61.275 62.100 0.044 0.000 1.010 383 T CB 1.128 70.027 68.868 0.051 0.000 1.177 383 T HN 0.296 nan 8.240 nan 0.000 0.546 384 L N 0.901 122.003 121.223 -0.202 0.000 2.129 384 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 384 L C 2.973 179.694 176.870 -0.248 0.000 1.087 384 L CA 1.847 56.495 54.840 -0.320 0.000 0.757 384 L CB -1.505 40.401 42.059 -0.254 0.000 0.896 384 L HN 0.962 nan 8.230 nan 0.000 0.434 385 E N -0.823 119.288 120.200 -0.149 0.000 2.051 385 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 385 E C 2.442 178.963 176.600 -0.131 0.000 0.991 385 E CA 1.267 57.599 56.400 -0.115 0.000 0.799 385 E CB -0.249 29.414 29.700 -0.062 0.000 0.748 385 E HN 0.823 nan 8.360 nan 0.000 0.449 386 S N 0.110 115.728 115.700 -0.136 0.000 2.406 386 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 386 S C 2.080 176.517 174.600 -0.271 0.000 1.020 386 S CA 1.185 59.293 58.200 -0.154 0.000 0.965 386 S CB -0.427 62.720 63.200 -0.088 0.000 0.798 386 S HN 0.481 nan 8.310 nan 0.000 0.488 387 L N 0.884 121.887 121.223 -0.366 0.000 2.492 387 L HA 0.151 4.491 4.340 -0.000 0.000 0.223 387 L C 2.650 179.321 176.870 -0.331 0.000 1.132 387 L CA 0.587 55.161 54.840 -0.444 0.000 0.850 387 L CB -0.385 41.310 42.059 -0.606 0.000 0.966 387 L HN 0.342 nan 8.230 nan 0.000 0.454 388 K N 1.056 121.305 120.400 -0.251 0.000 2.034 388 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 388 K C -0.467 176.049 176.600 -0.140 0.000 1.051 388 K CA 1.888 58.065 56.287 -0.183 0.000 0.931 388 K CB -0.769 31.651 32.500 -0.135 0.000 0.715 388 K HN 0.144 nan 8.250 nan 0.000 0.446 389 P HA -0.187 nan 4.420 nan 0.000 0.215 389 P C 1.537 178.765 177.300 -0.120 0.000 1.157 389 P CA 1.175 64.256 63.100 -0.032 0.000 0.874 389 P CB -0.092 31.651 31.700 0.072 0.000 0.790 390 C N -1.238 117.816 119.300 -0.411 0.000 2.429 390 C HA -0.083 4.376 4.460 -0.000 0.000 0.277 390 C C 2.481 177.281 174.990 -0.317 0.000 1.262 390 C CA 0.505 59.035 59.018 -0.813 0.000 1.733 390 C CB -2.005 25.134 27.740 -1.002 0.000 2.010 390 C HN 0.085 nan 8.230 nan 0.000 0.483 391 L N 0.935 122.023 121.223 -0.225 0.000 2.012 391 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 391 L C 2.475 179.350 176.870 0.010 0.000 1.073 391 L CA 2.122 56.903 54.840 -0.098 0.000 0.748 391 L CB -1.017 40.961 42.059 -0.135 0.000 0.891 391 L HN 0.307 nan 8.230 nan 0.000 0.431 392 M N -1.224 118.375 119.600 -0.002 0.000 2.159 392 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 392 M C 1.879 178.235 176.300 0.094 0.000 1.063 392 M CA 1.358 56.699 55.300 0.068 0.000 1.110 392 M CB -1.230 31.389 32.600 0.032 0.000 1.374 392 M HN 0.229 nan 8.290 nan 0.000 0.411 393 D N 0.456 120.891 120.400 0.058 0.000 2.097 393 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 393 D C 2.076 178.504 176.300 0.214 0.000 0.984 393 D CA 0.951 54.999 54.000 0.081 0.000 0.826 393 D CB -0.214 40.582 40.800 -0.006 0.000 0.973 393 D HN 0.176 nan 8.370 nan 0.000 0.460 394 L N 0.554 121.915 121.223 0.230 0.000 2.056 394 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 394 L C 2.229 179.249 176.870 0.249 0.000 1.078 394 L CA 1.650 56.625 54.840 0.225 0.000 0.749 394 L CB -0.736 41.370 42.059 0.079 0.000 0.901 394 L HN 0.072 nan 8.230 nan 0.000 0.433 395 H N -0.812 118.340 119.070 0.137 0.000 2.319 395 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 395 H C 2.143 177.569 175.328 0.162 0.000 1.097 395 H CA 2.010 58.161 56.048 0.171 0.000 1.285 395 H CB 0.053 29.880 29.762 0.109 0.000 1.368 395 H HN 0.321 nan 8.280 nan 0.000 0.495 396 Q N -0.358 119.478 119.800 0.060 0.000 2.050 396 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 396 Q C 2.461 178.505 176.000 0.074 0.000 0.980 396 Q CA 1.884 57.679 55.803 -0.014 0.000 0.840 396 Q CB -0.856 27.891 28.738 0.016 0.000 0.898 396 Q HN 0.518 nan 8.270 nan 0.000 0.424 397 T N 0.926 115.578 114.554 0.162 0.000 2.720 397 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 397 T C 1.543 176.360 174.700 0.194 0.000 1.037 397 T CA 1.357 63.568 62.100 0.184 0.000 1.144 397 T CB -0.411 68.582 68.868 0.208 0.000 0.864 397 T HN 0.250 nan 8.240 nan 0.000 0.444 398 Y N 1.775 122.104 120.300 0.049 0.000 2.114 398 Y HA -0.039 4.511 4.550 -0.000 0.000 0.284 398 Y C 2.097 178.046 175.900 0.082 0.000 1.143 398 Y CA 0.748 58.893 58.100 0.076 0.000 1.135 398 Y CB -0.960 37.585 38.460 0.142 0.000 0.980 398 Y HN 0.167 nan 8.280 nan 0.000 0.499 399 L N -0.137 121.112 121.223 0.044 0.000 2.083 399 L HA -0.243 4.096 4.340 -0.000 0.000 0.209 399 L C 2.171 179.039 176.870 -0.003 0.000 1.083 399 L CA 1.786 56.571 54.840 -0.092 0.000 0.752 399 L CB -0.411 41.533 42.059 -0.192 0.000 0.899 399 L HN 0.078 nan 8.230 nan 0.000 0.433 400 K N -0.484 119.948 120.400 0.053 0.000 2.444 400 K HA 0.132 4.452 4.320 -0.000 0.000 0.193 400 K C 2.052 178.734 176.600 0.137 0.000 1.024 400 K CA 0.457 56.790 56.287 0.077 0.000 1.077 400 K CB 0.133 32.677 32.500 0.073 0.000 0.833 400 K HN 0.203 nan 8.250 nan 0.000 0.517 401 A N 2.680 125.604 122.820 0.174 0.000 1.903 401 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 401 A C -0.575 177.125 177.584 0.195 0.000 1.191 401 A CA 1.465 53.626 52.037 0.206 0.000 0.638 401 A CB -1.439 17.733 19.000 0.287 0.000 0.823 401 A HN 0.150 nan 8.150 nan 0.000 0.451 402 P HA -0.098 nan 4.420 nan 0.000 0.221 402 P C 0.932 178.300 177.300 0.114 0.000 1.145 402 P CA 1.245 64.421 63.100 0.128 0.000 0.795 402 P CB 0.018 31.773 31.700 0.091 0.000 0.775 403 Q N -2.858 117.010 119.800 0.113 0.000 2.282 403 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 403 Q C 0.601 176.662 176.000 0.102 0.000 0.878 403 Q CA 0.032 55.886 55.803 0.086 0.000 0.944 403 Q CB -0.520 28.248 28.738 0.051 0.000 1.100 403 Q HN 0.363 nan 8.270 nan 0.000 0.509 404 H N -0.230 118.874 119.070 0.056 0.000 2.848 404 H HA 0.127 4.683 4.556 -0.000 0.000 0.341 404 H C 0.909 176.268 175.328 0.052 0.000 1.060 404 H CA 0.617 56.697 56.048 0.053 0.000 1.444 404 H CB 1.255 31.054 29.762 0.060 0.000 1.446 404 H HN 0.241 nan 8.280 nan 0.000 0.583 405 A N 4.755 127.597 122.820 0.036 0.000 2.032 405 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 405 A C 0.933 178.657 177.584 0.232 0.000 1.165 405 A CA 1.237 53.338 52.037 0.106 0.000 0.645 405 A CB -0.050 18.956 19.000 0.012 0.000 0.807 405 A HN 0.692 nan 8.150 nan 0.000 0.453 406 Q N -0.647 119.437 119.800 0.473 0.000 2.290 406 Q HA 0.476 4.816 4.340 -0.000 0.000 0.259 406 Q C 0.127 176.211 176.000 0.140 0.000 0.941 406 Q CA -0.110 55.839 55.803 0.244 0.000 0.912 406 Q CB 1.545 30.386 28.738 0.172 0.000 1.244 406 Q HN 0.333 nan 8.270 nan 0.000 0.441 407 Q N 0.487 120.357 119.800 0.117 0.000 2.164 407 Q HA 0.205 4.545 4.340 -0.000 0.000 0.226 407 Q C 0.597 176.662 176.000 0.109 0.000 0.813 407 Q CA 0.091 55.961 55.803 0.112 0.000 0.978 407 Q CB 0.987 29.794 28.738 0.115 0.000 1.149 407 Q HN 0.548 nan 8.270 nan 0.000 0.489 408 S N 0.922 116.679 115.700 0.095 0.000 2.399 408 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 408 S C 1.923 176.596 174.600 0.122 0.000 1.022 408 S CA 0.854 59.111 58.200 0.096 0.000 0.983 408 S CB -0.002 63.248 63.200 0.083 0.000 0.803 408 S HN 0.328 nan 8.310 nan 0.000 0.480 409 I N 1.053 121.703 120.570 0.133 0.000 2.233 409 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 409 I C 2.675 179.037 176.117 0.409 0.000 1.093 409 I CA 1.026 62.469 61.300 0.238 0.000 1.380 409 I CB -0.290 37.769 38.000 0.099 0.000 1.067 409 I HN 0.143 nan 8.210 nan 0.000 0.413 410 R N 0.659 121.376 120.500 0.363 0.000 2.096 410 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 410 R C 2.271 178.683 176.300 0.186 0.000 1.139 410 R CA 1.436 57.733 56.100 0.329 0.000 0.952 410 R CB -0.294 30.160 30.300 0.256 0.000 0.854 410 R HN 0.389 nan 8.270 nan 0.000 0.436 411 E N 0.678 120.970 120.200 0.154 0.000 2.051 411 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 411 E C 1.853 178.511 176.600 0.098 0.000 0.991 411 E CA 1.018 57.481 56.400 0.104 0.000 0.799 411 E CB -0.219 29.533 29.700 0.086 0.000 0.748 411 E HN 0.316 nan 8.360 nan 0.000 0.449 412 K N 0.326 120.794 120.400 0.113 0.000 2.032 412 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 412 K C 1.686 178.284 176.600 -0.004 0.000 1.048 412 K CA 1.318 57.634 56.287 0.049 0.000 0.927 412 K CB -0.237 32.269 32.500 0.010 0.000 0.712 412 K HN 0.090 nan 8.250 nan 0.000 0.441 413 Y N 1.023 121.327 120.300 0.007 0.000 2.553 413 Y HA 0.062 4.612 4.550 -0.000 0.000 0.303 413 Y C 1.541 177.426 175.900 -0.026 0.000 1.194 413 Y CA 0.524 58.602 58.100 -0.036 0.000 1.305 413 Y CB 0.283 38.620 38.460 -0.204 0.000 1.045 413 Y HN 0.055 nan 8.280 nan 0.000 0.514 414 K N -0.092 120.357 120.400 0.082 0.000 2.296 414 K HA -0.085 4.235 4.320 -0.000 0.000 0.200 414 K C 0.747 177.373 176.600 0.043 0.000 1.048 414 K CA 0.134 56.448 56.287 0.046 0.000 0.966 414 K CB -0.012 32.510 32.500 0.036 0.000 0.754 414 K HN 0.153 nan 8.250 nan 0.000 0.466 415 N N 0.996 119.731 118.700 0.058 0.000 2.492 415 N HA -0.062 4.678 4.740 -0.000 0.000 0.260 415 N C 0.854 176.330 175.510 -0.056 0.000 1.215 415 N CA 0.242 53.294 53.050 0.004 0.000 0.923 415 N CB 1.235 39.726 38.487 0.006 0.000 1.092 415 N HN 0.063 nan 8.380 nan 0.000 0.448 416 S N 3.061 118.694 115.700 -0.112 0.000 2.419 416 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 416 S C 1.655 176.038 174.600 -0.362 0.000 1.019 416 S CA 0.890 58.986 58.200 -0.173 0.000 0.982 416 S CB -0.072 63.047 63.200 -0.136 0.000 0.789 416 S HN 0.689 nan 8.310 nan 0.000 0.490 417 K N 0.470 120.614 120.400 -0.426 0.000 2.103 417 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 417 K C 0.334 176.429 176.600 -0.842 0.000 1.048 417 K CA 1.340 57.224 56.287 -0.672 0.000 0.930 417 K CB -0.179 31.820 32.500 -0.834 0.000 0.716 417 K HN 0.612 nan 8.250 nan 0.000 0.444 418 Y N -0.049 120.098 120.300 -0.255 0.000 2.708 418 Y HA 0.166 4.716 4.550 -0.000 0.000 0.287 418 Y C -0.525 175.427 175.900 0.087 0.000 1.145 418 Y CA -0.410 57.657 58.100 -0.056 0.000 1.249 418 Y CB -0.368 38.021 38.460 -0.118 0.000 1.152 418 Y HN 0.194 nan 8.280 nan 0.000 0.532 419 H N -1.415 117.693 119.070 0.062 0.000 2.776 419 H HA -0.185 4.371 4.556 -0.000 0.000 0.300 419 H C 1.709 177.069 175.328 0.052 0.000 1.161 419 H CA 0.629 56.703 56.048 0.044 0.000 1.147 419 H CB -1.601 28.188 29.762 0.044 0.000 1.366 419 H HN 0.603 nan 8.280 nan 0.000 0.397 420 G N -0.420 108.450 108.800 0.117 0.000 2.321 420 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.287 420 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.287 420 G C 1.279 176.211 174.900 0.053 0.000 1.018 420 G CA 1.179 46.324 45.100 0.075 0.000 0.855 420 G HN 1.153 nan 8.290 nan 0.000 0.507 421 V N -1.665 118.298 119.914 0.082 0.000 2.594 421 V HA -0.120 4.000 4.120 -0.000 0.000 0.253 421 V C 2.717 178.685 176.094 -0.210 0.000 1.069 421 V CA 2.547 64.842 62.300 -0.007 0.000 1.082 421 V CB -0.766 31.091 31.823 0.057 0.000 0.680 421 V HN 1.179 nan 8.190 nan 0.000 0.469 422 S N 0.591 116.058 115.700 -0.389 0.000 2.507 422 S HA 0.065 4.535 4.470 -0.000 0.000 0.235 422 S C 1.656 176.161 174.600 -0.158 0.000 0.988 422 S CA 1.395 59.249 58.200 -0.577 0.000 0.944 422 S CB -0.750 62.097 63.200 -0.589 0.000 0.762 422 S HN 0.644 nan 8.310 nan 0.000 0.526 423 L N 0.428 121.609 121.223 -0.070 0.000 2.509 423 L HA 0.332 4.672 4.340 -0.000 0.000 0.222 423 L C 0.577 177.456 176.870 0.014 0.000 1.123 423 L CA -0.073 54.761 54.840 -0.009 0.000 0.856 423 L CB -0.382 41.678 42.059 0.002 0.000 0.985 423 L HN 0.244 nan 8.230 nan 0.000 0.456 424 L N 0.776 122.016 121.223 0.029 0.000 2.456 424 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 424 L C 0.140 177.050 176.870 0.066 0.000 1.189 424 L CA 0.128 55.004 54.840 0.060 0.000 0.846 424 L CB 0.107 42.224 42.059 0.096 0.000 1.111 424 L HN 0.208 nan 8.230 nan 0.000 0.475 425 N N 3.847 122.558 118.700 0.019 0.000 2.458 425 N HA 0.211 4.951 4.740 -0.000 0.000 0.270 425 N C -2.337 173.111 175.510 -0.104 0.000 1.102 425 N CA -1.179 51.846 53.050 -0.041 0.000 0.967 425 N CB 0.471 38.937 38.487 -0.035 0.000 1.078 425 N HN 0.414 nan 8.380 nan 0.000 0.471 426 P HA 0.112 nan 4.420 nan 0.000 0.271 426 P C -2.576 174.642 177.300 -0.137 0.000 1.218 426 P CA -1.036 61.719 63.100 -0.575 0.000 0.780 426 P CB -0.033 31.016 31.700 -1.085 0.000 0.901 427 P HA 0.124 nan 4.420 nan 0.000 0.271 427 P C 0.588 178.015 177.300 0.212 0.000 1.216 427 P CA 0.111 63.281 63.100 0.116 0.000 0.776 427 P CB 1.099 32.918 31.700 0.199 0.000 0.881 428 E N 0.481 120.768 120.200 0.145 0.000 2.107 428 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 428 E C 0.720 177.475 176.600 0.258 0.000 0.982 428 E CA 1.143 57.632 56.400 0.147 0.000 0.809 428 E CB 0.020 29.765 29.700 0.075 0.000 0.756 428 E HN 0.654 nan 8.360 nan 0.000 0.459 429 T N -3.170 111.518 114.554 0.223 0.000 2.906 429 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 429 T C 0.501 175.241 174.700 0.066 0.000 1.075 429 T CA -0.838 61.372 62.100 0.183 0.000 1.005 429 T CB 1.461 70.400 68.868 0.118 0.000 1.136 429 T HN -0.066 nan 8.240 nan 0.000 0.498 430 L N 0.266 121.435 121.223 -0.090 0.000 2.575 430 L HA 0.278 4.618 4.340 -0.000 0.000 0.228 430 L C 0.136 176.849 176.870 -0.261 0.000 1.075 430 L CA -0.241 54.420 54.840 -0.299 0.000 0.867 430 L CB -0.533 41.314 42.059 -0.354 0.000 1.097 430 L HN 0.909 nan 8.230 nan 0.000 0.485 431 N N 1.187 119.832 118.700 -0.092 0.000 2.642 431 N HA -0.191 4.549 4.740 -0.000 0.000 0.269 431 N C -0.688 174.768 175.510 -0.091 0.000 1.073 431 N CA 0.242 53.260 53.050 -0.054 0.000 0.748 431 N CB -1.651 36.837 38.487 0.002 0.000 0.894 431 N HN 0.252 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.167 121.223 -0.093 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 432 L CB 0.000 41.979 42.059 -0.133 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502