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 3f5x_1_B DATA FIRST_RESID 177 DATA SEQUENCE DYHEDIHTYL REMEVKCKPK VGYMKKQPDI TNSMRAILVD WLVEVGEEYK DATA SEQUENCE LQNETLHLAV NYIDRFLSSM SVLRGKLQLV GTAAMLLASK FEEIYPPEVA DATA SEQUENCE EFVYITDDTY TKKQVLRMEH LVLKVLTFDL AAPTVNQFLT QYFLHQQPAN DATA SEQUENCE CKVESLAMFL GELSLIDADP YLKYLPSVIA GAAFHLALYT VTGQSWPESL DATA SEQUENCE IRKTGYTLES LKPCLMDLHQ TYLKAPQHAQ QSIREKYKNS KYHGVSLLNP DATA SEQUENCE PETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 177 D HA 0.000 nan 4.640 nan 0.000 0.175 177 D C 0.000 176.350 176.300 0.083 0.000 2.045 177 D CA 0.000 54.020 54.000 0.034 0.000 0.868 177 D CB 0.000 40.857 40.800 0.095 0.000 0.688 178 Y N -0.677 119.664 120.300 0.069 0.000 2.445 178 Y HA 0.492 5.042 4.550 0.001 0.000 0.247 178 Y C 1.749 177.640 175.900 -0.015 0.000 1.129 178 Y CA 0.214 58.322 58.100 0.014 0.000 1.251 178 Y CB -0.349 38.092 38.460 -0.032 0.000 1.176 178 Y HN 0.015 nan 8.280 nan 0.000 0.522 179 H N 1.125 120.054 119.070 -0.236 0.000 2.547 179 H HA -0.012 4.544 4.556 0.001 0.000 0.272 179 H C 1.384 176.738 175.328 0.043 0.000 0.989 179 H CA 1.323 57.316 56.048 -0.091 0.000 1.214 179 H CB 0.426 30.071 29.762 -0.196 0.000 1.389 179 H HN 0.643 nan 8.280 nan 0.000 0.577 180 E N 0.784 121.063 120.200 0.131 0.000 2.051 180 E HA -0.122 4.229 4.350 0.001 0.000 0.189 180 E C 1.173 177.873 176.600 0.166 0.000 0.979 180 E CA 0.682 57.170 56.400 0.146 0.000 0.803 180 E CB 0.362 30.123 29.700 0.102 0.000 0.761 180 E HN 0.320 nan 8.360 nan 0.000 0.451 181 D N 0.697 121.176 120.400 0.131 0.000 2.144 181 D HA -0.149 4.491 4.640 0.001 0.000 0.199 181 D C 1.968 178.350 176.300 0.137 0.000 0.984 181 D CA 0.861 54.933 54.000 0.120 0.000 0.834 181 D CB -0.118 40.737 40.800 0.092 0.000 0.955 181 D HN 0.290 nan 8.370 nan 0.000 0.465 182 I N 0.143 120.788 120.570 0.124 0.000 2.353 182 I HA -0.212 3.958 4.170 0.001 0.000 0.248 182 I C 2.420 178.608 176.117 0.118 0.000 1.119 182 I CA 0.803 62.167 61.300 0.107 0.000 1.417 182 I CB -0.182 37.822 38.000 0.007 0.000 1.078 182 I HN 0.174 nan 8.210 nan 0.000 0.421 183 H N 0.789 119.888 119.070 0.048 0.000 2.321 183 H HA -0.162 4.394 4.556 0.001 0.000 0.300 183 H C 2.097 177.495 175.328 0.117 0.000 1.087 183 H CA 2.122 58.201 56.048 0.052 0.000 1.319 183 H CB 0.116 29.940 29.762 0.104 0.000 1.379 183 H HN 0.175 nan 8.280 nan 0.000 0.501 184 T N 0.570 115.173 114.554 0.082 0.000 2.684 184 T HA -0.227 4.123 4.350 0.001 0.000 0.267 184 T C 1.741 176.475 174.700 0.057 0.000 1.036 184 T CA 1.713 63.839 62.100 0.043 0.000 1.148 184 T CB -0.781 68.156 68.868 0.116 0.000 0.863 184 T HN 0.421 nan 8.240 nan 0.000 0.436 185 Y N 1.462 121.754 120.300 -0.014 0.000 2.224 185 Y HA -0.034 4.516 4.550 0.001 0.000 0.289 185 Y C 1.999 177.889 175.900 -0.015 0.000 1.146 185 Y CA 0.924 59.019 58.100 -0.009 0.000 1.182 185 Y CB -0.505 37.951 38.460 -0.007 0.000 0.983 185 Y HN 0.158 nan 8.280 nan 0.000 0.524 186 L N -0.579 120.582 121.223 -0.103 0.000 2.093 186 L HA -0.201 4.140 4.340 0.001 0.000 0.208 186 L C 2.597 179.497 176.870 0.050 0.000 1.085 186 L CA 0.944 55.682 54.840 -0.171 0.000 0.755 186 L CB -0.433 41.379 42.059 -0.412 0.000 0.904 186 L HN 0.077 nan 8.230 nan 0.000 0.435 187 R N 0.384 120.919 120.500 0.059 0.000 2.096 187 R HA -0.151 4.190 4.340 0.001 0.000 0.235 187 R C 2.030 178.327 176.300 -0.005 0.000 1.127 187 R CA 1.238 57.379 56.100 0.069 0.000 0.968 187 R CB -0.427 29.832 30.300 -0.068 0.000 0.861 187 R HN 0.520 nan 8.270 nan 0.000 0.440 188 E N -0.155 120.003 120.200 -0.070 0.000 2.072 188 E HA -0.088 4.263 4.350 0.001 0.000 0.191 188 E C 1.892 178.413 176.600 -0.132 0.000 0.985 188 E CA 0.941 57.288 56.400 -0.088 0.000 0.801 188 E CB -0.002 29.645 29.700 -0.087 0.000 0.750 188 E HN 0.099 nan 8.360 nan 0.000 0.452 189 M N 0.701 120.155 119.600 -0.244 0.000 2.419 189 M HA -0.073 4.407 4.480 0.001 0.000 0.264 189 M C 2.012 178.267 176.300 -0.074 0.000 1.082 189 M CA 1.163 56.331 55.300 -0.221 0.000 1.119 189 M CB -0.630 31.738 32.600 -0.387 0.000 1.398 189 M HN 0.167 nan 8.290 nan 0.000 0.453 190 E N -0.034 120.165 120.200 -0.002 0.000 2.208 190 E HA -0.062 4.288 4.350 0.001 0.000 0.193 190 E C 1.707 178.322 176.600 0.024 0.000 0.988 190 E CA 0.935 57.367 56.400 0.054 0.000 0.828 190 E CB -0.447 29.333 29.700 0.134 0.000 0.763 190 E HN 0.227 nan 8.360 nan 0.000 0.478 191 V N 1.243 121.160 119.914 0.006 0.000 2.667 191 V HA -0.156 3.965 4.120 0.001 0.000 0.252 191 V C 2.026 178.119 176.094 -0.001 0.000 1.065 191 V CA 1.809 64.111 62.300 0.004 0.000 1.083 191 V CB -0.349 31.476 31.823 0.002 0.000 0.692 191 V HN 0.244 nan 8.190 nan 0.000 0.468 192 K N -1.304 119.089 120.400 -0.011 0.000 2.262 192 K HA 0.022 4.342 4.320 0.001 0.000 0.200 192 K C 1.822 178.419 176.600 -0.006 0.000 1.049 192 K CA 0.914 57.194 56.287 -0.012 0.000 0.979 192 K CB -0.108 32.377 32.500 -0.023 0.000 0.773 192 K HN 0.360 nan 8.250 nan 0.000 0.474 193 C N 2.020 121.321 119.300 0.001 0.000 2.576 193 C HA 0.126 4.587 4.460 0.001 0.000 0.267 193 C C 0.407 175.412 174.990 0.025 0.000 1.364 193 C CA -0.417 58.609 59.018 0.013 0.000 1.723 193 C CB -1.005 26.750 27.740 0.025 0.000 1.778 193 C HN 0.278 nan 8.230 nan 0.000 0.572 194 K N 2.620 123.033 120.400 0.022 0.000 2.491 194 K HA 0.052 4.373 4.320 0.001 0.000 0.279 194 K C -1.935 174.681 176.600 0.027 0.000 1.026 194 K CA -0.123 56.180 56.287 0.028 0.000 1.070 194 K CB 0.226 32.737 32.500 0.019 0.000 0.887 194 K HN 0.333 nan 8.250 nan 0.000 0.481 195 P HA 0.134 nan 4.420 nan 0.000 0.277 195 P C -0.992 176.352 177.300 0.073 0.000 1.271 195 P CA -0.570 62.555 63.100 0.043 0.000 0.795 195 P CB 0.626 32.364 31.700 0.064 0.000 1.101 196 K N -0.033 120.422 120.400 0.092 0.000 2.383 196 K HA 0.105 4.425 4.320 0.001 0.000 0.286 196 K C 1.313 178.017 176.600 0.173 0.000 1.051 196 K CA -0.095 56.260 56.287 0.112 0.000 0.974 196 K CB -0.017 32.549 32.500 0.109 0.000 0.968 196 K HN 0.075 nan 8.250 nan 0.000 0.475 197 V N 2.323 122.279 119.914 0.069 0.000 2.332 197 V HA -0.194 3.926 4.120 0.001 0.000 0.248 197 V C 1.632 177.704 176.094 -0.036 0.000 1.055 197 V CA 2.284 64.592 62.300 0.014 0.000 1.038 197 V CB -0.441 31.355 31.823 -0.045 0.000 0.651 197 V HN 1.000 nan 8.190 nan 0.000 0.450 198 G N -1.198 107.589 108.800 -0.022 0.000 3.448 198 G HA2 0.013 3.973 3.960 0.001 0.000 0.261 198 G HA3 0.013 3.973 3.960 0.001 0.000 0.261 198 G C 0.971 175.843 174.900 -0.047 0.000 1.173 198 G CA 0.256 45.317 45.100 -0.066 0.000 0.835 198 G HN 0.688 nan 8.290 nan 0.000 0.534 199 Y N -0.841 119.448 120.300 -0.018 0.000 2.333 199 Y HA -0.039 4.512 4.550 0.001 0.000 0.290 199 Y C 2.198 178.093 175.900 -0.008 0.000 1.144 199 Y CA 1.245 59.337 58.100 -0.014 0.000 1.228 199 Y CB -0.262 38.193 38.460 -0.009 0.000 0.985 199 Y HN 0.202 nan 8.280 nan 0.000 0.542 200 M N 1.107 120.428 119.600 -0.465 0.000 2.254 200 M HA -0.033 4.448 4.480 0.001 0.000 0.265 200 M C 1.790 178.032 176.300 -0.096 0.000 1.066 200 M CA 1.541 56.662 55.300 -0.297 0.000 1.123 200 M CB -0.325 32.015 32.600 -0.434 0.000 1.388 200 M HN 0.226 nan 8.290 nan 0.000 0.425 201 K N -0.290 120.055 120.400 -0.092 0.000 2.057 201 K HA -0.124 4.197 4.320 0.001 0.000 0.207 201 K C 1.435 178.028 176.600 -0.011 0.000 1.049 201 K CA 1.321 57.580 56.287 -0.047 0.000 0.931 201 K CB -0.150 32.320 32.500 -0.049 0.000 0.714 201 K HN 0.309 nan 8.250 nan 0.000 0.440 202 K N 0.837 121.245 120.400 0.012 0.000 2.569 202 K HA -0.031 4.290 4.320 0.001 0.000 0.193 202 K C 0.142 176.767 176.600 0.042 0.000 1.026 202 K CA 0.139 56.442 56.287 0.027 0.000 1.093 202 K CB 0.226 32.748 32.500 0.036 0.000 0.849 202 K HN -0.004 nan 8.250 nan 0.000 0.509 203 Q N 0.724 120.554 119.800 0.051 0.000 2.348 203 Q HA 0.148 4.489 4.340 0.001 0.000 0.265 203 Q C -1.963 174.061 176.000 0.040 0.000 0.998 203 Q CA -2.121 53.722 55.803 0.067 0.000 0.831 203 Q CB 1.442 30.256 28.738 0.126 0.000 1.251 203 Q HN -0.142 nan 8.270 nan 0.000 0.456 204 P HA -0.027 nan 4.420 nan 0.000 0.218 204 P C -0.024 177.288 177.300 0.021 0.000 1.152 204 P CA 0.906 64.018 63.100 0.020 0.000 0.826 204 P CB 0.592 32.302 31.700 0.016 0.000 0.790 205 D N -0.398 120.020 120.400 0.030 0.000 2.392 205 D HA 0.099 4.739 4.640 0.001 0.000 0.206 205 D C 0.799 177.119 176.300 0.032 0.000 1.046 205 D CA -0.059 53.958 54.000 0.028 0.000 0.865 205 D CB 0.119 40.937 40.800 0.030 0.000 0.969 205 D HN 0.219 nan 8.370 nan 0.000 0.509 206 I N -1.501 119.095 120.570 0.044 0.000 2.797 206 I HA 0.665 4.836 4.170 0.001 0.000 0.307 206 I C -0.120 176.021 176.117 0.040 0.000 1.033 206 I CA -0.636 60.694 61.300 0.051 0.000 1.071 206 I CB 2.198 40.245 38.000 0.078 0.000 1.255 206 I HN -0.169 nan 8.210 nan 0.000 0.445 207 T N -0.351 114.222 114.554 0.032 0.000 2.864 207 T HA 0.443 4.794 4.350 0.001 0.000 0.289 207 T C 0.360 175.067 174.700 0.011 0.000 1.082 207 T CA -0.632 61.474 62.100 0.009 0.000 1.009 207 T CB 1.122 69.991 68.868 0.001 0.000 1.234 207 T HN 0.728 nan 8.240 nan 0.000 0.526 208 N N 0.376 119.068 118.700 -0.014 0.000 2.104 208 N HA -0.124 4.617 4.740 0.001 0.000 0.190 208 N C 2.009 177.537 175.510 0.030 0.000 1.024 208 N CA 1.455 54.502 53.050 -0.004 0.000 0.853 208 N CB -0.195 38.278 38.487 -0.023 0.000 1.008 208 N HN 0.510 nan 8.380 nan 0.000 0.424 209 S N 0.842 116.555 115.700 0.021 0.000 2.359 209 S HA -0.136 4.335 4.470 0.001 0.000 0.224 209 S C 1.923 176.550 174.600 0.045 0.000 1.035 209 S CA 1.167 59.385 58.200 0.029 0.000 1.018 209 S CB -0.189 63.016 63.200 0.009 0.000 0.876 209 S HN 0.313 nan 8.310 nan 0.000 0.448 210 M N 0.566 120.190 119.600 0.041 0.000 2.213 210 M HA -0.079 4.402 4.480 0.001 0.000 0.263 210 M C 2.406 178.749 176.300 0.072 0.000 1.062 210 M CA 1.168 56.497 55.300 0.048 0.000 1.105 210 M CB -0.350 32.276 32.600 0.042 0.000 1.385 210 M HN 0.205 nan 8.290 nan 0.000 0.417 211 R N 0.786 121.335 120.500 0.083 0.000 2.075 211 R HA -0.086 4.254 4.340 0.001 0.000 0.232 211 R C 2.239 178.606 176.300 0.111 0.000 1.126 211 R CA 1.460 57.624 56.100 0.107 0.000 0.963 211 R CB -0.239 30.130 30.300 0.116 0.000 0.858 211 R HN 0.336 nan 8.270 nan 0.000 0.435 212 A N 1.432 124.316 122.820 0.107 0.000 1.892 212 A HA -0.191 4.130 4.320 0.001 0.000 0.218 212 A C 2.169 179.834 177.584 0.136 0.000 1.188 212 A CA 1.664 53.778 52.037 0.130 0.000 0.631 212 A CB -0.611 18.482 19.000 0.155 0.000 0.822 212 A HN 0.377 nan 8.150 nan 0.000 0.447 213 I N -1.000 119.641 120.570 0.119 0.000 2.226 213 I HA -0.238 3.933 4.170 0.001 0.000 0.245 213 I C 2.458 178.677 176.117 0.169 0.000 1.100 213 I CA 1.336 62.710 61.300 0.124 0.000 1.374 213 I CB -0.297 37.748 38.000 0.075 0.000 1.057 213 I HN 0.424 nan 8.210 nan 0.000 0.413 214 L N 0.436 121.753 121.223 0.156 0.000 2.017 214 L HA -0.160 4.181 4.340 0.001 0.000 0.208 214 L C 2.374 179.414 176.870 0.283 0.000 1.073 214 L CA 1.813 56.785 54.840 0.221 0.000 0.745 214 L CB -0.393 41.765 42.059 0.165 0.000 0.894 214 L HN -0.038 nan 8.230 nan 0.000 0.432 215 V N -0.271 119.754 119.914 0.184 0.000 2.358 215 V HA -0.283 3.838 4.120 0.001 0.000 0.246 215 V C 2.271 178.441 176.094 0.126 0.000 1.047 215 V CA 1.891 64.269 62.300 0.129 0.000 1.035 215 V CB -0.775 31.091 31.823 0.072 0.000 0.658 215 V HN 0.570 nan 8.190 nan 0.000 0.452 216 D N -1.119 119.371 120.400 0.150 0.000 2.123 216 D HA -0.282 4.358 4.640 0.001 0.000 0.196 216 D C 1.883 178.299 176.300 0.193 0.000 0.992 216 D CA 1.616 55.705 54.000 0.148 0.000 0.833 216 D CB -0.204 40.693 40.800 0.162 0.000 0.954 216 D HN 0.568 nan 8.370 nan 0.000 0.455 217 W N 0.596 121.935 121.300 0.065 0.000 2.402 217 W HA 0.003 4.663 4.660 0.000 0.000 0.286 217 W C 1.537 178.105 176.519 0.081 0.000 1.221 217 W CA 0.870 58.259 57.345 0.072 0.000 1.257 217 W CB -0.205 29.298 29.460 0.071 0.000 1.120 217 W HN 0.023 nan 8.180 nan 0.000 0.551 218 L N -0.247 120.984 121.223 0.013 0.000 2.156 218 L HA -0.195 4.146 4.340 0.001 0.000 0.208 218 L C 2.224 179.007 176.870 -0.145 0.000 1.095 218 L CA 0.833 55.568 54.840 -0.175 0.000 0.770 218 L CB -0.967 41.092 42.059 0.001 0.000 0.914 218 L HN -0.157 nan 8.230 nan 0.000 0.439 219 V N -0.123 119.760 119.914 -0.051 0.000 2.295 219 V HA -0.277 3.844 4.120 0.001 0.000 0.246 219 V C 2.336 178.405 176.094 -0.041 0.000 1.049 219 V CA 1.792 64.082 62.300 -0.016 0.000 1.024 219 V CB -0.503 31.342 31.823 0.036 0.000 0.648 219 V HN 0.468 nan 8.190 nan 0.000 0.447 220 E N 0.049 120.205 120.200 -0.074 0.000 2.058 220 E HA -0.191 4.159 4.350 0.001 0.000 0.194 220 E C 2.259 178.780 176.600 -0.131 0.000 0.997 220 E CA 1.658 58.010 56.400 -0.080 0.000 0.801 220 E CB -0.287 29.375 29.700 -0.063 0.000 0.746 220 E HN 0.470 nan 8.360 nan 0.000 0.450 221 V N 0.890 120.627 119.914 -0.296 0.000 2.407 221 V HA -0.192 3.928 4.120 0.001 0.000 0.248 221 V C 2.346 178.424 176.094 -0.026 0.000 1.055 221 V CA 1.918 64.082 62.300 -0.228 0.000 1.049 221 V CB -0.942 30.553 31.823 -0.546 0.000 0.662 221 V HN 0.408 nan 8.190 nan 0.000 0.455 222 G N -0.550 108.218 108.800 -0.054 0.000 2.422 222 G HA2 -0.191 3.770 3.960 0.001 0.000 0.218 222 G HA3 -0.191 3.770 3.960 0.001 0.000 0.218 222 G C 1.506 176.425 174.900 0.031 0.000 1.146 222 G CA 0.538 45.646 45.100 0.013 0.000 0.769 222 G HN 0.467 nan 8.290 nan 0.000 0.547 223 E N 0.450 120.655 120.200 0.008 0.000 2.072 223 E HA -0.078 4.273 4.350 0.001 0.000 0.190 223 E C 2.346 178.927 176.600 -0.032 0.000 0.982 223 E CA 1.071 57.470 56.400 -0.001 0.000 0.803 223 E CB -0.245 29.454 29.700 -0.000 0.000 0.755 223 E HN 0.494 nan 8.360 nan 0.000 0.453 224 E N 0.088 120.262 120.200 -0.045 0.000 2.085 224 E HA -0.179 4.171 4.350 0.001 0.000 0.194 224 E C 0.852 177.258 176.600 -0.324 0.000 0.994 224 E CA 1.227 57.527 56.400 -0.166 0.000 0.801 224 E CB -0.197 29.417 29.700 -0.145 0.000 0.743 224 E HN 0.299 nan 8.360 nan 0.000 0.453 225 Y N -0.407 119.833 120.300 -0.099 0.000 2.555 225 Y HA 0.334 4.884 4.550 0.001 0.000 0.259 225 Y C -0.149 175.696 175.900 -0.091 0.000 1.179 225 Y CA -0.306 57.729 58.100 -0.110 0.000 1.230 225 Y CB 0.437 38.796 38.460 -0.168 0.000 1.146 225 Y HN -0.181 nan 8.280 nan 0.000 0.526 226 K N 0.589 121.002 120.400 0.023 0.000 3.257 226 K HA -0.183 4.137 4.320 0.001 0.000 0.270 226 K C -1.016 175.589 176.600 0.008 0.000 0.984 226 K CA 0.412 56.698 56.287 -0.002 0.000 0.739 226 K CB -1.835 30.645 32.500 -0.032 0.000 1.351 226 K HN 0.375 nan 8.250 nan 0.000 0.463 227 L N 0.846 122.089 121.223 0.034 0.000 2.379 227 L HA 0.273 4.614 4.340 0.001 0.000 0.269 227 L C 1.080 177.978 176.870 0.047 0.000 1.084 227 L CA -1.133 53.727 54.840 0.034 0.000 0.802 227 L CB 0.859 42.949 42.059 0.050 0.000 1.175 227 L HN 0.144 nan 8.230 nan 0.000 0.448 228 Q N 1.186 121.015 119.800 0.047 0.000 2.432 228 Q HA 0.025 4.365 4.340 0.001 0.000 0.264 228 Q C 0.553 176.615 176.000 0.102 0.000 1.035 228 Q CA -0.001 55.844 55.803 0.070 0.000 0.908 228 Q CB 0.368 29.141 28.738 0.058 0.000 1.280 228 Q HN 0.460 nan 8.270 nan 0.000 0.455 229 N N 1.448 120.228 118.700 0.132 0.000 2.166 229 N HA -0.185 4.556 4.740 0.001 0.000 0.186 229 N C 1.417 177.044 175.510 0.196 0.000 1.019 229 N CA 1.071 54.232 53.050 0.185 0.000 0.856 229 N CB 0.021 38.633 38.487 0.209 0.000 0.993 229 N HN 0.561 nan 8.380 nan 0.000 0.426 230 E N 0.646 120.903 120.200 0.095 0.000 2.085 230 E HA -0.123 4.228 4.350 0.001 0.000 0.194 230 E C 1.484 178.147 176.600 0.105 0.000 0.994 230 E CA 1.612 58.051 56.400 0.066 0.000 0.801 230 E CB -0.523 29.207 29.700 0.051 0.000 0.743 230 E HN 0.272 nan 8.360 nan 0.000 0.453 231 T N 1.343 115.955 114.554 0.097 0.000 2.759 231 T HA -0.166 4.184 4.350 0.001 0.000 0.269 231 T C 1.770 176.487 174.700 0.028 0.000 1.042 231 T CA 1.239 63.381 62.100 0.069 0.000 1.140 231 T CB -0.319 68.596 68.868 0.079 0.000 0.864 231 T HN 0.178 nan 8.240 nan 0.000 0.455 232 L N -0.102 121.166 121.223 0.074 0.000 2.017 232 L HA -0.159 4.182 4.340 0.001 0.000 0.208 232 L C 2.526 179.375 176.870 -0.034 0.000 1.073 232 L CA 1.920 56.774 54.840 0.024 0.000 0.745 232 L CB -0.381 41.711 42.059 0.055 0.000 0.894 232 L HN 0.329 nan 8.230 nan 0.000 0.432 233 H N -0.389 118.647 119.070 -0.056 0.000 2.353 233 H HA -0.167 4.389 4.556 0.001 0.000 0.300 233 H C 2.224 177.457 175.328 -0.159 0.000 1.090 233 H CA 1.779 57.785 56.048 -0.071 0.000 1.327 233 H CB -0.203 29.539 29.762 -0.033 0.000 1.383 233 H HN 0.241 nan 8.280 nan 0.000 0.508 234 L N -0.376 120.779 121.223 -0.112 0.000 2.017 234 L HA -0.195 4.146 4.340 0.001 0.000 0.208 234 L C 2.725 179.060 176.870 -0.892 0.000 1.073 234 L CA 1.026 55.581 54.840 -0.476 0.000 0.745 234 L CB -0.596 41.195 42.059 -0.447 0.000 0.894 234 L HN 0.342 nan 8.230 nan 0.000 0.432 235 A N -0.460 122.023 122.820 -0.562 0.000 1.940 235 A HA -0.166 4.155 4.320 0.001 0.000 0.219 235 A C 2.326 179.776 177.584 -0.224 0.000 1.176 235 A CA 1.940 53.734 52.037 -0.405 0.000 0.631 235 A CB -0.809 18.098 19.000 -0.155 0.000 0.814 235 A HN 0.223 nan 8.150 nan 0.000 0.446 236 V N 1.233 121.048 119.914 -0.165 0.000 2.379 236 V HA -0.231 3.889 4.120 0.001 0.000 0.245 236 V C 2.560 178.638 176.094 -0.027 0.000 1.044 236 V CA 1.948 64.208 62.300 -0.066 0.000 1.036 236 V CB -0.935 30.841 31.823 -0.079 0.000 0.664 236 V HN 0.805 nan 8.190 nan 0.000 0.453 237 N N 0.140 118.800 118.700 -0.066 0.000 2.094 237 N HA -0.248 4.493 4.740 0.001 0.000 0.191 237 N C 1.911 177.500 175.510 0.131 0.000 1.023 237 N CA 2.022 55.083 53.050 0.018 0.000 0.857 237 N CB -0.246 38.241 38.487 0.000 0.000 1.013 237 N HN 0.490 nan 8.380 nan 0.000 0.426 238 Y N 1.127 121.409 120.300 -0.030 0.000 2.200 238 Y HA 0.011 4.561 4.550 0.001 0.000 0.290 238 Y C 2.531 178.419 175.900 -0.021 0.000 1.137 238 Y CA 0.175 58.247 58.100 -0.046 0.000 1.163 238 Y CB -0.832 37.576 38.460 -0.087 0.000 0.988 238 Y HN 0.039 nan 8.280 nan 0.000 0.518 239 I N -0.056 120.592 120.570 0.130 0.000 2.252 239 I HA -0.268 3.902 4.170 0.001 0.000 0.245 239 I C 1.958 178.111 176.117 0.059 0.000 1.102 239 I CA 1.507 62.855 61.300 0.080 0.000 1.385 239 I CB -0.302 37.735 38.000 0.062 0.000 1.064 239 I HN 0.060 nan 8.210 nan 0.000 0.414 240 D N 0.620 121.046 120.400 0.043 0.000 2.144 240 D HA -0.128 4.512 4.640 0.001 0.000 0.200 240 D C 2.377 178.554 176.300 -0.206 0.000 0.978 240 D CA 1.136 55.109 54.000 -0.044 0.000 0.833 240 D CB -0.138 40.733 40.800 0.119 0.000 0.961 240 D HN 0.277 nan 8.370 nan 0.000 0.470 241 R N -0.587 119.884 120.500 -0.048 0.000 2.090 241 R HA -0.029 4.312 4.340 0.001 0.000 0.228 241 R C 2.212 178.466 176.300 -0.077 0.000 1.110 241 R CA 0.479 56.543 56.100 -0.059 0.000 0.973 241 R CB -0.348 29.958 30.300 0.011 0.000 0.869 241 R HN 0.149 nan 8.270 nan 0.000 0.440 242 F N 1.284 121.139 119.950 -0.158 0.000 2.102 242 F HA -0.121 4.406 4.527 0.001 0.000 0.298 242 F C 1.719 177.395 175.800 -0.207 0.000 1.105 242 F CA 1.419 59.327 58.000 -0.154 0.000 1.239 242 F CB -0.027 38.906 39.000 -0.112 0.000 0.991 242 F HN -0.103 nan 8.300 nan 0.000 0.474 243 L N -0.644 120.510 121.223 -0.114 0.000 2.465 243 L HA -0.136 4.204 4.340 0.001 0.000 0.224 243 L C 2.192 178.717 176.870 -0.575 0.000 1.145 243 L CA 0.656 55.309 54.840 -0.313 0.000 0.834 243 L CB -0.663 41.194 42.059 -0.336 0.000 0.944 243 L HN 0.085 nan 8.230 nan 0.000 0.451 244 S N -0.645 114.698 115.700 -0.595 0.000 2.453 244 S HA -0.074 4.396 4.470 0.001 0.000 0.231 244 S C 1.740 176.223 174.600 -0.195 0.000 1.005 244 S CA 1.273 59.255 58.200 -0.364 0.000 0.949 244 S CB 0.059 63.117 63.200 -0.237 0.000 0.774 244 S HN 0.618 nan 8.310 nan 0.000 0.510 245 S N -0.769 114.777 115.700 -0.256 0.000 2.787 245 S HA 0.435 4.905 4.470 0.001 0.000 0.255 245 S C 0.049 174.481 174.600 -0.280 0.000 1.051 245 S CA -0.533 57.534 58.200 -0.223 0.000 1.124 245 S CB 0.311 63.384 63.200 -0.212 0.000 1.104 245 S HN 0.092 nan 8.310 nan 0.000 0.623 246 M N 1.943 121.330 119.600 -0.355 0.000 2.327 246 M HA 0.494 4.974 4.480 0.001 0.000 0.298 246 M C -0.885 175.316 176.300 -0.165 0.000 1.065 246 M CA -0.299 54.788 55.300 -0.356 0.000 0.916 246 M CB 1.629 33.763 32.600 -0.776 0.000 1.630 246 M HN -0.040 nan 8.290 nan 0.000 0.442 247 S N 2.036 117.686 115.700 -0.084 0.000 2.528 247 S HA 0.593 5.063 4.470 0.001 0.000 0.277 247 S C -0.121 174.495 174.600 0.026 0.000 1.297 247 S CA -0.502 57.692 58.200 -0.011 0.000 1.052 247 S CB 0.573 63.769 63.200 -0.005 0.000 0.917 247 S HN 0.464 nan 8.310 nan 0.000 0.492 248 V N 4.616 124.568 119.914 0.064 0.000 2.656 248 V HA 0.415 4.535 4.120 0.001 0.000 0.307 248 V C -0.587 175.548 176.094 0.068 0.000 1.051 248 V CA -0.953 61.400 62.300 0.088 0.000 0.893 248 V CB 1.807 33.713 31.823 0.138 0.000 0.999 248 V HN 0.578 nan 8.190 nan 0.000 0.426 249 L N 4.266 125.524 121.223 0.057 0.000 2.395 249 L HA 0.444 4.784 4.340 0.001 0.000 0.269 249 L C 1.887 178.789 176.870 0.053 0.000 1.133 249 L CA 0.108 54.977 54.840 0.048 0.000 0.812 249 L CB 0.867 42.951 42.059 0.041 0.000 1.125 249 L HN 0.800 nan 8.230 nan 0.000 0.452 250 R N 1.590 122.117 120.500 0.045 0.000 2.133 250 R HA -0.158 4.183 4.340 0.001 0.000 0.247 250 R C 1.359 177.688 176.300 0.047 0.000 1.151 250 R CA 1.609 57.734 56.100 0.042 0.000 0.971 250 R CB -0.913 29.404 30.300 0.027 0.000 0.866 250 R HN 0.759 nan 8.270 nan 0.000 0.447 251 G N 0.519 109.352 108.800 0.054 0.000 2.679 251 G HA2 -0.088 3.873 3.960 0.001 0.000 0.212 251 G HA3 -0.088 3.873 3.960 0.001 0.000 0.212 251 G C 1.103 176.101 174.900 0.164 0.000 1.137 251 G CA 0.055 45.204 45.100 0.082 0.000 0.787 251 G HN 0.186 nan 8.290 nan 0.000 0.534 252 K N -0.413 120.050 120.400 0.105 0.000 2.373 252 K HA 0.239 4.559 4.320 0.001 0.000 0.200 252 K C 1.846 178.448 176.600 0.004 0.000 1.054 252 K CA -0.436 55.877 56.287 0.044 0.000 1.065 252 K CB 0.195 32.701 32.500 0.009 0.000 0.886 252 K HN 0.250 nan 8.250 nan 0.000 0.546 253 L N 2.319 123.572 121.223 0.049 0.000 2.043 253 L HA -0.175 4.165 4.340 0.001 0.000 0.212 253 L C 2.343 179.230 176.870 0.027 0.000 1.075 253 L CA 1.971 56.837 54.840 0.043 0.000 0.752 253 L CB -0.385 41.710 42.059 0.060 0.000 0.891 253 L HN 0.235 nan 8.230 nan 0.000 0.432 254 Q N -1.423 118.412 119.800 0.059 0.000 2.172 254 Q HA -0.196 4.144 4.340 0.001 0.000 0.200 254 Q C 2.204 178.246 176.000 0.068 0.000 0.964 254 Q CA 1.374 57.217 55.803 0.068 0.000 0.855 254 Q CB -0.115 28.637 28.738 0.024 0.000 0.918 254 Q HN 0.499 nan 8.270 nan 0.000 0.444 255 L N -0.007 121.102 121.223 -0.190 0.000 2.083 255 L HA -0.141 4.200 4.340 0.001 0.000 0.209 255 L C 2.048 178.746 176.870 -0.286 0.000 1.083 255 L CA 1.280 55.801 54.840 -0.531 0.000 0.752 255 L CB -0.427 41.025 42.059 -1.012 0.000 0.899 255 L HN 0.044 nan 8.230 nan 0.000 0.433 256 V N -0.236 119.535 119.914 -0.238 0.000 2.295 256 V HA -0.202 3.918 4.120 0.001 0.000 0.246 256 V C 2.590 178.573 176.094 -0.186 0.000 1.049 256 V CA 1.809 63.920 62.300 -0.314 0.000 1.024 256 V CB -1.583 30.058 31.823 -0.304 0.000 0.648 256 V HN 0.601 nan 8.190 nan 0.000 0.447 257 G N -0.434 108.347 108.800 -0.031 0.000 2.418 257 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 257 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 257 G C 1.688 176.657 174.900 0.115 0.000 1.158 257 G CA 1.554 46.705 45.100 0.085 0.000 0.771 257 G HN 0.475 nan 8.290 nan 0.000 0.545 258 T N 1.810 116.460 114.554 0.159 0.000 2.652 258 T HA -0.041 4.309 4.350 0.001 0.000 0.267 258 T C 2.824 177.465 174.700 -0.099 0.000 1.039 258 T CA 1.694 63.891 62.100 0.161 0.000 1.153 258 T CB -0.472 68.537 68.868 0.235 0.000 0.863 258 T HN 0.372 nan 8.240 nan 0.000 0.428 259 A N 1.432 124.162 122.820 -0.150 0.000 1.933 259 A HA 0.141 4.462 4.320 0.001 0.000 0.218 259 A C 2.645 180.108 177.584 -0.202 0.000 1.175 259 A CA 1.877 53.780 52.037 -0.224 0.000 0.628 259 A CB -1.101 17.753 19.000 -0.243 0.000 0.814 259 A HN 0.520 nan 8.150 nan 0.000 0.444 260 A N -1.171 121.570 122.820 -0.132 0.000 1.902 260 A HA -0.103 4.217 4.320 0.001 0.000 0.217 260 A C 2.173 179.754 177.584 -0.005 0.000 1.181 260 A CA 2.180 54.216 52.037 -0.002 0.000 0.623 260 A CB -0.455 18.556 19.000 0.017 0.000 0.818 260 A HN 0.509 nan 8.150 nan 0.000 0.443 261 M N -0.899 118.656 119.600 -0.075 0.000 2.132 261 M HA -0.032 4.448 4.480 0.001 0.000 0.263 261 M C 1.853 178.011 176.300 -0.235 0.000 1.065 261 M CA 1.307 56.572 55.300 -0.058 0.000 1.122 261 M CB -0.528 32.126 32.600 0.089 0.000 1.365 261 M HN 0.370 nan 8.290 nan 0.000 0.411 262 L N -0.046 120.760 121.223 -0.694 0.000 1.989 262 L HA -0.187 4.154 4.340 0.001 0.000 0.211 262 L C 2.049 178.747 176.870 -0.287 0.000 1.071 262 L CA 2.018 56.297 54.840 -0.935 0.000 0.749 262 L CB -1.025 40.473 42.059 -0.936 0.000 0.890 262 L HN 0.407 nan 8.230 nan 0.000 0.431 263 L N -0.761 120.376 121.223 -0.143 0.000 2.046 263 L HA -0.171 4.170 4.340 0.001 0.000 0.208 263 L C 2.638 179.624 176.870 0.193 0.000 1.077 263 L CA 1.170 56.019 54.840 0.015 0.000 0.747 263 L CB -0.861 41.181 42.059 -0.028 0.000 0.896 263 L HN 0.404 nan 8.230 nan 0.000 0.432 264 A N -0.737 122.217 122.820 0.225 0.000 1.933 264 A HA -0.177 4.144 4.320 0.001 0.000 0.218 264 A C 2.494 180.197 177.584 0.197 0.000 1.175 264 A CA 1.984 54.145 52.037 0.207 0.000 0.628 264 A CB -0.506 18.471 19.000 -0.039 0.000 0.814 264 A HN 0.381 nan 8.150 nan 0.000 0.444 265 S N -0.074 115.711 115.700 0.141 0.000 2.356 265 S HA -0.145 4.325 4.470 0.001 0.000 0.223 265 S C 1.936 176.626 174.600 0.150 0.000 1.032 265 S CA 1.546 59.840 58.200 0.156 0.000 1.005 265 S CB -0.242 63.098 63.200 0.234 0.000 0.867 265 S HN 0.625 nan 8.310 nan 0.000 0.449 266 K N 0.192 120.680 120.400 0.146 0.000 2.103 266 K HA -0.093 4.227 4.320 0.001 0.000 0.207 266 K C 1.864 178.566 176.600 0.170 0.000 1.048 266 K CA 1.328 57.700 56.287 0.141 0.000 0.930 266 K CB -0.298 32.273 32.500 0.119 0.000 0.716 266 K HN 0.337 nan 8.250 nan 0.000 0.444 267 F N 1.730 121.731 119.950 0.086 0.000 2.163 267 F HA -0.154 4.374 4.527 0.001 0.000 0.297 267 F C 2.274 178.120 175.800 0.078 0.000 1.094 267 F CA 1.538 59.595 58.000 0.095 0.000 1.290 267 F CB 0.194 39.279 39.000 0.142 0.000 1.017 267 F HN -0.064 nan 8.300 nan 0.000 0.483 268 E N -0.134 120.158 120.200 0.153 0.000 2.244 268 E HA 0.047 4.398 4.350 0.001 0.000 0.196 268 E C 0.408 177.016 176.600 0.014 0.000 0.939 268 E CA 0.141 56.579 56.400 0.063 0.000 0.884 268 E CB -0.075 29.736 29.700 0.186 0.000 0.850 268 E HN 0.137 nan 8.360 nan 0.000 0.481 269 E N 0.642 120.865 120.200 0.039 0.000 2.383 269 E HA 0.041 4.391 4.350 0.001 0.000 0.264 269 E C 1.382 177.978 176.600 -0.006 0.000 1.050 269 E CA 0.019 56.419 56.400 0.001 0.000 0.896 269 E CB 0.860 30.558 29.700 -0.002 0.000 0.982 269 E HN 0.224 nan 8.360 nan 0.000 0.424 270 I N 1.154 121.706 120.570 -0.030 0.000 2.163 270 I HA -0.228 3.942 4.170 0.001 0.000 0.240 270 I C 0.685 176.886 176.117 0.140 0.000 1.081 270 I CA 1.248 62.569 61.300 0.035 0.000 1.353 270 I CB -0.065 37.965 38.000 0.050 0.000 1.054 270 I HN 0.457 nan 8.210 nan 0.000 0.407 271 Y N 0.786 121.107 120.300 0.035 0.000 2.329 271 Y HA 0.650 5.200 4.550 0.001 0.000 0.328 271 Y C -2.924 173.014 175.900 0.063 0.000 0.992 271 Y CA -3.404 54.723 58.100 0.044 0.000 1.151 271 Y CB -0.115 38.366 38.460 0.035 0.000 1.150 271 Y HN -0.164 nan 8.280 nan 0.000 0.450 272 P HA 0.347 nan 4.420 nan 0.000 0.276 272 P C -2.722 174.679 177.300 0.167 0.000 1.252 272 P CA -1.636 61.543 63.100 0.131 0.000 0.802 272 P CB 0.693 32.499 31.700 0.177 0.000 1.035 273 P HA 0.060 nan 4.420 nan 0.000 0.268 273 P C 0.165 177.559 177.300 0.158 0.000 1.205 273 P CA 0.104 63.217 63.100 0.022 0.000 0.771 273 P CB 0.177 31.604 31.700 -0.456 0.000 0.858 274 E N 1.259 121.534 120.200 0.125 0.000 2.422 274 E HA -0.005 4.346 4.350 0.001 0.000 0.260 274 E C 0.462 177.191 176.600 0.215 0.000 1.108 274 E CA -0.728 55.764 56.400 0.153 0.000 0.943 274 E CB 0.258 30.023 29.700 0.107 0.000 0.961 274 E HN 0.067 nan 8.360 nan 0.000 0.443 275 V N 1.928 121.973 119.914 0.218 0.000 2.392 275 V HA -0.321 3.800 4.120 0.001 0.000 0.249 275 V C 2.400 178.635 176.094 0.235 0.000 1.059 275 V CA 2.441 64.893 62.300 0.254 0.000 1.051 275 V CB -1.130 30.779 31.823 0.145 0.000 0.658 275 V HN 0.866 nan 8.190 nan 0.000 0.455 276 A N -0.386 122.530 122.820 0.160 0.000 1.978 276 A HA -0.222 4.098 4.320 0.001 0.000 0.220 276 A C 2.198 179.877 177.584 0.158 0.000 1.170 276 A CA 1.726 53.852 52.037 0.148 0.000 0.636 276 A CB -0.369 18.695 19.000 0.106 0.000 0.810 276 A HN 0.553 nan 8.150 nan 0.000 0.448 277 E N -0.579 119.669 120.200 0.081 0.000 2.072 277 E HA -0.146 4.204 4.350 0.001 0.000 0.191 277 E C 1.680 178.231 176.600 -0.082 0.000 0.985 277 E CA 1.018 57.404 56.400 -0.024 0.000 0.801 277 E CB -0.517 29.041 29.700 -0.237 0.000 0.750 277 E HN 0.716 nan 8.360 nan 0.000 0.452 278 F N 0.744 120.688 119.950 -0.010 0.000 2.216 278 F HA -0.150 4.377 4.527 0.001 0.000 0.300 278 F C 2.448 178.334 175.800 0.144 0.000 1.085 278 F CA 0.629 58.641 58.000 0.021 0.000 1.326 278 F CB -0.552 38.450 39.000 0.003 0.000 1.027 278 F HN -0.145 nan 8.300 nan 0.000 0.497 279 V N -1.176 118.928 119.914 0.318 0.000 2.427 279 V HA -0.318 3.803 4.120 0.001 0.000 0.248 279 V C 2.025 178.268 176.094 0.249 0.000 1.051 279 V CA 1.633 64.092 62.300 0.265 0.000 1.048 279 V CB -1.031 30.921 31.823 0.214 0.000 0.666 279 V HN 0.311 nan 8.190 nan 0.000 0.456 280 Y N 1.706 122.091 120.300 0.142 0.000 2.081 280 Y HA -0.285 4.266 4.550 0.001 0.000 0.280 280 Y C 2.367 178.373 175.900 0.177 0.000 1.163 280 Y CA 2.409 60.591 58.100 0.137 0.000 1.135 280 Y CB -0.358 38.183 38.460 0.134 0.000 0.970 280 Y HN 0.381 nan 8.280 nan 0.000 0.498 281 I N -1.885 118.863 120.570 0.296 0.000 2.700 281 I HA -0.147 4.024 4.170 0.001 0.000 0.261 281 I C 1.885 178.236 176.117 0.391 0.000 1.219 281 I CA 1.772 63.270 61.300 0.329 0.000 1.463 281 I CB -1.027 37.179 38.000 0.344 0.000 1.092 281 I HN 0.307 nan 8.210 nan 0.000 0.452 282 T N -2.773 111.952 114.554 0.285 0.000 3.169 282 T HA 0.053 4.403 4.350 0.001 0.000 0.250 282 T C 0.487 175.151 174.700 -0.060 0.000 1.111 282 T CA 0.173 62.352 62.100 0.131 0.000 1.010 282 T CB -0.607 68.355 68.868 0.157 0.000 0.984 282 T HN 0.462 nan 8.240 nan 0.000 0.537 283 D N 1.729 122.076 120.400 -0.088 0.000 2.772 283 D HA -0.139 4.501 4.640 0.001 0.000 0.233 283 D C -0.112 176.105 176.300 -0.138 0.000 1.143 283 D CA 1.211 55.115 54.000 -0.160 0.000 0.700 283 D CB -1.913 38.808 40.800 -0.131 0.000 1.076 283 D HN 0.546 nan 8.370 nan 0.000 0.430 284 D N -2.486 117.856 120.400 -0.098 0.000 2.811 284 D HA -0.219 4.421 4.640 0.001 0.000 0.231 284 D C 1.454 177.683 176.300 -0.118 0.000 1.157 284 D CA 1.647 55.612 54.000 -0.059 0.000 0.716 284 D CB -1.660 39.118 40.800 -0.036 0.000 1.077 284 D HN 0.637 nan 8.370 nan 0.000 0.428 285 T N -3.978 110.432 114.554 -0.240 0.000 2.951 285 T HA -0.062 4.288 4.350 0.001 0.000 0.268 285 T C 0.750 175.137 174.700 -0.522 0.000 1.073 285 T CA 0.824 62.658 62.100 -0.444 0.000 1.134 285 T CB 0.077 68.529 68.868 -0.694 0.000 0.884 285 T HN 0.232 nan 8.240 nan 0.000 0.479 286 Y N 0.568 120.871 120.300 0.004 0.000 2.570 286 Y HA 0.626 5.177 4.550 0.001 0.000 0.345 286 Y C 0.473 176.393 175.900 0.033 0.000 1.014 286 Y CA -1.658 56.452 58.100 0.016 0.000 1.063 286 Y CB 1.304 39.776 38.460 0.019 0.000 1.272 286 Y HN -0.139 nan 8.280 nan 0.000 0.477 287 T N 0.673 115.355 114.554 0.213 0.000 2.902 287 T HA 0.193 4.543 4.350 0.001 0.000 0.280 287 T C 1.200 175.973 174.700 0.122 0.000 0.992 287 T CA -0.874 61.304 62.100 0.131 0.000 1.015 287 T CB 1.291 70.214 68.868 0.093 0.000 1.044 287 T HN 0.606 nan 8.240 nan 0.000 0.520 288 K N 0.837 121.297 120.400 0.101 0.000 2.044 288 K HA -0.155 4.165 4.320 0.001 0.000 0.210 288 K C 2.020 178.657 176.600 0.061 0.000 1.049 288 K CA 1.599 57.939 56.287 0.089 0.000 0.927 288 K CB -0.039 32.510 32.500 0.081 0.000 0.713 288 K HN 0.394 nan 8.250 nan 0.000 0.443 289 K N 0.295 120.725 120.400 0.050 0.000 2.057 289 K HA -0.178 4.142 4.320 0.001 0.000 0.207 289 K C 2.293 178.903 176.600 0.017 0.000 1.049 289 K CA 1.615 57.919 56.287 0.029 0.000 0.931 289 K CB -0.032 32.483 32.500 0.026 0.000 0.714 289 K HN 0.235 nan 8.250 nan 0.000 0.440 290 Q N 0.243 120.058 119.800 0.026 0.000 2.050 290 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 290 Q C 2.178 178.151 176.000 -0.046 0.000 0.980 290 Q CA 1.536 57.335 55.803 -0.007 0.000 0.840 290 Q CB -0.085 28.662 28.738 0.014 0.000 0.898 290 Q HN 0.116 nan 8.270 nan 0.000 0.424 291 V N 0.620 120.524 119.914 -0.016 0.000 2.358 291 V HA -0.233 3.888 4.120 0.001 0.000 0.246 291 V C 2.082 178.148 176.094 -0.046 0.000 1.047 291 V CA 1.242 63.519 62.300 -0.040 0.000 1.035 291 V CB -0.395 31.445 31.823 0.028 0.000 0.658 291 V HN 0.277 nan 8.190 nan 0.000 0.452 292 L N -0.384 120.831 121.223 -0.012 0.000 2.141 292 L HA -0.063 4.277 4.340 0.001 0.000 0.209 292 L C 2.511 179.380 176.870 -0.002 0.000 1.094 292 L CA 1.717 56.553 54.840 -0.006 0.000 0.763 292 L CB -0.956 41.110 42.059 0.012 0.000 0.908 292 L HN 0.230 nan 8.230 nan 0.000 0.437 293 R N -1.761 118.733 120.500 -0.010 0.000 2.090 293 R HA -0.142 4.198 4.340 0.001 0.000 0.228 293 R C 2.122 178.429 176.300 0.012 0.000 1.110 293 R CA 1.307 57.408 56.100 0.002 0.000 0.973 293 R CB -0.326 29.966 30.300 -0.014 0.000 0.869 293 R HN 0.199 nan 8.270 nan 0.000 0.440 294 M N 1.220 120.791 119.600 -0.050 0.000 2.213 294 M HA -0.141 4.340 4.480 0.001 0.000 0.263 294 M C 1.874 178.099 176.300 -0.124 0.000 1.062 294 M CA 1.630 56.868 55.300 -0.104 0.000 1.105 294 M CB -0.098 32.387 32.600 -0.191 0.000 1.385 294 M HN 0.060 nan 8.290 nan 0.000 0.417 295 E N -1.397 118.744 120.200 -0.099 0.000 2.051 295 E HA -0.299 4.052 4.350 0.001 0.000 0.192 295 E C 1.991 178.531 176.600 -0.100 0.000 0.991 295 E CA 1.659 57.987 56.400 -0.120 0.000 0.799 295 E CB -0.287 29.358 29.700 -0.092 0.000 0.748 295 E HN 0.765 nan 8.360 nan 0.000 0.449 296 H N 0.008 119.016 119.070 -0.104 0.000 2.319 296 H HA -0.157 4.400 4.556 0.001 0.000 0.299 296 H C 2.070 177.350 175.328 -0.079 0.000 1.092 296 H CA 1.846 57.847 56.048 -0.079 0.000 1.302 296 H CB -0.184 29.561 29.762 -0.027 0.000 1.373 296 H HN 0.192 nan 8.280 nan 0.000 0.497 297 L N 0.014 121.262 121.223 0.043 0.000 2.017 297 L HA -0.127 4.214 4.340 0.001 0.000 0.208 297 L C 2.331 179.226 176.870 0.041 0.000 1.073 297 L CA 1.390 56.263 54.840 0.054 0.000 0.745 297 L CB -0.743 41.398 42.059 0.138 0.000 0.894 297 L HN 0.288 nan 8.230 nan 0.000 0.432 298 V N -0.607 119.283 119.914 -0.039 0.000 2.427 298 V HA -0.282 3.839 4.120 0.001 0.000 0.248 298 V C 2.561 178.530 176.094 -0.208 0.000 1.051 298 V CA 1.705 63.970 62.300 -0.059 0.000 1.048 298 V CB -0.548 31.101 31.823 -0.290 0.000 0.666 298 V HN 0.410 nan 8.190 nan 0.000 0.456 299 L N -0.075 120.918 121.223 -0.383 0.000 2.046 299 L HA -0.212 4.128 4.340 0.001 0.000 0.208 299 L C 2.605 179.159 176.870 -0.528 0.000 1.077 299 L CA 2.037 56.467 54.840 -0.683 0.000 0.747 299 L CB -0.547 40.891 42.059 -1.034 0.000 0.896 299 L HN 0.335 nan 8.230 nan 0.000 0.432 300 K N 0.099 120.281 120.400 -0.364 0.000 2.002 300 K HA -0.168 4.153 4.320 0.001 0.000 0.209 300 K C 1.972 178.501 176.600 -0.118 0.000 1.048 300 K CA 1.655 57.824 56.287 -0.197 0.000 0.930 300 K CB -0.082 32.307 32.500 -0.184 0.000 0.714 300 K HN 0.048 nan 8.250 nan 0.000 0.438 301 V N 1.621 121.481 119.914 -0.090 0.000 2.407 301 V HA -0.207 3.913 4.120 0.001 0.000 0.248 301 V C 2.089 178.129 176.094 -0.091 0.000 1.055 301 V CA 1.509 63.758 62.300 -0.086 0.000 1.049 301 V CB -0.292 31.477 31.823 -0.089 0.000 0.662 301 V HN 0.349 nan 8.190 nan 0.000 0.455 302 L N 0.417 121.573 121.223 -0.112 0.000 2.592 302 L HA 0.086 4.426 4.340 0.001 0.000 0.227 302 L C 1.301 178.101 176.870 -0.118 0.000 1.127 302 L CA 0.828 55.586 54.840 -0.136 0.000 0.884 302 L CB -0.684 41.237 42.059 -0.230 0.000 1.065 302 L HN 0.668 nan 8.230 nan 0.000 0.457 303 T N -3.799 110.700 114.554 -0.091 0.000 4.039 303 T HA -0.322 4.028 4.350 0.001 0.000 0.352 303 T C 0.390 175.170 174.700 0.134 0.000 0.756 303 T CA 0.559 62.674 62.100 0.026 0.000 1.923 303 T CB -2.870 66.011 68.868 0.022 0.000 1.848 303 T HN 0.314 nan 8.240 nan 0.000 0.835 304 F N -0.853 119.023 119.950 -0.123 0.000 3.069 304 F HA -0.160 4.368 4.527 0.001 0.000 0.285 304 F C 0.562 176.286 175.800 -0.126 0.000 0.827 304 F CA 1.317 59.244 58.000 -0.123 0.000 1.108 304 F CB -1.311 37.645 39.000 -0.073 0.000 1.252 304 F HN 0.524 nan 8.300 nan 0.000 0.483 305 D N 1.704 122.076 120.400 -0.047 0.000 2.564 305 D HA 0.319 4.959 4.640 0.001 0.000 0.226 305 D C 1.192 177.382 176.300 -0.184 0.000 1.149 305 D CA -0.076 53.887 54.000 -0.062 0.000 0.994 305 D CB 0.275 41.053 40.800 -0.037 0.000 1.029 305 D HN 0.349 nan 8.370 nan 0.000 0.517 306 L N 0.262 121.334 121.223 -0.252 0.000 2.513 306 L HA 0.181 4.522 4.340 0.001 0.000 0.222 306 L C 1.552 178.107 176.870 -0.526 0.000 1.096 306 L CA 0.116 54.667 54.840 -0.482 0.000 0.857 306 L CB 0.269 41.987 42.059 -0.567 0.000 1.026 306 L HN 0.135 nan 8.230 nan 0.000 0.469 307 A N 1.312 123.907 122.820 -0.376 0.000 3.074 307 A HA 0.552 4.873 4.320 0.001 0.000 0.251 307 A C 0.781 178.341 177.584 -0.039 0.000 1.695 307 A CA -0.182 51.724 52.037 -0.218 0.000 1.343 307 A CB -0.806 18.289 19.000 0.158 0.000 1.078 307 A HN 0.209 nan 8.150 nan 0.000 0.644 308 A N 1.568 124.367 122.820 -0.035 0.000 2.401 308 A HA 0.605 4.925 4.320 0.001 0.000 0.259 308 A C -2.446 175.161 177.584 0.038 0.000 1.103 308 A CA -1.345 50.709 52.037 0.028 0.000 0.789 308 A CB -0.090 18.957 19.000 0.078 0.000 1.035 308 A HN 0.415 nan 8.150 nan 0.000 0.491 309 P HA 0.286 nan 4.420 nan 0.000 0.269 309 P C 0.030 177.403 177.300 0.122 0.000 1.209 309 P CA 0.220 63.361 63.100 0.068 0.000 0.776 309 P CB 0.893 32.673 31.700 0.134 0.000 0.876 310 T N -2.340 112.287 114.554 0.121 0.000 2.887 310 T HA 0.288 4.639 4.350 0.001 0.000 0.292 310 T C 0.928 175.732 174.700 0.173 0.000 1.087 310 T CA -0.737 61.445 62.100 0.137 0.000 1.009 310 T CB 0.553 69.465 68.868 0.073 0.000 1.203 310 T HN -0.048 nan 8.240 nan 0.000 0.518 311 V N 1.395 121.401 119.914 0.154 0.000 2.332 311 V HA -0.169 3.951 4.120 0.001 0.000 0.248 311 V C 2.762 178.814 176.094 -0.071 0.000 1.055 311 V CA 2.446 64.799 62.300 0.089 0.000 1.038 311 V CB -1.328 30.565 31.823 0.116 0.000 0.651 311 V HN 0.958 nan 8.190 nan 0.000 0.450 312 N N -0.002 118.522 118.700 -0.293 0.000 2.061 312 N HA -0.236 4.505 4.740 0.001 0.000 0.193 312 N C 1.942 177.313 175.510 -0.232 0.000 1.030 312 N CA 1.889 54.721 53.050 -0.363 0.000 0.856 312 N CB -0.188 37.968 38.487 -0.552 0.000 1.023 312 N HN 0.573 nan 8.380 nan 0.000 0.424 313 Q N -1.350 118.340 119.800 -0.183 0.000 2.084 313 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 313 Q C 1.681 177.476 176.000 -0.343 0.000 0.978 313 Q CA 1.284 56.953 55.803 -0.222 0.000 0.844 313 Q CB -0.161 28.439 28.738 -0.229 0.000 0.898 313 Q HN 0.423 nan 8.270 nan 0.000 0.426 314 F N 0.374 120.144 119.950 -0.301 0.000 2.206 314 F HA -0.128 4.399 4.527 0.001 0.000 0.298 314 F C 1.997 177.211 175.800 -0.977 0.000 1.090 314 F CA 0.840 58.507 58.000 -0.554 0.000 1.323 314 F CB -0.183 38.539 39.000 -0.463 0.000 1.028 314 F HN 0.011 nan 8.300 nan 0.000 0.492 315 L N -0.698 120.196 121.223 -0.549 0.000 2.012 315 L HA -0.271 4.069 4.340 0.001 0.000 0.210 315 L C 2.426 178.656 176.870 -1.067 0.000 1.073 315 L CA 1.768 56.152 54.840 -0.760 0.000 0.748 315 L CB -1.054 40.659 42.059 -0.578 0.000 0.891 315 L HN 0.125 nan 8.230 nan 0.000 0.431 316 T N -1.337 112.834 114.554 -0.639 0.000 2.665 316 T HA -0.315 4.035 4.350 0.001 0.000 0.268 316 T C 1.824 176.415 174.700 -0.182 0.000 1.035 316 T CA 1.670 63.580 62.100 -0.316 0.000 1.151 316 T CB -0.189 68.614 68.868 -0.108 0.000 0.862 316 T HN 0.208 nan 8.240 nan 0.000 0.438 317 Q N -0.321 119.355 119.800 -0.206 0.000 2.124 317 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 317 Q C 1.820 177.827 176.000 0.012 0.000 0.977 317 Q CA 1.545 57.312 55.803 -0.061 0.000 0.850 317 Q CB -0.358 28.340 28.738 -0.067 0.000 0.901 317 Q HN 0.622 nan 8.270 nan 0.000 0.429 318 Y N -1.389 118.774 120.300 -0.230 0.000 2.314 318 Y HA -0.084 4.467 4.550 0.001 0.000 0.293 318 Y C 1.776 177.523 175.900 -0.254 0.000 1.129 318 Y CA 0.187 58.056 58.100 -0.385 0.000 1.201 318 Y CB -0.672 37.434 38.460 -0.589 0.000 0.999 318 Y HN 0.110 nan 8.280 nan 0.000 0.541 319 F N -0.013 119.932 119.950 -0.009 0.000 2.250 319 F HA -0.173 4.354 4.527 0.001 0.000 0.301 319 F C 1.991 177.826 175.800 0.058 0.000 1.077 319 F CA 0.549 58.591 58.000 0.070 0.000 1.348 319 F CB -1.439 37.630 39.000 0.115 0.000 1.040 319 F HN 0.046 nan 8.300 nan 0.000 0.509 320 L N -1.119 120.233 121.223 0.215 0.000 2.549 320 L HA -0.154 4.186 4.340 0.001 0.000 0.229 320 L C 1.317 178.202 176.870 0.026 0.000 1.158 320 L CA 0.873 55.763 54.840 0.084 0.000 0.842 320 L CB -0.649 41.404 42.059 -0.009 0.000 0.952 320 L HN 0.240 nan 8.230 nan 0.000 0.452 321 H N -0.319 118.733 119.070 -0.031 0.000 2.488 321 H HA 0.240 4.796 4.556 0.001 0.000 0.294 321 H C 0.083 175.421 175.328 0.017 0.000 1.088 321 H CA -0.164 55.844 56.048 -0.066 0.000 1.086 321 H CB 0.501 30.156 29.762 -0.179 0.000 1.569 321 H HN 0.391 nan 8.280 nan 0.000 0.548 322 Q N 1.525 121.419 119.800 0.157 0.000 2.296 322 Q HA 0.139 4.479 4.340 0.001 0.000 0.257 322 Q C -0.534 175.509 176.000 0.071 0.000 0.942 322 Q CA -0.428 55.482 55.803 0.179 0.000 0.939 322 Q CB 1.122 29.977 28.738 0.196 0.000 1.198 322 Q HN 0.380 nan 8.270 nan 0.000 0.429 323 Q N 3.341 123.177 119.800 0.060 0.000 2.571 323 Q HA 0.335 4.676 4.340 0.001 0.000 0.243 323 Q C -2.151 173.857 176.000 0.013 0.000 1.055 323 Q CA -1.226 54.588 55.803 0.018 0.000 0.815 323 Q CB 0.676 29.418 28.738 0.006 0.000 1.151 323 Q HN 0.422 nan 8.270 nan 0.000 0.519 324 P HA 0.579 nan 4.420 nan 0.000 0.314 324 P C -0.840 176.464 177.300 0.006 0.000 1.306 324 P CA -0.936 62.165 63.100 0.001 0.000 0.782 324 P CB 0.664 32.358 31.700 -0.010 0.000 1.337 325 A N 0.814 123.633 122.820 -0.001 0.000 2.483 325 A HA 0.289 4.609 4.320 0.001 0.000 0.238 325 A C 0.316 177.876 177.584 -0.041 0.000 1.070 325 A CA 0.034 52.063 52.037 -0.013 0.000 0.770 325 A CB -0.665 18.324 19.000 -0.018 0.000 1.008 325 A HN 0.638 nan 8.150 nan 0.000 0.497 326 N N 1.306 119.960 118.700 -0.076 0.000 2.558 326 N HA 0.138 4.879 4.740 0.001 0.000 0.285 326 N C 0.173 175.581 175.510 -0.171 0.000 1.112 326 N CA -0.495 52.489 53.050 -0.109 0.000 0.857 326 N CB 1.255 39.683 38.487 -0.097 0.000 1.376 326 N HN 0.474 nan 8.380 nan 0.000 0.526 327 C N 2.546 121.732 119.300 -0.189 0.000 2.432 327 C HA 0.020 4.480 4.460 0.001 0.000 0.280 327 C C 2.438 177.197 174.990 -0.384 0.000 1.353 327 C CA 0.444 59.329 59.018 -0.222 0.000 1.766 327 C CB -0.511 27.170 27.740 -0.098 0.000 1.924 327 C HN 0.707 nan 8.230 nan 0.000 0.509 328 K N 0.874 120.998 120.400 -0.460 0.000 2.062 328 K HA -0.084 4.236 4.320 0.001 0.000 0.205 328 K C 1.921 178.430 176.600 -0.152 0.000 1.051 328 K CA 1.070 57.138 56.287 -0.365 0.000 0.941 328 K CB -0.065 32.273 32.500 -0.269 0.000 0.719 328 K HN 0.307 nan 8.250 nan 0.000 0.440 329 V N 1.735 121.559 119.914 -0.150 0.000 2.295 329 V HA -0.236 3.884 4.120 0.001 0.000 0.246 329 V C 1.940 177.987 176.094 -0.077 0.000 1.049 329 V CA 1.836 64.069 62.300 -0.111 0.000 1.024 329 V CB -0.383 31.355 31.823 -0.142 0.000 0.648 329 V HN 0.375 nan 8.190 nan 0.000 0.447 330 E N 0.108 120.176 120.200 -0.219 0.000 2.110 330 E HA -0.178 4.172 4.350 0.001 0.000 0.193 330 E C 2.396 179.047 176.600 0.086 0.000 0.988 330 E CA 1.626 57.796 56.400 -0.383 0.000 0.804 330 E CB -0.195 29.065 29.700 -0.733 0.000 0.745 330 E HN 0.542 nan 8.360 nan 0.000 0.458 331 S N 0.937 116.721 115.700 0.140 0.000 2.387 331 S HA -0.104 4.366 4.470 0.001 0.000 0.226 331 S C 1.883 176.639 174.600 0.259 0.000 1.026 331 S CA 0.490 58.897 58.200 0.345 0.000 0.972 331 S CB -0.092 63.385 63.200 0.461 0.000 0.814 331 S HN 0.117 nan 8.310 nan 0.000 0.477 332 L N 2.012 123.321 121.223 0.144 0.000 2.072 332 L HA 0.147 4.488 4.340 0.001 0.000 0.205 332 L C 2.351 179.271 176.870 0.083 0.000 1.079 332 L CA 1.610 56.508 54.840 0.095 0.000 0.752 332 L CB -1.081 41.004 42.059 0.042 0.000 0.906 332 L HN 0.230 nan 8.230 nan 0.000 0.436 333 A N -0.853 122.059 122.820 0.153 0.000 1.908 333 A HA -0.284 4.037 4.320 0.001 0.000 0.218 333 A C 2.306 179.996 177.584 0.177 0.000 1.181 333 A CA 2.347 54.522 52.037 0.230 0.000 0.627 333 A CB -0.661 18.659 19.000 0.534 0.000 0.818 333 A HN 0.491 nan 8.150 nan 0.000 0.445 334 M N -1.855 117.888 119.600 0.239 0.000 2.229 334 M HA 0.034 4.515 4.480 0.001 0.000 0.264 334 M C 1.711 177.939 176.300 -0.120 0.000 1.063 334 M CA 1.189 56.589 55.300 0.167 0.000 1.114 334 M CB -0.580 32.224 32.600 0.340 0.000 1.387 334 M HN 0.525 nan 8.290 nan 0.000 0.420 335 F N -0.069 119.555 119.950 -0.543 0.000 2.113 335 F HA -0.124 4.403 4.527 0.001 0.000 0.297 335 F C 1.605 177.071 175.800 -0.556 0.000 1.103 335 F CA 1.657 59.035 58.000 -1.037 0.000 1.248 335 F CB -0.555 37.899 39.000 -0.909 0.000 0.999 335 F HN 0.071 nan 8.300 nan 0.000 0.475 336 L N 0.074 120.940 121.223 -0.594 0.000 2.046 336 L HA -0.115 4.225 4.340 0.001 0.000 0.208 336 L C 2.820 179.421 176.870 -0.449 0.000 1.077 336 L CA 1.378 55.849 54.840 -0.616 0.000 0.747 336 L CB -1.672 40.150 42.059 -0.395 0.000 0.896 336 L HN 0.352 nan 8.230 nan 0.000 0.432 337 G N -0.585 108.061 108.800 -0.256 0.000 2.450 337 G HA2 -0.298 3.662 3.960 0.001 0.000 0.220 337 G HA3 -0.298 3.662 3.960 0.001 0.000 0.220 337 G C 1.498 176.312 174.900 -0.144 0.000 1.130 337 G CA 0.849 45.863 45.100 -0.144 0.000 0.760 337 G HN 0.420 nan 8.290 nan 0.000 0.557 338 E N -0.332 119.749 120.200 -0.198 0.000 2.158 338 E HA 0.090 4.441 4.350 0.001 0.000 0.191 338 E C 2.487 178.894 176.600 -0.322 0.000 0.982 338 E CA 0.041 56.320 56.400 -0.202 0.000 0.823 338 E CB -0.126 29.512 29.700 -0.103 0.000 0.766 338 E HN 0.424 nan 8.360 nan 0.000 0.468 339 L N 0.750 121.687 121.223 -0.477 0.000 2.131 339 L HA -0.163 4.177 4.340 0.001 0.000 0.210 339 L C 2.627 179.252 176.870 -0.408 0.000 1.092 339 L CA 1.292 55.849 54.840 -0.473 0.000 0.759 339 L CB -0.498 41.188 42.059 -0.622 0.000 0.903 339 L HN 0.248 nan 8.230 nan 0.000 0.435 340 S N 0.080 115.466 115.700 -0.523 0.000 2.419 340 S HA -0.157 4.313 4.470 0.001 0.000 0.233 340 S C 1.878 176.300 174.600 -0.295 0.000 1.016 340 S CA 0.849 58.609 58.200 -0.733 0.000 0.974 340 S CB -0.604 62.081 63.200 -0.858 0.000 0.786 340 S HN 0.419 nan 8.310 nan 0.000 0.492 341 L N 0.451 121.534 121.223 -0.234 0.000 2.275 341 L HA 0.015 4.355 4.340 0.001 0.000 0.215 341 L C 2.350 179.188 176.870 -0.052 0.000 1.119 341 L CA 0.658 55.411 54.840 -0.144 0.000 0.790 341 L CB -0.498 41.418 42.059 -0.237 0.000 0.919 341 L HN 0.342 nan 8.230 nan 0.000 0.443 342 I N -0.677 119.857 120.570 -0.060 0.000 2.406 342 I HA -0.078 4.092 4.170 0.001 0.000 0.249 342 I C 0.179 176.349 176.117 0.088 0.000 1.122 342 I CA 1.018 62.318 61.300 0.000 0.000 1.431 342 I CB -0.411 37.541 38.000 -0.080 0.000 1.087 342 I HN 0.169 nan 8.210 nan 0.000 0.424 343 D N 1.333 121.818 120.400 0.141 0.000 2.472 343 D HA 0.365 5.006 4.640 0.001 0.000 0.234 343 D C 1.149 177.556 176.300 0.178 0.000 1.088 343 D CA -0.043 54.069 54.000 0.187 0.000 0.882 343 D CB 1.859 42.804 40.800 0.241 0.000 1.037 343 D HN -0.017 nan 8.370 nan 0.000 0.520 344 A N 2.407 125.285 122.820 0.095 0.000 1.917 344 A HA -0.183 4.137 4.320 0.001 0.000 0.219 344 A C 1.058 178.635 177.584 -0.012 0.000 1.182 344 A CA 1.235 53.300 52.037 0.047 0.000 0.633 344 A CB -0.118 18.866 19.000 -0.027 0.000 0.819 344 A HN 0.418 nan 8.150 nan 0.000 0.448 345 D N -0.923 119.450 120.400 -0.046 0.000 2.313 345 D HA 0.372 5.013 4.640 0.001 0.000 0.239 345 D C -1.988 174.227 176.300 -0.143 0.000 1.142 345 D CA -2.073 51.865 54.000 -0.103 0.000 0.847 345 D CB 1.346 42.090 40.800 -0.093 0.000 1.082 345 D HN 0.120 nan 8.370 nan 0.000 0.480 346 P HA 0.080 nan 4.420 nan 0.000 0.274 346 P C 0.271 177.397 177.300 -0.290 0.000 1.352 346 P CA -0.005 62.896 63.100 -0.332 0.000 0.947 346 P CB 0.099 31.596 31.700 -0.338 0.000 1.437 347 Y N -0.566 119.789 120.300 0.091 0.000 2.519 347 Y HA 0.038 4.588 4.550 0.001 0.000 0.287 347 Y C 2.036 177.992 175.900 0.093 0.000 1.128 347 Y CA 0.261 58.464 58.100 0.171 0.000 1.282 347 Y CB -0.787 37.736 38.460 0.105 0.000 1.027 347 Y HN -0.153 nan 8.280 nan 0.000 0.551 348 L N 0.908 122.199 121.223 0.112 0.000 2.265 348 L HA -0.180 4.161 4.340 0.001 0.000 0.215 348 L C 2.115 178.974 176.870 -0.018 0.000 1.117 348 L CA 1.610 56.487 54.840 0.061 0.000 0.782 348 L CB -0.727 41.351 42.059 0.031 0.000 0.914 348 L HN 0.284 nan 8.230 nan 0.000 0.441 349 K N -2.455 117.850 120.400 -0.159 0.000 2.417 349 K HA 0.002 4.323 4.320 0.001 0.000 0.196 349 K C -0.642 175.714 176.600 -0.406 0.000 1.023 349 K CA -0.097 56.011 56.287 -0.299 0.000 1.122 349 K CB 0.072 32.325 32.500 -0.412 0.000 0.850 349 K HN 0.055 nan 8.250 nan 0.000 0.521 350 Y N 1.120 121.422 120.300 0.002 0.000 2.429 350 Y HA 0.359 4.909 4.550 0.001 0.000 0.342 350 Y C 0.240 176.129 175.900 -0.019 0.000 1.004 350 Y CA -1.286 56.804 58.100 -0.016 0.000 1.075 350 Y CB 1.401 39.871 38.460 0.016 0.000 1.214 350 Y HN -0.165 nan 8.280 nan 0.000 0.455 351 L N 5.117 126.405 121.223 0.109 0.000 2.456 351 L HA 0.123 4.464 4.340 0.001 0.000 0.272 351 L C -1.395 175.465 176.870 -0.017 0.000 1.189 351 L CA -1.396 53.457 54.840 0.022 0.000 0.846 351 L CB 0.540 42.586 42.059 -0.023 0.000 1.111 351 L HN 0.483 nan 8.230 nan 0.000 0.475 352 P HA -0.242 nan 4.420 nan 0.000 0.216 352 P C 1.628 178.786 177.300 -0.237 0.000 1.154 352 P CA 1.740 64.813 63.100 -0.044 0.000 0.865 352 P CB 0.073 31.823 31.700 0.085 0.000 0.789 353 S N -1.541 113.782 115.700 -0.629 0.000 2.400 353 S HA -0.133 4.338 4.470 0.001 0.000 0.232 353 S C 1.955 176.508 174.600 -0.077 0.000 1.025 353 S CA 1.620 59.368 58.200 -0.753 0.000 0.993 353 S CB -1.632 61.084 63.200 -0.807 0.000 0.808 353 S HN -0.011 nan 8.310 nan 0.000 0.478 354 V N 1.809 121.621 119.914 -0.170 0.000 2.379 354 V HA 0.034 4.155 4.120 0.001 0.000 0.243 354 V C 2.457 178.414 176.094 -0.229 0.000 1.035 354 V CA 1.380 63.492 62.300 -0.313 0.000 1.035 354 V CB -0.631 30.991 31.823 -0.335 0.000 0.673 354 V HN 0.469 nan 8.190 nan 0.000 0.457 355 I N 0.735 121.218 120.570 -0.144 0.000 2.208 355 I HA -0.262 3.908 4.170 0.001 0.000 0.245 355 I C 2.717 178.803 176.117 -0.052 0.000 1.097 355 I CA 1.547 62.769 61.300 -0.129 0.000 1.363 355 I CB -0.631 37.324 38.000 -0.076 0.000 1.051 355 I HN 0.301 nan 8.210 nan 0.000 0.413 356 A N 1.099 123.935 122.820 0.027 0.000 1.883 356 A HA -0.182 4.138 4.320 0.001 0.000 0.217 356 A C 2.456 180.270 177.584 0.383 0.000 1.186 356 A CA 2.133 54.267 52.037 0.162 0.000 0.624 356 A CB -1.520 17.530 19.000 0.084 0.000 0.822 356 A HN 0.471 nan 8.150 nan 0.000 0.444 357 G N -0.793 108.209 108.800 0.337 0.000 2.422 357 G HA2 0.011 3.972 3.960 0.001 0.000 0.218 357 G HA3 0.011 3.972 3.960 0.001 0.000 0.218 357 G C 1.719 176.522 174.900 -0.162 0.000 1.146 357 G CA 1.500 46.590 45.100 -0.018 0.000 0.769 357 G HN 0.829 nan 8.290 nan 0.000 0.547 358 A N 1.108 123.831 122.820 -0.161 0.000 1.898 358 A HA 0.359 4.680 4.320 0.001 0.000 0.216 358 A C 2.812 180.428 177.584 0.054 0.000 1.181 358 A CA 2.056 54.020 52.037 -0.121 0.000 0.620 358 A CB -0.759 18.121 19.000 -0.200 0.000 0.819 358 A HN 0.744 nan 8.150 nan 0.000 0.442 359 A N -1.180 121.686 122.820 0.075 0.000 1.933 359 A HA -0.046 4.274 4.320 0.001 0.000 0.218 359 A C 2.036 179.766 177.584 0.243 0.000 1.175 359 A CA 1.642 53.738 52.037 0.098 0.000 0.628 359 A CB -0.684 18.352 19.000 0.060 0.000 0.814 359 A HN 0.641 nan 8.150 nan 0.000 0.444 360 F N 0.092 120.203 119.950 0.269 0.000 2.084 360 F HA -0.140 4.388 4.527 0.001 0.000 0.296 360 F C 2.240 178.257 175.800 0.362 0.000 1.111 360 F CA 2.216 60.457 58.000 0.401 0.000 1.224 360 F CB -0.717 38.649 39.000 0.611 0.000 0.991 360 F HN 0.501 nan 8.300 nan 0.000 0.471 361 H N -0.343 118.917 119.070 0.316 0.000 2.319 361 H HA -0.191 4.365 4.556 0.001 0.000 0.299 361 H C 2.079 177.444 175.328 0.061 0.000 1.092 361 H CA 2.381 58.533 56.048 0.174 0.000 1.302 361 H CB -0.543 29.307 29.762 0.146 0.000 1.373 361 H HN 0.315 nan 8.280 nan 0.000 0.497 362 L N 0.424 121.684 121.223 0.062 0.000 2.056 362 L HA 0.007 4.347 4.340 0.001 0.000 0.207 362 L C 2.494 179.383 176.870 0.032 0.000 1.078 362 L CA 1.971 56.840 54.840 0.049 0.000 0.749 362 L CB -1.388 40.743 42.059 0.120 0.000 0.901 362 L HN 0.439 nan 8.230 nan 0.000 0.433 363 A N -0.729 122.084 122.820 -0.011 0.000 1.877 363 A HA -0.202 4.118 4.320 0.001 0.000 0.216 363 A C 2.238 179.764 177.584 -0.097 0.000 1.186 363 A CA 1.882 53.900 52.037 -0.030 0.000 0.620 363 A CB -1.053 17.942 19.000 -0.007 0.000 0.822 363 A HN 0.456 nan 8.150 nan 0.000 0.443 364 L N -1.707 119.378 121.223 -0.231 0.000 2.042 364 L HA -0.166 4.175 4.340 0.001 0.000 0.210 364 L C 2.290 179.072 176.870 -0.147 0.000 1.076 364 L CA 2.315 56.990 54.840 -0.275 0.000 0.749 364 L CB -0.974 40.806 42.059 -0.466 0.000 0.893 364 L HN 0.517 nan 8.230 nan 0.000 0.432 365 Y N -0.116 119.998 120.300 -0.309 0.000 2.200 365 Y HA -0.224 4.327 4.550 0.001 0.000 0.290 365 Y C 2.458 178.288 175.900 -0.116 0.000 1.137 365 Y CA 2.242 60.193 58.100 -0.249 0.000 1.163 365 Y CB -0.590 37.642 38.460 -0.380 0.000 0.988 365 Y HN 0.213 nan 8.280 nan 0.000 0.518 366 T N -0.825 113.729 114.554 -0.002 0.000 2.777 366 T HA -0.138 4.213 4.350 0.001 0.000 0.266 366 T C 2.020 176.685 174.700 -0.060 0.000 1.040 366 T CA 1.660 63.763 62.100 0.004 0.000 1.141 366 T CB -0.592 68.387 68.868 0.186 0.000 0.868 366 T HN 0.160 nan 8.240 nan 0.000 0.444 367 V N 1.482 121.359 119.914 -0.062 0.000 2.379 367 V HA -0.035 4.085 4.120 0.001 0.000 0.243 367 V C 2.728 178.763 176.094 -0.098 0.000 1.035 367 V CA 1.949 64.207 62.300 -0.070 0.000 1.035 367 V CB -0.442 31.338 31.823 -0.073 0.000 0.673 367 V HN 0.688 nan 8.190 nan 0.000 0.457 368 T N -3.487 110.997 114.554 -0.117 0.000 3.040 368 T HA 0.336 4.686 4.350 0.001 0.000 0.266 368 T C 1.482 176.102 174.700 -0.133 0.000 1.005 368 T CA 1.015 63.051 62.100 -0.108 0.000 0.906 368 T CB 0.881 69.698 68.868 -0.085 0.000 1.082 368 T HN 0.917 nan 8.240 nan 0.000 0.531 369 G N 1.334 110.003 108.800 -0.219 0.000 2.189 369 G HA2 -0.271 3.689 3.960 0.001 0.000 0.267 369 G HA3 -0.271 3.689 3.960 0.001 0.000 0.267 369 G C -0.045 174.787 174.900 -0.113 0.000 0.975 369 G CA 0.547 45.455 45.100 -0.320 0.000 0.644 369 G HN 0.704 nan 8.290 nan 0.000 0.537 370 Q N -0.182 119.599 119.800 -0.032 0.000 2.237 370 Q HA 0.686 5.026 4.340 0.001 0.000 0.219 370 Q C 0.034 176.113 176.000 0.131 0.000 0.999 370 Q CA -0.073 55.764 55.803 0.056 0.000 0.959 370 Q CB 1.172 29.919 28.738 0.017 0.000 1.173 370 Q HN 0.261 nan 8.270 nan 0.000 0.527 371 S N -0.506 115.299 115.700 0.175 0.000 2.638 371 S HA 0.249 4.719 4.470 0.001 0.000 0.302 371 S C -1.290 173.541 174.600 0.386 0.000 1.096 371 S CA -0.793 57.591 58.200 0.307 0.000 0.953 371 S CB 0.790 64.209 63.200 0.365 0.000 1.107 371 S HN 0.609 nan 8.310 nan 0.000 0.503 372 W N 5.519 127.077 121.300 0.431 0.000 2.595 372 W HA -0.040 4.621 4.660 0.001 0.000 0.362 372 W C -2.519 174.114 176.519 0.189 0.000 1.109 372 W CA -0.447 57.083 57.345 0.307 0.000 1.150 372 W CB 0.001 29.574 29.460 0.189 0.000 1.185 372 W HN 0.346 nan 8.180 nan 0.000 0.587 373 P HA -0.032 nan 4.420 nan 0.000 0.274 373 P C 0.250 177.395 177.300 -0.259 0.000 1.237 373 P CA 0.219 63.237 63.100 -0.137 0.000 0.793 373 P CB 1.029 32.685 31.700 -0.074 0.000 0.977 374 E N 1.624 121.759 120.200 -0.107 0.000 2.204 374 E HA -0.166 4.184 4.350 0.001 0.000 0.195 374 E C 1.783 178.316 176.600 -0.112 0.000 0.990 374 E CA 1.932 58.283 56.400 -0.082 0.000 0.821 374 E CB -0.708 28.979 29.700 -0.022 0.000 0.750 374 E HN 0.457 nan 8.360 nan 0.000 0.477 375 S N -0.256 115.383 115.700 -0.102 0.000 2.382 375 S HA -0.131 4.339 4.470 0.001 0.000 0.228 375 S C 2.075 176.561 174.600 -0.190 0.000 1.027 375 S CA 1.110 59.289 58.200 -0.034 0.000 0.991 375 S CB -0.522 62.752 63.200 0.123 0.000 0.823 375 S HN 0.339 nan 8.310 nan 0.000 0.469 376 L N 0.483 121.427 121.223 -0.466 0.000 2.179 376 L HA 0.136 4.476 4.340 0.001 0.000 0.208 376 L C 2.503 179.056 176.870 -0.529 0.000 1.096 376 L CA 0.750 55.102 54.840 -0.813 0.000 0.779 376 L CB -0.460 40.701 42.059 -1.497 0.000 0.922 376 L HN 0.311 nan 8.230 nan 0.000 0.443 377 I N -0.361 119.990 120.570 -0.365 0.000 2.226 377 I HA -0.312 3.859 4.170 0.001 0.000 0.245 377 I C 2.699 178.799 176.117 -0.029 0.000 1.100 377 I CA 1.356 62.653 61.300 -0.006 0.000 1.374 377 I CB -0.269 37.766 38.000 0.059 0.000 1.057 377 I HN 0.208 nan 8.210 nan 0.000 0.413 378 R N 0.534 120.988 120.500 -0.077 0.000 2.075 378 R HA -0.170 4.170 4.340 0.001 0.000 0.232 378 R C 2.363 178.620 176.300 -0.071 0.000 1.126 378 R CA 1.199 57.270 56.100 -0.049 0.000 0.963 378 R CB -0.282 29.998 30.300 -0.032 0.000 0.858 378 R HN 0.316 nan 8.270 nan 0.000 0.435 379 K N 0.555 120.862 120.400 -0.156 0.000 2.025 379 K HA -0.114 4.207 4.320 0.001 0.000 0.207 379 K C 1.906 178.418 176.600 -0.147 0.000 1.049 379 K CA 1.929 58.092 56.287 -0.206 0.000 0.933 379 K CB 0.034 32.255 32.500 -0.464 0.000 0.714 379 K HN 0.256 nan 8.250 nan 0.000 0.438 380 T N -3.845 110.611 114.554 -0.163 0.000 3.051 380 T HA 0.183 4.533 4.350 0.001 0.000 0.255 380 T C 1.453 175.979 174.700 -0.289 0.000 1.085 380 T CA 0.728 62.744 62.100 -0.139 0.000 1.109 380 T CB 0.244 69.040 68.868 -0.120 0.000 0.921 380 T HN 0.423 nan 8.240 nan 0.000 0.488 381 G N 0.770 109.503 108.800 -0.112 0.000 2.189 381 G HA2 -0.257 3.704 3.960 0.001 0.000 0.267 381 G HA3 -0.257 3.704 3.960 0.001 0.000 0.267 381 G C -0.202 174.735 174.900 0.062 0.000 0.975 381 G CA 0.313 45.385 45.100 -0.046 0.000 0.644 381 G HN 0.608 nan 8.290 nan 0.000 0.537 382 Y N 2.185 122.577 120.300 0.153 0.000 2.335 382 Y HA 0.527 5.077 4.550 0.001 0.000 0.331 382 Y C 1.412 177.409 175.900 0.163 0.000 1.094 382 Y CA -0.680 57.476 58.100 0.092 0.000 1.253 382 Y CB 0.715 39.169 38.460 -0.010 0.000 1.203 382 Y HN 0.304 nan 8.280 nan 0.000 0.508 383 T N -0.418 114.262 114.554 0.210 0.000 2.881 383 T HA 0.239 4.589 4.350 0.001 0.000 0.278 383 T C 0.986 175.653 174.700 -0.055 0.000 0.982 383 T CA -0.806 61.376 62.100 0.137 0.000 0.989 383 T CB 1.015 69.928 68.868 0.075 0.000 1.058 383 T HN 0.488 nan 8.240 nan 0.000 0.529 384 L N 0.489 121.685 121.223 -0.045 0.000 2.141 384 L HA 0.086 4.426 4.340 0.001 0.000 0.209 384 L C 2.525 179.268 176.870 -0.212 0.000 1.094 384 L CA 1.672 56.379 54.840 -0.222 0.000 0.763 384 L CB -1.188 40.786 42.059 -0.142 0.000 0.908 384 L HN 0.864 nan 8.230 nan 0.000 0.437 385 E N -0.880 119.252 120.200 -0.113 0.000 2.058 385 E HA -0.240 4.110 4.350 0.001 0.000 0.194 385 E C 2.239 178.768 176.600 -0.118 0.000 0.997 385 E CA 1.752 58.094 56.400 -0.095 0.000 0.801 385 E CB -0.214 29.460 29.700 -0.045 0.000 0.746 385 E HN 0.671 nan 8.360 nan 0.000 0.450 386 S N 0.519 116.150 115.700 -0.114 0.000 2.423 386 S HA -0.080 4.390 4.470 0.001 0.000 0.231 386 S C 1.938 176.390 174.600 -0.246 0.000 1.014 386 S CA 0.659 58.779 58.200 -0.133 0.000 0.965 386 S CB -0.274 62.886 63.200 -0.066 0.000 0.785 386 S HN 0.170 nan 8.310 nan 0.000 0.495 387 L N 0.964 121.984 121.223 -0.338 0.000 2.478 387 L HA 0.162 4.502 4.340 0.001 0.000 0.223 387 L C 2.630 179.306 176.870 -0.324 0.000 1.140 387 L CA 0.680 55.263 54.840 -0.428 0.000 0.842 387 L CB -0.389 41.310 42.059 -0.601 0.000 0.953 387 L HN 0.352 nan 8.230 nan 0.000 0.452 388 K N 1.063 121.316 120.400 -0.246 0.000 2.020 388 K HA -0.199 4.121 4.320 0.001 0.000 0.212 388 K C -0.513 176.006 176.600 -0.135 0.000 1.050 388 K CA 1.789 57.965 56.287 -0.185 0.000 0.929 388 K CB -0.773 31.646 32.500 -0.135 0.000 0.714 388 K HN 0.150 nan 8.250 nan 0.000 0.443 389 P HA -0.167 nan 4.420 nan 0.000 0.215 389 P C 1.577 178.831 177.300 -0.077 0.000 1.157 389 P CA 1.148 64.235 63.100 -0.021 0.000 0.868 389 P CB -0.135 31.606 31.700 0.068 0.000 0.788 390 C N -1.299 117.819 119.300 -0.304 0.000 2.440 390 C HA -0.073 4.388 4.460 0.001 0.000 0.278 390 C C 2.494 177.298 174.990 -0.309 0.000 1.295 390 C CA 0.443 59.034 59.018 -0.711 0.000 1.738 390 C CB -2.015 25.121 27.740 -1.005 0.000 1.987 390 C HN 0.069 nan 8.230 nan 0.000 0.492 391 L N 0.503 121.588 121.223 -0.229 0.000 1.989 391 L HA -0.114 4.227 4.340 0.001 0.000 0.211 391 L C 2.428 179.293 176.870 -0.010 0.000 1.071 391 L CA 2.119 56.886 54.840 -0.121 0.000 0.749 391 L CB -1.097 40.856 42.059 -0.176 0.000 0.890 391 L HN 0.211 nan 8.230 nan 0.000 0.431 392 M N -0.474 119.115 119.600 -0.018 0.000 2.113 392 M HA -0.273 4.207 4.480 0.001 0.000 0.255 392 M C 1.977 178.324 176.300 0.079 0.000 1.073 392 M CA 1.778 57.106 55.300 0.047 0.000 1.091 392 M CB -1.173 31.437 32.600 0.017 0.000 1.309 392 M HN 0.259 nan 8.290 nan 0.000 0.407 393 D N -0.760 119.666 120.400 0.043 0.000 2.117 393 D HA -0.109 4.531 4.640 0.001 0.000 0.198 393 D C 2.036 178.446 176.300 0.183 0.000 0.982 393 D CA 0.944 54.979 54.000 0.059 0.000 0.828 393 D CB -0.404 40.379 40.800 -0.029 0.000 0.967 393 D HN 0.210 nan 8.370 nan 0.000 0.464 394 L N 0.768 122.114 121.223 0.206 0.000 2.046 394 L HA -0.143 4.198 4.340 0.001 0.000 0.208 394 L C 2.218 179.226 176.870 0.229 0.000 1.077 394 L CA 1.752 56.713 54.840 0.202 0.000 0.747 394 L CB -0.867 41.224 42.059 0.053 0.000 0.896 394 L HN 0.214 nan 8.230 nan 0.000 0.432 395 H N -1.640 117.504 119.070 0.125 0.000 2.352 395 H HA -0.227 4.329 4.556 0.001 0.000 0.299 395 H C 2.095 177.509 175.328 0.143 0.000 1.097 395 H CA 1.673 57.820 56.048 0.164 0.000 1.311 395 H CB 0.464 30.288 29.762 0.103 0.000 1.377 395 H HN 0.353 nan 8.280 nan 0.000 0.504 396 Q N 0.036 119.863 119.800 0.044 0.000 2.123 396 Q HA -0.071 4.269 4.340 0.001 0.000 0.199 396 Q C 2.309 178.332 176.000 0.039 0.000 0.966 396 Q CA 1.930 57.710 55.803 -0.038 0.000 0.845 396 Q CB -0.199 28.540 28.738 0.001 0.000 0.907 396 Q HN 0.385 nan 8.270 nan 0.000 0.439 397 T N -0.040 114.588 114.554 0.124 0.000 2.746 397 T HA -0.165 4.186 4.350 0.001 0.000 0.267 397 T C 1.230 176.016 174.700 0.143 0.000 1.039 397 T CA 1.357 63.540 62.100 0.139 0.000 1.142 397 T CB -0.489 68.482 68.868 0.172 0.000 0.866 397 T HN 0.327 nan 8.240 nan 0.000 0.444 398 Y N 1.839 122.138 120.300 -0.001 0.000 2.145 398 Y HA 0.010 4.560 4.550 0.001 0.000 0.286 398 Y C 2.021 177.943 175.900 0.036 0.000 1.145 398 Y CA 0.596 58.710 58.100 0.023 0.000 1.148 398 Y CB -0.945 37.567 38.460 0.087 0.000 0.981 398 Y HN 0.154 nan 8.280 nan 0.000 0.507 399 L N 0.021 121.228 121.223 -0.027 0.000 2.079 399 L HA -0.246 4.094 4.340 0.001 0.000 0.210 399 L C 2.189 179.049 176.870 -0.016 0.000 1.081 399 L CA 1.788 56.551 54.840 -0.129 0.000 0.752 399 L CB -0.396 41.533 42.059 -0.217 0.000 0.896 399 L HN 0.090 nan 8.230 nan 0.000 0.433 400 K N -0.557 119.867 120.400 0.041 0.000 2.404 400 K HA 0.145 4.466 4.320 0.001 0.000 0.194 400 K C 2.033 178.712 176.600 0.132 0.000 1.023 400 K CA 0.491 56.824 56.287 0.076 0.000 1.094 400 K CB 0.204 32.755 32.500 0.086 0.000 0.841 400 K HN 0.198 nan 8.250 nan 0.000 0.523 401 A N 2.784 125.694 122.820 0.151 0.000 1.927 401 A HA -0.143 4.178 4.320 0.001 0.000 0.220 401 A C -0.582 177.112 177.584 0.184 0.000 1.185 401 A CA 1.436 53.577 52.037 0.173 0.000 0.639 401 A CB -1.373 17.771 19.000 0.239 0.000 0.820 401 A HN 0.154 nan 8.150 nan 0.000 0.451 402 P HA -0.091 nan 4.420 nan 0.000 0.222 402 P C 1.015 178.383 177.300 0.113 0.000 1.147 402 P CA 1.142 64.319 63.100 0.127 0.000 0.790 402 P CB 0.031 31.787 31.700 0.093 0.000 0.780 403 Q N -2.558 117.308 119.800 0.110 0.000 2.408 403 Q HA 0.037 4.377 4.340 0.001 0.000 0.205 403 Q C 0.449 176.507 176.000 0.097 0.000 0.919 403 Q CA 0.205 56.058 55.803 0.083 0.000 0.932 403 Q CB -1.038 27.732 28.738 0.053 0.000 1.058 403 Q HN 0.413 nan 8.270 nan 0.000 0.517 404 H N -0.596 118.506 119.070 0.054 0.000 2.897 404 H HA 0.172 4.728 4.556 0.001 0.000 0.347 404 H C 1.085 176.445 175.328 0.052 0.000 1.068 404 H CA 0.459 56.538 56.048 0.052 0.000 1.426 404 H CB 1.058 30.855 29.762 0.059 0.000 1.410 404 H HN 0.197 nan 8.280 nan 0.000 0.597 405 A N 3.687 126.466 122.820 -0.068 0.000 1.972 405 A HA -0.132 4.188 4.320 0.001 0.000 0.219 405 A C 0.801 178.470 177.584 0.142 0.000 1.169 405 A CA 1.044 53.094 52.037 0.021 0.000 0.635 405 A CB -0.065 18.905 19.000 -0.050 0.000 0.810 405 A HN 0.720 nan 8.150 nan 0.000 0.446 406 Q N -1.243 118.747 119.800 0.315 0.000 2.278 406 Q HA 0.539 4.879 4.340 0.001 0.000 0.257 406 Q C 0.041 176.168 176.000 0.212 0.000 0.928 406 Q CA 0.052 56.015 55.803 0.266 0.000 0.932 406 Q CB 1.616 30.522 28.738 0.280 0.000 1.221 406 Q HN 0.368 nan 8.270 nan 0.000 0.434 407 Q N -0.009 119.884 119.800 0.156 0.000 2.140 407 Q HA 0.253 4.594 4.340 0.001 0.000 0.227 407 Q C 0.874 176.956 176.000 0.137 0.000 0.798 407 Q CA 0.235 56.124 55.803 0.143 0.000 0.987 407 Q CB 0.805 29.620 28.738 0.129 0.000 1.161 407 Q HN 0.663 nan 8.270 nan 0.000 0.480 408 S N 0.096 115.872 115.700 0.127 0.000 2.400 408 S HA -0.131 4.339 4.470 0.001 0.000 0.232 408 S C 1.576 176.264 174.600 0.147 0.000 1.025 408 S CA 1.176 59.448 58.200 0.120 0.000 0.993 408 S CB -0.116 63.147 63.200 0.105 0.000 0.808 408 S HN 0.416 nan 8.310 nan 0.000 0.478 409 I N 0.676 121.348 120.570 0.170 0.000 2.333 409 I HA -0.101 4.069 4.170 0.001 0.000 0.246 409 I C 2.663 179.039 176.117 0.431 0.000 1.106 409 I CA 0.848 62.314 61.300 0.276 0.000 1.411 409 I CB -0.275 37.820 38.000 0.159 0.000 1.082 409 I HN 0.147 nan 8.210 nan 0.000 0.420 410 R N 0.721 121.444 120.500 0.372 0.000 2.083 410 R HA -0.179 4.161 4.340 0.001 0.000 0.237 410 R C 2.275 178.684 176.300 0.182 0.000 1.137 410 R CA 1.399 57.691 56.100 0.321 0.000 0.951 410 R CB -0.272 30.180 30.300 0.253 0.000 0.851 410 R HN 0.350 nan 8.270 nan 0.000 0.434 411 E N 0.734 121.028 120.200 0.156 0.000 2.058 411 E HA -0.239 4.112 4.350 0.001 0.000 0.194 411 E C 1.874 178.532 176.600 0.096 0.000 0.997 411 E CA 1.193 57.657 56.400 0.106 0.000 0.801 411 E CB -0.179 29.576 29.700 0.092 0.000 0.746 411 E HN 0.301 nan 8.360 nan 0.000 0.450 412 K N 0.076 120.546 120.400 0.117 0.000 2.063 412 K HA -0.182 4.139 4.320 0.001 0.000 0.208 412 K C 1.664 178.250 176.600 -0.023 0.000 1.048 412 K CA 1.388 57.702 56.287 0.044 0.000 0.928 412 K CB -0.227 32.286 32.500 0.023 0.000 0.713 412 K HN 0.096 nan 8.250 nan 0.000 0.442 413 Y N 0.947 121.250 120.300 0.004 0.000 2.490 413 Y HA 0.072 4.623 4.550 0.001 0.000 0.281 413 Y C 1.221 177.077 175.900 -0.073 0.000 1.174 413 Y CA 0.413 58.462 58.100 -0.085 0.000 1.295 413 Y CB 0.357 38.620 38.460 -0.329 0.000 1.062 413 Y HN 0.168 nan 8.280 nan 0.000 0.522 414 K N -0.555 119.882 120.400 0.061 0.000 2.458 414 K HA 0.013 4.333 4.320 0.001 0.000 0.194 414 K C 0.322 176.946 176.600 0.039 0.000 1.024 414 K CA -0.036 56.271 56.287 0.034 0.000 1.108 414 K CB 0.128 32.641 32.500 0.022 0.000 0.846 414 K HN 0.087 nan 8.250 nan 0.000 0.518 415 N N 1.551 120.284 118.700 0.056 0.000 2.444 415 N HA -0.048 4.693 4.740 0.001 0.000 0.255 415 N C 0.708 176.198 175.510 -0.034 0.000 1.255 415 N CA 0.486 53.539 53.050 0.006 0.000 0.933 415 N CB 1.235 39.718 38.487 -0.007 0.000 1.143 415 N HN 0.292 nan 8.380 nan 0.000 0.453 416 S N 1.998 117.642 115.700 -0.094 0.000 2.402 416 S HA -0.157 4.313 4.470 0.001 0.000 0.229 416 S C 1.728 176.153 174.600 -0.291 0.000 1.021 416 S CA 0.889 59.000 58.200 -0.148 0.000 0.974 416 S CB -0.150 62.976 63.200 -0.124 0.000 0.800 416 S HN 0.751 nan 8.310 nan 0.000 0.484 417 K N 0.680 120.876 120.400 -0.340 0.000 2.160 417 K HA -0.160 4.160 4.320 0.001 0.000 0.206 417 K C 0.581 176.783 176.600 -0.663 0.000 1.047 417 K CA 1.464 57.425 56.287 -0.544 0.000 0.930 417 K CB -0.294 31.809 32.500 -0.660 0.000 0.720 417 K HN 0.519 nan 8.250 nan 0.000 0.450 418 Y N 0.382 120.585 120.300 -0.162 0.000 2.658 418 Y HA 0.207 4.758 4.550 0.001 0.000 0.276 418 Y C -0.393 175.593 175.900 0.142 0.000 1.167 418 Y CA -0.332 57.779 58.100 0.019 0.000 1.230 418 Y CB -0.219 38.242 38.460 0.001 0.000 1.144 418 Y HN 0.163 nan 8.280 nan 0.000 0.529 419 H N -1.404 117.708 119.070 0.071 0.000 2.776 419 H HA -0.203 4.354 4.556 0.001 0.000 0.300 419 H C 1.644 176.998 175.328 0.044 0.000 1.161 419 H CA 0.674 56.747 56.048 0.042 0.000 1.147 419 H CB -1.566 28.220 29.762 0.041 0.000 1.366 419 H HN 0.639 nan 8.280 nan 0.000 0.397 420 G N 0.236 109.110 108.800 0.123 0.000 2.361 420 G HA2 -0.360 3.601 3.960 0.001 0.000 0.294 420 G HA3 -0.360 3.601 3.960 0.001 0.000 0.294 420 G C 1.257 176.180 174.900 0.038 0.000 1.004 420 G CA 1.459 46.600 45.100 0.069 0.000 0.870 420 G HN 0.921 nan 8.290 nan 0.000 0.510 421 V N -1.836 118.111 119.914 0.055 0.000 2.720 421 V HA -0.065 4.055 4.120 0.001 0.000 0.256 421 V C 2.563 178.511 176.094 -0.242 0.000 1.082 421 V CA 2.409 64.691 62.300 -0.030 0.000 1.101 421 V CB -0.506 31.330 31.823 0.022 0.000 0.693 421 V HN 1.147 nan 8.190 nan 0.000 0.479 422 S N -0.100 115.336 115.700 -0.439 0.000 2.607 422 S HA 0.173 4.643 4.470 0.001 0.000 0.224 422 S C 1.540 176.043 174.600 -0.162 0.000 0.969 422 S CA 1.036 58.839 58.200 -0.661 0.000 0.927 422 S CB -0.510 62.270 63.200 -0.699 0.000 0.772 422 S HN 0.632 nan 8.310 nan 0.000 0.533 423 L N 0.258 121.442 121.223 -0.065 0.000 2.513 423 L HA 0.384 4.725 4.340 0.001 0.000 0.222 423 L C 0.559 177.452 176.870 0.038 0.000 1.096 423 L CA -0.107 54.737 54.840 0.007 0.000 0.857 423 L CB -0.157 41.907 42.059 0.009 0.000 1.026 423 L HN 0.242 nan 8.230 nan 0.000 0.469 424 L N 1.955 123.210 121.223 0.054 0.000 2.559 424 L HA -0.028 4.313 4.340 0.001 0.000 0.274 424 L C 0.008 176.945 176.870 0.112 0.000 1.205 424 L CA -0.032 54.862 54.840 0.089 0.000 0.907 424 L CB -0.096 42.037 42.059 0.123 0.000 1.153 424 L HN 0.234 nan 8.230 nan 0.000 0.490 425 N N 5.221 123.946 118.700 0.043 0.000 2.497 425 N HA 0.223 4.963 4.740 0.001 0.000 0.271 425 N C -2.169 173.288 175.510 -0.088 0.000 1.142 425 N CA -1.075 51.960 53.050 -0.024 0.000 0.965 425 N CB 0.489 38.962 38.487 -0.024 0.000 1.077 425 N HN 0.358 nan 8.380 nan 0.000 0.462 426 P HA 0.289 nan 4.420 nan 0.000 0.275 426 P C -2.522 174.712 177.300 -0.110 0.000 1.228 426 P CA -1.041 61.770 63.100 -0.481 0.000 0.786 426 P CB -0.187 30.837 31.700 -1.127 0.000 0.927 427 P HA 0.015 nan 4.420 nan 0.000 0.267 427 P C 1.025 178.451 177.300 0.209 0.000 1.200 427 P CA 0.085 63.257 63.100 0.120 0.000 0.772 427 P CB 0.377 32.184 31.700 0.178 0.000 0.855 428 E N 0.543 120.824 120.200 0.136 0.000 2.216 428 E HA -0.034 4.316 4.350 0.001 0.000 0.192 428 E C 0.185 176.925 176.600 0.233 0.000 0.988 428 E CA 0.587 57.065 56.400 0.129 0.000 0.834 428 E CB -0.154 29.581 29.700 0.057 0.000 0.772 428 E HN 0.529 nan 8.360 nan 0.000 0.479 429 T N -2.699 111.981 114.554 0.210 0.000 2.901 429 T HA 0.482 4.832 4.350 0.001 0.000 0.293 429 T C 0.498 175.227 174.700 0.048 0.000 1.084 429 T CA -0.922 61.282 62.100 0.173 0.000 1.008 429 T CB 1.550 70.481 68.868 0.104 0.000 1.170 429 T HN 0.070 nan 8.240 nan 0.000 0.509 430 L N 0.437 121.614 121.223 -0.077 0.000 2.638 430 L HA 0.356 4.696 4.340 0.001 0.000 0.232 430 L C 0.766 177.536 176.870 -0.166 0.000 1.099 430 L CA -0.066 54.640 54.840 -0.224 0.000 0.883 430 L CB -0.249 41.607 42.059 -0.339 0.000 1.136 430 L HN 0.963 nan 8.230 nan 0.000 0.492 431 N N 1.454 120.130 118.700 -0.039 0.000 2.641 431 N HA -0.199 4.541 4.740 0.001 0.000 0.267 431 N C -0.864 174.615 175.510 -0.051 0.000 1.087 431 N CA 0.484 53.530 53.050 -0.006 0.000 0.731 431 N CB -1.072 37.458 38.487 0.071 0.000 0.886 431 N HN 0.253 nan 8.380 nan 0.000 0.547 432 L N 0.000 121.187 121.223 -0.060 0.000 2.949 432 L HA 0.000 4.340 4.340 0.001 0.000 0.249 432 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 432 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502