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 2wih_1_B DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.325 177.300 0.041 0.000 1.155 176 P CA 0.000 63.124 63.100 0.040 0.000 0.800 176 P CB 0.000 31.774 31.700 0.123 0.000 0.726 177 D N -1.142 119.273 120.400 0.024 0.000 2.338 177 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 177 D C 0.304 176.430 176.300 -0.291 0.000 0.997 177 D CA 0.852 54.761 54.000 -0.151 0.000 0.880 177 D CB 0.434 41.083 40.800 -0.252 0.000 0.980 177 D HN 0.422 nan 8.370 nan 0.000 0.509 178 Y N -0.674 119.672 120.300 0.076 0.000 2.458 178 Y HA 0.101 4.651 4.550 -0.000 0.000 0.256 178 Y C 1.754 177.713 175.900 0.097 0.000 1.159 178 Y CA -0.172 57.968 58.100 0.066 0.000 1.261 178 Y CB -0.224 38.258 38.460 0.036 0.000 1.119 178 Y HN 0.041 nan 8.280 nan 0.000 0.524 179 H N 1.213 120.367 119.070 0.139 0.000 2.368 179 H HA -0.271 4.285 4.556 -0.000 0.000 0.292 179 H C 2.153 177.565 175.328 0.139 0.000 1.117 179 H CA 2.515 58.636 56.048 0.122 0.000 1.231 179 H CB 0.169 29.984 29.762 0.088 0.000 1.359 179 H HN 0.489 nan 8.280 nan 0.000 0.490 180 E N -0.644 119.598 120.200 0.070 0.000 2.051 180 E HA -0.151 4.199 4.350 -0.000 0.000 0.189 180 E C 1.671 178.317 176.600 0.077 0.000 0.979 180 E CA 0.976 57.393 56.400 0.028 0.000 0.803 180 E CB 0.040 29.786 29.700 0.076 0.000 0.761 180 E HN 0.563 nan 8.360 nan 0.000 0.451 181 D N 0.772 121.236 120.400 0.107 0.000 2.149 181 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 181 D C 2.039 178.418 176.300 0.131 0.000 0.990 181 D CA 0.953 55.028 54.000 0.124 0.000 0.839 181 D CB -0.126 40.770 40.800 0.160 0.000 0.948 181 D HN 0.334 nan 8.370 nan 0.000 0.460 182 I N 0.219 120.862 120.570 0.121 0.000 2.315 182 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 182 I C 2.474 178.630 176.117 0.064 0.000 1.117 182 I CA 0.830 62.193 61.300 0.106 0.000 1.404 182 I CB -0.333 37.709 38.000 0.070 0.000 1.071 182 I HN 0.163 nan 8.210 nan 0.000 0.419 183 H N 1.232 120.260 119.070 -0.069 0.000 2.270 183 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 183 H C 2.149 177.510 175.328 0.054 0.000 1.077 183 H CA 2.221 58.233 56.048 -0.061 0.000 1.294 183 H CB 0.047 29.747 29.762 -0.103 0.000 1.371 183 H HN 0.178 nan 8.280 nan 0.000 0.491 184 T N 0.581 115.190 114.554 0.090 0.000 2.685 184 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 184 T C 1.735 176.475 174.700 0.066 0.000 1.034 184 T CA 1.874 64.014 62.100 0.068 0.000 1.149 184 T CB -0.706 68.231 68.868 0.114 0.000 0.860 184 T HN 0.435 nan 8.240 nan 0.000 0.449 185 Y N 1.267 121.546 120.300 -0.036 0.000 2.286 185 Y HA 0.133 4.683 4.550 -0.000 0.000 0.293 185 Y C 1.965 177.836 175.900 -0.048 0.000 1.124 185 Y CA 0.601 58.683 58.100 -0.030 0.000 1.178 185 Y CB -0.462 37.985 38.460 -0.022 0.000 1.010 185 Y HN 0.134 nan 8.280 nan 0.000 0.536 186 L N -0.327 120.787 121.223 -0.182 0.000 2.083 186 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 186 L C 2.554 179.390 176.870 -0.056 0.000 1.083 186 L CA 1.075 55.746 54.840 -0.282 0.000 0.752 186 L CB -0.496 41.247 42.059 -0.527 0.000 0.899 186 L HN 0.055 nan 8.230 nan 0.000 0.433 187 R N 0.411 120.906 120.500 -0.009 0.000 2.152 187 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 187 R C 1.990 178.280 176.300 -0.018 0.000 1.117 187 R CA 1.176 57.295 56.100 0.031 0.000 0.981 187 R CB -0.370 29.870 30.300 -0.100 0.000 0.870 187 R HN 0.560 nan 8.270 nan 0.000 0.451 188 E N -0.427 119.728 120.200 -0.076 0.000 2.112 188 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 188 E C 1.898 178.422 176.600 -0.127 0.000 0.979 188 E CA 0.616 56.969 56.400 -0.077 0.000 0.814 188 E CB 0.033 29.705 29.700 -0.048 0.000 0.762 188 E HN 0.073 nan 8.360 nan 0.000 0.460 189 M N 0.932 120.378 119.600 -0.257 0.000 2.254 189 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 189 M C 2.116 178.359 176.300 -0.094 0.000 1.066 189 M CA 1.341 56.499 55.300 -0.236 0.000 1.123 189 M CB -0.798 31.561 32.600 -0.402 0.000 1.388 189 M HN 0.164 nan 8.290 nan 0.000 0.425 190 E N -0.167 120.015 120.200 -0.031 0.000 2.204 190 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 190 E C 1.757 178.370 176.600 0.021 0.000 0.989 190 E CA 1.145 57.569 56.400 0.040 0.000 0.824 190 E CB -0.460 29.324 29.700 0.139 0.000 0.756 190 E HN 0.251 nan 8.360 nan 0.000 0.477 191 V N 1.226 121.142 119.914 0.004 0.000 2.548 191 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 191 V C 2.149 178.243 176.094 -0.000 0.000 1.055 191 V CA 1.931 64.235 62.300 0.005 0.000 1.065 191 V CB -0.322 31.504 31.823 0.004 0.000 0.681 191 V HN 0.246 nan 8.190 nan 0.000 0.462 192 K N -0.827 119.565 120.400 -0.014 0.000 2.067 192 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 192 K C 1.578 178.173 176.600 -0.008 0.000 1.048 192 K CA 1.226 57.506 56.287 -0.013 0.000 0.954 192 K CB -0.228 32.259 32.500 -0.022 0.000 0.737 192 K HN 0.342 nan 8.250 nan 0.000 0.444 193 C N 2.730 122.025 119.300 -0.009 0.000 2.313 193 C HA 0.135 4.595 4.460 -0.000 0.000 0.369 193 C C 0.556 175.559 174.990 0.022 0.000 1.303 193 C CA -0.578 58.442 59.018 0.003 0.000 1.666 193 C CB -1.852 25.889 27.740 0.001 0.000 1.793 193 C HN 0.210 nan 8.230 nan 0.000 0.590 194 K N 2.016 122.428 120.400 0.020 0.000 2.211 194 K HA 0.372 4.692 4.320 -0.000 0.000 0.275 194 K C -2.417 174.204 176.600 0.034 0.000 1.024 194 K CA -1.059 55.248 56.287 0.033 0.000 0.887 194 K CB 0.849 33.366 32.500 0.028 0.000 1.084 194 K HN 0.051 nan 8.250 nan 0.000 0.463 195 P HA 0.061 nan 4.420 nan 0.000 0.272 195 P C -1.168 176.182 177.300 0.084 0.000 1.240 195 P CA -0.329 62.807 63.100 0.060 0.000 0.791 195 P CB 0.468 32.231 31.700 0.106 0.000 0.978 196 K N 0.612 121.071 120.400 0.098 0.000 2.383 196 K HA 0.081 4.401 4.320 -0.000 0.000 0.286 196 K C 1.156 177.856 176.600 0.166 0.000 1.051 196 K CA -0.323 56.030 56.287 0.110 0.000 0.974 196 K CB 0.356 32.916 32.500 0.099 0.000 0.968 196 K HN 0.125 nan 8.250 nan 0.000 0.475 197 V N 2.659 122.617 119.914 0.072 0.000 2.332 197 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 197 V C 1.714 177.797 176.094 -0.018 0.000 1.055 197 V CA 2.297 64.611 62.300 0.023 0.000 1.038 197 V CB -0.388 31.415 31.823 -0.032 0.000 0.651 197 V HN 1.035 nan 8.190 nan 0.000 0.450 198 G N -1.262 107.536 108.800 -0.004 0.000 3.383 198 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.251 198 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.251 198 G C 0.978 175.862 174.900 -0.027 0.000 1.203 198 G CA 0.282 45.355 45.100 -0.046 0.000 0.852 198 G HN 0.699 nan 8.290 nan 0.000 0.531 199 Y N -0.760 119.532 120.300 -0.012 0.000 2.352 199 Y HA 0.006 4.556 4.550 -0.000 0.000 0.292 199 Y C 2.207 178.105 175.900 -0.003 0.000 1.136 199 Y CA 1.196 59.291 58.100 -0.008 0.000 1.227 199 Y CB -0.262 38.197 38.460 -0.002 0.000 0.991 199 Y HN 0.193 nan 8.280 nan 0.000 0.545 200 M N 2.248 121.542 119.600 -0.509 0.000 2.229 200 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 200 M C 2.015 178.255 176.300 -0.100 0.000 1.063 200 M CA 1.944 57.038 55.300 -0.343 0.000 1.114 200 M CB -0.459 31.866 32.600 -0.459 0.000 1.387 200 M HN 0.463 nan 8.290 nan 0.000 0.420 201 K N -1.182 119.164 120.400 -0.091 0.000 2.366 201 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 201 K C 1.353 177.948 176.600 -0.008 0.000 1.044 201 K CA 1.018 57.278 56.287 -0.045 0.000 0.973 201 K CB -0.242 32.228 32.500 -0.050 0.000 0.767 201 K HN 0.281 nan 8.250 nan 0.000 0.475 202 K N 0.741 121.153 120.400 0.019 0.000 2.404 202 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 202 K C 0.077 176.709 176.600 0.052 0.000 1.023 202 K CA 0.042 56.350 56.287 0.036 0.000 1.094 202 K CB 0.415 32.944 32.500 0.048 0.000 0.841 202 K HN 0.130 nan 8.250 nan 0.000 0.523 203 Q N 1.316 121.158 119.800 0.070 0.000 2.295 203 Q HA 0.073 4.413 4.340 -0.000 0.000 0.259 203 Q C -1.716 174.310 176.000 0.044 0.000 0.976 203 Q CA -1.490 54.359 55.803 0.077 0.000 0.923 203 Q CB 1.209 30.020 28.738 0.122 0.000 1.185 203 Q HN 0.061 nan 8.270 nan 0.000 0.410 204 P HA -0.148 nan 4.420 nan 0.000 0.216 204 P C 0.443 177.757 177.300 0.023 0.000 1.153 204 P CA 1.326 64.439 63.100 0.023 0.000 0.848 204 P CB 0.578 32.290 31.700 0.019 0.000 0.787 205 D N -0.890 119.529 120.400 0.032 0.000 2.455 205 D HA 0.101 4.741 4.640 -0.000 0.000 0.228 205 D C 1.109 177.430 176.300 0.034 0.000 1.070 205 D CA -0.110 53.908 54.000 0.029 0.000 0.881 205 D CB 0.173 40.991 40.800 0.031 0.000 1.087 205 D HN 0.181 nan 8.370 nan 0.000 0.498 206 I N -2.425 118.174 120.570 0.049 0.000 2.924 206 I HA 0.613 4.783 4.170 -0.000 0.000 0.316 206 I C 0.026 176.167 176.117 0.041 0.000 1.014 206 I CA -0.646 60.687 61.300 0.054 0.000 1.106 206 I CB 1.984 40.033 38.000 0.083 0.000 1.311 206 I HN -0.238 nan 8.210 nan 0.000 0.502 207 T N 0.396 114.970 114.554 0.034 0.000 2.841 207 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 207 T C 0.463 175.168 174.700 0.008 0.000 1.166 207 T CA -0.574 61.531 62.100 0.007 0.000 1.007 207 T CB 1.610 70.477 68.868 -0.001 0.000 1.253 207 T HN 0.834 nan 8.240 nan 0.000 0.511 208 N N 0.640 119.327 118.700 -0.022 0.000 2.091 208 N HA -0.181 4.559 4.740 -0.000 0.000 0.193 208 N C 2.012 177.535 175.510 0.022 0.000 1.021 208 N CA 1.579 54.620 53.050 -0.014 0.000 0.862 208 N CB -0.094 38.370 38.487 -0.039 0.000 1.018 208 N HN 0.524 nan 8.380 nan 0.000 0.429 209 S N 0.832 116.541 115.700 0.014 0.000 2.370 209 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 209 S C 1.897 176.523 174.600 0.043 0.000 1.033 209 S CA 1.063 59.278 58.200 0.024 0.000 1.011 209 S CB -0.133 63.069 63.200 0.004 0.000 0.852 209 S HN 0.235 nan 8.310 nan 0.000 0.457 210 M N 0.561 120.185 119.600 0.040 0.000 2.175 210 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 210 M C 2.554 178.899 176.300 0.074 0.000 1.063 210 M CA 1.438 56.768 55.300 0.049 0.000 1.119 210 M CB -0.443 32.183 32.600 0.043 0.000 1.377 210 M HN 0.336 nan 8.290 nan 0.000 0.415 211 R N 1.047 121.597 120.500 0.084 0.000 2.081 211 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 211 R C 2.188 178.555 176.300 0.112 0.000 1.131 211 R CA 1.571 57.736 56.100 0.109 0.000 0.960 211 R CB -0.251 30.119 30.300 0.116 0.000 0.856 211 R HN 0.338 nan 8.270 nan 0.000 0.436 212 A N 1.316 124.198 122.820 0.104 0.000 1.908 212 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 212 A C 2.165 179.832 177.584 0.139 0.000 1.181 212 A CA 1.535 53.648 52.037 0.126 0.000 0.627 212 A CB -0.519 18.571 19.000 0.151 0.000 0.818 212 A HN 0.384 nan 8.150 nan 0.000 0.445 213 I N -0.899 119.745 120.570 0.124 0.000 2.286 213 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 213 I C 2.424 178.646 176.117 0.175 0.000 1.115 213 I CA 1.129 62.507 61.300 0.130 0.000 1.392 213 I CB -0.242 37.807 38.000 0.081 0.000 1.065 213 I HN 0.417 nan 8.210 nan 0.000 0.418 214 L N 0.413 121.737 121.223 0.167 0.000 2.027 214 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 214 L C 2.380 179.426 176.870 0.293 0.000 1.074 214 L CA 1.750 56.736 54.840 0.243 0.000 0.745 214 L CB -0.384 41.788 42.059 0.187 0.000 0.898 214 L HN -0.055 nan 8.230 nan 0.000 0.433 215 V N -0.038 119.987 119.914 0.184 0.000 2.343 215 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 215 V C 2.301 178.466 176.094 0.119 0.000 1.051 215 V CA 1.958 64.333 62.300 0.124 0.000 1.036 215 V CB -0.868 30.994 31.823 0.065 0.000 0.654 215 V HN 0.586 nan 8.190 nan 0.000 0.451 216 D N -1.063 119.423 120.400 0.144 0.000 2.123 216 D HA -0.286 4.354 4.640 -0.000 0.000 0.196 216 D C 1.883 178.296 176.300 0.188 0.000 0.992 216 D CA 1.690 55.774 54.000 0.141 0.000 0.833 216 D CB -0.233 40.661 40.800 0.157 0.000 0.954 216 D HN 0.550 nan 8.370 nan 0.000 0.455 217 W N 0.791 122.129 121.300 0.063 0.000 2.363 217 W HA -0.077 4.583 4.660 -0.000 0.000 0.296 217 W C 1.667 178.232 176.519 0.077 0.000 1.212 217 W CA 1.153 58.539 57.345 0.070 0.000 1.260 217 W CB -0.356 29.147 29.460 0.071 0.000 1.131 217 W HN 0.050 nan 8.180 nan 0.000 0.530 218 L N -0.417 120.781 121.223 -0.042 0.000 2.109 218 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 218 L C 2.311 179.076 176.870 -0.176 0.000 1.086 218 L CA 1.059 55.749 54.840 -0.250 0.000 0.760 218 L CB -1.221 40.808 42.059 -0.049 0.000 0.910 218 L HN -0.178 nan 8.230 nan 0.000 0.437 219 V N 0.151 120.028 119.914 -0.063 0.000 2.324 219 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 219 V C 2.489 178.561 176.094 -0.037 0.000 1.060 219 V CA 2.174 64.462 62.300 -0.020 0.000 1.042 219 V CB -0.528 31.313 31.823 0.029 0.000 0.650 219 V HN 0.529 nan 8.190 nan 0.000 0.450 220 E N -0.041 120.120 120.200 -0.064 0.000 2.051 220 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 220 E C 2.198 178.721 176.600 -0.128 0.000 0.991 220 E CA 1.725 58.087 56.400 -0.063 0.000 0.799 220 E CB -0.023 29.663 29.700 -0.023 0.000 0.748 220 E HN 0.445 nan 8.360 nan 0.000 0.449 221 V N 0.614 120.353 119.914 -0.292 0.000 2.343 221 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 221 V C 2.423 178.485 176.094 -0.054 0.000 1.051 221 V CA 1.850 64.004 62.300 -0.243 0.000 1.036 221 V CB -0.940 30.559 31.823 -0.540 0.000 0.654 221 V HN 0.496 nan 8.190 nan 0.000 0.451 222 G N -0.520 108.238 108.800 -0.070 0.000 2.442 222 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 222 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 222 G C 1.504 176.415 174.900 0.018 0.000 1.141 222 G CA 0.650 45.752 45.100 0.003 0.000 0.763 222 G HN 0.462 nan 8.290 nan 0.000 0.554 223 E N 0.331 120.530 120.200 -0.003 0.000 2.106 223 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 223 E C 2.366 178.935 176.600 -0.050 0.000 0.984 223 E CA 1.128 57.523 56.400 -0.008 0.000 0.806 223 E CB -0.143 29.557 29.700 -0.000 0.000 0.750 223 E HN 0.521 nan 8.360 nan 0.000 0.458 224 E N 0.157 120.309 120.200 -0.081 0.000 2.031 224 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 224 E C 1.231 177.616 176.600 -0.359 0.000 0.994 224 E CA 1.243 57.513 56.400 -0.218 0.000 0.800 224 E CB -0.360 29.189 29.700 -0.252 0.000 0.752 224 E HN 0.297 nan 8.360 nan 0.000 0.447 225 Y N 0.798 121.035 120.300 -0.105 0.000 2.461 225 Y HA 0.247 4.797 4.550 -0.000 0.000 0.277 225 Y C -0.063 175.788 175.900 -0.082 0.000 1.182 225 Y CA 0.093 58.128 58.100 -0.107 0.000 1.276 225 Y CB 0.382 38.746 38.460 -0.161 0.000 1.087 225 Y HN -0.172 nan 8.280 nan 0.000 0.519 226 K N 0.586 120.992 120.400 0.011 0.000 3.393 226 K HA -0.181 4.139 4.320 -0.000 0.000 0.272 226 K C -0.940 175.670 176.600 0.015 0.000 1.004 226 K CA 0.472 56.758 56.287 -0.003 0.000 0.764 226 K CB -1.988 30.493 32.500 -0.030 0.000 1.373 226 K HN 0.429 nan 8.250 nan 0.000 0.458 227 L N 1.121 122.368 121.223 0.039 0.000 2.360 227 L HA 0.244 4.584 4.340 -0.000 0.000 0.271 227 L C 1.313 178.214 176.870 0.051 0.000 1.057 227 L CA -0.977 53.888 54.840 0.041 0.000 0.803 227 L CB 0.786 42.879 42.059 0.057 0.000 1.207 227 L HN 0.101 nan 8.230 nan 0.000 0.445 228 Q N 1.199 121.029 119.800 0.050 0.000 2.428 228 Q HA -0.003 4.337 4.340 -0.000 0.000 0.276 228 Q C 0.500 176.562 176.000 0.104 0.000 1.059 228 Q CA 0.074 55.920 55.803 0.071 0.000 0.923 228 Q CB 0.359 29.132 28.738 0.058 0.000 1.283 228 Q HN 0.476 nan 8.270 nan 0.000 0.447 229 N N 1.546 120.328 118.700 0.137 0.000 2.188 229 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 229 N C 1.443 177.070 175.510 0.195 0.000 1.018 229 N CA 1.032 54.198 53.050 0.193 0.000 0.858 229 N CB 0.004 38.626 38.487 0.225 0.000 0.989 229 N HN 0.562 nan 8.380 nan 0.000 0.426 230 E N 0.782 121.034 120.200 0.087 0.000 2.085 230 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 230 E C 1.526 178.177 176.600 0.085 0.000 0.994 230 E CA 1.623 58.048 56.400 0.042 0.000 0.801 230 E CB -0.551 29.168 29.700 0.031 0.000 0.743 230 E HN 0.238 nan 8.360 nan 0.000 0.453 231 T N 1.207 115.814 114.554 0.089 0.000 2.624 231 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 231 T C 1.744 176.461 174.700 0.029 0.000 1.041 231 T CA 1.660 63.801 62.100 0.067 0.000 1.159 231 T CB -0.618 68.297 68.868 0.077 0.000 0.863 231 T HN 0.243 nan 8.240 nan 0.000 0.434 232 L N 0.849 122.116 121.223 0.073 0.000 2.013 232 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 232 L C 2.373 179.234 176.870 -0.014 0.000 1.073 232 L CA 1.947 56.805 54.840 0.029 0.000 0.753 232 L CB -0.810 41.281 42.059 0.053 0.000 0.890 232 L HN 0.437 nan 8.230 nan 0.000 0.432 233 H N -0.873 118.156 119.070 -0.069 0.000 2.387 233 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 233 H C 2.314 177.531 175.328 -0.184 0.000 1.090 233 H CA 1.716 57.711 56.048 -0.089 0.000 1.332 233 H CB 0.034 29.764 29.762 -0.054 0.000 1.386 233 H HN 0.388 nan 8.280 nan 0.000 0.516 234 L N 0.260 121.401 121.223 -0.136 0.000 2.027 234 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 234 L C 2.977 179.285 176.870 -0.936 0.000 1.074 234 L CA 0.830 55.362 54.840 -0.513 0.000 0.745 234 L CB -0.459 41.327 42.059 -0.455 0.000 0.898 234 L HN 0.230 nan 8.230 nan 0.000 0.433 235 A N -0.371 122.117 122.820 -0.553 0.000 1.908 235 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 235 A C 2.310 179.748 177.584 -0.244 0.000 1.181 235 A CA 1.904 53.700 52.037 -0.401 0.000 0.627 235 A CB -0.825 18.090 19.000 -0.142 0.000 0.818 235 A HN 0.217 nan 8.150 nan 0.000 0.445 236 V N 1.333 121.143 119.914 -0.173 0.000 2.358 236 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 236 V C 2.542 178.612 176.094 -0.039 0.000 1.047 236 V CA 2.012 64.270 62.300 -0.070 0.000 1.035 236 V CB -0.957 30.822 31.823 -0.073 0.000 0.658 236 V HN 0.811 nan 8.190 nan 0.000 0.452 237 N N -0.041 118.602 118.700 -0.095 0.000 2.104 237 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 237 N C 1.950 177.533 175.510 0.121 0.000 1.024 237 N CA 1.839 54.887 53.050 -0.002 0.000 0.853 237 N CB -0.199 38.274 38.487 -0.023 0.000 1.008 237 N HN 0.479 nan 8.380 nan 0.000 0.424 238 Y N 1.383 121.668 120.300 -0.025 0.000 2.181 238 Y HA -0.009 4.540 4.550 -0.000 0.000 0.288 238 Y C 2.517 178.416 175.900 -0.002 0.000 1.146 238 Y CA 0.217 58.296 58.100 -0.035 0.000 1.164 238 Y CB -0.826 37.590 38.460 -0.073 0.000 0.982 238 Y HN 0.050 nan 8.280 nan 0.000 0.515 239 I N -0.063 120.591 120.570 0.141 0.000 2.179 239 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 239 I C 1.902 178.066 176.117 0.078 0.000 1.088 239 I CA 1.577 62.935 61.300 0.096 0.000 1.357 239 I CB -0.344 37.701 38.000 0.074 0.000 1.051 239 I HN 0.065 nan 8.210 nan 0.000 0.409 240 D N 0.590 121.029 120.400 0.065 0.000 2.219 240 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 240 D C 2.351 178.549 176.300 -0.170 0.000 0.970 240 D CA 1.052 55.049 54.000 -0.004 0.000 0.851 240 D CB -0.096 40.795 40.800 0.150 0.000 0.943 240 D HN 0.295 nan 8.370 nan 0.000 0.488 241 R N -0.708 119.775 120.500 -0.028 0.000 2.075 241 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 241 R C 2.184 178.442 176.300 -0.070 0.000 1.114 241 R CA 0.397 56.469 56.100 -0.046 0.000 0.972 241 R CB -0.366 29.950 30.300 0.027 0.000 0.869 241 R HN 0.118 nan 8.270 nan 0.000 0.437 242 F N 1.494 121.362 119.950 -0.138 0.000 2.069 242 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 242 F C 1.762 177.444 175.800 -0.196 0.000 1.113 242 F CA 1.524 59.443 58.000 -0.136 0.000 1.214 242 F CB -0.089 38.858 39.000 -0.089 0.000 0.978 242 F HN -0.087 nan 8.300 nan 0.000 0.474 243 L N -0.958 120.223 121.223 -0.070 0.000 2.362 243 L HA -0.155 4.185 4.340 -0.000 0.000 0.219 243 L C 2.412 178.936 176.870 -0.577 0.000 1.134 243 L CA 0.908 55.586 54.840 -0.269 0.000 0.807 243 L CB -0.725 41.170 42.059 -0.272 0.000 0.927 243 L HN 0.126 nan 8.230 nan 0.000 0.447 244 S N -0.802 114.515 115.700 -0.639 0.000 2.522 244 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 244 S C 1.754 176.227 174.600 -0.213 0.000 0.986 244 S CA 1.161 59.087 58.200 -0.457 0.000 0.929 244 S CB 0.068 63.088 63.200 -0.300 0.000 0.769 244 S HN 0.618 nan 8.310 nan 0.000 0.529 245 S N -0.970 114.576 115.700 -0.257 0.000 2.817 245 S HA 0.443 4.913 4.470 -0.000 0.000 0.262 245 S C 0.012 174.455 174.600 -0.262 0.000 1.051 245 S CA -0.588 57.484 58.200 -0.214 0.000 1.185 245 S CB 0.299 63.376 63.200 -0.205 0.000 1.152 245 S HN 0.183 nan 8.310 nan 0.000 0.653 246 M N 2.304 121.696 119.600 -0.346 0.000 2.197 246 M HA 0.491 4.971 4.480 -0.000 0.000 0.301 246 M C -0.844 175.368 176.300 -0.146 0.000 0.987 246 M CA -0.201 54.897 55.300 -0.336 0.000 0.921 246 M CB 1.608 33.768 32.600 -0.733 0.000 1.569 246 M HN -0.011 nan 8.290 nan 0.000 0.431 247 S N 2.172 117.831 115.700 -0.068 0.000 2.533 247 S HA 0.510 4.980 4.470 -0.000 0.000 0.282 247 S C -0.013 174.611 174.600 0.038 0.000 1.304 247 S CA -0.440 57.761 58.200 0.001 0.000 1.063 247 S CB 0.544 63.746 63.200 0.003 0.000 0.881 247 S HN 0.484 nan 8.310 nan 0.000 0.493 248 V N 4.224 124.183 119.914 0.074 0.000 2.876 248 V HA 0.451 4.571 4.120 -0.000 0.000 0.312 248 V C -0.659 175.479 176.094 0.073 0.000 1.085 248 V CA -0.928 61.428 62.300 0.093 0.000 0.945 248 V CB 1.951 33.858 31.823 0.141 0.000 1.017 248 V HN 0.570 nan 8.190 nan 0.000 0.428 249 L N 3.120 124.380 121.223 0.062 0.000 2.379 249 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 249 L C 1.593 178.496 176.870 0.055 0.000 1.084 249 L CA 0.142 55.013 54.840 0.052 0.000 0.802 249 L CB 0.929 43.014 42.059 0.043 0.000 1.175 249 L HN 0.557 nan 8.230 nan 0.000 0.448 250 R N 1.950 122.477 120.500 0.046 0.000 2.159 250 R HA -0.230 4.110 4.340 -0.000 0.000 0.249 250 R C 1.612 177.942 176.300 0.050 0.000 1.136 250 R CA 1.781 57.905 56.100 0.041 0.000 0.951 250 R CB -0.750 29.565 30.300 0.024 0.000 0.876 250 R HN 0.942 nan 8.270 nan 0.000 0.440 251 G N 0.326 109.159 108.800 0.055 0.000 2.625 251 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 251 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 251 G C 1.224 176.224 174.900 0.166 0.000 1.132 251 G CA 0.340 45.489 45.100 0.081 0.000 0.782 251 G HN 0.113 nan 8.290 nan 0.000 0.538 252 K N -0.488 119.977 120.400 0.109 0.000 2.367 252 K HA 0.237 4.557 4.320 -0.000 0.000 0.195 252 K C 2.015 178.623 176.600 0.012 0.000 1.060 252 K CA -0.350 55.971 56.287 0.058 0.000 1.022 252 K CB -0.138 32.381 32.500 0.031 0.000 0.894 252 K HN 0.275 nan 8.250 nan 0.000 0.540 253 L N 2.336 123.591 121.223 0.053 0.000 2.081 253 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 253 L C 2.269 179.158 176.870 0.032 0.000 1.080 253 L CA 1.971 56.840 54.840 0.048 0.000 0.754 253 L CB -0.383 41.716 42.059 0.065 0.000 0.893 253 L HN 0.252 nan 8.230 nan 0.000 0.433 254 Q N -1.492 118.346 119.800 0.062 0.000 2.245 254 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 254 Q C 2.175 178.205 176.000 0.049 0.000 0.955 254 Q CA 1.170 57.017 55.803 0.074 0.000 0.870 254 Q CB -0.057 28.706 28.738 0.041 0.000 0.945 254 Q HN 0.529 nan 8.270 nan 0.000 0.461 255 L N 0.036 121.098 121.223 -0.268 0.000 2.056 255 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 255 L C 2.060 178.743 176.870 -0.312 0.000 1.078 255 L CA 1.303 55.752 54.840 -0.652 0.000 0.749 255 L CB -0.537 40.848 42.059 -1.124 0.000 0.901 255 L HN 0.031 nan 8.230 nan 0.000 0.433 256 V N 0.215 119.975 119.914 -0.256 0.000 2.255 256 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 256 V C 2.614 178.602 176.094 -0.176 0.000 1.051 256 V CA 1.996 64.108 62.300 -0.313 0.000 1.018 256 V CB -1.678 29.966 31.823 -0.298 0.000 0.641 256 V HN 0.624 nan 8.190 nan 0.000 0.445 257 G N -0.877 107.911 108.800 -0.019 0.000 2.422 257 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 257 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 257 G C 1.672 176.668 174.900 0.161 0.000 1.146 257 G CA 1.503 46.665 45.100 0.104 0.000 0.769 257 G HN 0.487 nan 8.290 nan 0.000 0.547 258 T N 1.471 116.146 114.554 0.202 0.000 2.777 258 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 258 T C 2.811 177.522 174.700 0.020 0.000 1.040 258 T CA 1.374 63.630 62.100 0.259 0.000 1.141 258 T CB -0.270 68.788 68.868 0.316 0.000 0.868 258 T HN 0.363 nan 8.240 nan 0.000 0.444 259 A N 1.446 124.210 122.820 -0.093 0.000 1.898 259 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 259 A C 2.656 180.146 177.584 -0.156 0.000 1.181 259 A CA 1.649 53.575 52.037 -0.184 0.000 0.620 259 A CB -1.097 17.770 19.000 -0.222 0.000 0.819 259 A HN 0.483 nan 8.150 nan 0.000 0.442 260 A N -0.916 121.849 122.820 -0.092 0.000 1.908 260 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 260 A C 2.180 179.784 177.584 0.033 0.000 1.181 260 A CA 2.376 54.430 52.037 0.028 0.000 0.627 260 A CB -0.494 18.527 19.000 0.035 0.000 0.818 260 A HN 0.516 nan 8.150 nan 0.000 0.445 261 M N -1.014 118.586 119.600 0.000 0.000 2.132 261 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 261 M C 1.852 178.105 176.300 -0.079 0.000 1.065 261 M CA 1.378 56.705 55.300 0.044 0.000 1.122 261 M CB -0.578 32.140 32.600 0.197 0.000 1.365 261 M HN 0.361 nan 8.290 nan 0.000 0.411 262 L N -0.137 120.794 121.223 -0.487 0.000 2.012 262 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 262 L C 2.049 178.754 176.870 -0.275 0.000 1.073 262 L CA 1.956 56.292 54.840 -0.839 0.000 0.748 262 L CB -0.958 40.517 42.059 -0.973 0.000 0.891 262 L HN 0.406 nan 8.230 nan 0.000 0.431 263 L N -0.862 120.285 121.223 -0.126 0.000 2.017 263 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 263 L C 2.665 179.652 176.870 0.195 0.000 1.073 263 L CA 1.195 56.046 54.840 0.018 0.000 0.745 263 L CB -0.919 41.134 42.059 -0.010 0.000 0.894 263 L HN 0.378 nan 8.230 nan 0.000 0.432 264 A N -0.520 122.442 122.820 0.236 0.000 1.908 264 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 264 A C 2.503 180.200 177.584 0.189 0.000 1.181 264 A CA 2.212 54.367 52.037 0.197 0.000 0.627 264 A CB -0.650 18.331 19.000 -0.032 0.000 0.818 264 A HN 0.396 nan 8.150 nan 0.000 0.445 265 S N -0.165 115.616 115.700 0.134 0.000 2.356 265 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 265 S C 1.938 176.620 174.600 0.136 0.000 1.032 265 S CA 1.575 59.859 58.200 0.141 0.000 1.005 265 S CB -0.268 63.049 63.200 0.196 0.000 0.867 265 S HN 0.616 nan 8.310 nan 0.000 0.449 266 K N -0.004 120.468 120.400 0.120 0.000 2.147 266 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 266 K C 1.830 178.524 176.600 0.157 0.000 1.049 266 K CA 1.213 57.570 56.287 0.116 0.000 0.936 266 K CB -0.246 32.303 32.500 0.081 0.000 0.722 266 K HN 0.380 nan 8.250 nan 0.000 0.446 267 F N 1.449 121.441 119.950 0.069 0.000 2.219 267 F HA -0.099 4.428 4.527 -0.000 0.000 0.294 267 F C 2.275 178.114 175.800 0.064 0.000 1.086 267 F CA 1.287 59.334 58.000 0.078 0.000 1.330 267 F CB 0.283 39.358 39.000 0.126 0.000 1.047 267 F HN -0.100 nan 8.300 nan 0.000 0.495 268 E N 0.027 120.362 120.200 0.226 0.000 2.244 268 E HA 0.043 4.393 4.350 -0.000 0.000 0.196 268 E C 0.396 177.015 176.600 0.033 0.000 0.939 268 E CA 0.121 56.594 56.400 0.122 0.000 0.884 268 E CB -0.089 29.744 29.700 0.221 0.000 0.850 268 E HN 0.128 nan 8.360 nan 0.000 0.481 269 E N 0.737 120.964 120.200 0.044 0.000 2.398 269 E HA 0.004 4.354 4.350 -0.000 0.000 0.263 269 E C 1.387 177.972 176.600 -0.025 0.000 1.046 269 E CA 0.050 56.445 56.400 -0.008 0.000 0.908 269 E CB 0.755 30.445 29.700 -0.017 0.000 0.963 269 E HN 0.244 nan 8.360 nan 0.000 0.431 270 I N 1.475 122.007 120.570 -0.063 0.000 2.208 270 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 270 I C 0.504 176.688 176.117 0.111 0.000 1.097 270 I CA 1.458 62.755 61.300 -0.005 0.000 1.363 270 I CB -0.082 37.909 38.000 -0.015 0.000 1.051 270 I HN 0.463 nan 8.210 nan 0.000 0.413 271 Y N -0.957 119.362 120.300 0.032 0.000 2.436 271 Y HA 0.587 5.137 4.550 -0.000 0.000 0.327 271 Y C -3.081 172.857 175.900 0.064 0.000 1.138 271 Y CA -3.208 54.916 58.100 0.040 0.000 1.042 271 Y CB -0.164 38.316 38.460 0.034 0.000 1.302 271 Y HN -0.234 nan 8.280 nan 0.000 0.439 272 P HA 0.305 nan 4.420 nan 0.000 0.274 272 P C -2.627 174.822 177.300 0.248 0.000 1.237 272 P CA -1.220 61.992 63.100 0.186 0.000 0.793 272 P CB 0.563 32.368 31.700 0.175 0.000 0.977 273 P HA 0.067 nan 4.420 nan 0.000 0.269 273 P C -0.012 177.432 177.300 0.239 0.000 1.217 273 P CA 0.258 63.446 63.100 0.146 0.000 0.783 273 P CB 0.292 31.850 31.700 -0.236 0.000 0.898 274 E N -0.037 120.265 120.200 0.170 0.000 2.392 274 E HA 0.019 4.369 4.350 -0.000 0.000 0.259 274 E C 1.195 177.947 176.600 0.253 0.000 1.108 274 E CA -0.564 55.940 56.400 0.173 0.000 0.916 274 E CB 0.406 30.178 29.700 0.119 0.000 0.989 274 E HN 0.094 nan 8.360 nan 0.000 0.432 275 V N 2.110 122.151 119.914 0.212 0.000 2.380 275 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 275 V C 2.137 178.378 176.094 0.244 0.000 1.063 275 V CA 2.369 64.807 62.300 0.229 0.000 1.055 275 V CB -0.907 30.985 31.823 0.115 0.000 0.657 275 V HN 0.859 nan 8.190 nan 0.000 0.455 276 A N -0.182 122.741 122.820 0.172 0.000 1.948 276 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 276 A C 2.186 179.877 177.584 0.179 0.000 1.177 276 A CA 1.968 54.100 52.037 0.158 0.000 0.636 276 A CB -0.445 18.625 19.000 0.118 0.000 0.815 276 A HN 0.552 nan 8.150 nan 0.000 0.449 277 E N -0.698 119.570 120.200 0.114 0.000 2.106 277 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 277 E C 1.594 178.146 176.600 -0.079 0.000 0.984 277 E CA 0.964 57.356 56.400 -0.014 0.000 0.806 277 E CB -0.481 29.035 29.700 -0.306 0.000 0.750 277 E HN 0.760 nan 8.360 nan 0.000 0.458 278 F N 0.134 120.083 119.950 -0.002 0.000 2.456 278 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 278 F C 2.261 178.160 175.800 0.165 0.000 1.104 278 F CA 0.310 58.339 58.000 0.048 0.000 1.435 278 F CB -0.060 38.947 39.000 0.011 0.000 1.078 278 F HN -0.144 nan 8.300 nan 0.000 0.546 279 V N -1.162 118.944 119.914 0.320 0.000 2.488 279 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 279 V C 1.999 178.239 176.094 0.244 0.000 1.046 279 V CA 1.418 63.877 62.300 0.265 0.000 1.053 279 V CB -0.878 31.072 31.823 0.211 0.000 0.679 279 V HN 0.368 nan 8.190 nan 0.000 0.458 280 Y N 2.034 122.422 120.300 0.146 0.000 2.145 280 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 280 Y C 2.260 178.264 175.900 0.173 0.000 1.145 280 Y CA 2.216 60.397 58.100 0.136 0.000 1.148 280 Y CB -0.206 38.334 38.460 0.132 0.000 0.981 280 Y HN 0.372 nan 8.280 nan 0.000 0.507 281 I N -1.110 119.657 120.570 0.328 0.000 3.083 281 I HA -0.079 4.091 4.170 -0.000 0.000 0.273 281 I C 1.319 177.673 176.117 0.395 0.000 1.297 281 I CA 1.604 63.119 61.300 0.359 0.000 1.452 281 I CB -0.805 37.420 38.000 0.375 0.000 1.078 281 I HN 0.343 nan 8.210 nan 0.000 0.484 282 T N -3.638 111.054 114.554 0.230 0.000 3.134 282 T HA 0.169 4.519 4.350 -0.000 0.000 0.260 282 T C 0.482 175.126 174.700 -0.094 0.000 1.027 282 T CA -0.163 61.992 62.100 0.091 0.000 0.913 282 T CB -0.279 68.685 68.868 0.161 0.000 1.046 282 T HN 0.410 nan 8.240 nan 0.000 0.553 283 D N 1.967 122.288 120.400 -0.132 0.000 2.870 283 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 283 D C -0.316 175.898 176.300 -0.143 0.000 1.147 283 D CA 1.121 55.010 54.000 -0.186 0.000 0.757 283 D CB -1.810 38.892 40.800 -0.164 0.000 1.091 283 D HN 0.619 nan 8.370 nan 0.000 0.429 284 D N -1.925 118.421 120.400 -0.090 0.000 2.737 284 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 284 D C 1.057 177.288 176.300 -0.115 0.000 1.155 284 D CA 1.492 55.465 54.000 -0.045 0.000 0.667 284 D CB -1.000 39.790 40.800 -0.017 0.000 1.060 284 D HN 0.346 nan 8.370 nan 0.000 0.427 285 T N -1.495 112.912 114.554 -0.245 0.000 2.867 285 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 285 T C 0.517 174.908 174.700 -0.514 0.000 1.057 285 T CA 1.125 62.943 62.100 -0.469 0.000 1.136 285 T CB 0.020 68.414 68.868 -0.790 0.000 0.874 285 T HN 0.300 nan 8.240 nan 0.000 0.466 286 Y N 0.846 121.150 120.300 0.005 0.000 2.524 286 Y HA 0.477 5.027 4.550 -0.000 0.000 0.344 286 Y C 0.678 176.597 175.900 0.032 0.000 1.012 286 Y CA -2.106 56.004 58.100 0.017 0.000 1.068 286 Y CB 0.750 39.223 38.460 0.023 0.000 1.249 286 Y HN -0.113 nan 8.280 nan 0.000 0.468 287 T N -2.245 112.426 114.554 0.195 0.000 2.882 287 T HA 0.185 4.535 4.350 -0.000 0.000 0.287 287 T C 1.155 175.931 174.700 0.126 0.000 1.014 287 T CA -0.741 61.434 62.100 0.126 0.000 1.049 287 T CB 1.193 70.113 68.868 0.087 0.000 1.001 287 T HN 0.833 nan 8.240 nan 0.000 0.525 288 K N 0.857 121.320 120.400 0.105 0.000 2.160 288 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 288 K C 2.194 178.834 176.600 0.066 0.000 1.047 288 K CA 1.600 57.944 56.287 0.095 0.000 0.930 288 K CB -0.163 32.389 32.500 0.086 0.000 0.720 288 K HN 0.701 nan 8.250 nan 0.000 0.450 289 K N 0.525 120.959 120.400 0.057 0.000 2.025 289 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 289 K C 2.176 178.790 176.600 0.022 0.000 1.049 289 K CA 1.690 57.999 56.287 0.036 0.000 0.933 289 K CB 0.041 32.560 32.500 0.033 0.000 0.714 289 K HN 0.249 nan 8.250 nan 0.000 0.438 290 Q N -0.172 119.648 119.800 0.033 0.000 2.170 290 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 290 Q C 2.005 177.980 176.000 -0.043 0.000 0.976 290 Q CA 1.398 57.202 55.803 0.000 0.000 0.858 290 Q CB 0.118 28.875 28.738 0.032 0.000 0.907 290 Q HN 0.151 nan 8.270 nan 0.000 0.433 291 V N 0.428 120.337 119.914 -0.009 0.000 2.323 291 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 291 V C 2.035 178.099 176.094 -0.050 0.000 1.041 291 V CA 1.106 63.384 62.300 -0.037 0.000 1.025 291 V CB -0.330 31.509 31.823 0.027 0.000 0.656 291 V HN 0.335 nan 8.190 nan 0.000 0.451 292 L N -0.088 121.125 121.223 -0.016 0.000 2.046 292 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 292 L C 2.560 179.432 176.870 0.004 0.000 1.077 292 L CA 1.844 56.679 54.840 -0.007 0.000 0.747 292 L CB -1.401 40.668 42.059 0.017 0.000 0.896 292 L HN 0.313 nan 8.230 nan 0.000 0.432 293 R N -1.421 119.073 120.500 -0.009 0.000 2.092 293 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 293 R C 2.117 178.410 176.300 -0.011 0.000 1.119 293 R CA 1.270 57.360 56.100 -0.016 0.000 0.970 293 R CB -0.305 29.969 30.300 -0.042 0.000 0.864 293 R HN 0.187 nan 8.270 nan 0.000 0.440 294 M N 1.156 120.721 119.600 -0.058 0.000 2.229 294 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 294 M C 1.920 178.151 176.300 -0.115 0.000 1.063 294 M CA 1.640 56.877 55.300 -0.104 0.000 1.114 294 M CB -0.118 32.369 32.600 -0.187 0.000 1.387 294 M HN 0.059 nan 8.290 nan 0.000 0.420 295 E N -1.440 118.701 120.200 -0.098 0.000 2.077 295 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 295 E C 2.003 178.547 176.600 -0.093 0.000 0.989 295 E CA 1.609 57.935 56.400 -0.123 0.000 0.800 295 E CB -0.349 29.283 29.700 -0.114 0.000 0.746 295 E HN 0.805 nan 8.360 nan 0.000 0.452 296 H N -0.224 118.778 119.070 -0.114 0.000 2.321 296 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 296 H C 2.228 177.504 175.328 -0.087 0.000 1.087 296 H CA 1.670 57.663 56.048 -0.092 0.000 1.319 296 H CB -0.043 29.698 29.762 -0.035 0.000 1.379 296 H HN 0.210 nan 8.280 nan 0.000 0.501 297 L N 0.252 121.589 121.223 0.190 0.000 2.042 297 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 297 L C 2.268 179.237 176.870 0.165 0.000 1.076 297 L CA 1.338 56.287 54.840 0.181 0.000 0.749 297 L CB -0.696 41.465 42.059 0.169 0.000 0.893 297 L HN 0.270 nan 8.230 nan 0.000 0.432 298 V N -0.441 119.500 119.914 0.044 0.000 2.295 298 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 298 V C 2.595 178.617 176.094 -0.120 0.000 1.049 298 V CA 1.958 64.269 62.300 0.018 0.000 1.024 298 V CB -0.591 31.087 31.823 -0.242 0.000 0.648 298 V HN 0.437 nan 8.190 nan 0.000 0.447 299 L N -0.051 120.981 121.223 -0.318 0.000 2.043 299 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 299 L C 2.610 179.183 176.870 -0.494 0.000 1.075 299 L CA 2.201 56.647 54.840 -0.655 0.000 0.752 299 L CB -0.635 40.780 42.059 -1.073 0.000 0.891 299 L HN 0.349 nan 8.230 nan 0.000 0.432 300 K N 0.050 120.310 120.400 -0.233 0.000 2.026 300 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 300 K C 1.965 178.548 176.600 -0.029 0.000 1.048 300 K CA 1.491 57.748 56.287 -0.050 0.000 0.929 300 K CB 0.017 32.555 32.500 0.065 0.000 0.713 300 K HN 0.083 nan 8.250 nan 0.000 0.439 301 V N 1.604 121.509 119.914 -0.015 0.000 2.515 301 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 301 V C 2.038 178.098 176.094 -0.058 0.000 1.058 301 V CA 1.323 63.594 62.300 -0.049 0.000 1.064 301 V CB -0.246 31.515 31.823 -0.104 0.000 0.675 301 V HN 0.331 nan 8.190 nan 0.000 0.461 302 L N 0.588 121.769 121.223 -0.070 0.000 2.591 302 L HA 0.073 4.413 4.340 -0.000 0.000 0.228 302 L C 1.324 178.144 176.870 -0.082 0.000 1.133 302 L CA 0.821 55.599 54.840 -0.103 0.000 0.880 302 L CB -0.878 41.063 42.059 -0.197 0.000 1.033 302 L HN 0.666 nan 8.230 nan 0.000 0.450 303 T N -3.679 110.848 114.554 -0.044 0.000 3.946 303 T HA -0.324 4.026 4.350 -0.000 0.000 0.356 303 T C 0.411 175.227 174.700 0.193 0.000 0.758 303 T CA 0.657 62.809 62.100 0.087 0.000 1.911 303 T CB -2.809 66.096 68.868 0.061 0.000 1.835 303 T HN 0.354 nan 8.240 nan 0.000 0.807 304 F N -1.223 118.661 119.950 -0.111 0.000 3.021 304 F HA -0.173 4.354 4.527 -0.000 0.000 0.294 304 F C 0.740 176.466 175.800 -0.123 0.000 0.761 304 F CA 1.264 59.193 58.000 -0.118 0.000 1.102 304 F CB -1.370 37.584 39.000 -0.077 0.000 1.380 304 F HN 0.498 nan 8.300 nan 0.000 0.387 305 D N 1.874 122.261 120.400 -0.021 0.000 2.517 305 D HA 0.280 4.920 4.640 -0.000 0.000 0.220 305 D C 1.235 177.427 176.300 -0.179 0.000 1.158 305 D CA 0.041 54.010 54.000 -0.051 0.000 0.992 305 D CB 0.210 40.992 40.800 -0.030 0.000 1.058 305 D HN 0.354 nan 8.370 nan 0.000 0.516 306 L N 0.299 121.375 121.223 -0.245 0.000 2.590 306 L HA 0.171 4.511 4.340 -0.000 0.000 0.227 306 L C 1.475 178.021 176.870 -0.541 0.000 1.099 306 L CA 0.098 54.637 54.840 -0.502 0.000 0.872 306 L CB 0.274 41.991 42.059 -0.570 0.000 1.088 306 L HN 0.134 nan 8.230 nan 0.000 0.479 307 A N 1.307 123.910 122.820 -0.362 0.000 3.074 307 A HA 0.558 4.878 4.320 -0.000 0.000 0.251 307 A C 0.741 178.277 177.584 -0.079 0.000 1.695 307 A CA -0.161 51.732 52.037 -0.239 0.000 1.343 307 A CB -0.723 18.380 19.000 0.173 0.000 1.078 307 A HN 0.209 nan 8.150 nan 0.000 0.644 308 A N 1.549 124.322 122.820 -0.078 0.000 2.340 308 A HA 0.658 4.978 4.320 -0.000 0.000 0.268 308 A C -2.532 175.036 177.584 -0.027 0.000 1.100 308 A CA -1.531 50.495 52.037 -0.020 0.000 0.803 308 A CB -0.018 19.008 19.000 0.043 0.000 1.043 308 A HN 0.408 nan 8.150 nan 0.000 0.488 309 P HA 0.289 nan 4.420 nan 0.000 0.271 309 P C -0.098 177.222 177.300 0.033 0.000 1.216 309 P CA 0.239 63.316 63.100 -0.039 0.000 0.776 309 P CB 0.889 32.592 31.700 0.006 0.000 0.881 310 T N -2.122 112.441 114.554 0.014 0.000 2.901 310 T HA 0.291 4.641 4.350 -0.000 0.000 0.293 310 T C 0.971 175.727 174.700 0.092 0.000 1.084 310 T CA -0.756 61.377 62.100 0.054 0.000 1.008 310 T CB 0.602 69.458 68.868 -0.019 0.000 1.170 310 T HN -0.045 nan 8.240 nan 0.000 0.509 311 V N 1.490 121.470 119.914 0.109 0.000 2.324 311 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 311 V C 2.782 178.821 176.094 -0.091 0.000 1.060 311 V CA 2.468 64.809 62.300 0.068 0.000 1.042 311 V CB -1.273 30.615 31.823 0.107 0.000 0.650 311 V HN 0.937 nan 8.190 nan 0.000 0.450 312 N N -0.044 118.466 118.700 -0.317 0.000 2.061 312 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 312 N C 1.937 177.300 175.510 -0.246 0.000 1.030 312 N CA 1.899 54.740 53.050 -0.348 0.000 0.856 312 N CB -0.248 37.939 38.487 -0.499 0.000 1.023 312 N HN 0.594 nan 8.380 nan 0.000 0.424 313 Q N -1.479 118.182 119.800 -0.231 0.000 2.124 313 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 313 Q C 1.664 177.415 176.000 -0.414 0.000 0.977 313 Q CA 1.154 56.785 55.803 -0.286 0.000 0.850 313 Q CB -0.151 28.396 28.738 -0.317 0.000 0.901 313 Q HN 0.399 nan 8.270 nan 0.000 0.429 314 F N 0.465 120.203 119.950 -0.354 0.000 2.163 314 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 314 F C 2.002 177.200 175.800 -1.004 0.000 1.094 314 F CA 0.843 58.461 58.000 -0.637 0.000 1.290 314 F CB -0.256 38.395 39.000 -0.582 0.000 1.017 314 F HN 0.013 nan 8.300 nan 0.000 0.483 315 L N -0.698 120.205 121.223 -0.533 0.000 2.013 315 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 315 L C 2.417 178.701 176.870 -0.977 0.000 1.073 315 L CA 1.815 56.220 54.840 -0.725 0.000 0.753 315 L CB -1.110 40.624 42.059 -0.542 0.000 0.890 315 L HN 0.146 nan 8.230 nan 0.000 0.432 316 T N -1.058 113.172 114.554 -0.540 0.000 2.652 316 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 316 T C 1.881 176.522 174.700 -0.098 0.000 1.039 316 T CA 1.291 63.254 62.100 -0.228 0.000 1.153 316 T CB -0.165 68.655 68.868 -0.081 0.000 0.863 316 T HN 0.341 nan 8.240 nan 0.000 0.428 317 Q N 0.018 119.740 119.800 -0.130 0.000 2.135 317 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 317 Q C 2.143 178.267 176.000 0.206 0.000 0.981 317 Q CA 1.413 57.277 55.803 0.101 0.000 0.856 317 Q CB -0.505 28.228 28.738 -0.008 0.000 0.902 317 Q HN 0.617 nan 8.270 nan 0.000 0.425 318 Y N -0.615 119.576 120.300 -0.181 0.000 2.263 318 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 318 Y C 2.118 177.889 175.900 -0.216 0.000 1.130 318 Y CA -0.106 57.741 58.100 -0.421 0.000 1.179 318 Y CB -0.730 37.289 38.460 -0.735 0.000 0.998 318 Y HN 0.029 nan 8.280 nan 0.000 0.532 319 F N -0.097 119.897 119.950 0.074 0.000 2.269 319 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 319 F C 2.029 177.927 175.800 0.163 0.000 1.082 319 F CA 0.521 58.620 58.000 0.165 0.000 1.360 319 F CB -1.365 37.745 39.000 0.182 0.000 1.041 319 F HN 0.022 nan 8.300 nan 0.000 0.512 320 L N -1.000 120.429 121.223 0.342 0.000 2.549 320 L HA -0.174 4.166 4.340 -0.000 0.000 0.230 320 L C 1.429 178.342 176.870 0.073 0.000 1.162 320 L CA 0.950 55.885 54.840 0.157 0.000 0.834 320 L CB -0.715 41.350 42.059 0.010 0.000 0.947 320 L HN 0.284 nan 8.230 nan 0.000 0.452 321 H N -0.530 118.577 119.070 0.062 0.000 2.505 321 H HA 0.205 4.761 4.556 -0.000 0.000 0.286 321 H C 0.117 175.509 175.328 0.108 0.000 1.072 321 H CA -0.228 55.834 56.048 0.023 0.000 1.141 321 H CB 0.502 30.221 29.762 -0.071 0.000 1.550 321 H HN 0.446 nan 8.280 nan 0.000 0.547 322 Q N 1.288 121.248 119.800 0.267 0.000 2.307 322 Q HA 0.032 4.372 4.340 -0.000 0.000 0.259 322 Q C 0.628 176.683 176.000 0.092 0.000 0.998 322 Q CA -0.227 55.703 55.803 0.211 0.000 0.923 322 Q CB 1.707 30.568 28.738 0.204 0.000 1.196 322 Q HN 0.304 nan 8.270 nan 0.000 0.416 323 Q N 2.120 121.956 119.800 0.061 0.000 2.002 323 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 323 Q C -1.252 174.756 176.000 0.012 0.000 0.988 323 Q CA 1.299 57.114 55.803 0.019 0.000 0.843 323 Q CB -0.479 28.267 28.738 0.013 0.000 0.908 323 Q HN 0.544 nan 8.270 nan 0.000 0.420 324 P HA 0.328 nan 4.420 nan 0.000 0.297 324 P C -1.639 175.666 177.300 0.009 0.000 1.331 324 P CA -0.198 62.904 63.100 0.004 0.000 0.803 324 P CB 1.524 33.221 31.700 -0.005 0.000 0.929 325 A N 3.858 126.680 122.820 0.005 0.000 2.450 325 A HA 0.236 4.556 4.320 -0.000 0.000 0.255 325 A C 0.309 177.868 177.584 -0.042 0.000 1.096 325 A CA -0.216 51.818 52.037 -0.004 0.000 0.778 325 A CB -0.261 18.738 19.000 -0.002 0.000 1.031 325 A HN 0.672 nan 8.150 nan 0.000 0.494 326 N N 1.943 120.596 118.700 -0.077 0.000 2.399 326 N HA 0.182 4.922 4.740 -0.000 0.000 0.280 326 N C 0.319 175.714 175.510 -0.191 0.000 1.008 326 N CA -0.535 52.444 53.050 -0.118 0.000 0.894 326 N CB 1.648 40.070 38.487 -0.108 0.000 1.273 326 N HN 0.530 nan 8.380 nan 0.000 0.486 327 C N 2.666 121.831 119.300 -0.224 0.000 2.464 327 C HA 0.064 4.524 4.460 -0.000 0.000 0.278 327 C C 2.445 177.142 174.990 -0.489 0.000 1.375 327 C CA 0.352 59.200 59.018 -0.284 0.000 1.761 327 C CB -0.525 27.110 27.740 -0.174 0.000 1.944 327 C HN 0.741 nan 8.230 nan 0.000 0.509 328 K N 0.952 121.026 120.400 -0.543 0.000 2.103 328 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 328 K C 1.837 178.345 176.600 -0.153 0.000 1.052 328 K CA 1.011 57.055 56.287 -0.404 0.000 0.945 328 K CB -0.010 32.331 32.500 -0.265 0.000 0.722 328 K HN 0.295 nan 8.250 nan 0.000 0.443 329 V N 1.673 121.494 119.914 -0.155 0.000 2.407 329 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 329 V C 1.866 177.926 176.094 -0.057 0.000 1.055 329 V CA 1.817 64.056 62.300 -0.100 0.000 1.049 329 V CB -0.374 31.368 31.823 -0.135 0.000 0.662 329 V HN 0.367 nan 8.190 nan 0.000 0.455 330 E N 0.046 120.125 120.200 -0.201 0.000 2.072 330 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 330 E C 2.432 179.131 176.600 0.165 0.000 0.985 330 E CA 1.452 57.682 56.400 -0.284 0.000 0.801 330 E CB -0.182 29.142 29.700 -0.626 0.000 0.750 330 E HN 0.520 nan 8.360 nan 0.000 0.452 331 S N 1.186 117.005 115.700 0.197 0.000 2.356 331 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 331 S C 1.919 176.710 174.600 0.319 0.000 1.032 331 S CA 0.706 59.148 58.200 0.404 0.000 1.005 331 S CB -0.183 63.324 63.200 0.510 0.000 0.867 331 S HN 0.136 nan 8.310 nan 0.000 0.449 332 L N 1.693 123.032 121.223 0.193 0.000 2.141 332 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 332 L C 2.196 179.137 176.870 0.118 0.000 1.094 332 L CA 1.545 56.468 54.840 0.137 0.000 0.763 332 L CB -0.884 41.221 42.059 0.075 0.000 0.908 332 L HN 0.237 nan 8.230 nan 0.000 0.437 333 A N -0.998 121.942 122.820 0.199 0.000 1.929 333 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 333 A C 2.186 179.890 177.584 0.200 0.000 1.176 333 A CA 1.597 53.788 52.037 0.257 0.000 0.628 333 A CB -0.412 18.924 19.000 0.560 0.000 0.816 333 A HN 0.421 nan 8.150 nan 0.000 0.444 334 M N -1.531 118.230 119.600 0.267 0.000 2.117 334 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 334 M C 2.161 178.403 176.300 -0.098 0.000 1.065 334 M CA 1.411 56.826 55.300 0.193 0.000 1.114 334 M CB -1.089 31.729 32.600 0.363 0.000 1.361 334 M HN 0.563 nan 8.290 nan 0.000 0.408 335 F N 1.544 121.194 119.950 -0.500 0.000 2.134 335 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 335 F C 1.998 177.463 175.800 -0.559 0.000 1.097 335 F CA 1.454 58.835 58.000 -1.031 0.000 1.264 335 F CB -0.486 37.996 39.000 -0.862 0.000 1.001 335 F HN -0.010 nan 8.300 nan 0.000 0.479 336 L N -0.345 120.550 121.223 -0.547 0.000 2.109 336 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 336 L C 2.770 179.387 176.870 -0.422 0.000 1.086 336 L CA 1.174 55.671 54.840 -0.572 0.000 0.760 336 L CB -1.608 40.234 42.059 -0.360 0.000 0.910 336 L HN 0.321 nan 8.230 nan 0.000 0.437 337 G N -0.384 108.270 108.800 -0.242 0.000 2.408 337 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 337 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 337 G C 1.484 176.290 174.900 -0.156 0.000 1.150 337 G CA 0.624 45.643 45.100 -0.135 0.000 0.776 337 G HN 0.381 nan 8.290 nan 0.000 0.542 338 E N -0.243 119.828 120.200 -0.215 0.000 2.152 338 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 338 E C 2.466 178.859 176.600 -0.344 0.000 0.983 338 E CA 0.197 56.446 56.400 -0.252 0.000 0.818 338 E CB -0.138 29.454 29.700 -0.180 0.000 0.758 338 E HN 0.424 nan 8.360 nan 0.000 0.467 339 L N 0.582 121.520 121.223 -0.474 0.000 2.141 339 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 339 L C 2.595 179.286 176.870 -0.299 0.000 1.094 339 L CA 1.247 55.828 54.840 -0.432 0.000 0.763 339 L CB -0.453 41.265 42.059 -0.568 0.000 0.908 339 L HN 0.244 nan 8.230 nan 0.000 0.437 340 S N 0.019 115.484 115.700 -0.393 0.000 2.442 340 S HA -0.135 4.335 4.470 -0.000 0.000 0.236 340 S C 1.887 176.390 174.600 -0.162 0.000 1.007 340 S CA 0.731 58.624 58.200 -0.512 0.000 0.965 340 S CB -0.609 62.047 63.200 -0.907 0.000 0.773 340 S HN 0.396 nan 8.310 nan 0.000 0.504 341 L N 0.542 121.655 121.223 -0.184 0.000 2.191 341 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 341 L C 2.420 179.273 176.870 -0.028 0.000 1.103 341 L CA 0.799 55.566 54.840 -0.122 0.000 0.769 341 L CB -0.622 41.294 42.059 -0.239 0.000 0.908 341 L HN 0.327 nan 8.230 nan 0.000 0.438 342 I N -0.541 120.008 120.570 -0.034 0.000 2.353 342 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 342 I C 0.295 176.464 176.117 0.087 0.000 1.119 342 I CA 1.176 62.478 61.300 0.004 0.000 1.417 342 I CB -0.559 37.385 38.000 -0.093 0.000 1.078 342 I HN 0.211 nan 8.210 nan 0.000 0.421 343 D N 1.191 121.677 120.400 0.144 0.000 2.460 343 D HA 0.359 4.999 4.640 -0.000 0.000 0.232 343 D C 1.119 177.488 176.300 0.116 0.000 1.079 343 D CA -0.045 54.042 54.000 0.145 0.000 0.864 343 D CB 1.910 42.801 40.800 0.153 0.000 1.048 343 D HN -0.019 nan 8.370 nan 0.000 0.523 344 A N 2.327 125.183 122.820 0.059 0.000 1.940 344 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 344 A C 1.028 178.590 177.584 -0.037 0.000 1.176 344 A CA 1.180 53.229 52.037 0.020 0.000 0.631 344 A CB -0.048 18.922 19.000 -0.050 0.000 0.814 344 A HN 0.405 nan 8.150 nan 0.000 0.446 345 D N -1.040 119.315 120.400 -0.076 0.000 2.274 345 D HA 0.370 5.010 4.640 -0.000 0.000 0.239 345 D C -2.073 174.091 176.300 -0.227 0.000 1.104 345 D CA -2.129 51.790 54.000 -0.135 0.000 0.840 345 D CB 1.474 42.206 40.800 -0.115 0.000 1.100 345 D HN 0.084 nan 8.370 nan 0.000 0.477 346 P HA 0.072 nan 4.420 nan 0.000 0.266 346 P C 0.255 177.452 177.300 -0.173 0.000 1.381 346 P CA 0.009 62.925 63.100 -0.307 0.000 0.940 346 P CB 0.125 31.663 31.700 -0.270 0.000 1.435 347 Y N -0.509 119.843 120.300 0.087 0.000 2.475 347 Y HA 0.042 4.592 4.550 -0.000 0.000 0.289 347 Y C 2.115 178.061 175.900 0.077 0.000 1.121 347 Y CA -0.003 58.196 58.100 0.165 0.000 1.257 347 Y CB -1.050 37.473 38.460 0.104 0.000 1.026 347 Y HN -0.168 nan 8.280 nan 0.000 0.555 348 L N 1.035 122.338 121.223 0.134 0.000 2.197 348 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 348 L C 2.162 179.035 176.870 0.006 0.000 1.095 348 L CA 1.764 56.649 54.840 0.074 0.000 0.764 348 L CB -0.880 41.193 42.059 0.024 0.000 0.897 348 L HN 0.333 nan 8.230 nan 0.000 0.436 349 K N -2.595 117.735 120.400 -0.118 0.000 2.487 349 K HA -0.059 4.261 4.320 -0.000 0.000 0.192 349 K C -0.485 175.898 176.600 -0.362 0.000 1.027 349 K CA 0.169 56.287 56.287 -0.283 0.000 1.054 349 K CB 0.018 32.249 32.500 -0.448 0.000 0.824 349 K HN 0.076 nan 8.250 nan 0.000 0.510 350 Y N 1.137 121.454 120.300 0.029 0.000 2.429 350 Y HA 0.358 4.908 4.550 -0.000 0.000 0.342 350 Y C 0.072 175.963 175.900 -0.016 0.000 1.004 350 Y CA -1.372 56.726 58.100 -0.003 0.000 1.075 350 Y CB 1.390 39.863 38.460 0.021 0.000 1.214 350 Y HN -0.177 nan 8.280 nan 0.000 0.455 351 L N 4.930 126.222 121.223 0.116 0.000 2.461 351 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 351 L C -1.428 175.439 176.870 -0.006 0.000 1.197 351 L CA -1.435 53.426 54.840 0.035 0.000 0.836 351 L CB 0.495 42.550 42.059 -0.007 0.000 1.105 351 L HN 0.477 nan 8.230 nan 0.000 0.477 352 P HA -0.211 nan 4.420 nan 0.000 0.216 352 P C 1.615 178.802 177.300 -0.188 0.000 1.150 352 P CA 1.570 64.670 63.100 -0.001 0.000 0.843 352 P CB 0.113 31.902 31.700 0.150 0.000 0.787 353 S N -1.440 113.914 115.700 -0.577 0.000 2.382 353 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 353 S C 1.950 176.472 174.600 -0.129 0.000 1.027 353 S CA 1.487 59.161 58.200 -0.877 0.000 0.991 353 S CB -1.648 60.922 63.200 -1.051 0.000 0.823 353 S HN -0.021 nan 8.310 nan 0.000 0.469 354 V N 1.991 121.795 119.914 -0.183 0.000 2.407 354 V HA -0.006 4.114 4.120 -0.000 0.000 0.245 354 V C 2.477 178.416 176.094 -0.259 0.000 1.041 354 V CA 1.497 63.602 62.300 -0.324 0.000 1.040 354 V CB -0.698 30.917 31.823 -0.346 0.000 0.671 354 V HN 0.477 nan 8.190 nan 0.000 0.455 355 I N 0.720 121.180 120.570 -0.182 0.000 2.226 355 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 355 I C 2.682 178.743 176.117 -0.093 0.000 1.100 355 I CA 1.549 62.733 61.300 -0.193 0.000 1.374 355 I CB -0.580 37.323 38.000 -0.162 0.000 1.057 355 I HN 0.303 nan 8.210 nan 0.000 0.413 356 A N 0.973 123.800 122.820 0.011 0.000 1.902 356 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 356 A C 2.449 180.253 177.584 0.367 0.000 1.181 356 A CA 1.862 54.002 52.037 0.172 0.000 0.623 356 A CB -1.389 17.690 19.000 0.131 0.000 0.818 356 A HN 0.458 nan 8.150 nan 0.000 0.443 357 G N -0.574 108.380 108.800 0.258 0.000 2.418 357 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 357 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 357 G C 1.705 176.449 174.900 -0.259 0.000 1.158 357 G CA 1.457 46.453 45.100 -0.173 0.000 0.771 357 G HN 0.793 nan 8.290 nan 0.000 0.545 358 A N 0.954 123.644 122.820 -0.217 0.000 1.929 358 A HA 0.429 4.749 4.320 -0.000 0.000 0.216 358 A C 2.773 180.367 177.584 0.016 0.000 1.176 358 A CA 1.894 53.831 52.037 -0.166 0.000 0.628 358 A CB -0.645 18.208 19.000 -0.245 0.000 0.816 358 A HN 0.714 nan 8.150 nan 0.000 0.444 359 A N -1.209 121.637 122.820 0.042 0.000 1.930 359 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 359 A C 1.997 179.719 177.584 0.231 0.000 1.175 359 A CA 1.539 53.622 52.037 0.076 0.000 0.627 359 A CB -0.629 18.396 19.000 0.042 0.000 0.815 359 A HN 0.630 nan 8.150 nan 0.000 0.443 360 F N 0.098 120.186 119.950 0.229 0.000 2.098 360 F HA -0.105 4.422 4.527 -0.000 0.000 0.294 360 F C 2.236 178.246 175.800 0.351 0.000 1.107 360 F CA 2.117 60.342 58.000 0.375 0.000 1.234 360 F CB -0.717 38.617 39.000 0.558 0.000 1.002 360 F HN 0.487 nan 8.300 nan 0.000 0.472 361 H N -0.396 118.843 119.070 0.282 0.000 2.387 361 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 361 H C 2.023 177.387 175.328 0.060 0.000 1.099 361 H CA 2.201 58.340 56.048 0.152 0.000 1.315 361 H CB -0.436 29.421 29.762 0.157 0.000 1.380 361 H HN 0.312 nan 8.280 nan 0.000 0.513 362 L N 0.303 121.562 121.223 0.060 0.000 2.093 362 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 362 L C 2.426 179.320 176.870 0.040 0.000 1.085 362 L CA 1.829 56.700 54.840 0.051 0.000 0.755 362 L CB -1.301 40.827 42.059 0.115 0.000 0.904 362 L HN 0.463 nan 8.230 nan 0.000 0.435 363 A N -1.100 121.720 122.820 -0.000 0.000 1.897 363 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 363 A C 2.190 179.724 177.584 -0.083 0.000 1.181 363 A CA 1.471 53.502 52.037 -0.010 0.000 0.620 363 A CB -0.854 18.162 19.000 0.028 0.000 0.821 363 A HN 0.395 nan 8.150 nan 0.000 0.443 364 L N -1.656 119.441 121.223 -0.211 0.000 2.083 364 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 364 L C 2.258 179.048 176.870 -0.134 0.000 1.083 364 L CA 2.113 56.807 54.840 -0.243 0.000 0.752 364 L CB -0.759 41.058 42.059 -0.404 0.000 0.899 364 L HN 0.531 nan 8.230 nan 0.000 0.433 365 Y N -0.356 119.764 120.300 -0.301 0.000 2.184 365 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 365 Y C 2.450 178.277 175.900 -0.121 0.000 1.129 365 Y CA 2.086 60.029 58.100 -0.261 0.000 1.144 365 Y CB -0.626 37.591 38.460 -0.404 0.000 0.995 365 Y HN 0.161 nan 8.280 nan 0.000 0.513 366 T N -0.577 113.945 114.554 -0.053 0.000 2.746 366 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 366 T C 1.999 176.645 174.700 -0.089 0.000 1.039 366 T CA 1.762 63.829 62.100 -0.054 0.000 1.142 366 T CB -0.580 68.378 68.868 0.150 0.000 0.866 366 T HN 0.176 nan 8.240 nan 0.000 0.444 367 V N 1.443 121.314 119.914 -0.071 0.000 2.500 367 V HA -0.023 4.096 4.120 -0.000 0.000 0.243 367 V C 2.722 178.758 176.094 -0.095 0.000 1.039 367 V CA 1.875 64.133 62.300 -0.070 0.000 1.053 367 V CB -0.431 31.355 31.823 -0.063 0.000 0.695 367 V HN 0.698 nan 8.190 nan 0.000 0.463 368 T N -4.010 110.476 114.554 -0.113 0.000 2.975 368 T HA 0.353 4.703 4.350 -0.000 0.000 0.257 368 T C 1.557 176.188 174.700 -0.115 0.000 1.003 368 T CA 1.086 63.127 62.100 -0.098 0.000 0.932 368 T CB 1.013 69.835 68.868 -0.077 0.000 1.087 368 T HN 0.889 nan 8.240 nan 0.000 0.512 369 G N 1.383 110.070 108.800 -0.187 0.000 2.179 369 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 369 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 369 G C -0.049 174.829 174.900 -0.035 0.000 0.977 369 G CA 0.385 45.341 45.100 -0.240 0.000 0.641 369 G HN 0.721 nan 8.290 nan 0.000 0.533 370 Q N 0.157 119.958 119.800 0.002 0.000 2.318 370 Q HA 0.697 5.037 4.340 -0.000 0.000 0.222 370 Q C 0.090 176.162 176.000 0.119 0.000 1.003 370 Q CA 0.029 55.873 55.803 0.069 0.000 0.936 370 Q CB 1.216 29.971 28.738 0.028 0.000 1.204 370 Q HN 0.262 nan 8.270 nan 0.000 0.524 371 S N -0.527 115.277 115.700 0.174 0.000 2.677 371 S HA 0.270 4.740 4.470 -0.000 0.000 0.304 371 S C -1.267 173.592 174.600 0.432 0.000 1.108 371 S CA -0.840 57.551 58.200 0.319 0.000 0.944 371 S CB 0.722 64.167 63.200 0.409 0.000 1.127 371 S HN 0.615 nan 8.310 nan 0.000 0.511 372 W N 5.306 126.921 121.300 0.524 0.000 2.595 372 W HA -0.032 4.628 4.660 -0.000 0.000 0.362 372 W C -2.522 174.103 176.519 0.178 0.000 1.109 372 W CA -0.550 56.972 57.345 0.295 0.000 1.150 372 W CB 0.011 29.543 29.460 0.119 0.000 1.185 372 W HN 0.319 nan 8.180 nan 0.000 0.587 373 P HA -0.053 nan 4.420 nan 0.000 0.275 373 P C 0.289 177.443 177.300 -0.243 0.000 1.227 373 P CA 0.289 63.314 63.100 -0.125 0.000 0.781 373 P CB 1.127 32.792 31.700 -0.058 0.000 0.906 374 E N 2.452 122.595 120.200 -0.094 0.000 2.209 374 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 374 E C 1.767 178.306 176.600 -0.102 0.000 0.993 374 E CA 2.057 58.414 56.400 -0.072 0.000 0.819 374 E CB -0.605 29.085 29.700 -0.016 0.000 0.745 374 E HN 0.465 nan 8.360 nan 0.000 0.477 375 S N -0.666 114.979 115.700 -0.091 0.000 2.423 375 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 375 S C 1.942 176.470 174.600 -0.119 0.000 1.014 375 S CA 0.848 59.030 58.200 -0.029 0.000 0.965 375 S CB -0.289 62.956 63.200 0.075 0.000 0.785 375 S HN 0.355 nan 8.310 nan 0.000 0.495 376 L N 0.293 121.280 121.223 -0.393 0.000 2.375 376 L HA 0.263 4.603 4.340 -0.000 0.000 0.215 376 L C 2.330 178.911 176.870 -0.483 0.000 1.108 376 L CA 0.383 54.791 54.840 -0.720 0.000 0.830 376 L CB -0.313 40.879 42.059 -1.445 0.000 0.959 376 L HN 0.313 nan 8.230 nan 0.000 0.457 377 I N -0.237 120.136 120.570 -0.328 0.000 2.226 377 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 377 I C 2.620 178.728 176.117 -0.014 0.000 1.100 377 I CA 1.333 62.630 61.300 -0.005 0.000 1.374 377 I CB -0.259 37.767 38.000 0.043 0.000 1.057 377 I HN 0.246 nan 8.210 nan 0.000 0.413 378 R N 0.665 121.132 120.500 -0.055 0.000 2.090 378 R HA -0.156 4.184 4.340 -0.000 0.000 0.228 378 R C 2.332 178.602 176.300 -0.050 0.000 1.110 378 R CA 1.077 57.159 56.100 -0.029 0.000 0.973 378 R CB -0.265 30.026 30.300 -0.016 0.000 0.869 378 R HN 0.309 nan 8.270 nan 0.000 0.440 379 K N 0.704 121.038 120.400 -0.110 0.000 2.062 379 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 379 K C 1.770 178.257 176.600 -0.188 0.000 1.051 379 K CA 1.849 58.038 56.287 -0.163 0.000 0.941 379 K CB 0.120 32.448 32.500 -0.286 0.000 0.719 379 K HN 0.242 nan 8.250 nan 0.000 0.440 380 T N -4.270 110.174 114.554 -0.183 0.000 3.014 380 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 380 T C 1.377 175.888 174.700 -0.315 0.000 1.060 380 T CA 0.545 62.518 62.100 -0.212 0.000 1.040 380 T CB 0.473 69.222 68.868 -0.199 0.000 0.971 380 T HN 0.371 nan 8.240 nan 0.000 0.497 381 G N 0.951 109.692 108.800 -0.098 0.000 2.189 381 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.267 381 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.267 381 G C -0.243 174.736 174.900 0.131 0.000 0.975 381 G CA 0.292 45.386 45.100 -0.009 0.000 0.644 381 G HN 0.596 nan 8.290 nan 0.000 0.537 382 Y N 2.281 122.677 120.300 0.161 0.000 2.365 382 Y HA 0.521 5.071 4.550 -0.000 0.000 0.340 382 Y C 1.427 177.435 175.900 0.180 0.000 1.016 382 Y CA -0.787 57.377 58.100 0.108 0.000 1.196 382 Y CB 0.567 39.040 38.460 0.022 0.000 1.167 382 Y HN 0.295 nan 8.280 nan 0.000 0.509 383 T N -0.306 114.376 114.554 0.214 0.000 2.847 383 T HA 0.222 4.572 4.350 -0.000 0.000 0.279 383 T C 1.099 175.774 174.700 -0.042 0.000 0.984 383 T CA -0.813 61.371 62.100 0.140 0.000 0.988 383 T CB 1.102 70.015 68.868 0.076 0.000 1.040 383 T HN 0.448 nan 8.240 nan 0.000 0.528 384 L N 0.450 121.652 121.223 -0.036 0.000 2.083 384 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 384 L C 2.597 179.340 176.870 -0.212 0.000 1.083 384 L CA 1.808 56.514 54.840 -0.222 0.000 0.752 384 L CB -1.381 40.583 42.059 -0.157 0.000 0.899 384 L HN 0.933 nan 8.230 nan 0.000 0.433 385 E N -0.700 119.433 120.200 -0.112 0.000 2.058 385 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 385 E C 2.445 178.975 176.600 -0.116 0.000 0.997 385 E CA 1.683 58.027 56.400 -0.094 0.000 0.801 385 E CB -0.369 29.305 29.700 -0.043 0.000 0.746 385 E HN 0.577 nan 8.360 nan 0.000 0.450 386 S N -0.484 115.147 115.700 -0.115 0.000 2.382 386 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 386 S C 1.928 176.375 174.600 -0.255 0.000 1.027 386 S CA 1.107 59.223 58.200 -0.140 0.000 0.991 386 S CB -0.372 62.778 63.200 -0.082 0.000 0.823 386 S HN 0.372 nan 8.310 nan 0.000 0.469 387 L N 0.825 121.838 121.223 -0.349 0.000 2.478 387 L HA 0.141 4.481 4.340 -0.000 0.000 0.223 387 L C 2.597 179.273 176.870 -0.322 0.000 1.140 387 L CA 0.638 55.214 54.840 -0.440 0.000 0.842 387 L CB -0.379 41.312 42.059 -0.614 0.000 0.953 387 L HN 0.383 nan 8.230 nan 0.000 0.452 388 K N 1.138 121.397 120.400 -0.236 0.000 2.020 388 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 388 K C -0.509 176.018 176.600 -0.122 0.000 1.050 388 K CA 1.716 57.900 56.287 -0.172 0.000 0.929 388 K CB -0.707 31.720 32.500 -0.121 0.000 0.714 388 K HN 0.138 nan 8.250 nan 0.000 0.443 389 P HA -0.153 nan 4.420 nan 0.000 0.216 389 P C 1.441 178.719 177.300 -0.037 0.000 1.150 389 P CA 1.032 64.137 63.100 0.007 0.000 0.837 389 P CB -0.051 31.706 31.700 0.096 0.000 0.786 390 C N -1.519 117.607 119.300 -0.289 0.000 2.457 390 C HA -0.007 4.453 4.460 -0.000 0.000 0.278 390 C C 2.443 177.258 174.990 -0.292 0.000 1.309 390 C CA 0.216 58.823 59.018 -0.684 0.000 1.735 390 C CB -1.960 25.158 27.740 -1.038 0.000 1.992 390 C HN 0.065 nan 8.230 nan 0.000 0.493 391 L N 1.076 122.165 121.223 -0.222 0.000 1.971 391 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 391 L C 2.493 179.369 176.870 0.010 0.000 1.072 391 L CA 2.263 57.037 54.840 -0.110 0.000 0.758 391 L CB -0.915 41.052 42.059 -0.153 0.000 0.889 391 L HN 0.231 nan 8.230 nan 0.000 0.433 392 M N -0.893 118.712 119.600 0.008 0.000 2.089 392 M HA -0.268 4.212 4.480 -0.000 0.000 0.257 392 M C 2.057 178.417 176.300 0.100 0.000 1.071 392 M CA 1.725 57.071 55.300 0.076 0.000 1.096 392 M CB -1.624 31.001 32.600 0.042 0.000 1.330 392 M HN 0.305 nan 8.290 nan 0.000 0.403 393 D N -0.053 120.392 120.400 0.075 0.000 2.097 393 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 393 D C 2.112 178.530 176.300 0.196 0.000 0.989 393 D CA 1.003 55.061 54.000 0.096 0.000 0.827 393 D CB -0.193 40.665 40.800 0.096 0.000 0.966 393 D HN 0.195 nan 8.370 nan 0.000 0.456 394 L N 0.756 122.105 121.223 0.209 0.000 2.056 394 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 394 L C 2.250 179.260 176.870 0.235 0.000 1.078 394 L CA 1.716 56.676 54.840 0.201 0.000 0.749 394 L CB -0.857 41.216 42.059 0.024 0.000 0.901 394 L HN 0.185 nan 8.230 nan 0.000 0.433 395 H N -1.600 117.548 119.070 0.129 0.000 2.352 395 H HA -0.225 4.331 4.556 -0.000 0.000 0.299 395 H C 2.084 177.508 175.328 0.159 0.000 1.097 395 H CA 1.590 57.743 56.048 0.176 0.000 1.311 395 H CB 0.436 30.268 29.762 0.116 0.000 1.377 395 H HN 0.338 nan 8.280 nan 0.000 0.504 396 Q N 0.132 119.953 119.800 0.034 0.000 2.124 396 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 396 Q C 2.279 178.298 176.000 0.032 0.000 0.977 396 Q CA 2.037 57.809 55.803 -0.053 0.000 0.850 396 Q CB -0.317 28.415 28.738 -0.009 0.000 0.901 396 Q HN 0.398 nan 8.270 nan 0.000 0.429 397 T N -0.111 114.517 114.554 0.123 0.000 2.915 397 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 397 T C 1.149 175.951 174.700 0.170 0.000 1.071 397 T CA 1.005 63.193 62.100 0.148 0.000 1.132 397 T CB -0.355 68.641 68.868 0.213 0.000 0.878 397 T HN 0.302 nan 8.240 nan 0.000 0.479 398 Y N 1.886 122.202 120.300 0.026 0.000 2.163 398 Y HA 0.065 4.615 4.550 -0.000 0.000 0.288 398 Y C 1.959 177.895 175.900 0.060 0.000 1.136 398 Y CA 0.487 58.621 58.100 0.057 0.000 1.147 398 Y CB -0.914 37.623 38.460 0.129 0.000 0.987 398 Y HN 0.147 nan 8.280 nan 0.000 0.509 399 L N 0.076 121.301 121.223 0.004 0.000 2.012 399 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 399 L C 2.150 179.017 176.870 -0.005 0.000 1.073 399 L CA 1.897 56.671 54.840 -0.110 0.000 0.748 399 L CB -0.463 41.473 42.059 -0.205 0.000 0.891 399 L HN 0.058 nan 8.230 nan 0.000 0.431 400 K N -0.306 120.119 120.400 0.041 0.000 2.444 400 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 400 K C 1.974 178.651 176.600 0.130 0.000 1.024 400 K CA 0.462 56.790 56.287 0.068 0.000 1.077 400 K CB 0.152 32.691 32.500 0.064 0.000 0.833 400 K HN 0.223 nan 8.250 nan 0.000 0.517 401 A N 2.668 125.583 122.820 0.160 0.000 1.908 401 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 401 A C -0.567 177.134 177.584 0.195 0.000 1.181 401 A CA 1.242 53.393 52.037 0.190 0.000 0.627 401 A CB -1.246 17.908 19.000 0.256 0.000 0.818 401 A HN 0.145 nan 8.150 nan 0.000 0.445 402 P HA -0.113 nan 4.420 nan 0.000 0.222 402 P C 1.126 178.496 177.300 0.117 0.000 1.147 402 P CA 0.972 64.153 63.100 0.135 0.000 0.790 402 P CB 0.027 31.788 31.700 0.101 0.000 0.780 403 Q N -2.117 117.750 119.800 0.112 0.000 2.302 403 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 403 Q C 1.051 177.110 176.000 0.100 0.000 0.936 403 Q CA 0.578 56.430 55.803 0.083 0.000 0.886 403 Q CB -1.151 27.618 28.738 0.052 0.000 0.986 403 Q HN 0.468 nan 8.270 nan 0.000 0.487 404 H N 0.636 119.737 119.070 0.052 0.000 3.016 404 H HA 0.023 4.579 4.556 -0.000 0.000 0.345 404 H C 0.863 176.221 175.328 0.049 0.000 1.066 404 H CA 0.875 56.952 56.048 0.048 0.000 1.390 404 H CB 0.891 30.687 29.762 0.056 0.000 1.344 404 H HN 0.140 nan 8.280 nan 0.000 0.605 405 A N 4.457 127.174 122.820 -0.172 0.000 2.067 405 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 405 A C 0.916 178.616 177.584 0.194 0.000 1.158 405 A CA 0.828 52.862 52.037 -0.005 0.000 0.661 405 A CB 0.104 19.038 19.000 -0.110 0.000 0.801 405 A HN 0.672 nan 8.150 nan 0.000 0.452 406 Q N -0.613 119.510 119.800 0.538 0.000 2.271 406 Q HA 0.495 4.835 4.340 -0.000 0.000 0.258 406 Q C 0.157 176.292 176.000 0.225 0.000 0.936 406 Q CA -0.112 55.893 55.803 0.338 0.000 0.909 406 Q CB 1.566 30.473 28.738 0.282 0.000 1.253 406 Q HN 0.305 nan 8.270 nan 0.000 0.440 407 Q N 0.372 120.266 119.800 0.156 0.000 2.126 407 Q HA 0.187 4.527 4.340 -0.000 0.000 0.233 407 Q C 0.743 176.823 176.000 0.134 0.000 0.788 407 Q CA 0.113 56.001 55.803 0.141 0.000 0.968 407 Q CB 0.936 29.755 28.738 0.134 0.000 1.163 407 Q HN 0.568 nan 8.270 nan 0.000 0.471 408 S N 1.178 116.951 115.700 0.122 0.000 2.400 408 S HA -0.072 4.398 4.470 -0.000 0.000 0.232 408 S C 1.934 176.624 174.600 0.150 0.000 1.025 408 S CA 0.986 59.258 58.200 0.120 0.000 0.993 408 S CB -0.050 63.213 63.200 0.104 0.000 0.808 408 S HN 0.323 nan 8.310 nan 0.000 0.478 409 I N 0.927 121.594 120.570 0.162 0.000 2.233 409 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 409 I C 2.702 179.079 176.117 0.433 0.000 1.093 409 I CA 1.017 62.474 61.300 0.262 0.000 1.380 409 I CB -0.303 37.764 38.000 0.110 0.000 1.067 409 I HN 0.159 nan 8.210 nan 0.000 0.413 410 R N 0.618 121.349 120.500 0.384 0.000 2.096 410 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 410 R C 2.291 178.706 176.300 0.193 0.000 1.139 410 R CA 1.411 57.711 56.100 0.333 0.000 0.952 410 R CB -0.278 30.179 30.300 0.262 0.000 0.854 410 R HN 0.353 nan 8.270 nan 0.000 0.436 411 E N 0.764 121.064 120.200 0.167 0.000 2.023 411 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 411 E C 1.825 178.494 176.600 0.115 0.000 1.003 411 E CA 1.232 57.702 56.400 0.117 0.000 0.809 411 E CB -0.280 29.480 29.700 0.100 0.000 0.755 411 E HN 0.281 nan 8.360 nan 0.000 0.449 412 K N -0.091 120.396 120.400 0.145 0.000 2.089 412 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 412 K C 1.610 178.231 176.600 0.036 0.000 1.048 412 K CA 1.489 57.833 56.287 0.096 0.000 0.926 412 K CB -0.234 32.335 32.500 0.115 0.000 0.714 412 K HN 0.112 nan 8.250 nan 0.000 0.448 413 Y N 0.603 120.919 120.300 0.027 0.000 2.461 413 Y HA 0.097 4.647 4.550 -0.000 0.000 0.277 413 Y C 1.218 177.076 175.900 -0.071 0.000 1.182 413 Y CA 0.285 58.347 58.100 -0.063 0.000 1.276 413 Y CB 0.486 38.746 38.460 -0.333 0.000 1.087 413 Y HN 0.166 nan 8.280 nan 0.000 0.519 414 K N -0.982 119.454 120.400 0.061 0.000 2.367 414 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 414 K C 0.519 177.136 176.600 0.029 0.000 1.027 414 K CA -0.091 56.213 56.287 0.028 0.000 1.075 414 K CB 0.199 32.712 32.500 0.021 0.000 0.845 414 K HN 0.014 nan 8.250 nan 0.000 0.529 415 N N 2.068 120.790 118.700 0.037 0.000 2.416 415 N HA -0.078 4.662 4.740 -0.000 0.000 0.246 415 N C 0.749 176.231 175.510 -0.047 0.000 1.260 415 N CA 0.739 53.782 53.050 -0.010 0.000 0.897 415 N CB 1.232 39.704 38.487 -0.025 0.000 1.110 415 N HN 0.311 nan 8.380 nan 0.000 0.439 416 S N 2.302 117.943 115.700 -0.100 0.000 2.453 416 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 416 S C 1.685 176.111 174.600 -0.290 0.000 1.005 416 S CA 0.869 58.979 58.200 -0.150 0.000 0.949 416 S CB -0.108 63.014 63.200 -0.130 0.000 0.774 416 S HN 0.753 nan 8.310 nan 0.000 0.510 417 K N 0.611 120.810 120.400 -0.335 0.000 2.160 417 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 417 K C 0.350 176.532 176.600 -0.696 0.000 1.047 417 K CA 1.424 57.383 56.287 -0.546 0.000 0.930 417 K CB -0.270 31.834 32.500 -0.660 0.000 0.720 417 K HN 0.553 nan 8.250 nan 0.000 0.450 418 Y N 0.031 120.218 120.300 -0.188 0.000 2.720 418 Y HA 0.227 4.777 4.550 -0.000 0.000 0.277 418 Y C -0.423 175.544 175.900 0.111 0.000 1.144 418 Y CA -0.480 57.608 58.100 -0.020 0.000 1.221 418 Y CB -0.061 38.361 38.460 -0.062 0.000 1.163 418 Y HN 0.159 nan 8.280 nan 0.000 0.537 419 H N -1.370 117.736 119.070 0.060 0.000 2.861 419 H HA -0.199 4.357 4.556 -0.000 0.000 0.289 419 H C 1.663 177.017 175.328 0.043 0.000 1.176 419 H CA 0.779 56.851 56.048 0.040 0.000 1.146 419 H CB -1.503 28.287 29.762 0.046 0.000 1.330 419 H HN 0.650 nan 8.280 nan 0.000 0.379 420 G N 0.110 108.977 108.800 0.111 0.000 2.283 420 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.280 420 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.280 420 G C 1.224 176.151 174.900 0.045 0.000 1.029 420 G CA 1.460 46.599 45.100 0.064 0.000 0.840 420 G HN 0.942 nan 8.290 nan 0.000 0.505 421 V N -1.687 118.269 119.914 0.071 0.000 2.867 421 V HA -0.024 4.096 4.120 -0.000 0.000 0.260 421 V C 2.534 178.512 176.094 -0.193 0.000 1.099 421 V CA 2.451 64.753 62.300 0.003 0.000 1.122 421 V CB -0.376 31.489 31.823 0.070 0.000 0.708 421 V HN 1.203 nan 8.190 nan 0.000 0.490 422 S N -0.124 115.338 115.700 -0.397 0.000 2.562 422 S HA 0.184 4.654 4.470 -0.000 0.000 0.221 422 S C 1.637 176.160 174.600 -0.128 0.000 0.975 422 S CA 0.798 58.628 58.200 -0.616 0.000 0.918 422 S CB -0.451 62.270 63.200 -0.798 0.000 0.772 422 S HN 0.616 nan 8.310 nan 0.000 0.531 423 L N 0.541 121.734 121.223 -0.051 0.000 2.307 423 L HA 0.324 4.664 4.340 -0.000 0.000 0.211 423 L C 0.847 177.743 176.870 0.043 0.000 1.099 423 L CA 0.013 54.861 54.840 0.013 0.000 0.816 423 L CB -0.436 41.630 42.059 0.013 0.000 0.952 423 L HN 0.255 nan 8.230 nan 0.000 0.455 424 L N 1.226 122.486 121.223 0.061 0.000 2.543 424 L HA -0.110 4.230 4.340 -0.000 0.000 0.285 424 L C 0.140 177.073 176.870 0.105 0.000 1.236 424 L CA 0.244 55.141 54.840 0.094 0.000 0.871 424 L CB -0.055 42.087 42.059 0.137 0.000 1.121 424 L HN 0.191 nan 8.230 nan 0.000 0.501 425 N N 4.106 122.830 118.700 0.041 0.000 2.444 425 N HA 0.238 4.978 4.740 -0.000 0.000 0.271 425 N C -2.268 173.183 175.510 -0.098 0.000 1.069 425 N CA -0.954 52.078 53.050 -0.031 0.000 0.965 425 N CB 0.808 39.279 38.487 -0.026 0.000 1.092 425 N HN 0.342 nan 8.380 nan 0.000 0.476 426 P HA 0.175 nan 4.420 nan 0.000 0.272 426 P C -2.591 174.646 177.300 -0.105 0.000 1.223 426 P CA -0.943 61.851 63.100 -0.510 0.000 0.784 426 P CB -0.027 31.024 31.700 -1.081 0.000 0.923 427 P HA 0.043 nan 4.420 nan 0.000 0.268 427 P C 1.018 178.434 177.300 0.193 0.000 1.208 427 P CA 0.094 63.250 63.100 0.093 0.000 0.777 427 P CB 0.461 32.239 31.700 0.130 0.000 0.875 428 E N 0.498 120.777 120.200 0.132 0.000 2.107 428 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 428 E C 0.091 176.827 176.600 0.227 0.000 0.982 428 E CA 0.947 57.426 56.400 0.132 0.000 0.809 428 E CB 0.238 29.980 29.700 0.070 0.000 0.756 428 E HN 0.635 nan 8.360 nan 0.000 0.459 429 T N -2.119 112.551 114.554 0.192 0.000 2.883 429 T HA 0.502 4.852 4.350 -0.000 0.000 0.301 429 T C -0.365 174.360 174.700 0.042 0.000 1.158 429 T CA -0.985 61.219 62.100 0.174 0.000 1.007 429 T CB 1.286 70.222 68.868 0.113 0.000 1.186 429 T HN 0.008 nan 8.240 nan 0.000 0.499 430 L N 2.088 123.253 121.223 -0.097 0.000 2.375 430 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 430 L C 1.094 177.907 176.870 -0.095 0.000 1.107 430 L CA -1.007 53.723 54.840 -0.184 0.000 0.806 430 L CB 0.501 42.396 42.059 -0.274 0.000 1.146 430 L HN 0.707 nan 8.230 nan 0.000 0.447 431 N N 1.904 120.515 118.700 -0.148 0.000 2.416 431 N HA 0.185 4.925 4.740 -0.000 0.000 0.215 431 N C -0.194 175.284 175.510 -0.053 0.000 1.208 431 N CA 0.089 53.125 53.050 -0.023 0.000 0.834 431 N CB -0.234 38.297 38.487 0.074 0.000 1.072 431 N HN 0.429 nan 8.380 nan 0.000 0.472 432 L N 0.000 121.174 121.223 -0.082 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 432 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502