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 2iw8_1_B DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITXXT 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 0.000 177.275 177.300 -0.042 0.000 1.155 176 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 176 P CB 0.000 31.570 31.700 -0.216 0.000 0.726 177 D N -1.008 119.312 120.400 -0.134 0.000 2.310 177 D HA -0.043 4.596 4.640 -0.000 0.000 0.212 177 D C 0.502 176.519 176.300 -0.473 0.000 0.965 177 D CA 1.145 54.929 54.000 -0.361 0.000 0.879 177 D CB 0.113 40.534 40.800 -0.632 0.000 0.921 177 D HN 0.347 nan 8.370 nan 0.000 0.510 178 Y N -2.333 118.052 120.300 0.142 0.000 2.563 178 Y HA 0.174 4.724 4.550 -0.000 0.000 0.250 178 Y C 1.484 177.478 175.900 0.155 0.000 1.126 178 Y CA -0.340 57.830 58.100 0.117 0.000 1.231 178 Y CB -0.753 37.743 38.460 0.061 0.000 1.288 178 Y HN 0.149 nan 8.280 nan 0.000 0.537 179 H N -0.322 118.830 119.070 0.137 0.000 2.319 179 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 179 H C 1.998 177.420 175.328 0.156 0.000 1.092 179 H CA 1.993 58.117 56.048 0.127 0.000 1.302 179 H CB -0.024 29.790 29.762 0.085 0.000 1.373 179 H HN 0.417 nan 8.280 nan 0.000 0.497 180 E N 0.695 120.598 120.200 -0.494 0.000 2.047 180 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 180 E C 1.487 178.097 176.600 0.015 0.000 0.987 180 E CA 1.155 57.379 56.400 -0.293 0.000 0.799 180 E CB 0.031 29.513 29.700 -0.362 0.000 0.752 180 E HN 0.522 nan 8.360 nan 0.000 0.449 181 D N 0.832 121.272 120.400 0.066 0.000 2.126 181 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 181 D C 2.091 178.488 176.300 0.162 0.000 1.001 181 D CA 1.365 55.444 54.000 0.131 0.000 0.841 181 D CB -0.336 40.577 40.800 0.188 0.000 0.949 181 D HN 0.338 nan 8.370 nan 0.000 0.446 182 I N -0.002 120.670 120.570 0.170 0.000 2.252 182 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 182 I C 2.413 178.627 176.117 0.161 0.000 1.102 182 I CA 1.029 62.430 61.300 0.168 0.000 1.385 182 I CB -0.256 37.825 38.000 0.134 0.000 1.064 182 I HN 0.062 nan 8.210 nan 0.000 0.414 183 H N 0.801 119.916 119.070 0.076 0.000 2.293 183 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 183 H C 2.276 177.692 175.328 0.147 0.000 1.082 183 H CA 2.472 58.581 56.048 0.102 0.000 1.308 183 H CB -0.290 29.534 29.762 0.103 0.000 1.375 183 H HN 0.084 nan 8.280 nan 0.000 0.495 184 T N -0.125 114.501 114.554 0.120 0.000 2.653 184 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 184 T C 1.614 176.356 174.700 0.071 0.000 1.035 184 T CA 1.829 63.975 62.100 0.077 0.000 1.154 184 T CB -0.774 68.167 68.868 0.122 0.000 0.862 184 T HN 0.444 nan 8.240 nan 0.000 0.441 185 Y N 1.511 121.813 120.300 0.004 0.000 2.181 185 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 185 Y C 2.042 177.941 175.900 -0.002 0.000 1.146 185 Y CA 1.006 59.108 58.100 0.004 0.000 1.164 185 Y CB -0.520 37.944 38.460 0.007 0.000 0.982 185 Y HN 0.155 nan 8.280 nan 0.000 0.515 186 L N -0.464 120.692 121.223 -0.112 0.000 2.083 186 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 186 L C 2.629 179.516 176.870 0.029 0.000 1.083 186 L CA 1.094 55.839 54.840 -0.157 0.000 0.752 186 L CB -0.547 41.333 42.059 -0.299 0.000 0.899 186 L HN 0.094 nan 8.230 nan 0.000 0.433 187 R N 0.351 120.863 120.500 0.019 0.000 2.105 187 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 187 R C 2.080 178.363 176.300 -0.029 0.000 1.135 187 R CA 1.685 57.789 56.100 0.007 0.000 0.967 187 R CB -0.475 29.753 30.300 -0.120 0.000 0.861 187 R HN 0.572 nan 8.270 nan 0.000 0.442 188 E N 0.132 120.283 120.200 -0.082 0.000 2.028 188 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 188 E C 1.757 178.276 176.600 -0.136 0.000 0.988 188 E CA 0.995 57.339 56.400 -0.093 0.000 0.799 188 E CB 0.017 29.670 29.700 -0.079 0.000 0.755 188 E HN 0.011 nan 8.360 nan 0.000 0.447 189 M N 1.467 120.905 119.600 -0.270 0.000 2.213 189 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 189 M C 2.190 178.441 176.300 -0.082 0.000 1.062 189 M CA 1.890 57.048 55.300 -0.235 0.000 1.105 189 M CB -1.089 31.274 32.600 -0.396 0.000 1.385 189 M HN 0.370 nan 8.290 nan 0.000 0.417 190 E N -0.315 119.877 120.200 -0.013 0.000 2.153 190 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 190 E C 1.848 178.465 176.600 0.029 0.000 0.988 190 E CA 1.349 57.782 56.400 0.055 0.000 0.811 190 E CB -0.574 29.212 29.700 0.144 0.000 0.746 190 E HN 0.269 nan 8.360 nan 0.000 0.466 191 V N 1.467 121.386 119.914 0.008 0.000 2.358 191 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 191 V C 2.248 178.344 176.094 0.003 0.000 1.047 191 V CA 2.166 64.470 62.300 0.007 0.000 1.035 191 V CB -0.411 31.414 31.823 0.003 0.000 0.658 191 V HN 0.250 nan 8.190 nan 0.000 0.452 192 K N -0.733 119.661 120.400 -0.009 0.000 2.103 192 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 192 K C 1.960 178.560 176.600 0.001 0.000 1.052 192 K CA 1.563 57.845 56.287 -0.007 0.000 0.945 192 K CB -0.347 32.143 32.500 -0.017 0.000 0.722 192 K HN 0.412 nan 8.250 nan 0.000 0.443 193 C N 1.733 121.035 119.300 0.004 0.000 2.539 193 C HA 0.085 4.545 4.460 -0.000 0.000 0.271 193 C C 0.996 176.007 174.990 0.035 0.000 1.412 193 C CA -0.592 58.437 59.018 0.019 0.000 1.729 193 C CB -1.101 26.653 27.740 0.023 0.000 1.739 193 C HN 0.293 nan 8.230 nan 0.000 0.570 194 K N 2.042 122.462 120.400 0.032 0.000 2.412 194 K HA 0.145 4.465 4.320 -0.000 0.000 0.281 194 K C -2.205 174.422 176.600 0.044 0.000 1.027 194 K CA -0.894 55.419 56.287 0.043 0.000 0.989 194 K CB 0.465 32.986 32.500 0.035 0.000 0.935 194 K HN 0.101 nan 8.250 nan 0.000 0.475 195 P HA -0.001 nan 4.420 nan 0.000 0.271 195 P C -1.240 176.116 177.300 0.093 0.000 1.233 195 P CA -0.267 62.879 63.100 0.076 0.000 0.789 195 P CB 0.450 32.229 31.700 0.132 0.000 0.951 196 K N 0.860 121.329 120.400 0.115 0.000 2.349 196 K HA 0.111 4.431 4.320 -0.000 0.000 0.288 196 K C 0.824 177.527 176.600 0.172 0.000 1.058 196 K CA -0.200 56.160 56.287 0.122 0.000 0.953 196 K CB 0.073 32.636 32.500 0.106 0.000 0.997 196 K HN 0.063 nan 8.250 nan 0.000 0.477 197 V N 3.583 123.537 119.914 0.067 0.000 2.407 197 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 197 V C 1.518 177.587 176.094 -0.041 0.000 1.055 197 V CA 2.113 64.417 62.300 0.006 0.000 1.049 197 V CB -0.244 31.549 31.823 -0.050 0.000 0.662 197 V HN 0.997 nan 8.190 nan 0.000 0.455 198 G N -1.248 107.541 108.800 -0.017 0.000 3.702 198 G HA2 0.068 4.028 3.960 -0.000 0.000 0.288 198 G HA3 0.068 4.028 3.960 -0.000 0.000 0.288 198 G C 0.861 175.735 174.900 -0.042 0.000 1.193 198 G CA 0.156 45.219 45.100 -0.060 0.000 0.952 198 G HN 0.651 nan 8.290 nan 0.000 0.544 199 Y N -1.255 119.037 120.300 -0.014 0.000 2.352 199 Y HA 0.068 4.618 4.550 -0.000 0.000 0.292 199 Y C 2.193 178.091 175.900 -0.003 0.000 1.136 199 Y CA 0.975 59.070 58.100 -0.008 0.000 1.227 199 Y CB -0.196 38.262 38.460 -0.003 0.000 0.991 199 Y HN 0.196 nan 8.280 nan 0.000 0.545 200 M N 1.371 120.734 119.600 -0.394 0.000 2.319 200 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 200 M C 1.691 177.949 176.300 -0.070 0.000 1.068 200 M CA 1.593 56.756 55.300 -0.228 0.000 1.118 200 M CB -0.295 32.106 32.600 -0.332 0.000 1.395 200 M HN 0.251 nan 8.290 nan 0.000 0.435 201 K N -0.622 119.737 120.400 -0.069 0.000 2.209 201 K HA -0.119 4.200 4.320 -0.000 0.000 0.204 201 K C 1.669 178.268 176.600 -0.001 0.000 1.048 201 K CA 1.005 57.272 56.287 -0.032 0.000 0.940 201 K CB -0.173 32.305 32.500 -0.036 0.000 0.729 201 K HN 0.331 nan 8.250 nan 0.000 0.451 202 K N 0.593 121.008 120.400 0.024 0.000 2.400 202 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 202 K C 0.194 176.826 176.600 0.053 0.000 1.033 202 K CA 0.257 56.567 56.287 0.039 0.000 1.021 202 K CB 0.400 32.932 32.500 0.052 0.000 0.808 202 K HN 0.143 nan 8.250 nan 0.000 0.505 203 Q N 1.025 120.868 119.800 0.073 0.000 2.307 203 Q HA 0.083 4.423 4.340 -0.000 0.000 0.259 203 Q C -1.970 174.057 176.000 0.046 0.000 0.998 203 Q CA -1.412 54.438 55.803 0.078 0.000 0.923 203 Q CB 1.182 29.997 28.738 0.127 0.000 1.196 203 Q HN 0.018 nan 8.270 nan 0.000 0.416 204 P HA -0.097 nan 4.420 nan 0.000 0.219 204 P C 0.487 177.803 177.300 0.025 0.000 1.150 204 P CA 1.101 64.216 63.100 0.025 0.000 0.814 204 P CB 0.504 32.216 31.700 0.021 0.000 0.787 205 D N -1.599 118.822 120.400 0.035 0.000 2.500 205 D HA 0.125 4.765 4.640 -0.000 0.000 0.218 205 D C 0.460 176.783 176.300 0.039 0.000 1.140 205 D CA -0.133 53.886 54.000 0.032 0.000 0.830 205 D CB 0.395 41.215 40.800 0.033 0.000 1.055 205 D HN 0.137 nan 8.370 nan 0.000 0.512 206 I N -1.234 119.367 120.570 0.051 0.000 2.846 206 I HA 0.675 4.845 4.170 -0.000 0.000 0.307 206 I C -0.239 175.906 176.117 0.047 0.000 1.053 206 I CA -0.761 60.573 61.300 0.058 0.000 1.050 206 I CB 2.184 40.236 38.000 0.087 0.000 1.239 206 I HN -0.170 nan 8.210 nan 0.000 0.439 207 T N -0.682 113.895 114.554 0.039 0.000 2.907 207 T HA 0.386 4.735 4.350 -0.000 0.000 0.290 207 T C 0.575 175.286 174.700 0.018 0.000 1.066 207 T CA -0.823 61.287 62.100 0.016 0.000 1.012 207 T CB 1.464 70.337 68.868 0.009 0.000 1.184 207 T HN 0.629 nan 8.240 nan 0.000 0.522 208 N N 0.801 119.495 118.700 -0.009 0.000 2.149 208 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 208 N C 2.030 177.563 175.510 0.039 0.000 1.019 208 N CA 1.680 54.730 53.050 -0.000 0.000 0.857 208 N CB -0.650 37.825 38.487 -0.019 0.000 0.997 208 N HN 0.687 nan 8.380 nan 0.000 0.426 209 S N 0.587 116.307 115.700 0.032 0.000 2.368 209 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 209 S C 1.996 176.630 174.600 0.057 0.000 1.030 209 S CA 0.790 59.016 58.200 0.044 0.000 0.999 209 S CB -0.036 63.176 63.200 0.021 0.000 0.844 209 S HN 0.204 nan 8.310 nan 0.000 0.459 210 M N 0.738 120.367 119.600 0.049 0.000 2.117 210 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 210 M C 2.542 178.889 176.300 0.078 0.000 1.065 210 M CA 1.649 56.982 55.300 0.056 0.000 1.114 210 M CB -0.466 32.164 32.600 0.050 0.000 1.361 210 M HN 0.331 nan 8.290 nan 0.000 0.408 211 R N 0.752 121.305 120.500 0.089 0.000 2.091 211 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 211 R C 2.161 178.526 176.300 0.109 0.000 1.136 211 R CA 1.788 57.954 56.100 0.110 0.000 0.959 211 R CB -0.328 30.045 30.300 0.122 0.000 0.856 211 R HN 0.376 nan 8.270 nan 0.000 0.437 212 A N 1.391 124.274 122.820 0.105 0.000 1.873 212 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 212 A C 2.202 179.858 177.584 0.121 0.000 1.193 212 A CA 1.783 53.891 52.037 0.118 0.000 0.629 212 A CB -0.654 18.444 19.000 0.164 0.000 0.826 212 A HN 0.392 nan 8.150 nan 0.000 0.447 213 I N -0.913 119.727 120.570 0.117 0.000 2.151 213 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 213 I C 2.498 178.710 176.117 0.158 0.000 1.080 213 I CA 1.665 63.036 61.300 0.118 0.000 1.339 213 I CB -0.385 37.662 38.000 0.078 0.000 1.039 213 I HN 0.450 nan 8.210 nan 0.000 0.409 214 L N 0.496 121.810 121.223 0.151 0.000 2.017 214 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 214 L C 2.422 179.450 176.870 0.264 0.000 1.073 214 L CA 1.767 56.738 54.840 0.218 0.000 0.745 214 L CB -0.513 41.647 42.059 0.168 0.000 0.894 214 L HN -0.029 nan 8.230 nan 0.000 0.432 215 V N 0.069 120.081 119.914 0.164 0.000 2.287 215 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 215 V C 2.353 178.506 176.094 0.099 0.000 1.053 215 V CA 2.128 64.493 62.300 0.107 0.000 1.027 215 V CB -0.906 30.948 31.823 0.051 0.000 0.646 215 V HN 0.609 nan 8.190 nan 0.000 0.447 216 D N -1.323 119.145 120.400 0.115 0.000 2.133 216 D HA -0.288 4.352 4.640 -0.000 0.000 0.195 216 D C 1.874 178.268 176.300 0.157 0.000 0.997 216 D CA 1.789 55.854 54.000 0.108 0.000 0.840 216 D CB -0.230 40.640 40.800 0.116 0.000 0.947 216 D HN 0.563 nan 8.370 nan 0.000 0.452 217 W N 0.837 122.162 121.300 0.041 0.000 2.358 217 W HA -0.093 4.567 4.660 -0.000 0.000 0.303 217 W C 1.731 178.287 176.519 0.062 0.000 1.208 217 W CA 1.180 58.554 57.345 0.049 0.000 1.274 217 W CB -0.389 29.104 29.460 0.055 0.000 1.138 217 W HN 0.045 nan 8.180 nan 0.000 0.515 218 L N -0.279 120.932 121.223 -0.020 0.000 2.046 218 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 218 L C 2.323 179.103 176.870 -0.151 0.000 1.077 218 L CA 1.315 56.044 54.840 -0.185 0.000 0.747 218 L CB -1.376 40.674 42.059 -0.014 0.000 0.896 218 L HN -0.157 nan 8.230 nan 0.000 0.432 219 V N 0.016 119.889 119.914 -0.068 0.000 2.282 219 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 219 V C 2.405 178.455 176.094 -0.074 0.000 1.057 219 V CA 2.033 64.307 62.300 -0.044 0.000 1.032 219 V CB -0.583 31.239 31.823 -0.003 0.000 0.645 219 V HN 0.484 nan 8.190 nan 0.000 0.447 220 E N -0.210 119.923 120.200 -0.112 0.000 2.051 220 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 220 E C 2.278 178.748 176.600 -0.216 0.000 0.991 220 E CA 1.613 57.931 56.400 -0.136 0.000 0.799 220 E CB -0.276 29.360 29.700 -0.107 0.000 0.748 220 E HN 0.471 nan 8.360 nan 0.000 0.449 221 V N 1.008 120.696 119.914 -0.376 0.000 2.255 221 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 221 V C 2.417 178.461 176.094 -0.082 0.000 1.051 221 V CA 2.078 64.199 62.300 -0.299 0.000 1.018 221 V CB -1.233 30.298 31.823 -0.488 0.000 0.641 221 V HN 0.447 nan 8.190 nan 0.000 0.445 222 G N -0.448 108.313 108.800 -0.065 0.000 2.513 222 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 222 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 222 G C 1.511 176.419 174.900 0.013 0.000 1.160 222 G CA 1.067 46.176 45.100 0.014 0.000 0.767 222 G HN 0.496 nan 8.290 nan 0.000 0.571 223 E N 0.148 120.328 120.200 -0.033 0.000 2.107 223 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 223 E C 2.402 178.947 176.600 -0.092 0.000 0.982 223 E CA 1.069 57.448 56.400 -0.036 0.000 0.809 223 E CB -0.217 29.462 29.700 -0.034 0.000 0.756 223 E HN 0.522 nan 8.360 nan 0.000 0.459 224 E N 0.112 120.202 120.200 -0.184 0.000 2.077 224 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 224 E C 1.192 177.509 176.600 -0.472 0.000 0.989 224 E CA 1.282 57.463 56.400 -0.365 0.000 0.800 224 E CB -0.264 29.111 29.700 -0.542 0.000 0.746 224 E HN 0.361 nan 8.360 nan 0.000 0.452 225 Y N -0.071 120.186 120.300 -0.072 0.000 2.457 225 Y HA 0.292 4.842 4.550 -0.000 0.000 0.263 225 Y C 0.011 175.896 175.900 -0.025 0.000 1.164 225 Y CA -0.040 58.020 58.100 -0.066 0.000 1.274 225 Y CB 0.376 38.767 38.460 -0.116 0.000 1.097 225 Y HN -0.148 nan 8.280 nan 0.000 0.523 226 K N 0.701 121.148 120.400 0.078 0.000 3.096 226 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 226 K C -0.668 175.993 176.600 0.102 0.000 1.043 226 K CA 0.161 56.489 56.287 0.068 0.000 0.758 226 K CB -2.034 30.491 32.500 0.043 0.000 1.260 226 K HN 0.344 nan 8.250 nan 0.000 0.481 227 L N 0.972 122.266 121.223 0.118 0.000 2.453 227 L HA 0.123 4.463 4.340 -0.000 0.000 0.261 227 L C 1.317 178.259 176.870 0.119 0.000 1.179 227 L CA -0.644 54.271 54.840 0.125 0.000 0.813 227 L CB 0.322 42.460 42.059 0.131 0.000 1.110 227 L HN 0.139 nan 8.230 nan 0.000 0.466 228 Q N 1.186 121.058 119.800 0.119 0.000 2.392 228 Q HA 0.014 4.354 4.340 -0.000 0.000 0.262 228 Q C 0.689 176.775 176.000 0.143 0.000 1.003 228 Q CA 0.007 55.885 55.803 0.125 0.000 0.888 228 Q CB 0.484 29.287 28.738 0.107 0.000 1.260 228 Q HN 0.445 nan 8.270 nan 0.000 0.435 229 N N 1.644 120.448 118.700 0.174 0.000 2.223 229 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 229 N C 1.376 177.034 175.510 0.247 0.000 1.016 229 N CA 0.959 54.141 53.050 0.220 0.000 0.863 229 N CB 0.105 38.749 38.487 0.262 0.000 0.983 229 N HN 0.551 nan 8.380 nan 0.000 0.429 230 E N 0.659 120.947 120.200 0.147 0.000 2.085 230 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 230 E C 1.499 178.171 176.600 0.120 0.000 0.994 230 E CA 1.596 58.059 56.400 0.105 0.000 0.801 230 E CB -0.467 29.272 29.700 0.065 0.000 0.743 230 E HN 0.267 nan 8.360 nan 0.000 0.453 231 T N 1.763 116.385 114.554 0.113 0.000 2.720 231 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 231 T C 1.789 176.510 174.700 0.034 0.000 1.037 231 T CA 1.267 63.419 62.100 0.086 0.000 1.144 231 T CB -0.412 68.523 68.868 0.112 0.000 0.864 231 T HN 0.174 nan 8.240 nan 0.000 0.444 232 L N 0.560 121.819 121.223 0.061 0.000 1.989 232 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 232 L C 2.665 179.496 176.870 -0.065 0.000 1.071 232 L CA 1.976 56.816 54.840 -0.001 0.000 0.749 232 L CB -0.598 41.465 42.059 0.007 0.000 0.890 232 L HN 0.457 nan 8.230 nan 0.000 0.431 233 H N -0.338 118.701 119.070 -0.051 0.000 2.387 233 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 233 H C 2.374 177.604 175.328 -0.162 0.000 1.099 233 H CA 1.727 57.732 56.048 -0.072 0.000 1.315 233 H CB 0.022 29.761 29.762 -0.038 0.000 1.380 233 H HN 0.395 nan 8.280 nan 0.000 0.513 234 L N 0.143 121.295 121.223 -0.119 0.000 2.056 234 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 234 L C 2.991 179.337 176.870 -0.873 0.000 1.078 234 L CA 0.843 55.395 54.840 -0.480 0.000 0.749 234 L CB -0.447 41.334 42.059 -0.463 0.000 0.901 234 L HN 0.200 nan 8.230 nan 0.000 0.433 235 A N -0.301 122.207 122.820 -0.520 0.000 1.940 235 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 235 A C 2.341 179.792 177.584 -0.220 0.000 1.176 235 A CA 1.871 53.689 52.037 -0.364 0.000 0.631 235 A CB -0.829 18.098 19.000 -0.122 0.000 0.814 235 A HN 0.203 nan 8.150 nan 0.000 0.446 236 V N 1.275 121.088 119.914 -0.169 0.000 2.358 236 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 236 V C 2.543 178.611 176.094 -0.043 0.000 1.047 236 V CA 2.056 64.311 62.300 -0.075 0.000 1.035 236 V CB -0.975 30.797 31.823 -0.085 0.000 0.658 236 V HN 0.796 nan 8.190 nan 0.000 0.452 237 N N -0.067 118.574 118.700 -0.098 0.000 2.104 237 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 237 N C 1.932 177.502 175.510 0.100 0.000 1.024 237 N CA 1.883 54.923 53.050 -0.016 0.000 0.853 237 N CB -0.190 38.272 38.487 -0.040 0.000 1.008 237 N HN 0.504 nan 8.380 nan 0.000 0.424 238 Y N 1.158 121.445 120.300 -0.021 0.000 2.242 238 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 238 Y C 2.427 178.328 175.900 0.001 0.000 1.137 238 Y CA 0.213 58.294 58.100 -0.031 0.000 1.181 238 Y CB -0.702 37.715 38.460 -0.072 0.000 0.989 238 Y HN 0.067 nan 8.280 nan 0.000 0.527 239 I N -0.277 120.374 120.570 0.135 0.000 2.286 239 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 239 I C 1.871 178.031 176.117 0.071 0.000 1.104 239 I CA 1.318 62.673 61.300 0.093 0.000 1.397 239 I CB -0.253 37.788 38.000 0.068 0.000 1.072 239 I HN 0.050 nan 8.210 nan 0.000 0.417 240 D N 0.772 121.204 120.400 0.055 0.000 2.144 240 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 240 D C 2.344 178.540 176.300 -0.175 0.000 0.978 240 D CA 1.087 55.073 54.000 -0.024 0.000 0.833 240 D CB -0.106 40.784 40.800 0.150 0.000 0.961 240 D HN 0.271 nan 8.370 nan 0.000 0.470 241 R N -0.555 119.928 120.500 -0.028 0.000 2.115 241 R HA -0.019 4.321 4.340 -0.000 0.000 0.226 241 R C 2.165 178.420 176.300 -0.075 0.000 1.100 241 R CA 0.381 56.454 56.100 -0.045 0.000 0.980 241 R CB -0.310 30.005 30.300 0.025 0.000 0.875 241 R HN 0.135 nan 8.270 nan 0.000 0.445 242 F N 1.395 121.259 119.950 -0.143 0.000 2.075 242 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 242 F C 1.677 177.356 175.800 -0.202 0.000 1.113 242 F CA 1.493 59.409 58.000 -0.141 0.000 1.218 242 F CB -0.072 38.870 39.000 -0.097 0.000 0.984 242 F HN -0.117 nan 8.300 nan 0.000 0.472 243 L N -0.619 120.529 121.223 -0.125 0.000 2.456 243 L HA -0.134 4.206 4.340 -0.000 0.000 0.224 243 L C 2.211 178.705 176.870 -0.627 0.000 1.148 243 L CA 0.625 55.260 54.840 -0.341 0.000 0.825 243 L CB -0.783 41.080 42.059 -0.327 0.000 0.937 243 L HN 0.082 nan 8.230 nan 0.000 0.450 244 S N -0.473 114.861 115.700 -0.610 0.000 2.447 244 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 244 S C 1.961 176.448 174.600 -0.189 0.000 1.006 244 S CA 1.432 59.422 58.200 -0.351 0.000 0.957 244 S CB 0.039 63.116 63.200 -0.205 0.000 0.773 244 S HN 0.663 nan 8.310 nan 0.000 0.507 245 S N -1.072 114.477 115.700 -0.253 0.000 2.628 245 S HA 0.388 4.858 4.470 -0.000 0.000 0.246 245 S C 0.227 174.672 174.600 -0.259 0.000 1.062 245 S CA -0.418 57.651 58.200 -0.217 0.000 1.028 245 S CB 0.256 63.327 63.200 -0.215 0.000 0.985 245 S HN 0.119 nan 8.310 nan 0.000 0.551 246 M N 2.514 121.891 119.600 -0.372 0.000 2.167 246 M HA 0.515 4.995 4.480 -0.000 0.000 0.333 246 M C -0.598 175.610 176.300 -0.153 0.000 1.030 246 M CA -0.360 54.721 55.300 -0.364 0.000 0.963 246 M CB 1.100 33.210 32.600 -0.817 0.000 1.589 246 M HN -0.012 nan 8.290 nan 0.000 0.431 247 S N 2.330 117.988 115.700 -0.071 0.000 2.531 247 S HA 0.521 4.991 4.470 -0.000 0.000 0.279 247 S C -0.134 174.491 174.600 0.042 0.000 1.305 247 S CA -0.421 57.781 58.200 0.002 0.000 1.058 247 S CB 0.384 63.585 63.200 0.002 0.000 0.899 247 S HN 0.483 nan 8.310 nan 0.000 0.493 248 V N 5.430 125.390 119.914 0.075 0.000 2.638 248 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 248 V C -0.204 175.934 176.094 0.074 0.000 1.052 248 V CA -0.833 61.525 62.300 0.095 0.000 0.885 248 V CB 1.760 33.671 31.823 0.147 0.000 0.999 248 V HN 0.721 nan 8.190 nan 0.000 0.424 249 L N 4.383 125.643 121.223 0.061 0.000 2.395 249 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 249 L C 1.991 178.894 176.870 0.056 0.000 1.133 249 L CA -0.477 54.394 54.840 0.052 0.000 0.812 249 L CB 0.741 42.826 42.059 0.043 0.000 1.125 249 L HN 0.847 nan 8.230 nan 0.000 0.452 250 R N 1.705 122.234 120.500 0.048 0.000 2.117 250 R HA -0.137 4.202 4.340 -0.000 0.000 0.243 250 R C 1.528 177.857 176.300 0.048 0.000 1.143 250 R CA 1.592 57.719 56.100 0.045 0.000 0.968 250 R CB -0.794 29.525 30.300 0.031 0.000 0.863 250 R HN 0.835 nan 8.270 nan 0.000 0.444 251 G N 0.585 109.417 108.800 0.053 0.000 2.625 251 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.214 251 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.214 251 G C 1.161 176.156 174.900 0.160 0.000 1.132 251 G CA 0.114 45.258 45.100 0.074 0.000 0.782 251 G HN 0.156 nan 8.290 nan 0.000 0.538 252 K N -0.513 119.956 120.400 0.115 0.000 2.402 252 K HA 0.265 4.585 4.320 -0.000 0.000 0.203 252 K C 1.824 178.430 176.600 0.010 0.000 1.077 252 K CA -0.377 55.952 56.287 0.068 0.000 1.051 252 K CB 0.299 32.814 32.500 0.025 0.000 0.907 252 K HN 0.290 nan 8.250 nan 0.000 0.554 253 L N 1.935 123.189 121.223 0.053 0.000 2.083 253 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 253 L C 2.302 179.189 176.870 0.028 0.000 1.083 253 L CA 1.911 56.776 54.840 0.041 0.000 0.752 253 L CB -0.225 41.872 42.059 0.063 0.000 0.899 253 L HN 0.203 nan 8.230 nan 0.000 0.433 254 Q N -1.241 118.595 119.800 0.060 0.000 2.291 254 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 254 Q C 2.110 178.138 176.000 0.047 0.000 0.970 254 Q CA 1.243 57.086 55.803 0.067 0.000 0.876 254 Q CB -0.058 28.676 28.738 -0.008 0.000 0.935 254 Q HN 0.518 nan 8.270 nan 0.000 0.455 255 L N -0.348 120.727 121.223 -0.246 0.000 2.109 255 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 255 L C 2.018 178.700 176.870 -0.313 0.000 1.086 255 L CA 1.185 55.672 54.840 -0.588 0.000 0.760 255 L CB -0.398 41.031 42.059 -1.050 0.000 0.910 255 L HN 0.027 nan 8.230 nan 0.000 0.437 256 V N -0.082 119.678 119.914 -0.257 0.000 2.295 256 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 256 V C 2.590 178.576 176.094 -0.180 0.000 1.049 256 V CA 1.831 63.939 62.300 -0.320 0.000 1.024 256 V CB -1.584 30.038 31.823 -0.335 0.000 0.648 256 V HN 0.598 nan 8.190 nan 0.000 0.447 257 G N -0.472 108.313 108.800 -0.025 0.000 2.418 257 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G C 1.684 176.668 174.900 0.140 0.000 1.158 257 G CA 1.544 46.704 45.100 0.100 0.000 0.771 257 G HN 0.484 nan 8.290 nan 0.000 0.545 258 T N 1.740 116.400 114.554 0.178 0.000 2.708 258 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 258 T C 2.829 177.476 174.700 -0.089 0.000 1.037 258 T CA 1.543 63.751 62.100 0.180 0.000 1.146 258 T CB -0.418 68.607 68.868 0.262 0.000 0.865 258 T HN 0.363 nan 8.240 nan 0.000 0.435 259 A N 1.506 124.238 122.820 -0.147 0.000 1.902 259 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 259 A C 2.653 180.123 177.584 -0.191 0.000 1.181 259 A CA 1.844 53.751 52.037 -0.217 0.000 0.623 259 A CB -1.126 17.733 19.000 -0.235 0.000 0.818 259 A HN 0.511 nan 8.150 nan 0.000 0.443 260 A N -1.083 121.665 122.820 -0.121 0.000 1.877 260 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 260 A C 2.192 179.791 177.584 0.026 0.000 1.186 260 A CA 2.206 54.249 52.037 0.010 0.000 0.620 260 A CB -0.472 18.545 19.000 0.029 0.000 0.822 260 A HN 0.519 nan 8.150 nan 0.000 0.443 261 M N -0.910 118.667 119.600 -0.039 0.000 2.175 261 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 261 M C 1.850 178.036 176.300 -0.190 0.000 1.063 261 M CA 1.334 56.623 55.300 -0.018 0.000 1.119 261 M CB -0.469 32.203 32.600 0.121 0.000 1.377 261 M HN 0.387 nan 8.290 nan 0.000 0.415 262 L N -0.319 120.527 121.223 -0.628 0.000 2.046 262 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 262 L C 1.982 178.697 176.870 -0.260 0.000 1.077 262 L CA 1.898 56.225 54.840 -0.855 0.000 0.747 262 L CB -0.707 40.794 42.059 -0.931 0.000 0.896 262 L HN 0.385 nan 8.230 nan 0.000 0.432 263 L N -0.769 120.378 121.223 -0.126 0.000 2.056 263 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 263 L C 2.644 179.629 176.870 0.192 0.000 1.078 263 L CA 1.137 55.983 54.840 0.010 0.000 0.749 263 L CB -0.765 41.267 42.059 -0.044 0.000 0.901 263 L HN 0.384 nan 8.230 nan 0.000 0.433 264 A N -0.992 121.976 122.820 0.247 0.000 1.930 264 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 264 A C 2.478 180.194 177.584 0.220 0.000 1.175 264 A CA 1.979 54.166 52.037 0.251 0.000 0.627 264 A CB -0.476 18.535 19.000 0.018 0.000 0.815 264 A HN 0.371 nan 8.150 nan 0.000 0.443 265 S N -0.287 115.509 115.700 0.159 0.000 2.355 265 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 265 S C 1.947 176.636 174.600 0.147 0.000 1.031 265 S CA 1.521 59.823 58.200 0.170 0.000 0.993 265 S CB -0.213 63.128 63.200 0.235 0.000 0.859 265 S HN 0.624 nan 8.310 nan 0.000 0.453 266 K N 0.274 120.750 120.400 0.127 0.000 2.063 266 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 266 K C 1.841 178.515 176.600 0.123 0.000 1.048 266 K CA 1.442 57.791 56.287 0.103 0.000 0.928 266 K CB -0.285 32.263 32.500 0.079 0.000 0.713 266 K HN 0.318 nan 8.250 nan 0.000 0.442 267 F N 1.632 121.615 119.950 0.055 0.000 2.113 267 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 267 F C 2.284 178.113 175.800 0.047 0.000 1.103 267 F CA 1.606 59.643 58.000 0.062 0.000 1.248 267 F CB 0.153 39.222 39.000 0.116 0.000 0.999 267 F HN -0.063 nan 8.300 nan 0.000 0.475 268 E N -0.033 120.286 120.200 0.198 0.000 2.251 268 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 268 E C 0.206 176.821 176.600 0.025 0.000 0.964 268 E CA 0.233 56.698 56.400 0.108 0.000 0.868 268 E CB -0.029 29.805 29.700 0.224 0.000 0.828 268 E HN 0.201 nan 8.360 nan 0.000 0.481 269 E N 0.332 120.558 120.200 0.043 0.000 2.301 269 E HA 0.134 4.483 4.350 -0.000 0.000 0.275 269 E C 1.230 177.793 176.600 -0.062 0.000 1.030 269 E CA -0.197 56.217 56.400 0.024 0.000 0.852 269 E CB 1.273 31.022 29.700 0.081 0.000 1.060 269 E HN 0.176 nan 8.360 nan 0.000 0.401 270 I N 1.015 121.503 120.570 -0.137 0.000 2.202 270 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 270 I C 0.326 176.159 176.117 -0.474 0.000 1.091 270 I CA 1.314 62.390 61.300 -0.373 0.000 1.368 270 I CB -0.044 37.627 38.000 -0.548 0.000 1.058 270 I HN 0.380 nan 8.210 nan 0.000 0.410 271 Y N 1.962 122.276 120.300 0.024 0.000 2.842 271 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 271 Y C -2.240 173.681 175.900 0.035 0.000 1.019 271 Y CA -3.227 54.888 58.100 0.024 0.000 1.258 271 Y CB -0.409 38.063 38.460 0.019 0.000 1.106 271 Y HN -0.005 nan 8.280 nan 0.000 0.545 272 P HA 0.169 nan 4.420 nan 0.000 0.271 272 P C -2.518 174.849 177.300 0.112 0.000 1.218 272 P CA -1.381 61.804 63.100 0.141 0.000 0.780 272 P CB 0.533 32.317 31.700 0.140 0.000 0.901 273 P HA 0.038 nan 4.420 nan 0.000 0.268 273 P C 0.134 177.468 177.300 0.057 0.000 1.208 273 P CA 0.123 63.125 63.100 -0.163 0.000 0.777 273 P CB 0.297 31.516 31.700 -0.801 0.000 0.875 274 E N 0.565 120.770 120.200 0.008 0.000 2.392 274 E HA 0.076 4.426 4.350 -0.000 0.000 0.256 274 E C 0.690 177.416 176.600 0.210 0.000 1.145 274 E CA -0.875 55.585 56.400 0.099 0.000 0.929 274 E CB 0.194 29.927 29.700 0.055 0.000 0.998 274 E HN 0.024 nan 8.360 nan 0.000 0.442 275 V N 1.306 121.341 119.914 0.201 0.000 2.282 275 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 275 V C 2.411 178.641 176.094 0.226 0.000 1.057 275 V CA 2.573 65.011 62.300 0.230 0.000 1.032 275 V CB -1.235 30.660 31.823 0.119 0.000 0.645 275 V HN 0.885 nan 8.190 nan 0.000 0.447 276 A N -0.208 122.697 122.820 0.141 0.000 1.903 276 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 276 A C 2.177 179.842 177.584 0.136 0.000 1.191 276 A CA 2.408 54.518 52.037 0.121 0.000 0.638 276 A CB -0.614 18.427 19.000 0.068 0.000 0.823 276 A HN 0.664 nan 8.150 nan 0.000 0.451 277 E N -1.495 118.734 120.200 0.049 0.000 2.110 277 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 277 E C 1.650 178.231 176.600 -0.031 0.000 0.988 277 E CA 1.247 57.620 56.400 -0.044 0.000 0.804 277 E CB -0.261 29.227 29.700 -0.353 0.000 0.745 277 E HN 0.734 nan 8.360 nan 0.000 0.458 278 F N 0.054 120.039 119.950 0.058 0.000 2.163 278 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 278 F C 2.270 178.194 175.800 0.205 0.000 1.094 278 F CA 0.603 58.673 58.000 0.117 0.000 1.290 278 F CB -0.518 38.520 39.000 0.064 0.000 1.017 278 F HN -0.128 nan 8.300 nan 0.000 0.483 279 V N -0.539 119.589 119.914 0.356 0.000 2.287 279 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 279 V C 2.108 178.369 176.094 0.278 0.000 1.053 279 V CA 2.173 64.646 62.300 0.289 0.000 1.027 279 V CB -0.982 30.976 31.823 0.225 0.000 0.646 279 V HN 0.413 nan 8.190 nan 0.000 0.447 280 Y N 0.091 120.485 120.300 0.157 0.000 2.207 280 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 280 Y C 2.140 178.147 175.900 0.178 0.000 1.156 280 Y CA 1.904 60.087 58.100 0.137 0.000 1.182 280 Y CB -0.161 38.366 38.460 0.113 0.000 0.979 280 Y HN 0.236 nan 8.280 nan 0.000 0.521 281 I N 0.114 120.802 120.570 0.196 0.000 2.761 281 I HA -0.073 4.097 4.170 -0.000 0.000 0.261 281 I C 1.368 177.708 176.117 0.371 0.000 1.198 281 I CA 0.929 62.360 61.300 0.218 0.000 1.482 281 I CB -0.626 37.581 38.000 0.345 0.000 1.100 281 I HN 0.378 nan 8.210 nan 0.000 0.445 286 Y N 2.228 122.532 120.300 0.007 0.000 2.650 286 Y HA 0.685 5.235 4.550 -0.000 0.000 0.331 286 Y C 0.810 176.731 175.900 0.034 0.000 1.082 286 Y CA -1.205 56.905 58.100 0.017 0.000 1.171 286 Y CB 0.627 39.099 38.460 0.019 0.000 1.326 286 Y HN 0.129 nan 8.280 nan 0.000 0.513 287 T N -2.737 111.946 114.554 0.215 0.000 2.927 287 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 287 T C 0.974 175.750 174.700 0.127 0.000 0.998 287 T CA -0.835 61.346 62.100 0.136 0.000 1.019 287 T CB 1.478 70.401 68.868 0.092 0.000 1.061 287 T HN 0.745 nan 8.240 nan 0.000 0.518 288 K N 0.218 120.681 120.400 0.104 0.000 2.103 288 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 288 K C 2.129 178.764 176.600 0.059 0.000 1.048 288 K CA 1.374 57.715 56.287 0.089 0.000 0.930 288 K CB -0.179 32.370 32.500 0.082 0.000 0.716 288 K HN 0.531 nan 8.250 nan 0.000 0.444 289 K N 1.177 121.607 120.400 0.050 0.000 2.026 289 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 289 K C 2.004 178.612 176.600 0.013 0.000 1.048 289 K CA 1.688 57.993 56.287 0.029 0.000 0.929 289 K CB -0.113 32.403 32.500 0.027 0.000 0.713 289 K HN 0.248 nan 8.250 nan 0.000 0.439 290 Q N -0.516 119.298 119.800 0.024 0.000 2.050 290 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 290 Q C 2.012 177.978 176.000 -0.057 0.000 0.980 290 Q CA 1.738 57.534 55.803 -0.011 0.000 0.840 290 Q CB -0.052 28.699 28.738 0.022 0.000 0.898 290 Q HN 0.127 nan 8.270 nan 0.000 0.424 291 V N 0.723 120.621 119.914 -0.027 0.000 2.343 291 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 291 V C 2.109 178.167 176.094 -0.060 0.000 1.051 291 V CA 1.232 63.500 62.300 -0.053 0.000 1.036 291 V CB -0.423 31.411 31.823 0.018 0.000 0.654 291 V HN 0.285 nan 8.190 nan 0.000 0.451 292 L N -0.311 120.898 121.223 -0.023 0.000 2.056 292 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 292 L C 2.565 179.429 176.870 -0.010 0.000 1.078 292 L CA 1.694 56.526 54.840 -0.013 0.000 0.749 292 L CB -1.163 40.903 42.059 0.012 0.000 0.901 292 L HN 0.254 nan 8.230 nan 0.000 0.433 293 R N -1.421 119.061 120.500 -0.030 0.000 2.081 293 R HA -0.205 4.134 4.340 -0.000 0.000 0.235 293 R C 2.159 178.429 176.300 -0.049 0.000 1.131 293 R CA 1.627 57.694 56.100 -0.055 0.000 0.960 293 R CB -0.469 29.787 30.300 -0.074 0.000 0.856 293 R HN 0.231 nan 8.270 nan 0.000 0.436 294 M N 1.368 120.917 119.600 -0.084 0.000 2.117 294 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 294 M C 1.989 178.212 176.300 -0.129 0.000 1.065 294 M CA 1.699 56.922 55.300 -0.127 0.000 1.114 294 M CB -0.261 32.213 32.600 -0.210 0.000 1.361 294 M HN 0.092 nan 8.290 nan 0.000 0.408 295 E N -1.227 118.907 120.200 -0.110 0.000 2.049 295 E HA -0.348 4.002 4.350 -0.000 0.000 0.198 295 E C 2.071 178.625 176.600 -0.078 0.000 1.007 295 E CA 2.054 58.384 56.400 -0.116 0.000 0.809 295 E CB -0.480 29.163 29.700 -0.095 0.000 0.749 295 E HN 0.833 nan 8.360 nan 0.000 0.450 296 H N -0.657 118.340 119.070 -0.121 0.000 2.387 296 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 296 H C 2.228 177.492 175.328 -0.107 0.000 1.090 296 H CA 1.261 57.245 56.048 -0.106 0.000 1.332 296 H CB 0.039 29.775 29.762 -0.042 0.000 1.386 296 H HN 0.232 nan 8.280 nan 0.000 0.516 297 L N 0.351 121.677 121.223 0.173 0.000 2.017 297 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 297 L C 2.361 179.319 176.870 0.147 0.000 1.073 297 L CA 1.258 56.194 54.840 0.160 0.000 0.745 297 L CB -0.666 41.474 42.059 0.135 0.000 0.894 297 L HN 0.256 nan 8.230 nan 0.000 0.432 298 V N -0.444 119.479 119.914 0.015 0.000 2.332 298 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 298 V C 2.577 178.589 176.094 -0.137 0.000 1.055 298 V CA 2.019 64.311 62.300 -0.014 0.000 1.038 298 V CB -0.626 31.041 31.823 -0.261 0.000 0.651 298 V HN 0.421 nan 8.190 nan 0.000 0.450 299 L N 0.030 121.052 121.223 -0.335 0.000 2.042 299 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 299 L C 2.621 179.106 176.870 -0.642 0.000 1.076 299 L CA 2.242 56.659 54.840 -0.706 0.000 0.749 299 L CB -0.607 40.787 42.059 -1.109 0.000 0.893 299 L HN 0.385 nan 8.230 nan 0.000 0.432 300 K N 0.051 120.251 120.400 -0.333 0.000 2.026 300 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 300 K C 1.955 178.523 176.600 -0.053 0.000 1.048 300 K CA 1.718 57.944 56.287 -0.102 0.000 0.929 300 K CB -0.124 32.399 32.500 0.038 0.000 0.713 300 K HN 0.073 nan 8.250 nan 0.000 0.439 301 V N 1.782 121.674 119.914 -0.037 0.000 2.427 301 V HA -0.183 3.936 4.120 -0.000 0.000 0.248 301 V C 2.159 178.211 176.094 -0.070 0.000 1.051 301 V CA 1.431 63.693 62.300 -0.064 0.000 1.048 301 V CB -0.284 31.458 31.823 -0.135 0.000 0.666 301 V HN 0.350 nan 8.190 nan 0.000 0.456 302 L N 0.775 121.950 121.223 -0.080 0.000 2.599 302 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 302 L C 1.415 178.239 176.870 -0.076 0.000 1.141 302 L CA 0.869 55.649 54.840 -0.100 0.000 0.877 302 L CB -1.084 40.866 42.059 -0.183 0.000 1.009 302 L HN 0.700 nan 8.230 nan 0.000 0.447 303 T N -3.360 111.170 114.554 -0.040 0.000 3.852 303 T HA -0.333 4.017 4.350 -0.000 0.000 0.361 303 T C 0.393 175.247 174.700 0.257 0.000 0.759 303 T CA 0.759 62.930 62.100 0.118 0.000 1.899 303 T CB -2.749 66.174 68.868 0.092 0.000 1.822 303 T HN 0.408 nan 8.240 nan 0.000 0.778 304 F N -1.568 118.319 119.950 -0.105 0.000 3.006 304 F HA -0.157 4.370 4.527 -0.000 0.000 0.289 304 F C 0.519 176.246 175.800 -0.122 0.000 0.772 304 F CA 0.993 58.922 58.000 -0.118 0.000 1.162 304 F CB -1.615 37.337 39.000 -0.080 0.000 1.382 304 F HN 0.484 nan 8.300 nan 0.000 0.406 305 D N 1.982 122.373 120.400 -0.015 0.000 2.522 305 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 305 D C 1.111 177.324 176.300 -0.145 0.000 1.149 305 D CA -0.029 53.951 54.000 -0.034 0.000 0.981 305 D CB 0.434 41.229 40.800 -0.009 0.000 1.041 305 D HN 0.331 nan 8.370 nan 0.000 0.518 306 L N 0.205 121.295 121.223 -0.222 0.000 2.731 306 L HA 0.220 4.560 4.340 -0.000 0.000 0.240 306 L C 1.316 177.865 176.870 -0.535 0.000 1.120 306 L CA 0.002 54.574 54.840 -0.446 0.000 0.913 306 L CB 0.369 42.035 42.059 -0.655 0.000 1.213 306 L HN 0.140 nan 8.230 nan 0.000 0.515 307 A N 1.523 124.129 122.820 -0.358 0.000 3.077 307 A HA 0.541 4.861 4.320 -0.000 0.000 0.255 307 A C 0.721 178.283 177.584 -0.037 0.000 1.728 307 A CA -0.059 51.877 52.037 -0.168 0.000 1.383 307 A CB -0.707 18.421 19.000 0.213 0.000 1.097 307 A HN 0.222 nan 8.150 nan 0.000 0.634 308 A N 1.881 124.670 122.820 -0.052 0.000 2.310 308 A HA 0.694 5.014 4.320 -0.000 0.000 0.299 308 A C -2.605 174.978 177.584 -0.002 0.000 1.147 308 A CA -1.712 50.326 52.037 0.001 0.000 0.818 308 A CB 0.173 19.203 19.000 0.050 0.000 1.096 308 A HN 0.414 nan 8.150 nan 0.000 0.495 309 P HA 0.265 nan 4.420 nan 0.000 0.268 309 P C -0.035 177.303 177.300 0.064 0.000 1.205 309 P CA 0.313 63.410 63.100 -0.005 0.000 0.771 309 P CB 0.859 32.608 31.700 0.082 0.000 0.858 310 T N -2.010 112.560 114.554 0.027 0.000 2.887 310 T HA 0.290 4.639 4.350 -0.000 0.000 0.292 310 T C 0.967 175.724 174.700 0.095 0.000 1.087 310 T CA -0.758 61.381 62.100 0.065 0.000 1.009 310 T CB 0.636 69.496 68.868 -0.013 0.000 1.203 310 T HN -0.046 nan 8.240 nan 0.000 0.518 311 V N 1.444 121.408 119.914 0.083 0.000 2.332 311 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 311 V C 2.783 178.780 176.094 -0.162 0.000 1.055 311 V CA 2.589 64.912 62.300 0.038 0.000 1.038 311 V CB -1.263 30.614 31.823 0.089 0.000 0.651 311 V HN 1.020 nan 8.190 nan 0.000 0.450 312 N N 0.005 118.436 118.700 -0.449 0.000 2.104 312 N HA -0.246 4.494 4.740 -0.000 0.000 0.190 312 N C 1.903 177.227 175.510 -0.310 0.000 1.024 312 N CA 1.875 54.668 53.050 -0.429 0.000 0.853 312 N CB -0.174 37.981 38.487 -0.553 0.000 1.008 312 N HN 0.576 nan 8.380 nan 0.000 0.424 313 Q N -1.373 118.258 119.800 -0.283 0.000 2.124 313 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 313 Q C 1.552 177.264 176.000 -0.480 0.000 0.977 313 Q CA 1.307 56.901 55.803 -0.348 0.000 0.850 313 Q CB -0.132 28.377 28.738 -0.382 0.000 0.901 313 Q HN 0.452 nan 8.270 nan 0.000 0.429 314 F N 0.271 120.019 119.950 -0.337 0.000 2.163 314 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 314 F C 1.991 177.201 175.800 -0.983 0.000 1.094 314 F CA 0.781 58.432 58.000 -0.582 0.000 1.290 314 F CB -0.320 38.378 39.000 -0.503 0.000 1.017 314 F HN 0.003 nan 8.300 nan 0.000 0.483 315 L N -0.110 120.746 121.223 -0.612 0.000 2.012 315 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 315 L C 2.744 178.850 176.870 -1.273 0.000 1.073 315 L CA 2.103 56.426 54.840 -0.863 0.000 0.748 315 L CB -1.227 40.432 42.059 -0.665 0.000 0.891 315 L HN 0.327 nan 8.230 nan 0.000 0.431 316 T N -3.294 110.759 114.554 -0.834 0.000 2.833 316 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 316 T C 1.703 176.250 174.700 -0.255 0.000 1.054 316 T CA 1.245 63.032 62.100 -0.521 0.000 1.135 316 T CB -0.251 68.502 68.868 -0.192 0.000 0.869 316 T HN 0.421 nan 8.240 nan 0.000 0.466 317 Q N -0.358 119.301 119.800 -0.235 0.000 2.083 317 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 317 Q C 2.189 178.254 176.000 0.107 0.000 0.969 317 Q CA 1.280 57.074 55.803 -0.015 0.000 0.838 317 Q CB -0.302 28.462 28.738 0.042 0.000 0.900 317 Q HN 0.561 nan 8.270 nan 0.000 0.436 318 Y N -0.168 119.998 120.300 -0.222 0.000 2.165 318 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 318 Y C 2.067 177.735 175.900 -0.386 0.000 1.155 318 Y CA 0.298 58.151 58.100 -0.412 0.000 1.164 318 Y CB -0.866 37.259 38.460 -0.558 0.000 0.978 318 Y HN 0.096 nan 8.280 nan 0.000 0.513 319 F N -0.161 119.658 119.950 -0.219 0.000 2.192 319 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 319 F C 2.205 178.017 175.800 0.020 0.000 1.079 319 F CA 0.499 58.434 58.000 -0.108 0.000 1.303 319 F CB -1.545 37.460 39.000 0.007 0.000 1.024 319 F HN 0.073 nan 8.300 nan 0.000 0.494 320 L N -1.007 120.363 121.223 0.246 0.000 2.450 320 L HA -0.208 4.132 4.340 -0.000 0.000 0.224 320 L C 1.802 178.713 176.870 0.068 0.000 1.149 320 L CA 1.045 55.977 54.840 0.153 0.000 0.816 320 L CB -0.699 41.436 42.059 0.127 0.000 0.932 320 L HN 0.297 nan 8.230 nan 0.000 0.449 321 H N -0.650 118.438 119.070 0.030 0.000 2.529 321 H HA 0.168 4.724 4.556 -0.000 0.000 0.277 321 H C 0.289 175.673 175.328 0.095 0.000 1.004 321 H CA -0.206 55.853 56.048 0.019 0.000 1.167 321 H CB 0.431 30.152 29.762 -0.068 0.000 1.445 321 H HN 0.465 nan 8.280 nan 0.000 0.554 322 Q N 1.475 121.412 119.800 0.229 0.000 2.304 322 Q HA 0.147 4.487 4.340 -0.000 0.000 0.260 322 Q C -0.317 175.742 176.000 0.099 0.000 0.965 322 Q CA 0.100 56.030 55.803 0.213 0.000 0.898 322 Q CB 1.285 30.152 28.738 0.216 0.000 1.196 322 Q HN 0.127 nan 8.270 nan 0.000 0.402 323 Q N 3.285 123.131 119.800 0.077 0.000 2.320 323 Q HA 0.355 4.695 4.340 -0.000 0.000 0.268 323 Q C -2.385 173.632 176.000 0.029 0.000 1.023 323 Q CA -1.542 54.283 55.803 0.037 0.000 0.744 323 Q CB 1.202 29.952 28.738 0.021 0.000 1.246 323 Q HN 0.415 nan 8.270 nan 0.000 0.462 324 P HA 0.538 nan 4.420 nan 0.000 0.284 324 P C -1.044 176.270 177.300 0.023 0.000 1.292 324 P CA -0.737 62.372 63.100 0.016 0.000 0.800 324 P CB 0.742 32.444 31.700 0.003 0.000 1.188 325 A N 1.354 124.185 122.820 0.018 0.000 2.511 325 A HA 0.191 4.511 4.320 -0.000 0.000 0.242 325 A C 0.380 177.950 177.584 -0.023 0.000 1.069 325 A CA 0.059 52.103 52.037 0.011 0.000 0.763 325 A CB -0.716 18.289 19.000 0.009 0.000 1.001 325 A HN 0.623 nan 8.150 nan 0.000 0.498 326 N N 1.701 120.371 118.700 -0.050 0.000 2.461 326 N HA 0.169 4.909 4.740 -0.000 0.000 0.284 326 N C 0.399 175.808 175.510 -0.168 0.000 1.049 326 N CA -0.525 52.472 53.050 -0.088 0.000 0.889 326 N CB 1.439 39.892 38.487 -0.057 0.000 1.365 326 N HN 0.492 nan 8.380 nan 0.000 0.499 327 C N 2.827 121.987 119.300 -0.234 0.000 2.425 327 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 327 C C 2.357 177.093 174.990 -0.422 0.000 1.280 327 C CA 0.662 59.432 59.018 -0.413 0.000 1.744 327 C CB -0.392 26.925 27.740 -0.706 0.000 1.989 327 C HN 0.722 nan 8.230 nan 0.000 0.491 328 K N 0.491 120.718 120.400 -0.289 0.000 2.057 328 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 328 K C 1.898 178.465 176.600 -0.055 0.000 1.049 328 K CA 1.211 57.426 56.287 -0.120 0.000 0.931 328 K CB -0.286 32.175 32.500 -0.065 0.000 0.714 328 K HN 0.313 nan 8.250 nan 0.000 0.440 329 V N 1.802 121.668 119.914 -0.080 0.000 2.255 329 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 329 V C 2.011 178.066 176.094 -0.064 0.000 1.051 329 V CA 1.921 64.193 62.300 -0.046 0.000 1.018 329 V CB -0.469 31.333 31.823 -0.036 0.000 0.641 329 V HN 0.362 nan 8.190 nan 0.000 0.445 330 E N 0.233 120.258 120.200 -0.292 0.000 2.033 330 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 330 E C 2.421 179.026 176.600 0.009 0.000 1.011 330 E CA 1.823 57.856 56.400 -0.612 0.000 0.815 330 E CB -0.349 28.841 29.700 -0.850 0.000 0.755 330 E HN 0.505 nan 8.360 nan 0.000 0.451 331 S N 0.964 116.745 115.700 0.136 0.000 2.370 331 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 331 S C 1.939 176.729 174.600 0.317 0.000 1.033 331 S CA 0.919 59.349 58.200 0.383 0.000 1.011 331 S CB -0.256 63.246 63.200 0.503 0.000 0.852 331 S HN 0.141 nan 8.310 nan 0.000 0.457 332 L N 1.725 123.062 121.223 0.190 0.000 2.093 332 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 332 L C 2.322 179.274 176.870 0.137 0.000 1.085 332 L CA 1.746 56.673 54.840 0.146 0.000 0.755 332 L CB -1.001 41.115 42.059 0.095 0.000 0.904 332 L HN 0.239 nan 8.230 nan 0.000 0.435 333 A N -0.720 122.229 122.820 0.216 0.000 1.902 333 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 333 A C 2.282 180.009 177.584 0.238 0.000 1.181 333 A CA 2.203 54.422 52.037 0.304 0.000 0.623 333 A CB -0.548 18.837 19.000 0.642 0.000 0.818 333 A HN 0.524 nan 8.150 nan 0.000 0.443 334 M N -2.076 117.705 119.600 0.302 0.000 2.086 334 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 334 M C 2.099 178.360 176.300 -0.066 0.000 1.067 334 M CA 1.773 57.209 55.300 0.226 0.000 1.116 334 M CB -0.441 32.413 32.600 0.423 0.000 1.348 334 M HN 0.551 nan 8.290 nan 0.000 0.407 335 F N 1.536 121.144 119.950 -0.570 0.000 2.065 335 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 335 F C 1.805 177.290 175.800 -0.526 0.000 1.112 335 F CA 1.779 59.137 58.000 -1.070 0.000 1.212 335 F CB -0.545 37.851 39.000 -1.007 0.000 0.975 335 F HN -0.021 nan 8.300 nan 0.000 0.476 336 L N 0.019 120.898 121.223 -0.573 0.000 2.017 336 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 336 L C 2.873 179.500 176.870 -0.406 0.000 1.073 336 L CA 1.399 55.888 54.840 -0.584 0.000 0.745 336 L CB -1.730 40.109 42.059 -0.367 0.000 0.894 336 L HN 0.351 nan 8.230 nan 0.000 0.432 337 G N -0.645 108.032 108.800 -0.205 0.000 2.442 337 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 337 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 337 G C 1.505 176.350 174.900 -0.091 0.000 1.141 337 G CA 0.767 45.815 45.100 -0.087 0.000 0.763 337 G HN 0.404 nan 8.290 nan 0.000 0.554 338 E N -0.238 119.880 120.200 -0.136 0.000 2.072 338 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 338 E C 2.569 178.981 176.600 -0.314 0.000 0.985 338 E CA 0.308 56.596 56.400 -0.187 0.000 0.801 338 E CB -0.143 29.496 29.700 -0.101 0.000 0.750 338 E HN 0.439 nan 8.360 nan 0.000 0.452 339 L N 0.706 121.650 121.223 -0.464 0.000 2.079 339 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 339 L C 2.700 179.305 176.870 -0.441 0.000 1.081 339 L CA 1.310 55.867 54.840 -0.470 0.000 0.752 339 L CB -0.626 41.072 42.059 -0.603 0.000 0.896 339 L HN 0.232 nan 8.230 nan 0.000 0.433 340 S N 0.301 115.659 115.700 -0.570 0.000 2.400 340 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 340 S C 1.942 176.336 174.600 -0.344 0.000 1.025 340 S CA 1.023 58.726 58.200 -0.827 0.000 0.993 340 S CB -0.652 62.070 63.200 -0.797 0.000 0.808 340 S HN 0.415 nan 8.310 nan 0.000 0.478 341 L N 0.653 121.730 121.223 -0.243 0.000 2.131 341 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 341 L C 2.527 179.355 176.870 -0.069 0.000 1.092 341 L CA 0.915 55.668 54.840 -0.145 0.000 0.759 341 L CB -0.589 41.328 42.059 -0.236 0.000 0.903 341 L HN 0.351 nan 8.230 nan 0.000 0.435 342 I N -0.618 119.894 120.570 -0.097 0.000 2.315 342 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 342 I C 0.347 176.503 176.117 0.066 0.000 1.117 342 I CA 1.246 62.524 61.300 -0.037 0.000 1.404 342 I CB -0.617 37.299 38.000 -0.140 0.000 1.071 342 I HN 0.213 nan 8.210 nan 0.000 0.419 343 D N 1.441 121.917 120.400 0.126 0.000 2.473 343 D HA 0.363 5.003 4.640 -0.000 0.000 0.226 343 D C 1.157 177.594 176.300 0.229 0.000 1.089 343 D CA 0.011 54.146 54.000 0.224 0.000 0.883 343 D CB 1.892 42.892 40.800 0.334 0.000 1.029 343 D HN 0.013 nan 8.370 nan 0.000 0.517 344 A N 2.505 125.395 122.820 0.117 0.000 1.892 344 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 344 A C 1.093 178.677 177.584 0.002 0.000 1.188 344 A CA 1.228 53.297 52.037 0.054 0.000 0.631 344 A CB -0.042 18.937 19.000 -0.036 0.000 0.822 344 A HN 0.417 nan 8.150 nan 0.000 0.447 345 D N -1.016 119.369 120.400 -0.024 0.000 2.317 345 D HA 0.339 4.979 4.640 -0.000 0.000 0.234 345 D C -1.787 174.471 176.300 -0.070 0.000 1.112 345 D CA -2.117 51.836 54.000 -0.079 0.000 0.840 345 D CB 1.426 42.178 40.800 -0.080 0.000 1.078 345 D HN 0.129 nan 8.370 nan 0.000 0.486 346 P HA 0.017 nan 4.420 nan 0.000 0.259 346 P C 0.712 177.810 177.300 -0.337 0.000 1.233 346 P CA 0.157 63.055 63.100 -0.337 0.000 0.827 346 P CB 0.163 31.614 31.700 -0.414 0.000 1.154 347 Y N -0.289 120.048 120.300 0.061 0.000 2.497 347 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 347 Y C 2.173 178.105 175.900 0.053 0.000 1.137 347 Y CA 0.329 58.515 58.100 0.143 0.000 1.285 347 Y CB -1.070 37.471 38.460 0.136 0.000 0.991 347 Y HN -0.157 nan 8.280 nan 0.000 0.556 348 L N 0.955 122.220 121.223 0.070 0.000 2.187 348 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 348 L C 2.325 179.167 176.870 -0.046 0.000 1.100 348 L CA 1.704 56.564 54.840 0.034 0.000 0.765 348 L CB -0.775 41.288 42.059 0.007 0.000 0.904 348 L HN 0.327 nan 8.230 nan 0.000 0.437 349 K N -2.253 118.019 120.400 -0.213 0.000 2.432 349 K HA -0.108 4.212 4.320 -0.000 0.000 0.196 349 K C -0.278 176.118 176.600 -0.340 0.000 1.038 349 K CA 0.383 56.469 56.287 -0.335 0.000 0.986 349 K CB -0.152 32.046 32.500 -0.505 0.000 0.782 349 K HN 0.073 nan 8.250 nan 0.000 0.485 350 Y N 1.646 121.943 120.300 -0.004 0.000 2.342 350 Y HA 0.327 4.877 4.550 -0.000 0.000 0.334 350 Y C 0.359 176.260 175.900 0.000 0.000 1.067 350 Y CA -1.366 56.726 58.100 -0.012 0.000 1.128 350 Y CB 1.020 39.489 38.460 0.015 0.000 1.200 350 Y HN -0.156 nan 8.280 nan 0.000 0.464 351 L N 5.196 126.498 121.223 0.132 0.000 2.452 351 L HA 0.108 4.447 4.340 -0.000 0.000 0.267 351 L C -1.339 175.552 176.870 0.034 0.000 1.188 351 L CA -1.433 53.441 54.840 0.057 0.000 0.821 351 L CB 0.566 42.630 42.059 0.008 0.000 1.102 351 L HN 0.481 nan 8.230 nan 0.000 0.470 352 P HA -0.205 nan 4.420 nan 0.000 0.216 352 P C 1.526 178.758 177.300 -0.112 0.000 1.150 352 P CA 1.552 64.685 63.100 0.054 0.000 0.843 352 P CB 0.107 31.926 31.700 0.197 0.000 0.787 353 S N -1.666 113.738 115.700 -0.493 0.000 2.423 353 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 353 S C 1.930 176.500 174.600 -0.049 0.000 1.014 353 S CA 1.218 59.009 58.200 -0.681 0.000 0.965 353 S CB -1.552 61.075 63.200 -0.955 0.000 0.785 353 S HN -0.021 nan 8.310 nan 0.000 0.495 354 V N 1.793 121.621 119.914 -0.144 0.000 2.535 354 V HA 0.059 4.179 4.120 -0.000 0.000 0.246 354 V C 2.386 178.367 176.094 -0.188 0.000 1.045 354 V CA 1.196 63.318 62.300 -0.297 0.000 1.058 354 V CB -0.578 31.047 31.823 -0.331 0.000 0.689 354 V HN 0.478 nan 8.190 nan 0.000 0.461 355 I N 0.735 121.260 120.570 -0.076 0.000 2.252 355 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 355 I C 2.706 178.837 176.117 0.024 0.000 1.102 355 I CA 1.452 62.730 61.300 -0.038 0.000 1.385 355 I CB -0.637 37.382 38.000 0.032 0.000 1.064 355 I HN 0.288 nan 8.210 nan 0.000 0.414 356 A N 1.180 124.051 122.820 0.085 0.000 1.940 356 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 356 A C 2.426 180.285 177.584 0.458 0.000 1.176 356 A CA 1.990 54.146 52.037 0.198 0.000 0.631 356 A CB -1.390 17.657 19.000 0.078 0.000 0.814 356 A HN 0.468 nan 8.150 nan 0.000 0.446 357 G N -0.504 108.532 108.800 0.393 0.000 2.433 357 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 357 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 357 G C 1.817 176.717 174.900 0.000 0.000 1.186 357 G CA 1.618 46.797 45.100 0.132 0.000 0.779 357 G HN 0.821 nan 8.290 nan 0.000 0.543 358 A N 1.302 124.061 122.820 -0.102 0.000 1.873 358 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 358 A C 2.859 180.499 177.584 0.094 0.000 1.193 358 A CA 2.771 54.770 52.037 -0.064 0.000 0.629 358 A CB -1.030 17.884 19.000 -0.143 0.000 0.826 358 A HN 0.942 nan 8.150 nan 0.000 0.447 359 A N -1.451 121.442 122.820 0.122 0.000 1.908 359 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 359 A C 2.077 179.841 177.584 0.299 0.000 1.181 359 A CA 1.802 53.927 52.037 0.147 0.000 0.627 359 A CB -0.722 18.349 19.000 0.119 0.000 0.818 359 A HN 0.702 nan 8.150 nan 0.000 0.445 360 F N 0.147 120.290 119.950 0.322 0.000 2.113 360 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 360 F C 2.208 178.246 175.800 0.397 0.000 1.103 360 F CA 2.091 60.357 58.000 0.443 0.000 1.248 360 F CB -0.734 38.658 39.000 0.653 0.000 0.999 360 F HN 0.519 nan 8.300 nan 0.000 0.475 361 H N -0.392 118.798 119.070 0.201 0.000 2.353 361 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 361 H C 2.080 177.427 175.328 0.031 0.000 1.090 361 H CA 2.203 58.296 56.048 0.074 0.000 1.327 361 H CB -0.546 29.277 29.762 0.102 0.000 1.383 361 H HN 0.292 nan 8.280 nan 0.000 0.508 362 L N 0.544 121.755 121.223 -0.019 0.000 2.017 362 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 362 L C 2.527 179.408 176.870 0.018 0.000 1.073 362 L CA 2.024 56.859 54.840 -0.009 0.000 0.745 362 L CB -1.465 40.651 42.059 0.095 0.000 0.894 362 L HN 0.439 nan 8.230 nan 0.000 0.432 363 A N -0.826 121.997 122.820 0.005 0.000 1.883 363 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 363 A C 2.246 179.792 177.584 -0.062 0.000 1.186 363 A CA 1.989 54.031 52.037 0.008 0.000 0.624 363 A CB -1.080 17.959 19.000 0.065 0.000 0.822 363 A HN 0.443 nan 8.150 nan 0.000 0.444 364 L N -1.723 119.383 121.223 -0.196 0.000 2.012 364 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 364 L C 2.313 179.109 176.870 -0.123 0.000 1.073 364 L CA 2.359 57.063 54.840 -0.227 0.000 0.748 364 L CB -1.029 40.780 42.059 -0.416 0.000 0.891 364 L HN 0.548 nan 8.230 nan 0.000 0.431 365 Y N -0.157 119.969 120.300 -0.290 0.000 2.163 365 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 365 Y C 2.476 178.311 175.900 -0.108 0.000 1.136 365 Y CA 2.244 60.200 58.100 -0.239 0.000 1.147 365 Y CB -0.692 37.522 38.460 -0.411 0.000 0.987 365 Y HN 0.207 nan 8.280 nan 0.000 0.509 366 T N -0.312 114.206 114.554 -0.059 0.000 2.652 366 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 366 T C 2.036 176.682 174.700 -0.090 0.000 1.039 366 T CA 1.966 64.044 62.100 -0.037 0.000 1.153 366 T CB -0.807 68.166 68.868 0.176 0.000 0.863 366 T HN 0.188 nan 8.240 nan 0.000 0.428 367 V N 1.675 121.552 119.914 -0.062 0.000 2.255 367 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 367 V C 2.778 178.817 176.094 -0.091 0.000 1.038 367 V CA 2.092 64.358 62.300 -0.058 0.000 1.008 367 V CB -0.869 30.931 31.823 -0.038 0.000 0.645 367 V HN 0.732 nan 8.190 nan 0.000 0.449 368 T N -3.787 110.703 114.554 -0.107 0.000 3.010 368 T HA 0.381 4.730 4.350 -0.000 0.000 0.257 368 T C 1.495 176.126 174.700 -0.115 0.000 1.020 368 T CA 0.956 63.001 62.100 -0.091 0.000 0.938 368 T CB 0.933 69.767 68.868 -0.057 0.000 1.049 368 T HN 0.983 nan 8.240 nan 0.000 0.522 369 G N 1.320 109.995 108.800 -0.207 0.000 2.184 369 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.264 369 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.264 369 G C -0.043 174.867 174.900 0.016 0.000 0.975 369 G CA 0.382 45.345 45.100 -0.229 0.000 0.642 369 G HN 0.693 nan 8.290 nan 0.000 0.536 370 Q N 0.003 119.819 119.800 0.027 0.000 2.318 370 Q HA 0.654 4.994 4.340 -0.000 0.000 0.222 370 Q C 0.026 176.115 176.000 0.149 0.000 1.003 370 Q CA 0.074 55.926 55.803 0.082 0.000 0.936 370 Q CB 1.136 29.892 28.738 0.031 0.000 1.204 370 Q HN 0.249 nan 8.270 nan 0.000 0.524 371 S N -0.177 115.637 115.700 0.190 0.000 2.600 371 S HA 0.237 4.707 4.470 -0.000 0.000 0.300 371 S C -1.277 173.540 174.600 0.361 0.000 1.087 371 S CA -0.766 57.647 58.200 0.356 0.000 0.965 371 S CB 0.768 64.168 63.200 0.333 0.000 1.089 371 S HN 0.618 nan 8.310 nan 0.000 0.496 372 W N 5.608 127.115 121.300 0.345 0.000 2.550 372 W HA -0.062 4.598 4.660 -0.000 0.000 0.361 372 W C -2.520 174.067 176.519 0.114 0.000 1.014 372 W CA -0.389 57.057 57.345 0.169 0.000 1.069 372 W CB -0.009 29.466 29.460 0.025 0.000 1.115 372 W HN 0.350 nan 8.180 nan 0.000 0.586 373 P HA -0.046 nan 4.420 nan 0.000 0.274 373 P C 0.401 177.545 177.300 -0.261 0.000 1.231 373 P CA 0.236 63.239 63.100 -0.162 0.000 0.790 373 P CB 0.985 32.636 31.700 -0.081 0.000 0.951 374 E N 2.291 122.437 120.200 -0.091 0.000 2.130 374 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 374 E C 1.685 178.236 176.600 -0.081 0.000 0.998 374 E CA 2.480 58.847 56.400 -0.054 0.000 0.806 374 E CB -0.893 28.804 29.700 -0.005 0.000 0.738 374 E HN 0.424 nan 8.360 nan 0.000 0.459 375 S N -0.158 115.507 115.700 -0.058 0.000 2.423 375 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 375 S C 2.068 176.582 174.600 -0.143 0.000 1.014 375 S CA 1.085 59.291 58.200 0.011 0.000 0.965 375 S CB -0.485 62.821 63.200 0.176 0.000 0.785 375 S HN 0.362 nan 8.310 nan 0.000 0.495 376 L N 0.415 121.374 121.223 -0.441 0.000 2.313 376 L HA 0.161 4.501 4.340 -0.000 0.000 0.214 376 L C 2.356 178.999 176.870 -0.378 0.000 1.119 376 L CA 0.633 55.013 54.840 -0.768 0.000 0.809 376 L CB -0.412 40.734 42.059 -1.521 0.000 0.933 376 L HN 0.325 nan 8.230 nan 0.000 0.449 377 I N -0.520 119.936 120.570 -0.190 0.000 2.252 377 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 377 I C 2.662 178.776 176.117 -0.005 0.000 1.102 377 I CA 1.176 62.516 61.300 0.067 0.000 1.385 377 I CB -0.282 37.784 38.000 0.111 0.000 1.064 377 I HN 0.202 nan 8.210 nan 0.000 0.414 378 R N 0.760 121.234 120.500 -0.043 0.000 2.081 378 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 378 R C 2.361 178.625 176.300 -0.061 0.000 1.131 378 R CA 1.372 57.453 56.100 -0.031 0.000 0.960 378 R CB -0.352 29.942 30.300 -0.011 0.000 0.856 378 R HN 0.315 nan 8.270 nan 0.000 0.436 379 K N 0.379 120.704 120.400 -0.124 0.000 2.025 379 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 379 K C 1.929 178.408 176.600 -0.202 0.000 1.049 379 K CA 1.979 58.147 56.287 -0.198 0.000 0.933 379 K CB 0.062 32.357 32.500 -0.342 0.000 0.714 379 K HN 0.301 nan 8.250 nan 0.000 0.438 380 T N -4.531 109.909 114.554 -0.189 0.000 3.023 380 T HA 0.219 4.569 4.350 -0.000 0.000 0.249 380 T C 1.402 175.890 174.700 -0.354 0.000 1.050 380 T CA 0.662 62.623 62.100 -0.231 0.000 1.088 380 T CB 0.547 69.273 68.868 -0.237 0.000 0.946 380 T HN 0.386 nan 8.240 nan 0.000 0.480 381 G N 0.846 109.556 108.800 -0.150 0.000 2.179 381 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 381 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 381 G C -0.229 174.711 174.900 0.067 0.000 0.977 381 G CA 0.241 45.302 45.100 -0.065 0.000 0.641 381 G HN 0.602 nan 8.290 nan 0.000 0.533 382 Y N 1.977 122.352 120.300 0.124 0.000 2.304 382 Y HA 0.588 5.138 4.550 -0.000 0.000 0.328 382 Y C 1.211 177.172 175.900 0.101 0.000 1.123 382 Y CA -0.721 57.404 58.100 0.040 0.000 1.218 382 Y CB 1.065 39.474 38.460 -0.086 0.000 1.207 382 Y HN 0.334 nan 8.280 nan 0.000 0.495 383 T N -0.972 113.652 114.554 0.118 0.000 2.938 383 T HA 0.329 4.679 4.350 -0.000 0.000 0.285 383 T C 0.851 175.417 174.700 -0.224 0.000 1.028 383 T CA -0.835 61.290 62.100 0.042 0.000 1.005 383 T CB 1.090 69.988 68.868 0.051 0.000 1.157 383 T HN 0.318 nan 8.240 nan 0.000 0.550 384 L N 0.447 121.541 121.223 -0.215 0.000 2.129 384 L HA -0.002 4.337 4.340 -0.000 0.000 0.212 384 L C 2.652 179.372 176.870 -0.249 0.000 1.087 384 L CA 1.739 56.382 54.840 -0.328 0.000 0.757 384 L CB -1.498 40.398 42.059 -0.271 0.000 0.896 384 L HN 0.922 nan 8.230 nan 0.000 0.434 385 E N -0.840 119.269 120.200 -0.152 0.000 2.051 385 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 385 E C 2.333 178.855 176.600 -0.130 0.000 0.991 385 E CA 1.610 57.941 56.400 -0.114 0.000 0.799 385 E CB -0.035 29.627 29.700 -0.063 0.000 0.748 385 E HN 0.587 nan 8.360 nan 0.000 0.449 386 S N -0.267 115.351 115.700 -0.137 0.000 2.406 386 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 386 S C 1.936 176.375 174.600 -0.267 0.000 1.020 386 S CA 0.633 58.742 58.200 -0.152 0.000 0.965 386 S CB -0.301 62.851 63.200 -0.080 0.000 0.798 386 S HN 0.259 nan 8.310 nan 0.000 0.488 387 L N 0.886 121.892 121.223 -0.363 0.000 2.395 387 L HA 0.141 4.481 4.340 -0.000 0.000 0.218 387 L C 2.711 179.385 176.870 -0.328 0.000 1.130 387 L CA 0.647 55.222 54.840 -0.441 0.000 0.826 387 L CB -0.395 41.307 42.059 -0.596 0.000 0.941 387 L HN 0.329 nan 8.230 nan 0.000 0.451 388 K N 0.871 121.122 120.400 -0.247 0.000 2.044 388 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 388 K C -0.445 176.071 176.600 -0.140 0.000 1.049 388 K CA 1.723 57.901 56.287 -0.182 0.000 0.927 388 K CB -0.737 31.682 32.500 -0.136 0.000 0.713 388 K HN 0.197 nan 8.250 nan 0.000 0.443 389 P HA -0.151 nan 4.420 nan 0.000 0.215 389 P C 1.581 178.808 177.300 -0.121 0.000 1.157 389 P CA 1.002 64.077 63.100 -0.042 0.000 0.868 389 P CB -0.095 31.640 31.700 0.058 0.000 0.788 390 C N -0.923 118.132 119.300 -0.408 0.000 2.413 390 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 390 C C 2.500 177.310 174.990 -0.300 0.000 1.228 390 C CA 0.656 59.201 59.018 -0.787 0.000 1.731 390 C CB -1.936 25.192 27.740 -1.020 0.000 2.042 390 C HN 0.084 nan 8.230 nan 0.000 0.468 391 L N 0.975 122.070 121.223 -0.214 0.000 2.021 391 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 391 L C 2.526 179.410 176.870 0.023 0.000 1.074 391 L CA 2.214 57.008 54.840 -0.077 0.000 0.760 391 L CB -1.108 40.883 42.059 -0.114 0.000 0.889 391 L HN 0.352 nan 8.230 nan 0.000 0.433 392 M N -1.305 118.296 119.600 0.002 0.000 2.149 392 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 392 M C 1.913 178.270 176.300 0.094 0.000 1.064 392 M CA 1.463 56.803 55.300 0.068 0.000 1.102 392 M CB -1.289 31.328 32.600 0.029 0.000 1.369 392 M HN 0.246 nan 8.290 nan 0.000 0.408 393 D N 0.377 120.809 120.400 0.053 0.000 2.084 393 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 393 D C 2.089 178.515 176.300 0.211 0.000 0.985 393 D CA 0.917 54.959 54.000 0.070 0.000 0.826 393 D CB -0.284 40.491 40.800 -0.042 0.000 0.978 393 D HN 0.159 nan 8.370 nan 0.000 0.456 394 L N 0.641 122.011 121.223 0.245 0.000 2.083 394 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 394 L C 2.220 179.241 176.870 0.252 0.000 1.083 394 L CA 1.688 56.674 54.840 0.243 0.000 0.752 394 L CB -0.742 41.387 42.059 0.117 0.000 0.899 394 L HN 0.112 nan 8.230 nan 0.000 0.433 395 H N -1.224 117.933 119.070 0.144 0.000 2.321 395 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 395 H C 2.140 177.562 175.328 0.158 0.000 1.087 395 H CA 1.799 57.951 56.048 0.174 0.000 1.319 395 H CB 0.126 29.956 29.762 0.114 0.000 1.379 395 H HN 0.307 nan 8.280 nan 0.000 0.501 396 Q N -0.338 119.480 119.800 0.031 0.000 2.084 396 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 396 Q C 2.347 178.380 176.000 0.055 0.000 0.978 396 Q CA 1.850 57.635 55.803 -0.029 0.000 0.844 396 Q CB -0.611 28.136 28.738 0.015 0.000 0.898 396 Q HN 0.530 nan 8.270 nan 0.000 0.426 397 T N 0.828 115.470 114.554 0.148 0.000 2.746 397 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 397 T C 1.555 176.356 174.700 0.168 0.000 1.039 397 T CA 1.246 63.447 62.100 0.169 0.000 1.142 397 T CB -0.399 68.589 68.868 0.199 0.000 0.866 397 T HN 0.251 nan 8.240 nan 0.000 0.444 398 Y N 1.817 122.126 120.300 0.016 0.000 2.145 398 Y HA -0.020 4.530 4.550 -0.000 0.000 0.286 398 Y C 2.022 177.949 175.900 0.045 0.000 1.145 398 Y CA 0.693 58.815 58.100 0.037 0.000 1.148 398 Y CB -0.897 37.620 38.460 0.095 0.000 0.981 398 Y HN 0.161 nan 8.280 nan 0.000 0.507 399 L N -0.135 121.078 121.223 -0.016 0.000 2.093 399 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 399 L C 2.120 178.976 176.870 -0.022 0.000 1.085 399 L CA 1.638 56.403 54.840 -0.124 0.000 0.755 399 L CB -0.385 41.542 42.059 -0.220 0.000 0.904 399 L HN 0.009 nan 8.230 nan 0.000 0.435 400 K N -0.359 120.060 120.400 0.031 0.000 2.404 400 K HA 0.157 4.477 4.320 -0.000 0.000 0.194 400 K C 1.940 178.611 176.600 0.119 0.000 1.023 400 K CA 0.396 56.719 56.287 0.059 0.000 1.094 400 K CB 0.227 32.762 32.500 0.059 0.000 0.841 400 K HN 0.205 nan 8.250 nan 0.000 0.523 401 A N 2.451 125.361 122.820 0.150 0.000 1.902 401 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 401 A C -0.659 177.034 177.584 0.181 0.000 1.181 401 A CA 1.098 53.249 52.037 0.189 0.000 0.623 401 A CB -1.191 17.954 19.000 0.241 0.000 0.818 401 A HN 0.132 nan 8.150 nan 0.000 0.443 402 P HA -0.082 nan 4.420 nan 0.000 0.228 402 P C 0.859 178.223 177.300 0.106 0.000 1.151 402 P CA 1.118 64.290 63.100 0.120 0.000 0.770 402 P CB 0.073 31.825 31.700 0.086 0.000 0.786 403 Q N -2.940 116.926 119.800 0.109 0.000 2.317 403 Q HA 0.057 4.397 4.340 -0.000 0.000 0.220 403 Q C 0.638 176.698 176.000 0.099 0.000 0.873 403 Q CA 0.044 55.897 55.803 0.082 0.000 0.936 403 Q CB -0.477 28.290 28.738 0.048 0.000 1.105 403 Q HN 0.347 nan 8.270 nan 0.000 0.520 404 H N -0.130 118.970 119.070 0.050 0.000 2.928 404 H HA 0.078 4.634 4.556 -0.000 0.000 0.338 404 H C 0.944 176.300 175.328 0.047 0.000 1.047 404 H CA 0.722 56.799 56.048 0.048 0.000 1.435 404 H CB 1.201 30.994 29.762 0.053 0.000 1.428 404 H HN 0.262 nan 8.280 nan 0.000 0.590 405 A N 4.887 127.772 122.820 0.108 0.000 1.986 405 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 405 A C 1.047 178.768 177.584 0.229 0.000 1.171 405 A CA 1.225 53.345 52.037 0.138 0.000 0.640 405 A CB -0.063 18.968 19.000 0.052 0.000 0.811 405 A HN 0.704 nan 8.150 nan 0.000 0.451 406 Q N -0.838 119.213 119.800 0.420 0.000 2.257 406 Q HA 0.483 4.823 4.340 -0.000 0.000 0.255 406 Q C 0.242 176.303 176.000 0.102 0.000 0.920 406 Q CA -0.025 55.896 55.803 0.197 0.000 0.927 406 Q CB 1.422 30.230 28.738 0.116 0.000 1.229 406 Q HN 0.344 nan 8.270 nan 0.000 0.433 407 Q N 0.311 120.165 119.800 0.090 0.000 2.113 407 Q HA 0.181 4.521 4.340 -0.000 0.000 0.225 407 Q C 0.767 176.823 176.000 0.093 0.000 0.786 407 Q CA 0.129 55.988 55.803 0.094 0.000 0.989 407 Q CB 0.904 29.702 28.738 0.100 0.000 1.174 407 Q HN 0.580 nan 8.270 nan 0.000 0.470 408 S N 1.156 116.904 115.700 0.079 0.000 2.383 408 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 408 S C 1.955 176.620 174.600 0.107 0.000 1.030 408 S CA 1.071 59.318 58.200 0.079 0.000 1.002 408 S CB -0.113 63.125 63.200 0.063 0.000 0.829 408 S HN 0.334 nan 8.310 nan 0.000 0.467 409 I N 1.207 121.852 120.570 0.125 0.000 2.179 409 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 409 I C 2.744 179.104 176.117 0.405 0.000 1.088 409 I CA 1.212 62.659 61.300 0.245 0.000 1.357 409 I CB -0.363 37.711 38.000 0.124 0.000 1.051 409 I HN 0.170 nan 8.210 nan 0.000 0.409 410 R N 0.726 121.435 120.500 0.348 0.000 2.096 410 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 410 R C 2.301 178.690 176.300 0.149 0.000 1.139 410 R CA 1.582 57.853 56.100 0.285 0.000 0.952 410 R CB -0.342 30.095 30.300 0.229 0.000 0.854 410 R HN 0.426 nan 8.270 nan 0.000 0.436 411 E N 0.775 121.049 120.200 0.125 0.000 2.051 411 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 411 E C 1.864 178.506 176.600 0.070 0.000 0.991 411 E CA 1.065 57.512 56.400 0.079 0.000 0.799 411 E CB -0.237 29.501 29.700 0.064 0.000 0.748 411 E HN 0.341 nan 8.360 nan 0.000 0.449 412 K N 0.508 120.957 120.400 0.081 0.000 2.032 412 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 412 K C 1.709 178.273 176.600 -0.060 0.000 1.048 412 K CA 1.291 57.581 56.287 0.006 0.000 0.927 412 K CB -0.264 32.217 32.500 -0.033 0.000 0.712 412 K HN 0.069 nan 8.250 nan 0.000 0.441 413 Y N 1.063 121.331 120.300 -0.054 0.000 2.553 413 Y HA 0.037 4.587 4.550 -0.000 0.000 0.303 413 Y C 1.466 177.326 175.900 -0.066 0.000 1.194 413 Y CA 0.581 58.620 58.100 -0.103 0.000 1.305 413 Y CB 0.233 38.511 38.460 -0.304 0.000 1.045 413 Y HN 0.078 nan 8.280 nan 0.000 0.514 414 K N -0.203 120.230 120.400 0.054 0.000 2.305 414 K HA -0.065 4.254 4.320 -0.000 0.000 0.199 414 K C 0.745 177.364 176.600 0.032 0.000 1.047 414 K CA 0.051 56.355 56.287 0.029 0.000 0.976 414 K CB 0.035 32.547 32.500 0.020 0.000 0.765 414 K HN 0.158 nan 8.250 nan 0.000 0.474 415 N N 1.187 119.915 118.700 0.048 0.000 2.454 415 N HA -0.075 4.665 4.740 -0.000 0.000 0.254 415 N C 0.948 176.428 175.510 -0.049 0.000 1.228 415 N CA 0.249 53.301 53.050 0.004 0.000 0.900 415 N CB 1.148 39.644 38.487 0.014 0.000 1.089 415 N HN 0.097 nan 8.380 nan 0.000 0.449 416 S N 3.257 118.895 115.700 -0.103 0.000 2.419 416 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 416 S C 1.722 176.116 174.600 -0.343 0.000 1.019 416 S CA 1.191 59.292 58.200 -0.165 0.000 0.982 416 S CB -0.116 63.008 63.200 -0.128 0.000 0.789 416 S HN 0.746 nan 8.310 nan 0.000 0.490 417 K N 0.666 120.832 120.400 -0.389 0.000 2.113 417 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 417 K C 0.397 176.512 176.600 -0.808 0.000 1.047 417 K CA 1.526 57.437 56.287 -0.627 0.000 0.928 417 K CB -0.261 31.796 32.500 -0.739 0.000 0.716 417 K HN 0.627 nan 8.250 nan 0.000 0.446 418 Y N -0.020 120.131 120.300 -0.249 0.000 2.756 418 Y HA 0.210 4.760 4.550 -0.000 0.000 0.300 418 Y C -0.605 175.329 175.900 0.057 0.000 1.113 418 Y CA -0.402 57.656 58.100 -0.071 0.000 1.291 418 Y CB -0.420 37.969 38.460 -0.118 0.000 1.175 418 Y HN 0.201 nan 8.280 nan 0.000 0.534 419 H N -1.411 117.703 119.070 0.073 0.000 2.822 419 H HA -0.195 4.361 4.556 -0.000 0.000 0.295 419 H C 1.731 177.091 175.328 0.053 0.000 1.151 419 H CA 0.710 56.788 56.048 0.050 0.000 1.151 419 H CB -1.530 28.262 29.762 0.049 0.000 1.343 419 H HN 0.647 nan 8.280 nan 0.000 0.382 420 G N -0.350 108.515 108.800 0.107 0.000 2.296 420 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.282 420 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.282 420 G C 1.259 176.187 174.900 0.046 0.000 1.014 420 G CA 1.167 46.307 45.100 0.066 0.000 0.812 420 G HN 1.172 nan 8.290 nan 0.000 0.508 421 V N -1.630 118.329 119.914 0.075 0.000 2.720 421 V HA -0.054 4.066 4.120 -0.000 0.000 0.256 421 V C 2.602 178.581 176.094 -0.192 0.000 1.082 421 V CA 2.484 64.786 62.300 0.002 0.000 1.101 421 V CB -0.507 31.360 31.823 0.074 0.000 0.693 421 V HN 1.197 nan 8.190 nan 0.000 0.479 422 S N 0.098 115.578 115.700 -0.368 0.000 2.561 422 S HA 0.152 4.622 4.470 -0.000 0.000 0.225 422 S C 1.646 176.156 174.600 -0.150 0.000 0.977 422 S CA 0.978 58.838 58.200 -0.565 0.000 0.926 422 S CB -0.588 62.190 63.200 -0.704 0.000 0.769 422 S HN 0.635 nan 8.310 nan 0.000 0.533 423 L N 0.394 121.578 121.223 -0.065 0.000 2.446 423 L HA 0.320 4.660 4.340 -0.000 0.000 0.219 423 L C 0.690 177.573 176.870 0.021 0.000 1.116 423 L CA 0.022 54.859 54.840 -0.005 0.000 0.844 423 L CB -0.441 41.620 42.059 0.003 0.000 0.970 423 L HN 0.274 nan 8.230 nan 0.000 0.457 424 L N 0.823 122.068 121.223 0.036 0.000 2.483 424 L HA -0.018 4.322 4.340 -0.000 0.000 0.276 424 L C 0.149 177.068 176.870 0.082 0.000 1.213 424 L CA 0.205 55.086 54.840 0.068 0.000 0.843 424 L CB 0.096 42.215 42.059 0.101 0.000 1.107 424 L HN 0.202 nan 8.230 nan 0.000 0.487 425 N N 3.472 122.194 118.700 0.037 0.000 2.444 425 N HA 0.247 4.986 4.740 -0.000 0.000 0.271 425 N C -2.334 173.131 175.510 -0.076 0.000 1.069 425 N CA -1.237 51.800 53.050 -0.021 0.000 0.965 425 N CB 0.616 39.089 38.487 -0.024 0.000 1.092 425 N HN 0.418 nan 8.380 nan 0.000 0.476 426 P HA 0.123 nan 4.420 nan 0.000 0.269 426 P C -2.581 174.635 177.300 -0.139 0.000 1.215 426 P CA -0.963 61.806 63.100 -0.551 0.000 0.780 426 P CB -0.060 30.963 31.700 -1.129 0.000 0.898 427 P HA 0.103 nan 4.420 nan 0.000 0.274 427 P C 0.693 178.114 177.300 0.201 0.000 1.231 427 P CA -0.128 63.038 63.100 0.109 0.000 0.790 427 P CB 0.836 32.648 31.700 0.185 0.000 0.951 428 E N 0.643 120.925 120.200 0.138 0.000 2.107 428 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 428 E C 0.438 177.189 176.600 0.252 0.000 0.982 428 E CA 0.650 57.136 56.400 0.143 0.000 0.809 428 E CB -0.400 29.342 29.700 0.070 0.000 0.756 428 E HN 0.575 nan 8.360 nan 0.000 0.459 429 T N -2.672 112.005 114.554 0.206 0.000 2.901 429 T HA 0.479 4.829 4.350 -0.000 0.000 0.293 429 T C 0.539 175.252 174.700 0.022 0.000 1.084 429 T CA -0.932 61.261 62.100 0.154 0.000 1.008 429 T CB 1.593 70.521 68.868 0.100 0.000 1.170 429 T HN 0.042 nan 8.240 nan 0.000 0.509 430 L N 0.126 121.262 121.223 -0.146 0.000 2.425 430 L HA 0.298 4.637 4.340 -0.000 0.000 0.215 430 L C 0.188 176.904 176.870 -0.257 0.000 1.065 430 L CA -0.121 54.529 54.840 -0.316 0.000 0.842 430 L CB -0.576 41.259 42.059 -0.375 0.000 1.033 430 L HN 0.886 nan 8.230 nan 0.000 0.474 431 N N 1.110 119.747 118.700 -0.106 0.000 2.641 431 N HA -0.172 4.568 4.740 -0.000 0.000 0.267 431 N C -0.724 174.729 175.510 -0.094 0.000 1.087 431 N CA 0.070 53.083 53.050 -0.062 0.000 0.731 431 N CB -1.342 37.142 38.487 -0.004 0.000 0.886 431 N HN 0.221 nan 8.380 nan 0.000 0.547 432 L N 0.000 121.165 121.223 -0.097 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.776 54.840 -0.106 0.000 0.813 432 L CB 0.000 41.976 42.059 -0.139 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502