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 1pkd_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.074 176.094 -0.034 0.000 1.182 175 V CA 0.000 62.364 62.300 0.108 0.000 1.235 175 V CB 0.000 31.886 31.823 0.104 0.000 1.184 176 P HA -0.053 nan 4.420 nan 0.000 0.234 176 P C 0.794 177.887 177.300 -0.344 0.000 1.162 176 P CA 0.985 63.534 63.100 -0.919 0.000 0.759 176 P CB 0.173 31.448 31.700 -0.709 0.000 0.813 177 D N -2.160 118.087 120.400 -0.254 0.000 2.310 177 D HA -0.114 4.526 4.640 0.000 0.000 0.212 177 D C 0.962 177.036 176.300 -0.376 0.000 0.965 177 D CA 1.188 54.993 54.000 -0.325 0.000 0.879 177 D CB -0.148 40.381 40.800 -0.452 0.000 0.921 177 D HN 0.325 nan 8.370 nan 0.000 0.510 178 Y N -1.167 119.153 120.300 0.034 0.000 2.462 178 Y HA 0.089 4.639 4.550 0.000 0.000 0.253 178 Y C 1.889 177.910 175.900 0.202 0.000 1.095 178 Y CA -0.155 58.007 58.100 0.103 0.000 1.283 178 Y CB -0.098 38.420 38.460 0.096 0.000 1.138 178 Y HN -0.014 nan 8.280 nan 0.000 0.522 179 H N 0.404 119.578 119.070 0.173 0.000 2.394 179 H HA -0.190 4.366 4.556 0.000 0.000 0.297 179 H C 1.897 177.323 175.328 0.163 0.000 1.113 179 H CA 1.968 58.103 56.048 0.145 0.000 1.277 179 H CB 0.005 29.833 29.762 0.110 0.000 1.370 179 H HN 0.271 nan 8.280 nan 0.000 0.506 180 E N -0.102 120.258 120.200 0.267 0.000 2.086 180 E HA -0.071 4.279 4.350 0.000 0.000 0.190 180 E C 1.867 178.610 176.600 0.238 0.000 0.975 180 E CA 0.658 57.190 56.400 0.219 0.000 0.813 180 E CB -0.017 29.766 29.700 0.139 0.000 0.768 180 E HN 0.293 nan 8.360 nan 0.000 0.457 181 D N -0.206 120.322 120.400 0.214 0.000 2.123 181 D HA -0.131 4.509 4.640 0.000 0.000 0.196 181 D C 1.864 178.298 176.300 0.224 0.000 0.992 181 D CA 0.881 55.004 54.000 0.206 0.000 0.833 181 D CB -0.067 40.863 40.800 0.217 0.000 0.954 181 D HN 0.218 nan 8.370 nan 0.000 0.455 182 I N -0.328 120.379 120.570 0.229 0.000 2.202 182 I HA -0.260 3.910 4.170 0.000 0.000 0.242 182 I C 2.301 178.522 176.117 0.172 0.000 1.091 182 I CA 0.998 62.413 61.300 0.193 0.000 1.368 182 I CB -0.257 37.823 38.000 0.133 0.000 1.058 182 I HN 0.080 nan 8.210 nan 0.000 0.410 183 H N 0.777 119.915 119.070 0.113 0.000 2.289 183 H HA -0.208 4.348 4.556 0.000 0.000 0.296 183 H C 2.220 177.650 175.328 0.172 0.000 1.091 183 H CA 2.554 58.677 56.048 0.126 0.000 1.274 183 H CB -0.240 29.608 29.762 0.144 0.000 1.364 183 H HN 0.152 nan 8.280 nan 0.000 0.490 184 T N -0.175 114.500 114.554 0.202 0.000 2.833 184 T HA -0.181 4.169 4.350 0.000 0.000 0.269 184 T C 1.529 176.307 174.700 0.130 0.000 1.054 184 T CA 1.343 63.535 62.100 0.154 0.000 1.135 184 T CB -0.573 68.410 68.868 0.192 0.000 0.869 184 T HN 0.413 nan 8.240 nan 0.000 0.466 185 Y N 1.861 122.180 120.300 0.031 0.000 2.163 185 Y HA 0.018 4.568 4.550 0.000 0.000 0.288 185 Y C 1.922 177.824 175.900 0.003 0.000 1.136 185 Y CA 0.874 58.986 58.100 0.020 0.000 1.147 185 Y CB -0.614 37.857 38.460 0.019 0.000 0.987 185 Y HN 0.130 nan 8.280 nan 0.000 0.509 186 L N -0.359 120.760 121.223 -0.173 0.000 2.131 186 L HA -0.198 4.142 4.340 0.000 0.000 0.210 186 L C 2.604 179.457 176.870 -0.029 0.000 1.092 186 L CA 0.944 55.631 54.840 -0.254 0.000 0.759 186 L CB -0.516 41.310 42.059 -0.387 0.000 0.903 186 L HN 0.103 nan 8.230 nan 0.000 0.435 187 R N 0.160 120.667 120.500 0.012 0.000 2.075 187 R HA -0.158 4.182 4.340 0.000 0.000 0.232 187 R C 2.065 178.367 176.300 0.003 0.000 1.126 187 R CA 1.176 57.304 56.100 0.047 0.000 0.963 187 R CB -0.458 29.822 30.300 -0.034 0.000 0.858 187 R HN 0.462 nan 8.270 nan 0.000 0.435 188 E N 0.127 120.304 120.200 -0.039 0.000 2.058 188 E HA -0.195 4.155 4.350 0.000 0.000 0.194 188 E C 1.738 178.274 176.600 -0.107 0.000 0.997 188 E CA 1.226 57.597 56.400 -0.048 0.000 0.801 188 E CB 0.102 29.793 29.700 -0.015 0.000 0.746 188 E HN 0.028 nan 8.360 nan 0.000 0.450 189 M N 0.900 120.346 119.600 -0.257 0.000 2.229 189 M HA -0.136 4.344 4.480 0.000 0.000 0.264 189 M C 2.008 178.251 176.300 -0.094 0.000 1.063 189 M CA 1.574 56.718 55.300 -0.259 0.000 1.114 189 M CB -0.877 31.422 32.600 -0.501 0.000 1.387 189 M HN 0.246 nan 8.290 nan 0.000 0.420 190 E N -0.906 119.282 120.200 -0.019 0.000 2.338 190 E HA -0.080 4.271 4.350 0.000 0.000 0.197 190 E C 1.770 178.393 176.600 0.038 0.000 1.007 190 E CA 0.952 57.386 56.400 0.058 0.000 0.849 190 E CB -0.448 29.360 29.700 0.180 0.000 0.774 190 E HN 0.237 nan 8.360 nan 0.000 0.506 191 V N 1.551 121.476 119.914 0.018 0.000 2.407 191 V HA -0.160 3.960 4.120 0.000 0.000 0.245 191 V C 2.141 178.242 176.094 0.011 0.000 1.041 191 V CA 1.777 64.088 62.300 0.018 0.000 1.040 191 V CB -0.266 31.568 31.823 0.017 0.000 0.671 191 V HN 0.265 nan 8.190 nan 0.000 0.455 192 K N -0.876 119.523 120.400 -0.000 0.000 2.288 192 K HA -0.050 4.270 4.320 0.000 0.000 0.201 192 K C 1.605 178.208 176.600 0.005 0.000 1.048 192 K CA 1.163 57.451 56.287 0.001 0.000 0.956 192 K CB -0.244 32.252 32.500 -0.006 0.000 0.746 192 K HN 0.404 nan 8.250 nan 0.000 0.461 193 C N 1.798 121.103 119.300 0.008 0.000 2.688 193 C HA 0.165 4.625 4.460 0.000 0.000 0.297 193 C C 0.736 175.747 174.990 0.034 0.000 1.308 193 C CA -0.755 58.275 59.018 0.021 0.000 1.726 193 C CB -1.122 26.630 27.740 0.020 0.000 1.982 193 C HN 0.256 nan 8.230 nan 0.000 0.604 194 K N 2.853 123.271 120.400 0.031 0.000 2.258 194 K HA 0.293 4.613 4.320 0.000 0.000 0.284 194 K C -2.166 174.458 176.600 0.041 0.000 1.051 194 K CA -0.918 55.393 56.287 0.041 0.000 0.923 194 K CB 0.820 33.340 32.500 0.035 0.000 1.046 194 K HN 0.116 nan 8.250 nan 0.000 0.474 195 P HA 0.008 nan 4.420 nan 0.000 0.272 195 P C -1.309 176.047 177.300 0.094 0.000 1.230 195 P CA -0.261 62.883 63.100 0.074 0.000 0.788 195 P CB 0.430 32.207 31.700 0.129 0.000 0.949 196 K N 0.222 120.687 120.400 0.109 0.000 2.350 196 K HA 0.157 4.477 4.320 0.000 0.000 0.279 196 K C 0.702 177.384 176.600 0.137 0.000 1.027 196 K CA -0.664 55.684 56.287 0.102 0.000 0.969 196 K CB 0.304 32.853 32.500 0.082 0.000 0.954 196 K HN 0.018 nan 8.250 nan 0.000 0.474 197 V N 3.077 123.015 119.914 0.040 0.000 2.515 197 V HA -0.139 3.981 4.120 0.000 0.000 0.250 197 V C 2.102 178.160 176.094 -0.060 0.000 1.058 197 V CA 2.189 64.475 62.300 -0.024 0.000 1.064 197 V CB -0.601 31.178 31.823 -0.073 0.000 0.675 197 V HN 1.105 nan 8.190 nan 0.000 0.461 198 G N -0.737 108.050 108.800 -0.022 0.000 2.813 198 G HA2 -0.192 3.768 3.960 0.000 0.000 0.209 198 G HA3 -0.192 3.768 3.960 0.000 0.000 0.209 198 G C 1.263 176.146 174.900 -0.028 0.000 1.150 198 G CA 0.532 45.607 45.100 -0.041 0.000 0.785 198 G HN 0.689 nan 8.290 nan 0.000 0.535 199 Y N 0.280 120.569 120.300 -0.019 0.000 2.139 199 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 199 Y C 2.358 178.254 175.900 -0.006 0.000 1.179 199 Y CA 1.497 59.590 58.100 -0.012 0.000 1.161 199 Y CB -0.538 37.918 38.460 -0.006 0.000 0.970 199 Y HN 0.157 nan 8.280 nan 0.000 0.511 200 M N 1.088 120.509 119.600 -0.298 0.000 2.213 200 M HA -0.157 4.323 4.480 0.000 0.000 0.263 200 M C 2.064 178.342 176.300 -0.037 0.000 1.062 200 M CA 1.356 56.560 55.300 -0.159 0.000 1.105 200 M CB -0.965 31.462 32.600 -0.288 0.000 1.385 200 M HN 0.417 nan 8.290 nan 0.000 0.417 201 K N -0.386 119.983 120.400 -0.051 0.000 2.103 201 K HA -0.171 4.149 4.320 0.000 0.000 0.207 201 K C 1.375 177.979 176.600 0.007 0.000 1.048 201 K CA 0.989 57.261 56.287 -0.023 0.000 0.930 201 K CB 0.102 32.583 32.500 -0.031 0.000 0.716 201 K HN 0.140 nan 8.250 nan 0.000 0.444 202 K N 0.499 120.919 120.400 0.034 0.000 2.404 202 K HA 0.063 4.383 4.320 0.000 0.000 0.194 202 K C 0.320 176.951 176.600 0.051 0.000 1.023 202 K CA 0.396 56.707 56.287 0.040 0.000 1.094 202 K CB 0.440 32.966 32.500 0.044 0.000 0.841 202 K HN 0.118 nan 8.250 nan 0.000 0.523 203 Q N 1.213 121.057 119.800 0.074 0.000 2.377 203 Q HA 0.155 4.495 4.340 0.000 0.000 0.249 203 Q C -1.832 174.197 176.000 0.047 0.000 1.005 203 Q CA -1.649 54.200 55.803 0.076 0.000 0.912 203 Q CB 1.301 30.117 28.738 0.130 0.000 1.223 203 Q HN -0.062 nan 8.270 nan 0.000 0.459 204 P HA -0.135 nan 4.420 nan 0.000 0.215 204 P C 0.714 178.029 177.300 0.025 0.000 1.157 204 P CA 1.077 64.191 63.100 0.023 0.000 0.863 204 P CB 0.479 32.190 31.700 0.017 0.000 0.787 205 D N -0.964 119.456 120.400 0.033 0.000 2.346 205 D HA 0.052 4.692 4.640 0.000 0.000 0.206 205 D C 0.752 177.075 176.300 0.038 0.000 1.001 205 D CA 0.088 54.107 54.000 0.032 0.000 0.871 205 D CB 0.008 40.828 40.800 0.032 0.000 0.943 205 D HN 0.198 nan 8.370 nan 0.000 0.518 206 I N -1.644 118.958 120.570 0.052 0.000 2.693 206 I HA 0.583 4.753 4.170 0.000 0.000 0.303 206 I C -0.064 176.084 176.117 0.053 0.000 1.025 206 I CA -0.829 60.507 61.300 0.061 0.000 1.086 206 I CB 2.217 40.271 38.000 0.090 0.000 1.268 206 I HN -0.215 nan 8.210 nan 0.000 0.440 207 T N -0.674 113.906 114.554 0.043 0.000 2.888 207 T HA 0.377 4.727 4.350 0.000 0.000 0.288 207 T C 0.543 175.254 174.700 0.018 0.000 1.063 207 T CA -0.762 61.350 62.100 0.019 0.000 1.010 207 T CB 1.439 70.313 68.868 0.010 0.000 1.214 207 T HN 0.594 nan 8.240 nan 0.000 0.533 208 N N 0.516 119.209 118.700 -0.012 0.000 2.289 208 N HA -0.087 4.653 4.740 0.000 0.000 0.184 208 N C 1.957 177.486 175.510 0.031 0.000 1.016 208 N CA 1.418 54.462 53.050 -0.010 0.000 0.872 208 N CB -0.471 37.994 38.487 -0.036 0.000 0.973 208 N HN 0.668 nan 8.380 nan 0.000 0.433 209 S N 0.127 115.845 115.700 0.029 0.000 2.371 209 S HA 0.036 4.506 4.470 0.000 0.000 0.224 209 S C 1.945 176.580 174.600 0.058 0.000 1.029 209 S CA 0.523 58.748 58.200 0.042 0.000 0.978 209 S CB 0.011 63.224 63.200 0.021 0.000 0.833 209 S HN 0.177 nan 8.310 nan 0.000 0.466 210 M N 0.891 120.522 119.600 0.051 0.000 2.117 210 M HA -0.079 4.401 4.480 0.000 0.000 0.262 210 M C 2.551 178.900 176.300 0.082 0.000 1.065 210 M CA 1.624 56.959 55.300 0.059 0.000 1.114 210 M CB -0.409 32.223 32.600 0.053 0.000 1.361 210 M HN 0.336 nan 8.290 nan 0.000 0.408 211 R N 0.532 121.087 120.500 0.092 0.000 2.091 211 R HA -0.150 4.190 4.340 0.000 0.000 0.238 211 R C 2.096 178.464 176.300 0.114 0.000 1.136 211 R CA 1.695 57.864 56.100 0.115 0.000 0.959 211 R CB -0.240 30.132 30.300 0.121 0.000 0.856 211 R HN 0.376 nan 8.270 nan 0.000 0.437 212 A N 0.999 123.884 122.820 0.108 0.000 1.898 212 A HA -0.112 4.208 4.320 0.000 0.000 0.216 212 A C 2.136 179.800 177.584 0.134 0.000 1.181 212 A CA 1.233 53.345 52.037 0.125 0.000 0.620 212 A CB -0.414 18.686 19.000 0.167 0.000 0.819 212 A HN 0.340 nan 8.150 nan 0.000 0.442 213 I N -0.819 119.826 120.570 0.126 0.000 2.127 213 I HA -0.266 3.904 4.170 0.000 0.000 0.241 213 I C 2.449 178.674 176.117 0.181 0.000 1.075 213 I CA 1.445 62.825 61.300 0.133 0.000 1.334 213 I CB -0.334 37.719 38.000 0.089 0.000 1.040 213 I HN 0.413 nan 8.210 nan 0.000 0.405 214 L N 0.435 121.760 121.223 0.170 0.000 1.989 214 L HA -0.189 4.151 4.340 0.000 0.000 0.211 214 L C 2.441 179.484 176.870 0.289 0.000 1.071 214 L CA 1.840 56.826 54.840 0.244 0.000 0.749 214 L CB -0.489 41.680 42.059 0.184 0.000 0.890 214 L HN -0.003 nan 8.230 nan 0.000 0.431 215 V N -0.202 119.819 119.914 0.178 0.000 2.332 215 V HA -0.330 3.790 4.120 0.000 0.000 0.248 215 V C 2.312 178.469 176.094 0.105 0.000 1.055 215 V CA 2.071 64.439 62.300 0.113 0.000 1.038 215 V CB -0.839 31.016 31.823 0.053 0.000 0.651 215 V HN 0.565 nan 8.190 nan 0.000 0.450 216 D N -1.287 119.191 120.400 0.130 0.000 2.117 216 D HA -0.260 4.380 4.640 0.000 0.000 0.197 216 D C 1.852 178.253 176.300 0.169 0.000 0.987 216 D CA 1.517 55.591 54.000 0.123 0.000 0.829 216 D CB -0.228 40.652 40.800 0.133 0.000 0.961 216 D HN 0.569 nan 8.370 nan 0.000 0.460 217 W N 0.772 122.107 121.300 0.058 0.000 2.363 217 W HA -0.092 4.568 4.660 0.000 0.000 0.296 217 W C 1.541 178.108 176.519 0.081 0.000 1.212 217 W CA 1.143 58.529 57.345 0.068 0.000 1.260 217 W CB -0.303 29.199 29.460 0.071 0.000 1.131 217 W HN 0.034 nan 8.180 nan 0.000 0.530 218 L N -0.301 120.879 121.223 -0.072 0.000 2.217 218 L HA -0.185 4.155 4.340 0.000 0.000 0.211 218 L C 2.253 179.028 176.870 -0.158 0.000 1.107 218 L CA 0.764 55.457 54.840 -0.245 0.000 0.783 218 L CB -0.989 41.044 42.059 -0.045 0.000 0.919 218 L HN -0.150 nan 8.230 nan 0.000 0.442 219 V N -0.071 119.804 119.914 -0.065 0.000 2.343 219 V HA -0.252 3.868 4.120 0.000 0.000 0.247 219 V C 2.398 178.462 176.094 -0.049 0.000 1.051 219 V CA 1.724 64.007 62.300 -0.029 0.000 1.036 219 V CB -0.498 31.335 31.823 0.016 0.000 0.654 219 V HN 0.476 nan 8.190 nan 0.000 0.451 220 E N 0.094 120.250 120.200 -0.073 0.000 2.070 220 E HA -0.214 4.136 4.350 0.000 0.000 0.197 220 E C 2.293 178.812 176.600 -0.136 0.000 1.004 220 E CA 1.753 58.105 56.400 -0.081 0.000 0.805 220 E CB -0.422 29.249 29.700 -0.048 0.000 0.744 220 E HN 0.480 nan 8.360 nan 0.000 0.451 221 V N 1.248 120.991 119.914 -0.285 0.000 2.295 221 V HA -0.214 3.907 4.120 0.000 0.000 0.246 221 V C 2.492 178.580 176.094 -0.010 0.000 1.049 221 V CA 2.071 64.251 62.300 -0.200 0.000 1.024 221 V CB -1.194 30.349 31.823 -0.467 0.000 0.648 221 V HN 0.426 nan 8.190 nan 0.000 0.447 222 G N -0.491 108.285 108.800 -0.040 0.000 2.505 222 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 222 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 222 G C 1.508 176.433 174.900 0.041 0.000 1.145 222 G CA 1.006 46.123 45.100 0.028 0.000 0.761 222 G HN 0.475 nan 8.290 nan 0.000 0.571 223 E N 0.363 120.567 120.200 0.006 0.000 2.015 223 E HA -0.079 4.271 4.350 0.000 0.000 0.191 223 E C 2.395 178.967 176.600 -0.046 0.000 0.991 223 E CA 1.253 57.652 56.400 -0.002 0.000 0.802 223 E CB -0.551 29.147 29.700 -0.005 0.000 0.759 223 E HN 0.534 nan 8.360 nan 0.000 0.447 224 E N 0.069 120.209 120.200 -0.100 0.000 2.147 224 E HA -0.207 4.143 4.350 0.000 0.000 0.199 224 E C 1.142 177.484 176.600 -0.430 0.000 1.005 224 E CA 1.389 57.630 56.400 -0.264 0.000 0.810 224 E CB -0.341 29.168 29.700 -0.318 0.000 0.736 224 E HN 0.359 nan 8.360 nan 0.000 0.460 225 Y N 0.220 120.478 120.300 -0.071 0.000 2.485 225 Y HA 0.328 4.878 4.550 0.000 0.000 0.260 225 Y C -0.131 175.751 175.900 -0.031 0.000 1.173 225 Y CA -0.153 57.905 58.100 -0.070 0.000 1.252 225 Y CB 0.450 38.837 38.460 -0.123 0.000 1.123 225 Y HN -0.167 nan 8.280 nan 0.000 0.524 226 K N 0.975 121.414 120.400 0.065 0.000 3.257 226 K HA -0.206 4.114 4.320 0.000 0.000 0.270 226 K C -0.861 175.795 176.600 0.093 0.000 0.984 226 K CA 0.411 56.733 56.287 0.058 0.000 0.739 226 K CB -1.972 30.545 32.500 0.029 0.000 1.351 226 K HN 0.395 nan 8.250 nan 0.000 0.463 227 L N 1.362 122.648 121.223 0.105 0.000 2.357 227 L HA 0.183 4.523 4.340 0.000 0.000 0.273 227 L C 1.221 178.154 176.870 0.106 0.000 1.080 227 L CA -0.908 53.999 54.840 0.110 0.000 0.803 227 L CB 0.833 42.960 42.059 0.113 0.000 1.174 227 L HN 0.106 nan 8.230 nan 0.000 0.443 228 Q N 1.705 121.566 119.800 0.102 0.000 2.369 228 Q HA -0.056 4.284 4.340 0.000 0.000 0.295 228 Q C 0.643 176.713 176.000 0.118 0.000 1.075 228 Q CA 0.227 56.091 55.803 0.102 0.000 0.941 228 Q CB 0.336 29.123 28.738 0.080 0.000 1.260 228 Q HN 0.489 nan 8.270 nan 0.000 0.417 229 N N 1.840 120.622 118.700 0.137 0.000 2.166 229 N HA -0.191 4.549 4.740 0.000 0.000 0.186 229 N C 1.438 177.064 175.510 0.193 0.000 1.019 229 N CA 1.143 54.298 53.050 0.175 0.000 0.856 229 N CB 0.047 38.647 38.487 0.189 0.000 0.993 229 N HN 0.570 nan 8.380 nan 0.000 0.426 230 E N 0.535 120.786 120.200 0.085 0.000 2.160 230 E HA -0.101 4.249 4.350 0.000 0.000 0.195 230 E C 1.533 178.191 176.600 0.096 0.000 0.991 230 E CA 1.382 57.806 56.400 0.039 0.000 0.810 230 E CB -0.380 29.321 29.700 0.002 0.000 0.742 230 E HN 0.202 nan 8.360 nan 0.000 0.466 231 T N 1.254 115.870 114.554 0.103 0.000 2.720 231 T HA -0.142 4.208 4.350 0.000 0.000 0.268 231 T C 1.661 176.396 174.700 0.058 0.000 1.037 231 T CA 1.195 63.351 62.100 0.093 0.000 1.144 231 T CB -0.318 68.615 68.868 0.107 0.000 0.864 231 T HN 0.187 nan 8.240 nan 0.000 0.444 232 L N 0.060 121.335 121.223 0.087 0.000 2.046 232 L HA -0.170 4.170 4.340 0.000 0.000 0.208 232 L C 2.380 179.237 176.870 -0.022 0.000 1.077 232 L CA 2.041 56.902 54.840 0.035 0.000 0.747 232 L CB -0.486 41.605 42.059 0.054 0.000 0.896 232 L HN 0.373 nan 8.230 nan 0.000 0.432 233 H N -0.478 118.554 119.070 -0.062 0.000 2.326 233 H HA -0.124 4.432 4.556 0.000 0.000 0.301 233 H C 2.258 177.478 175.328 -0.180 0.000 1.081 233 H CA 1.587 57.583 56.048 -0.086 0.000 1.334 233 H CB -0.188 29.540 29.762 -0.056 0.000 1.385 233 H HN 0.220 nan 8.280 nan 0.000 0.504 234 L N -0.257 120.895 121.223 -0.118 0.000 2.012 234 L HA -0.247 4.093 4.340 0.000 0.000 0.210 234 L C 2.706 179.075 176.870 -0.836 0.000 1.073 234 L CA 1.162 55.708 54.840 -0.491 0.000 0.748 234 L CB -0.600 41.224 42.059 -0.391 0.000 0.891 234 L HN 0.353 nan 8.230 nan 0.000 0.431 235 A N -0.408 122.149 122.820 -0.438 0.000 1.883 235 A HA -0.162 4.158 4.320 0.000 0.000 0.217 235 A C 2.314 179.788 177.584 -0.183 0.000 1.186 235 A CA 1.941 53.813 52.037 -0.274 0.000 0.624 235 A CB -0.881 18.075 19.000 -0.072 0.000 0.822 235 A HN 0.213 nan 8.150 nan 0.000 0.444 236 V N 1.294 121.119 119.914 -0.148 0.000 2.343 236 V HA -0.291 3.829 4.120 0.000 0.000 0.247 236 V C 2.515 178.574 176.094 -0.059 0.000 1.051 236 V CA 2.107 64.362 62.300 -0.074 0.000 1.036 236 V CB -1.072 30.697 31.823 -0.090 0.000 0.654 236 V HN 0.769 nan 8.190 nan 0.000 0.451 237 N N -0.143 118.475 118.700 -0.136 0.000 2.061 237 N HA -0.243 4.497 4.740 0.000 0.000 0.193 237 N C 1.969 177.503 175.510 0.041 0.000 1.030 237 N CA 2.092 55.097 53.050 -0.075 0.000 0.856 237 N CB -0.191 38.216 38.487 -0.133 0.000 1.023 237 N HN 0.512 nan 8.380 nan 0.000 0.424 238 Y N 1.368 121.659 120.300 -0.016 0.000 2.200 238 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 238 Y C 2.498 178.399 175.900 0.003 0.000 1.137 238 Y CA 0.311 58.396 58.100 -0.026 0.000 1.163 238 Y CB -0.854 37.568 38.460 -0.064 0.000 0.988 238 Y HN 0.057 nan 8.280 nan 0.000 0.518 239 I N 0.045 120.701 120.570 0.143 0.000 2.127 239 I HA -0.314 3.856 4.170 0.000 0.000 0.241 239 I C 2.036 178.189 176.117 0.060 0.000 1.075 239 I CA 1.749 63.106 61.300 0.095 0.000 1.334 239 I CB -0.445 37.601 38.000 0.077 0.000 1.040 239 I HN 0.094 nan 8.210 nan 0.000 0.405 240 D N 0.699 121.127 120.400 0.047 0.000 2.123 240 D HA -0.163 4.477 4.640 0.000 0.000 0.196 240 D C 2.383 178.573 176.300 -0.183 0.000 0.992 240 D CA 1.300 55.278 54.000 -0.036 0.000 0.833 240 D CB -0.220 40.675 40.800 0.159 0.000 0.954 240 D HN 0.285 nan 8.370 nan 0.000 0.455 241 R N -0.684 119.801 120.500 -0.026 0.000 2.090 241 R HA -0.037 4.303 4.340 0.000 0.000 0.228 241 R C 2.233 178.488 176.300 -0.076 0.000 1.110 241 R CA 0.507 56.584 56.100 -0.038 0.000 0.973 241 R CB -0.381 29.942 30.300 0.037 0.000 0.869 241 R HN 0.155 nan 8.270 nan 0.000 0.440 242 F N 1.236 121.102 119.950 -0.140 0.000 2.102 242 F HA -0.139 4.388 4.527 0.000 0.000 0.298 242 F C 1.643 177.320 175.800 -0.205 0.000 1.105 242 F CA 1.459 59.373 58.000 -0.144 0.000 1.239 242 F CB -0.012 38.926 39.000 -0.103 0.000 0.991 242 F HN -0.094 nan 8.300 nan 0.000 0.474 243 L N -0.709 120.432 121.223 -0.136 0.000 2.465 243 L HA -0.111 4.229 4.340 0.000 0.000 0.224 243 L C 2.119 178.659 176.870 -0.550 0.000 1.145 243 L CA 0.642 55.282 54.840 -0.335 0.000 0.834 243 L CB -0.676 41.160 42.059 -0.372 0.000 0.944 243 L HN 0.058 nan 8.230 nan 0.000 0.451 244 S N -0.869 114.503 115.700 -0.547 0.000 2.489 244 S HA -0.049 4.421 4.470 0.000 0.000 0.228 244 S C 1.947 176.426 174.600 -0.202 0.000 0.995 244 S CA 1.084 59.104 58.200 -0.299 0.000 0.934 244 S CB 0.151 63.240 63.200 -0.185 0.000 0.771 244 S HN 0.462 nan 8.310 nan 0.000 0.522 245 S N 0.199 115.728 115.700 -0.285 0.000 2.539 245 S HA 0.369 4.839 4.470 0.000 0.000 0.226 245 S C 0.344 174.756 174.600 -0.314 0.000 1.054 245 S CA 0.023 58.060 58.200 -0.272 0.000 0.910 245 S CB 0.292 63.317 63.200 -0.292 0.000 0.818 245 S HN 0.244 nan 8.310 nan 0.000 0.490 246 M N 2.302 121.637 119.600 -0.441 0.000 2.321 246 M HA 0.440 4.920 4.480 0.000 0.000 0.315 246 M C -0.315 175.866 176.300 -0.198 0.000 1.052 246 M CA -0.476 54.590 55.300 -0.390 0.000 0.936 246 M CB 1.588 33.759 32.600 -0.714 0.000 1.639 246 M HN 0.178 nan 8.290 nan 0.000 0.433 247 S N 2.694 118.336 115.700 -0.098 0.000 2.548 247 S HA 0.616 5.086 4.470 0.000 0.000 0.277 247 S C -0.543 174.070 174.600 0.023 0.000 1.315 247 S CA -0.415 57.772 58.200 -0.020 0.000 1.050 247 S CB 0.523 63.716 63.200 -0.011 0.000 0.918 247 S HN 0.529 nan 8.310 nan 0.000 0.497 248 V N 5.091 125.043 119.914 0.064 0.000 2.709 248 V HA 0.391 4.511 4.120 0.000 0.000 0.308 248 V C 0.021 176.157 176.094 0.070 0.000 1.062 248 V CA -0.922 61.433 62.300 0.091 0.000 0.901 248 V CB 1.798 33.710 31.823 0.147 0.000 1.003 248 V HN 0.940 nan 8.190 nan 0.000 0.425 249 L N 3.634 124.892 121.223 0.058 0.000 2.452 249 L HA 0.364 4.704 4.340 0.000 0.000 0.267 249 L C 1.970 178.872 176.870 0.053 0.000 1.188 249 L CA -0.130 54.739 54.840 0.049 0.000 0.821 249 L CB 0.351 42.435 42.059 0.042 0.000 1.102 249 L HN 0.729 nan 8.230 nan 0.000 0.470 250 R N 1.938 122.465 120.500 0.045 0.000 2.133 250 R HA -0.205 4.135 4.340 0.000 0.000 0.245 250 R C 1.756 178.084 176.300 0.048 0.000 1.137 250 R CA 2.192 58.316 56.100 0.042 0.000 0.947 250 R CB -0.622 29.694 30.300 0.028 0.000 0.865 250 R HN 0.969 nan 8.270 nan 0.000 0.437 251 G N 0.230 109.061 108.800 0.052 0.000 2.559 251 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 251 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 251 G C 1.106 176.107 174.900 0.168 0.000 1.126 251 G CA 0.376 45.523 45.100 0.077 0.000 0.778 251 G HN 0.210 nan 8.290 nan 0.000 0.543 252 K N -0.341 120.127 120.400 0.112 0.000 2.358 252 K HA 0.270 4.590 4.320 0.000 0.000 0.200 252 K C 1.847 178.446 176.600 -0.002 0.000 1.030 252 K CA -0.423 55.900 56.287 0.059 0.000 1.097 252 K CB 0.036 32.548 32.500 0.020 0.000 0.862 252 K HN 0.280 nan 8.250 nan 0.000 0.534 253 L N 1.999 123.248 121.223 0.043 0.000 2.042 253 L HA -0.155 4.185 4.340 0.000 0.000 0.210 253 L C 2.400 179.274 176.870 0.007 0.000 1.076 253 L CA 1.950 56.809 54.840 0.032 0.000 0.749 253 L CB -0.345 41.747 42.059 0.054 0.000 0.893 253 L HN 0.242 nan 8.230 nan 0.000 0.432 254 Q N -1.355 118.462 119.800 0.029 0.000 2.167 254 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 254 Q C 2.175 178.151 176.000 -0.039 0.000 0.970 254 Q CA 1.483 57.288 55.803 0.004 0.000 0.855 254 Q CB -0.161 28.569 28.738 -0.013 0.000 0.911 254 Q HN 0.506 nan 8.270 nan 0.000 0.438 255 L N -0.229 120.825 121.223 -0.282 0.000 2.046 255 L HA -0.139 4.201 4.340 0.000 0.000 0.208 255 L C 2.042 178.723 176.870 -0.314 0.000 1.077 255 L CA 1.421 55.913 54.840 -0.581 0.000 0.747 255 L CB -0.540 40.943 42.059 -0.960 0.000 0.896 255 L HN 0.081 nan 8.230 nan 0.000 0.432 256 V N -0.005 119.749 119.914 -0.266 0.000 2.295 256 V HA -0.209 3.911 4.120 0.000 0.000 0.246 256 V C 2.626 178.613 176.094 -0.180 0.000 1.049 256 V CA 1.790 63.892 62.300 -0.330 0.000 1.024 256 V CB -1.747 29.869 31.823 -0.346 0.000 0.648 256 V HN 0.608 nan 8.190 nan 0.000 0.447 257 G N -0.416 108.368 108.800 -0.026 0.000 2.418 257 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 257 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 257 G C 1.694 176.693 174.900 0.166 0.000 1.158 257 G CA 1.565 46.733 45.100 0.114 0.000 0.771 257 G HN 0.470 nan 8.290 nan 0.000 0.545 258 T N 1.723 116.398 114.554 0.202 0.000 2.708 258 T HA -0.013 4.337 4.350 0.000 0.000 0.266 258 T C 2.826 177.500 174.700 -0.043 0.000 1.037 258 T CA 1.629 63.861 62.100 0.221 0.000 1.146 258 T CB -0.440 68.586 68.868 0.263 0.000 0.865 258 T HN 0.368 nan 8.240 nan 0.000 0.435 259 A N 1.347 124.090 122.820 -0.129 0.000 1.972 259 A HA 0.151 4.471 4.320 0.000 0.000 0.219 259 A C 2.615 180.084 177.584 -0.191 0.000 1.169 259 A CA 1.822 53.730 52.037 -0.216 0.000 0.635 259 A CB -1.024 17.832 19.000 -0.240 0.000 0.810 259 A HN 0.513 nan 8.150 nan 0.000 0.446 260 A N -1.196 121.560 122.820 -0.108 0.000 1.902 260 A HA -0.095 4.225 4.320 0.000 0.000 0.217 260 A C 2.139 179.753 177.584 0.050 0.000 1.181 260 A CA 2.177 54.228 52.037 0.024 0.000 0.623 260 A CB -0.460 18.576 19.000 0.060 0.000 0.818 260 A HN 0.469 nan 8.150 nan 0.000 0.443 261 M N -0.800 118.794 119.600 -0.011 0.000 2.086 261 M HA -0.059 4.421 4.480 0.000 0.000 0.261 261 M C 1.899 178.100 176.300 -0.164 0.000 1.067 261 M CA 1.366 56.675 55.300 0.014 0.000 1.116 261 M CB -0.802 31.887 32.600 0.148 0.000 1.348 261 M HN 0.368 nan 8.290 nan 0.000 0.407 262 L N -0.070 120.770 121.223 -0.639 0.000 1.990 262 L HA -0.221 4.119 4.340 0.000 0.000 0.213 262 L C 2.155 178.838 176.870 -0.313 0.000 1.072 262 L CA 2.025 56.304 54.840 -0.934 0.000 0.755 262 L CB -1.077 40.420 42.059 -0.937 0.000 0.889 262 L HN 0.407 nan 8.230 nan 0.000 0.432 263 L N -0.887 120.230 121.223 -0.177 0.000 2.046 263 L HA -0.209 4.131 4.340 0.000 0.000 0.208 263 L C 2.643 179.596 176.870 0.138 0.000 1.077 263 L CA 1.281 56.090 54.840 -0.051 0.000 0.747 263 L CB -0.857 41.120 42.059 -0.137 0.000 0.896 263 L HN 0.421 nan 8.230 nan 0.000 0.432 264 A N -0.693 122.267 122.820 0.232 0.000 1.902 264 A HA -0.204 4.116 4.320 0.000 0.000 0.217 264 A C 2.491 180.207 177.584 0.220 0.000 1.181 264 A CA 2.140 54.343 52.037 0.277 0.000 0.623 264 A CB -0.618 18.453 19.000 0.118 0.000 0.818 264 A HN 0.401 nan 8.150 nan 0.000 0.443 265 S N -0.082 115.710 115.700 0.153 0.000 2.356 265 S HA -0.159 4.312 4.470 0.000 0.000 0.223 265 S C 1.932 176.614 174.600 0.137 0.000 1.032 265 S CA 1.584 59.883 58.200 0.164 0.000 1.005 265 S CB -0.271 63.078 63.200 0.248 0.000 0.867 265 S HN 0.620 nan 8.310 nan 0.000 0.449 266 K N 0.061 120.529 120.400 0.112 0.000 2.103 266 K HA -0.089 4.231 4.320 0.000 0.000 0.207 266 K C 1.839 178.522 176.600 0.138 0.000 1.048 266 K CA 1.225 57.571 56.287 0.098 0.000 0.930 266 K CB -0.272 32.267 32.500 0.064 0.000 0.716 266 K HN 0.318 nan 8.250 nan 0.000 0.444 267 F N 1.802 121.782 119.950 0.051 0.000 2.128 267 F HA -0.142 4.385 4.527 0.000 0.000 0.295 267 F C 2.343 178.168 175.800 0.042 0.000 1.100 267 F CA 1.508 59.544 58.000 0.060 0.000 1.260 267 F CB 0.135 39.203 39.000 0.113 0.000 1.009 267 F HN -0.088 nan 8.300 nan 0.000 0.476 268 E N 0.075 120.351 120.200 0.126 0.000 2.162 268 E HA 0.026 4.376 4.350 0.000 0.000 0.193 268 E C 0.311 176.897 176.600 -0.023 0.000 0.953 268 E CA 0.330 56.752 56.400 0.037 0.000 0.849 268 E CB -0.137 29.662 29.700 0.165 0.000 0.810 268 E HN 0.212 nan 8.360 nan 0.000 0.470 269 E N 0.497 120.706 120.200 0.015 0.000 2.331 269 E HA 0.091 4.441 4.350 0.000 0.000 0.272 269 E C 1.362 177.911 176.600 -0.086 0.000 1.036 269 E CA -0.128 56.271 56.400 -0.002 0.000 0.864 269 E CB 1.166 30.904 29.700 0.063 0.000 1.035 269 E HN 0.174 nan 8.360 nan 0.000 0.408 270 I N 1.201 121.668 120.570 -0.171 0.000 2.142 270 I HA -0.264 3.906 4.170 0.000 0.000 0.240 270 I C 0.387 176.206 176.117 -0.497 0.000 1.078 270 I CA 1.403 62.456 61.300 -0.411 0.000 1.343 270 I CB -0.073 37.566 38.000 -0.602 0.000 1.046 270 I HN 0.402 nan 8.210 nan 0.000 0.405 271 Y N 1.626 121.940 120.300 0.024 0.000 2.863 271 Y HA 0.389 4.939 4.550 0.000 0.000 0.348 271 Y C -2.240 173.688 175.900 0.046 0.000 1.028 271 Y CA -3.248 54.870 58.100 0.030 0.000 1.213 271 Y CB -0.589 37.886 38.460 0.025 0.000 1.120 271 Y HN -0.007 nan 8.280 nan 0.000 0.598 272 P HA 0.150 nan 4.420 nan 0.000 0.269 272 P C -2.561 174.830 177.300 0.151 0.000 1.215 272 P CA -1.310 61.888 63.100 0.162 0.000 0.780 272 P CB 0.571 32.364 31.700 0.155 0.000 0.898 273 P HA 0.063 nan 4.420 nan 0.000 0.269 273 P C 0.074 177.439 177.300 0.108 0.000 1.209 273 P CA 0.077 63.138 63.100 -0.064 0.000 0.776 273 P CB 0.342 31.684 31.700 -0.597 0.000 0.876 274 E N 0.684 120.921 120.200 0.061 0.000 2.391 274 E HA 0.050 4.400 4.350 0.000 0.000 0.255 274 E C 0.799 177.540 176.600 0.235 0.000 1.187 274 E CA -0.765 55.714 56.400 0.130 0.000 0.941 274 E CB 0.187 29.932 29.700 0.075 0.000 1.010 274 E HN 0.036 nan 8.360 nan 0.000 0.458 275 V N 1.021 121.074 119.914 0.233 0.000 2.392 275 V HA -0.326 3.794 4.120 0.000 0.000 0.249 275 V C 2.274 178.509 176.094 0.235 0.000 1.059 275 V CA 2.463 64.924 62.300 0.267 0.000 1.051 275 V CB -1.094 30.803 31.823 0.123 0.000 0.658 275 V HN 0.849 nan 8.190 nan 0.000 0.455 276 A N -0.285 122.621 122.820 0.144 0.000 1.908 276 A HA -0.281 4.039 4.320 0.000 0.000 0.218 276 A C 2.184 179.843 177.584 0.125 0.000 1.181 276 A CA 2.044 54.156 52.037 0.125 0.000 0.627 276 A CB -0.516 18.531 19.000 0.079 0.000 0.818 276 A HN 0.632 nan 8.150 nan 0.000 0.445 277 E N -1.189 119.027 120.200 0.027 0.000 2.085 277 E HA -0.199 4.151 4.350 0.000 0.000 0.194 277 E C 1.645 178.151 176.600 -0.157 0.000 0.994 277 E CA 1.479 57.808 56.400 -0.120 0.000 0.801 277 E CB -0.305 29.157 29.700 -0.395 0.000 0.743 277 E HN 0.731 nan 8.360 nan 0.000 0.453 278 F N 0.063 120.006 119.950 -0.012 0.000 2.146 278 F HA -0.163 4.364 4.527 0.000 0.000 0.298 278 F C 2.280 178.175 175.800 0.157 0.000 1.096 278 F CA 0.660 58.686 58.000 0.044 0.000 1.275 278 F CB -0.445 38.563 39.000 0.013 0.000 1.008 278 F HN -0.115 nan 8.300 nan 0.000 0.480 279 V N -0.980 119.126 119.914 0.321 0.000 2.490 279 V HA -0.316 3.804 4.120 0.000 0.000 0.250 279 V C 1.997 178.245 176.094 0.257 0.000 1.061 279 V CA 1.677 64.137 62.300 0.266 0.000 1.064 279 V CB -1.040 30.907 31.823 0.207 0.000 0.670 279 V HN 0.364 nan 8.190 nan 0.000 0.461 280 Y N 2.014 122.400 120.300 0.143 0.000 2.089 280 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 280 Y C 2.242 178.250 175.900 0.179 0.000 1.139 280 Y CA 2.160 60.340 58.100 0.133 0.000 1.123 280 Y CB -0.343 38.184 38.460 0.112 0.000 0.980 280 Y HN 0.364 nan 8.280 nan 0.000 0.493 281 I N -0.724 120.017 120.570 0.284 0.000 3.010 281 I HA -0.111 4.059 4.170 0.000 0.000 0.271 281 I C 1.493 177.850 176.117 0.400 0.000 1.293 281 I CA 1.642 63.137 61.300 0.326 0.000 1.452 281 I CB -1.250 37.000 38.000 0.418 0.000 1.082 281 I HN 0.283 nan 8.210 nan 0.000 0.484 282 T N -3.208 111.501 114.554 0.259 0.000 3.244 282 T HA 0.219 4.569 4.350 0.000 0.000 0.254 282 T C 0.684 175.346 174.700 -0.064 0.000 1.024 282 T CA 0.255 62.430 62.100 0.125 0.000 0.920 282 T CB -0.611 68.404 68.868 0.244 0.000 1.042 282 T HN 0.464 nan 8.240 nan 0.000 0.572 283 D N 1.580 121.923 120.400 -0.095 0.000 3.077 283 D HA -0.212 4.428 4.640 0.000 0.000 0.217 283 D C -0.313 175.903 176.300 -0.140 0.000 1.162 283 D CA 1.302 55.211 54.000 -0.151 0.000 0.943 283 D CB -1.788 38.924 40.800 -0.147 0.000 1.122 283 D HN 0.670 nan 8.370 nan 0.000 0.413 284 D N -3.096 117.244 120.400 -0.099 0.000 2.837 284 D HA -0.218 4.423 4.640 0.000 0.000 0.230 284 D C 1.021 177.249 176.300 -0.120 0.000 1.152 284 D CA 1.310 55.275 54.000 -0.058 0.000 0.736 284 D CB -1.501 39.280 40.800 -0.032 0.000 1.084 284 D HN 0.461 nan 8.370 nan 0.000 0.429 285 T N -1.593 112.811 114.554 -0.250 0.000 2.788 285 T HA -0.156 4.194 4.350 0.000 0.000 0.268 285 T C 0.665 175.078 174.700 -0.477 0.000 1.044 285 T CA 1.255 63.070 62.100 -0.474 0.000 1.139 285 T CB -0.072 68.294 68.868 -0.837 0.000 0.867 285 T HN 0.340 nan 8.240 nan 0.000 0.454 286 Y N 0.969 121.265 120.300 -0.008 0.000 2.509 286 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 286 Y C 0.720 176.633 175.900 0.023 0.000 1.038 286 Y CA -1.984 56.120 58.100 0.005 0.000 1.089 286 Y CB 0.778 39.243 38.460 0.007 0.000 1.241 286 Y HN -0.101 nan 8.280 nan 0.000 0.468 287 T N -2.329 112.342 114.554 0.195 0.000 2.913 287 T HA 0.232 4.582 4.350 0.000 0.000 0.287 287 T C 1.083 175.853 174.700 0.117 0.000 1.008 287 T CA -0.866 61.308 62.100 0.122 0.000 1.067 287 T CB 1.409 70.329 68.868 0.086 0.000 0.996 287 T HN 0.759 nan 8.240 nan 0.000 0.513 288 K N 0.845 121.305 120.400 0.099 0.000 2.127 288 K HA -0.233 4.087 4.320 0.000 0.000 0.208 288 K C 2.113 178.748 176.600 0.059 0.000 1.047 288 K CA 1.807 58.145 56.287 0.086 0.000 0.927 288 K CB -0.188 32.359 32.500 0.078 0.000 0.716 288 K HN 0.600 nan 8.250 nan 0.000 0.450 289 K N 0.833 121.265 120.400 0.053 0.000 2.097 289 K HA -0.115 4.205 4.320 0.000 0.000 0.205 289 K C 1.949 178.563 176.600 0.024 0.000 1.050 289 K CA 1.620 57.929 56.287 0.037 0.000 0.938 289 K CB -0.066 32.456 32.500 0.037 0.000 0.718 289 K HN 0.296 nan 8.250 nan 0.000 0.442 290 Q N -0.486 119.332 119.800 0.031 0.000 2.050 290 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 290 Q C 2.010 177.977 176.000 -0.055 0.000 0.980 290 Q CA 1.688 57.488 55.803 -0.005 0.000 0.840 290 Q CB -0.071 28.680 28.738 0.022 0.000 0.898 290 Q HN 0.104 nan 8.270 nan 0.000 0.424 291 V N 0.710 120.605 119.914 -0.032 0.000 2.287 291 V HA -0.266 3.854 4.120 0.000 0.000 0.248 291 V C 2.108 178.162 176.094 -0.067 0.000 1.053 291 V CA 1.379 63.644 62.300 -0.059 0.000 1.027 291 V CB -0.423 31.407 31.823 0.011 0.000 0.646 291 V HN 0.329 nan 8.190 nan 0.000 0.447 292 L N -0.444 120.761 121.223 -0.029 0.000 2.046 292 L HA -0.099 4.241 4.340 0.000 0.000 0.208 292 L C 2.520 179.382 176.870 -0.013 0.000 1.077 292 L CA 1.775 56.598 54.840 -0.027 0.000 0.747 292 L CB -1.219 40.837 42.059 -0.004 0.000 0.896 292 L HN 0.269 nan 8.230 nan 0.000 0.432 293 R N -1.632 118.866 120.500 -0.003 0.000 2.092 293 R HA -0.168 4.172 4.340 0.000 0.000 0.231 293 R C 2.128 178.420 176.300 -0.012 0.000 1.119 293 R CA 1.367 57.478 56.100 0.017 0.000 0.970 293 R CB -0.300 30.005 30.300 0.008 0.000 0.864 293 R HN 0.215 nan 8.270 nan 0.000 0.440 294 M N 1.130 120.685 119.600 -0.074 0.000 2.175 294 M HA -0.128 4.352 4.480 0.000 0.000 0.264 294 M C 1.928 178.137 176.300 -0.151 0.000 1.063 294 M CA 1.635 56.852 55.300 -0.138 0.000 1.119 294 M CB -0.142 32.328 32.600 -0.217 0.000 1.377 294 M HN 0.049 nan 8.290 nan 0.000 0.415 295 E N -1.060 119.061 120.200 -0.131 0.000 2.049 295 E HA -0.331 4.019 4.350 0.000 0.000 0.198 295 E C 2.060 178.607 176.600 -0.088 0.000 1.007 295 E CA 1.845 58.157 56.400 -0.145 0.000 0.809 295 E CB -0.342 29.273 29.700 -0.142 0.000 0.749 295 E HN 0.637 nan 8.360 nan 0.000 0.450 296 H N 0.310 119.297 119.070 -0.139 0.000 2.353 296 H HA -0.127 4.429 4.556 0.000 0.000 0.300 296 H C 2.101 177.366 175.328 -0.106 0.000 1.090 296 H CA 1.540 57.518 56.048 -0.118 0.000 1.327 296 H CB -0.412 29.314 29.762 -0.060 0.000 1.383 296 H HN 0.249 nan 8.280 nan 0.000 0.508 297 L N 0.024 121.247 121.223 -0.001 0.000 2.046 297 L HA -0.120 4.220 4.340 0.000 0.000 0.208 297 L C 2.490 179.400 176.870 0.066 0.000 1.077 297 L CA 1.225 56.062 54.840 -0.006 0.000 0.747 297 L CB -0.843 41.237 42.059 0.036 0.000 0.896 297 L HN 0.099 nan 8.230 nan 0.000 0.432 298 V N -0.305 119.596 119.914 -0.021 0.000 2.287 298 V HA -0.327 3.793 4.120 0.000 0.000 0.248 298 V C 2.594 178.619 176.094 -0.115 0.000 1.053 298 V CA 2.106 64.385 62.300 -0.036 0.000 1.027 298 V CB -0.576 31.091 31.823 -0.259 0.000 0.646 298 V HN 0.452 nan 8.190 nan 0.000 0.447 299 L N -0.645 120.431 121.223 -0.245 0.000 2.042 299 L HA -0.230 4.110 4.340 0.000 0.000 0.210 299 L C 2.599 179.297 176.870 -0.288 0.000 1.076 299 L CA 1.774 56.330 54.840 -0.472 0.000 0.749 299 L CB -0.575 41.015 42.059 -0.783 0.000 0.893 299 L HN 0.295 nan 8.230 nan 0.000 0.432 300 K N -0.631 119.701 120.400 -0.113 0.000 2.103 300 K HA -0.098 4.222 4.320 0.000 0.000 0.204 300 K C 2.043 178.622 176.600 -0.035 0.000 1.052 300 K CA 0.956 57.220 56.287 -0.038 0.000 0.945 300 K CB -0.098 32.365 32.500 -0.062 0.000 0.722 300 K HN 0.091 nan 8.250 nan 0.000 0.443 301 V N 1.769 121.667 119.914 -0.026 0.000 2.427 301 V HA -0.185 3.936 4.120 0.000 0.000 0.248 301 V C 1.882 177.941 176.094 -0.057 0.000 1.051 301 V CA 1.489 63.755 62.300 -0.057 0.000 1.048 301 V CB -0.296 31.479 31.823 -0.079 0.000 0.666 301 V HN 0.286 nan 8.190 nan 0.000 0.456 302 L N 0.670 121.859 121.223 -0.056 0.000 2.591 302 L HA 0.084 4.424 4.340 0.000 0.000 0.228 302 L C 1.355 178.196 176.870 -0.048 0.000 1.133 302 L CA 0.721 55.515 54.840 -0.075 0.000 0.880 302 L CB -1.025 40.938 42.059 -0.160 0.000 1.033 302 L HN 0.637 nan 8.230 nan 0.000 0.450 303 T N -3.570 110.976 114.554 -0.014 0.000 3.760 303 T HA -0.348 4.002 4.350 0.000 0.000 0.366 303 T C 0.453 175.262 174.700 0.180 0.000 0.761 303 T CA 0.727 62.873 62.100 0.077 0.000 1.887 303 T CB -2.585 66.316 68.868 0.055 0.000 1.811 303 T HN 0.379 nan 8.240 nan 0.000 0.749 304 F N -0.933 118.977 119.950 -0.067 0.000 3.006 304 F HA -0.166 4.361 4.527 0.000 0.000 0.289 304 F C 0.601 176.337 175.800 -0.106 0.000 0.772 304 F CA 1.322 59.270 58.000 -0.085 0.000 1.162 304 F CB -1.298 37.679 39.000 -0.039 0.000 1.382 304 F HN 0.538 nan 8.300 nan 0.000 0.406 305 D N 1.972 122.383 120.400 0.019 0.000 2.453 305 D HA 0.265 4.905 4.640 0.000 0.000 0.223 305 D C 1.259 177.488 176.300 -0.118 0.000 1.183 305 D CA 0.002 53.994 54.000 -0.014 0.000 0.933 305 D CB 0.421 41.224 40.800 0.006 0.000 1.038 305 D HN 0.346 nan 8.370 nan 0.000 0.513 306 L N 0.599 121.703 121.223 -0.199 0.000 2.609 306 L HA 0.156 4.496 4.340 0.000 0.000 0.230 306 L C 1.576 178.159 176.870 -0.478 0.000 1.087 306 L CA 0.115 54.709 54.840 -0.410 0.000 0.874 306 L CB 0.279 41.962 42.059 -0.628 0.000 1.114 306 L HN 0.179 nan 8.230 nan 0.000 0.488 307 A N 1.435 124.049 122.820 -0.343 0.000 2.958 307 A HA 0.474 4.794 4.320 0.000 0.000 0.247 307 A C 0.864 178.425 177.584 -0.037 0.000 1.679 307 A CA -0.062 51.881 52.037 -0.157 0.000 1.345 307 A CB -0.865 18.224 19.000 0.149 0.000 1.013 307 A HN 0.223 nan 8.150 nan 0.000 0.641 308 A N 1.461 124.253 122.820 -0.047 0.000 2.409 308 A HA 0.576 4.897 4.320 0.000 0.000 0.262 308 A C -2.458 175.108 177.584 -0.030 0.000 1.113 308 A CA -1.284 50.746 52.037 -0.011 0.000 0.790 308 A CB -0.089 18.928 19.000 0.028 0.000 1.046 308 A HN 0.395 nan 8.150 nan 0.000 0.496 309 P HA 0.318 nan 4.420 nan 0.000 0.271 309 P C -0.075 177.229 177.300 0.006 0.000 1.216 309 P CA 0.118 63.167 63.100 -0.085 0.000 0.776 309 P CB 1.016 32.673 31.700 -0.072 0.000 0.881 310 T N -1.999 112.535 114.554 -0.033 0.000 2.916 310 T HA 0.281 4.631 4.350 0.000 0.000 0.292 310 T C 1.082 175.843 174.700 0.102 0.000 1.064 310 T CA -0.783 61.347 62.100 0.050 0.000 1.011 310 T CB 0.633 69.493 68.868 -0.012 0.000 1.152 310 T HN -0.030 nan 8.240 nan 0.000 0.510 311 V N 1.520 121.528 119.914 0.156 0.000 2.317 311 V HA -0.249 3.871 4.120 0.000 0.000 0.251 311 V C 2.744 178.788 176.094 -0.084 0.000 1.065 311 V CA 2.677 65.045 62.300 0.113 0.000 1.049 311 V CB -1.214 30.701 31.823 0.155 0.000 0.651 311 V HN 1.017 nan 8.190 nan 0.000 0.450 312 N N -0.525 117.981 118.700 -0.324 0.000 2.166 312 N HA -0.207 4.533 4.740 0.000 0.000 0.186 312 N C 1.928 177.241 175.510 -0.328 0.000 1.019 312 N CA 1.512 54.313 53.050 -0.415 0.000 0.856 312 N CB -0.126 37.958 38.487 -0.671 0.000 0.993 312 N HN 0.559 nan 8.380 nan 0.000 0.426 313 Q N -1.413 118.200 119.800 -0.311 0.000 2.167 313 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 313 Q C 1.319 177.010 176.000 -0.515 0.000 0.970 313 Q CA 1.050 56.623 55.803 -0.383 0.000 0.855 313 Q CB -0.034 28.452 28.738 -0.421 0.000 0.911 313 Q HN 0.430 nan 8.270 nan 0.000 0.438 314 F N 0.236 119.950 119.950 -0.394 0.000 2.149 314 F HA -0.119 4.408 4.527 0.000 0.000 0.294 314 F C 2.016 177.159 175.800 -1.094 0.000 1.095 314 F CA 0.793 58.413 58.000 -0.633 0.000 1.276 314 F CB -0.386 38.324 39.000 -0.483 0.000 1.023 314 F HN -0.003 nan 8.300 nan 0.000 0.480 315 L N -0.746 120.066 121.223 -0.686 0.000 2.043 315 L HA -0.292 4.048 4.340 0.000 0.000 0.212 315 L C 2.448 178.482 176.870 -1.393 0.000 1.075 315 L CA 1.793 56.072 54.840 -0.936 0.000 0.752 315 L CB -1.038 40.651 42.059 -0.615 0.000 0.891 315 L HN 0.153 nan 8.230 nan 0.000 0.432 316 T N -1.162 112.850 114.554 -0.903 0.000 2.759 316 T HA -0.228 4.122 4.350 0.000 0.000 0.269 316 T C 1.874 176.321 174.700 -0.422 0.000 1.042 316 T CA 1.274 63.016 62.100 -0.596 0.000 1.140 316 T CB -0.056 68.643 68.868 -0.282 0.000 0.864 316 T HN 0.385 nan 8.240 nan 0.000 0.455 317 Q N -0.786 118.757 119.800 -0.429 0.000 2.230 317 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 317 Q C 1.859 177.795 176.000 -0.108 0.000 0.963 317 Q CA 1.024 56.689 55.803 -0.230 0.000 0.866 317 Q CB -0.040 28.600 28.738 -0.162 0.000 0.931 317 Q HN 0.589 nan 8.270 nan 0.000 0.452 318 Y N -0.940 119.096 120.300 -0.439 0.000 2.243 318 Y HA -0.099 4.451 4.550 0.000 0.000 0.293 318 Y C 1.942 177.553 175.900 -0.481 0.000 1.124 318 Y CA 0.018 57.770 58.100 -0.580 0.000 1.159 318 Y CB -0.670 37.291 38.460 -0.832 0.000 1.008 318 Y HN 0.069 nan 8.280 nan 0.000 0.527 319 F N -0.026 119.740 119.950 -0.307 0.000 2.192 319 F HA -0.213 4.314 4.527 0.000 0.000 0.301 319 F C 2.165 178.017 175.800 0.087 0.000 1.079 319 F CA 0.597 58.540 58.000 -0.096 0.000 1.303 319 F CB -1.582 37.404 39.000 -0.024 0.000 1.024 319 F HN 0.045 nan 8.300 nan 0.000 0.494 320 L N -1.048 120.340 121.223 0.275 0.000 2.456 320 L HA -0.187 4.153 4.340 0.000 0.000 0.224 320 L C 1.779 178.815 176.870 0.276 0.000 1.148 320 L CA 0.962 55.956 54.840 0.258 0.000 0.825 320 L CB -0.615 41.585 42.059 0.235 0.000 0.937 320 L HN 0.293 nan 8.230 nan 0.000 0.450 321 H N -0.988 118.164 119.070 0.138 0.000 2.517 321 H HA 0.164 4.720 4.556 0.000 0.000 0.282 321 H C 0.308 175.747 175.328 0.185 0.000 1.023 321 H CA -0.279 55.841 56.048 0.120 0.000 1.169 321 H CB 0.480 30.276 29.762 0.056 0.000 1.454 321 H HN 0.419 nan 8.280 nan 0.000 0.556 322 Q N 1.340 121.344 119.800 0.341 0.000 2.304 322 Q HA 0.010 4.350 4.340 0.000 0.000 0.260 322 Q C 0.797 176.880 176.000 0.138 0.000 0.965 322 Q CA -0.337 55.626 55.803 0.266 0.000 0.898 322 Q CB 1.402 30.310 28.738 0.282 0.000 1.196 322 Q HN 0.431 nan 8.270 nan 0.000 0.402 323 Q N 1.596 121.450 119.800 0.090 0.000 1.984 323 Q HA 0.062 4.402 4.340 0.000 0.000 0.196 323 Q C -1.166 174.858 176.000 0.041 0.000 0.975 323 Q CA 0.914 56.745 55.803 0.046 0.000 0.827 323 Q CB -1.570 27.184 28.738 0.026 0.000 0.894 323 Q HN 0.561 nan 8.270 nan 0.000 0.438 324 P HA 0.396 nan 4.420 nan 0.000 0.293 324 P C -1.420 175.904 177.300 0.040 0.000 1.313 324 P CA -0.198 62.919 63.100 0.029 0.000 0.787 324 P CB 1.135 32.843 31.700 0.014 0.000 0.910 325 A N 3.722 126.565 122.820 0.039 0.000 2.475 325 A HA 0.113 4.433 4.320 0.000 0.000 0.293 325 A C 0.438 178.020 177.584 -0.005 0.000 1.252 325 A CA -0.269 51.791 52.037 0.037 0.000 0.920 325 A CB -0.811 18.214 19.000 0.041 0.000 1.125 325 A HN 0.567 nan 8.150 nan 0.000 0.528 326 N N 2.361 121.052 118.700 -0.016 0.000 2.419 326 N HA 0.109 4.849 4.740 0.000 0.000 0.264 326 N C 1.190 176.621 175.510 -0.131 0.000 1.031 326 N CA -0.018 52.995 53.050 -0.061 0.000 0.951 326 N CB 1.172 39.634 38.487 -0.042 0.000 1.101 326 N HN 0.708 nan 8.380 nan 0.000 0.488 327 C N 2.971 122.156 119.300 -0.191 0.000 2.448 327 C HA 0.164 4.624 4.460 0.000 0.000 0.280 327 C C 2.138 176.889 174.990 -0.398 0.000 1.398 327 C CA 0.083 58.909 59.018 -0.320 0.000 1.774 327 C CB -0.611 26.877 27.740 -0.421 0.000 1.888 327 C HN 0.688 nan 8.230 nan 0.000 0.519 328 K N 1.040 121.263 120.400 -0.295 0.000 2.167 328 K HA 0.063 4.383 4.320 0.000 0.000 0.203 328 K C 2.068 178.637 176.600 -0.052 0.000 1.052 328 K CA 0.882 57.077 56.287 -0.154 0.000 0.956 328 K CB 0.001 32.453 32.500 -0.079 0.000 0.735 328 K HN 0.424 nan 8.250 nan 0.000 0.451 329 V N 1.511 121.387 119.914 -0.062 0.000 2.261 329 V HA -0.255 3.865 4.120 0.000 0.000 0.246 329 V C 1.863 177.945 176.094 -0.019 0.000 1.047 329 V CA 1.826 64.122 62.300 -0.007 0.000 1.015 329 V CB -0.354 31.473 31.823 0.006 0.000 0.642 329 V HN 0.353 nan 8.190 nan 0.000 0.446 330 E N 0.134 120.194 120.200 -0.233 0.000 2.049 330 E HA -0.228 4.122 4.350 0.000 0.000 0.198 330 E C 2.427 178.965 176.600 -0.103 0.000 1.007 330 E CA 1.850 57.887 56.400 -0.605 0.000 0.809 330 E CB -0.274 28.934 29.700 -0.821 0.000 0.749 330 E HN 0.508 nan 8.360 nan 0.000 0.450 331 S N 0.796 116.520 115.700 0.039 0.000 2.359 331 S HA -0.174 4.296 4.470 0.000 0.000 0.224 331 S C 1.912 176.660 174.600 0.246 0.000 1.035 331 S CA 0.965 59.331 58.200 0.277 0.000 1.018 331 S CB -0.277 63.141 63.200 0.363 0.000 0.876 331 S HN 0.154 nan 8.310 nan 0.000 0.448 332 L N 1.950 123.265 121.223 0.154 0.000 2.046 332 L HA 0.018 4.358 4.340 0.000 0.000 0.208 332 L C 2.356 179.287 176.870 0.102 0.000 1.077 332 L CA 1.901 56.813 54.840 0.119 0.000 0.747 332 L CB -1.177 40.945 42.059 0.105 0.000 0.896 332 L HN 0.238 nan 8.230 nan 0.000 0.432 333 A N -0.593 122.338 122.820 0.184 0.000 1.892 333 A HA -0.307 4.013 4.320 0.000 0.000 0.218 333 A C 2.328 180.029 177.584 0.196 0.000 1.188 333 A CA 2.500 54.699 52.037 0.269 0.000 0.631 333 A CB -0.658 18.698 19.000 0.592 0.000 0.822 333 A HN 0.549 nan 8.150 nan 0.000 0.447 334 M N -2.145 117.604 119.600 0.250 0.000 2.080 334 M HA -0.120 4.360 4.480 0.000 0.000 0.260 334 M C 2.078 178.327 176.300 -0.084 0.000 1.068 334 M CA 2.045 57.464 55.300 0.198 0.000 1.109 334 M CB -0.424 32.399 32.600 0.373 0.000 1.342 334 M HN 0.577 nan 8.290 nan 0.000 0.405 335 F N 0.890 120.474 119.950 -0.610 0.000 2.161 335 F HA -0.201 4.326 4.527 0.000 0.000 0.300 335 F C 1.678 177.155 175.800 -0.539 0.000 1.089 335 F CA 1.594 58.935 58.000 -1.098 0.000 1.282 335 F CB -0.291 38.028 39.000 -1.134 0.000 1.010 335 F HN -0.003 nan 8.300 nan 0.000 0.485 336 L N -0.257 120.625 121.223 -0.569 0.000 2.044 336 L HA -0.030 4.310 4.340 0.000 0.000 0.205 336 L C 2.886 179.498 176.870 -0.429 0.000 1.075 336 L CA 1.248 55.731 54.840 -0.595 0.000 0.747 336 L CB -1.624 40.217 42.059 -0.363 0.000 0.903 336 L HN 0.276 nan 8.230 nan 0.000 0.435 337 G N -0.376 108.293 108.800 -0.217 0.000 2.440 337 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 337 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 337 G C 1.476 176.296 174.900 -0.133 0.000 1.154 337 G CA 0.964 46.001 45.100 -0.105 0.000 0.767 337 G HN 0.438 nan 8.290 nan 0.000 0.552 338 E N -0.280 119.828 120.200 -0.153 0.000 2.204 338 E HA 0.044 4.394 4.350 0.000 0.000 0.194 338 E C 2.394 178.784 176.600 -0.350 0.000 0.989 338 E CA 0.185 56.461 56.400 -0.207 0.000 0.824 338 E CB -0.166 29.496 29.700 -0.063 0.000 0.756 338 E HN 0.411 nan 8.360 nan 0.000 0.477 339 L N 0.629 121.539 121.223 -0.521 0.000 2.217 339 L HA -0.100 4.240 4.340 0.000 0.000 0.211 339 L C 2.523 179.095 176.870 -0.497 0.000 1.107 339 L CA 1.281 55.790 54.840 -0.552 0.000 0.783 339 L CB -0.385 41.224 42.059 -0.751 0.000 0.919 339 L HN 0.284 nan 8.230 nan 0.000 0.442 340 S N -0.378 114.965 115.700 -0.596 0.000 2.474 340 S HA -0.104 4.366 4.470 0.000 0.000 0.235 340 S C 1.829 176.181 174.600 -0.413 0.000 0.997 340 S CA 0.523 58.202 58.200 -0.867 0.000 0.949 340 S CB -0.388 62.192 63.200 -1.032 0.000 0.766 340 S HN 0.398 nan 8.310 nan 0.000 0.517 341 L N 0.667 121.715 121.223 -0.292 0.000 2.156 341 L HA 0.022 4.362 4.340 0.000 0.000 0.208 341 L C 2.423 179.238 176.870 -0.090 0.000 1.095 341 L CA 0.716 55.449 54.840 -0.178 0.000 0.770 341 L CB -0.542 41.367 42.059 -0.249 0.000 0.914 341 L HN 0.316 nan 8.230 nan 0.000 0.439 342 I N -0.558 119.943 120.570 -0.115 0.000 2.315 342 I HA -0.148 4.022 4.170 0.000 0.000 0.248 342 I C 0.369 176.516 176.117 0.050 0.000 1.117 342 I CA 1.269 62.540 61.300 -0.048 0.000 1.404 342 I CB -0.562 37.347 38.000 -0.153 0.000 1.071 342 I HN 0.226 nan 8.210 nan 0.000 0.419 343 D N 1.432 121.889 120.400 0.095 0.000 2.454 343 D HA 0.352 4.992 4.640 0.000 0.000 0.225 343 D C 1.017 177.444 176.300 0.211 0.000 1.081 343 D CA 0.001 54.118 54.000 0.195 0.000 0.864 343 D CB 2.131 43.106 40.800 0.291 0.000 1.040 343 D HN 0.015 nan 8.370 nan 0.000 0.517 344 A N 2.642 125.522 122.820 0.100 0.000 1.972 344 A HA -0.217 4.103 4.320 0.000 0.000 0.219 344 A C 1.844 179.421 177.584 -0.012 0.000 1.169 344 A CA 1.114 53.173 52.037 0.036 0.000 0.635 344 A CB -0.062 18.898 19.000 -0.067 0.000 0.810 344 A HN 0.507 nan 8.150 nan 0.000 0.446 345 D N 0.368 120.759 120.400 -0.016 0.000 2.242 345 D HA -0.166 4.474 4.640 0.000 0.000 0.193 345 D C -0.371 175.835 176.300 -0.155 0.000 1.005 345 D CA 2.280 56.234 54.000 -0.077 0.000 0.856 345 D CB -1.087 39.685 40.800 -0.046 0.000 1.001 345 D HN 0.318 nan 8.370 nan 0.000 0.452 346 P HA -0.043 nan 4.420 nan 0.000 0.217 346 P C 1.234 178.269 177.300 -0.441 0.000 1.154 346 P CA 1.154 63.990 63.100 -0.440 0.000 0.841 346 P CB -0.291 30.960 31.700 -0.748 0.000 0.788 347 Y N -1.242 119.079 120.300 0.035 0.000 2.457 347 Y HA 0.019 4.569 4.550 0.000 0.000 0.292 347 Y C 2.092 178.000 175.900 0.012 0.000 1.125 347 Y CA 0.149 58.312 58.100 0.107 0.000 1.254 347 Y CB -1.134 37.383 38.460 0.096 0.000 1.012 347 Y HN -0.178 nan 8.280 nan 0.000 0.555 348 L N 0.765 122.017 121.223 0.049 0.000 2.187 348 L HA -0.198 4.142 4.340 0.000 0.000 0.213 348 L C 2.264 179.080 176.870 -0.089 0.000 1.100 348 L CA 1.569 56.412 54.840 0.004 0.000 0.765 348 L CB -0.738 41.306 42.059 -0.025 0.000 0.904 348 L HN 0.155 nan 8.230 nan 0.000 0.437 349 K N -1.647 118.589 120.400 -0.274 0.000 2.217 349 K HA -0.116 4.204 4.320 0.000 0.000 0.202 349 K C -0.259 176.087 176.600 -0.425 0.000 1.051 349 K CA 0.502 56.526 56.287 -0.438 0.000 0.952 349 K CB 0.117 32.190 32.500 -0.712 0.000 0.736 349 K HN 0.133 nan 8.250 nan 0.000 0.453 350 Y N 0.720 121.008 120.300 -0.020 0.000 2.361 350 Y HA 0.267 4.817 4.550 0.000 0.000 0.332 350 Y C 0.194 176.086 175.900 -0.012 0.000 1.101 350 Y CA -1.036 57.047 58.100 -0.029 0.000 1.137 350 Y CB 0.821 39.273 38.460 -0.014 0.000 1.207 350 Y HN -0.179 nan 8.280 nan 0.000 0.463 351 L N 5.275 126.568 121.223 0.116 0.000 2.456 351 L HA 0.093 4.433 4.340 0.000 0.000 0.272 351 L C -1.369 175.518 176.870 0.029 0.000 1.189 351 L CA -1.470 53.399 54.840 0.049 0.000 0.846 351 L CB 0.456 42.515 42.059 0.001 0.000 1.111 351 L HN 0.459 nan 8.230 nan 0.000 0.475 352 P HA -0.253 nan 4.420 nan 0.000 0.218 352 P C 1.620 178.874 177.300 -0.077 0.000 1.154 352 P CA 1.791 64.936 63.100 0.076 0.000 0.872 352 P CB 0.123 31.959 31.700 0.226 0.000 0.790 353 S N -1.863 113.559 115.700 -0.462 0.000 2.402 353 S HA -0.090 4.380 4.470 0.000 0.000 0.229 353 S C 1.956 176.501 174.600 -0.092 0.000 1.021 353 S CA 1.182 58.924 58.200 -0.764 0.000 0.974 353 S CB -1.533 60.922 63.200 -1.243 0.000 0.800 353 S HN -0.037 nan 8.310 nan 0.000 0.484 354 V N 2.344 122.154 119.914 -0.174 0.000 2.283 354 V HA -0.065 4.055 4.120 0.000 0.000 0.243 354 V C 2.486 178.460 176.094 -0.200 0.000 1.039 354 V CA 1.783 63.889 62.300 -0.322 0.000 1.016 354 V CB -0.686 30.913 31.823 -0.373 0.000 0.650 354 V HN 0.500 nan 8.190 nan 0.000 0.449 355 I N 0.684 121.196 120.570 -0.096 0.000 2.264 355 I HA -0.257 3.913 4.170 0.000 0.000 0.248 355 I C 2.682 178.808 176.117 0.014 0.000 1.111 355 I CA 1.507 62.776 61.300 -0.050 0.000 1.382 355 I CB -0.706 37.307 38.000 0.023 0.000 1.060 355 I HN 0.300 nan 8.210 nan 0.000 0.418 356 A N 1.222 124.090 122.820 0.080 0.000 1.908 356 A HA -0.140 4.180 4.320 0.000 0.000 0.218 356 A C 2.461 180.314 177.584 0.447 0.000 1.181 356 A CA 2.009 54.167 52.037 0.201 0.000 0.627 356 A CB -1.414 17.644 19.000 0.096 0.000 0.818 356 A HN 0.466 nan 8.150 nan 0.000 0.445 357 G N -0.577 108.435 108.800 0.354 0.000 2.433 357 G HA2 0.002 3.962 3.960 0.000 0.000 0.216 357 G HA3 0.002 3.962 3.960 0.000 0.000 0.216 357 G C 1.783 176.562 174.900 -0.203 0.000 1.186 357 G CA 1.519 46.570 45.100 -0.081 0.000 0.779 357 G HN 0.820 nan 8.290 nan 0.000 0.543 358 A N 1.056 123.759 122.820 -0.195 0.000 1.902 358 A HA 0.286 4.606 4.320 0.000 0.000 0.217 358 A C 2.751 180.355 177.584 0.035 0.000 1.181 358 A CA 2.272 54.217 52.037 -0.153 0.000 0.623 358 A CB -0.691 18.186 19.000 -0.206 0.000 0.818 358 A HN 0.820 nan 8.150 nan 0.000 0.443 359 A N -1.958 120.916 122.820 0.090 0.000 2.066 359 A HA 0.125 4.445 4.320 0.000 0.000 0.218 359 A C 1.885 179.658 177.584 0.314 0.000 1.157 359 A CA 1.266 53.385 52.037 0.136 0.000 0.670 359 A CB -0.533 18.515 19.000 0.080 0.000 0.804 359 A HN 0.558 nan 8.150 nan 0.000 0.453 360 F N -0.075 120.031 119.950 0.260 0.000 2.234 360 F HA 0.008 4.535 4.527 0.000 0.000 0.296 360 F C 2.034 178.048 175.800 0.356 0.000 1.089 360 F CA 1.371 59.608 58.000 0.394 0.000 1.343 360 F CB -0.632 38.722 39.000 0.590 0.000 1.040 360 F HN 0.521 nan 8.300 nan 0.000 0.498 361 H N -0.554 118.622 119.070 0.176 0.000 2.326 361 H HA -0.119 4.437 4.556 0.000 0.000 0.301 361 H C 2.058 177.412 175.328 0.043 0.000 1.081 361 H CA 2.142 58.225 56.048 0.058 0.000 1.334 361 H CB -0.456 29.299 29.762 -0.010 0.000 1.385 361 H HN 0.219 nan 8.280 nan 0.000 0.504 362 L N 0.255 121.533 121.223 0.092 0.000 2.201 362 L HA 0.074 4.414 4.340 0.000 0.000 0.212 362 L C 2.173 179.097 176.870 0.090 0.000 1.105 362 L CA 1.705 56.592 54.840 0.079 0.000 0.775 362 L CB -0.936 41.200 42.059 0.128 0.000 0.913 362 L HN 0.473 nan 8.230 nan 0.000 0.440 363 A N -1.907 120.956 122.820 0.073 0.000 2.044 363 A HA 0.052 4.372 4.320 0.000 0.000 0.213 363 A C 2.079 179.669 177.584 0.009 0.000 1.169 363 A CA 0.612 52.699 52.037 0.083 0.000 0.724 363 A CB -0.390 18.695 19.000 0.143 0.000 0.840 363 A HN 0.353 nan 8.150 nan 0.000 0.463 364 L N -1.781 119.379 121.223 -0.104 0.000 2.005 364 L HA -0.099 4.241 4.340 0.000 0.000 0.207 364 L C 2.337 179.144 176.870 -0.105 0.000 1.072 364 L CA 1.940 56.677 54.840 -0.170 0.000 0.744 364 L CB -0.671 41.196 42.059 -0.319 0.000 0.895 364 L HN 0.555 nan 8.230 nan 0.000 0.433 365 Y N -0.280 119.859 120.300 -0.268 0.000 2.181 365 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 365 Y C 2.522 178.366 175.900 -0.093 0.000 1.146 365 Y CA 2.229 60.198 58.100 -0.219 0.000 1.164 365 Y CB -0.493 37.760 38.460 -0.345 0.000 0.982 365 Y HN 0.153 nan 8.280 nan 0.000 0.515 366 T N -0.407 114.195 114.554 0.079 0.000 2.607 366 T HA -0.214 4.136 4.350 0.000 0.000 0.267 366 T C 1.909 176.592 174.700 -0.028 0.000 1.049 366 T CA 2.272 64.418 62.100 0.077 0.000 1.162 366 T CB -0.746 68.266 68.868 0.241 0.000 0.863 366 T HN 0.204 nan 8.240 nan 0.000 0.424 367 V N 1.351 121.255 119.914 -0.017 0.000 2.379 367 V HA -0.027 4.093 4.120 0.000 0.000 0.243 367 V C 2.618 178.665 176.094 -0.077 0.000 1.035 367 V CA 1.833 64.115 62.300 -0.030 0.000 1.035 367 V CB -0.831 30.989 31.823 -0.005 0.000 0.673 367 V HN 0.698 nan 8.190 nan 0.000 0.457 368 T N -2.973 111.520 114.554 -0.103 0.000 3.054 368 T HA 0.368 4.718 4.350 0.000 0.000 0.255 368 T C 1.478 176.082 174.700 -0.159 0.000 1.035 368 T CA 0.638 62.674 62.100 -0.107 0.000 0.941 368 T CB 0.661 69.483 68.868 -0.076 0.000 1.026 368 T HN 0.942 nan 8.240 nan 0.000 0.533 369 G N 1.527 110.157 108.800 -0.282 0.000 2.198 369 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 369 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 369 G C -0.198 174.572 174.900 -0.216 0.000 1.025 369 G CA 0.242 45.077 45.100 -0.442 0.000 0.769 369 G HN 0.664 nan 8.290 nan 0.000 0.507 370 Q N -0.787 118.948 119.800 -0.108 0.000 2.240 370 Q HA 0.720 5.061 4.340 0.000 0.000 0.260 370 Q C -0.419 175.605 176.000 0.040 0.000 1.018 370 Q CA -0.497 55.297 55.803 -0.013 0.000 0.898 370 Q CB 2.079 30.786 28.738 -0.052 0.000 1.301 370 Q HN 0.211 nan 8.270 nan 0.000 0.469 371 S N -0.158 115.589 115.700 0.078 0.000 2.542 371 S HA 0.245 4.715 4.470 0.000 0.000 0.293 371 S C -1.233 173.513 174.600 0.244 0.000 1.089 371 S CA -0.659 57.658 58.200 0.195 0.000 0.961 371 S CB 0.722 64.087 63.200 0.274 0.000 1.062 371 S HN 0.658 nan 8.310 nan 0.000 0.483 372 W N 5.774 127.204 121.300 0.218 0.000 2.538 372 W HA -0.044 4.616 4.660 0.000 0.000 0.390 372 W C -2.529 174.033 176.519 0.072 0.000 0.914 372 W CA -0.533 56.884 57.345 0.121 0.000 0.974 372 W CB -0.274 29.254 29.460 0.113 0.000 1.066 372 W HN 0.460 nan 8.180 nan 0.000 0.607 373 P HA -0.141 nan 4.420 nan 0.000 0.268 373 P C 0.681 177.810 177.300 -0.284 0.000 1.208 373 P CA 0.460 63.446 63.100 -0.190 0.000 0.777 373 P CB 0.672 32.301 31.700 -0.118 0.000 0.875 374 E N 1.876 121.999 120.200 -0.128 0.000 2.077 374 E HA -0.203 4.147 4.350 0.000 0.000 0.193 374 E C 1.663 178.197 176.600 -0.110 0.000 0.989 374 E CA 2.218 58.561 56.400 -0.096 0.000 0.800 374 E CB -0.797 28.881 29.700 -0.037 0.000 0.746 374 E HN 0.418 nan 8.360 nan 0.000 0.452 375 S N 0.292 115.948 115.700 -0.074 0.000 2.374 375 S HA -0.213 4.257 4.470 0.000 0.000 0.227 375 S C 2.110 176.710 174.600 -0.001 0.000 1.037 375 S CA 1.465 59.669 58.200 0.007 0.000 1.024 375 S CB -0.729 62.505 63.200 0.056 0.000 0.861 375 S HN 0.346 nan 8.310 nan 0.000 0.456 376 L N 0.678 121.752 121.223 -0.248 0.000 2.109 376 L HA 0.057 4.397 4.340 0.000 0.000 0.207 376 L C 2.550 179.152 176.870 -0.448 0.000 1.086 376 L CA 1.031 55.495 54.840 -0.627 0.000 0.760 376 L CB -0.556 40.689 42.059 -1.357 0.000 0.910 376 L HN 0.291 nan 8.230 nan 0.000 0.437 377 I N -0.554 119.802 120.570 -0.356 0.000 2.264 377 I HA -0.307 3.863 4.170 0.000 0.000 0.248 377 I C 2.667 178.767 176.117 -0.028 0.000 1.111 377 I CA 1.324 62.602 61.300 -0.036 0.000 1.382 377 I CB -0.343 37.671 38.000 0.022 0.000 1.060 377 I HN 0.186 nan 8.210 nan 0.000 0.418 378 R N 0.349 120.812 120.500 -0.061 0.000 2.090 378 R HA -0.111 4.229 4.340 0.000 0.000 0.228 378 R C 2.365 178.634 176.300 -0.051 0.000 1.110 378 R CA 0.853 56.933 56.100 -0.033 0.000 0.973 378 R CB -0.192 30.097 30.300 -0.019 0.000 0.869 378 R HN 0.283 nan 8.270 nan 0.000 0.440 379 K N 0.376 120.715 120.400 -0.101 0.000 2.007 379 K HA -0.092 4.228 4.320 0.000 0.000 0.206 379 K C 2.044 178.514 176.600 -0.216 0.000 1.047 379 K CA 1.957 58.139 56.287 -0.175 0.000 0.937 379 K CB -0.024 32.314 32.500 -0.271 0.000 0.718 379 K HN 0.242 nan 8.250 nan 0.000 0.438 380 T N -3.396 111.031 114.554 -0.212 0.000 3.009 380 T HA 0.106 4.456 4.350 0.000 0.000 0.258 380 T C 1.433 175.918 174.700 -0.359 0.000 1.063 380 T CA 1.067 63.010 62.100 -0.261 0.000 1.139 380 T CB 0.043 68.757 68.868 -0.257 0.000 0.890 380 T HN 0.402 nan 8.240 nan 0.000 0.471 381 G N 0.713 109.430 108.800 -0.137 0.000 2.162 381 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 381 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 381 G C -0.274 174.688 174.900 0.103 0.000 0.976 381 G CA 0.182 45.264 45.100 -0.032 0.000 0.655 381 G HN 0.608 nan 8.290 nan 0.000 0.533 382 Y N 2.197 122.603 120.300 0.177 0.000 2.350 382 Y HA 0.547 5.098 4.550 0.000 0.000 0.340 382 Y C 1.347 177.394 175.900 0.245 0.000 1.006 382 Y CA -0.823 57.360 58.100 0.138 0.000 1.166 382 Y CB 0.599 39.092 38.460 0.054 0.000 1.168 382 Y HN 0.308 nan 8.280 nan 0.000 0.502 383 T N -0.816 113.897 114.554 0.264 0.000 2.862 383 T HA 0.257 4.607 4.350 0.000 0.000 0.276 383 T C 0.964 175.674 174.700 0.017 0.000 0.974 383 T CA -0.792 61.431 62.100 0.205 0.000 0.966 383 T CB 1.042 69.983 68.868 0.122 0.000 1.072 383 T HN 0.432 nan 8.240 nan 0.000 0.538 384 L N 0.328 121.552 121.223 0.002 0.000 2.275 384 L HA 0.134 4.474 4.340 0.000 0.000 0.215 384 L C 2.546 179.299 176.870 -0.195 0.000 1.119 384 L CA 1.660 56.389 54.840 -0.185 0.000 0.790 384 L CB -1.196 40.787 42.059 -0.126 0.000 0.919 384 L HN 0.953 nan 8.230 nan 0.000 0.443 385 E N -0.836 119.301 120.200 -0.105 0.000 2.047 385 E HA -0.190 4.160 4.350 0.000 0.000 0.191 385 E C 2.291 178.820 176.600 -0.119 0.000 0.987 385 E CA 1.458 57.800 56.400 -0.096 0.000 0.799 385 E CB -0.174 29.498 29.700 -0.047 0.000 0.752 385 E HN 0.547 nan 8.360 nan 0.000 0.449 386 S N 0.062 115.699 115.700 -0.105 0.000 2.419 386 S HA -0.102 4.368 4.470 0.000 0.000 0.233 386 S C 1.925 176.374 174.600 -0.252 0.000 1.016 386 S CA 0.975 59.099 58.200 -0.127 0.000 0.974 386 S CB -0.366 62.804 63.200 -0.049 0.000 0.786 386 S HN 0.344 nan 8.310 nan 0.000 0.492 387 L N 0.576 121.601 121.223 -0.331 0.000 2.509 387 L HA 0.183 4.523 4.340 0.000 0.000 0.222 387 L C 2.686 179.330 176.870 -0.375 0.000 1.123 387 L CA 0.482 55.052 54.840 -0.451 0.000 0.856 387 L CB -0.344 41.339 42.059 -0.626 0.000 0.985 387 L HN 0.353 nan 8.230 nan 0.000 0.456 388 K N 1.124 121.352 120.400 -0.286 0.000 2.032 388 K HA -0.185 4.135 4.320 0.000 0.000 0.209 388 K C -0.481 176.005 176.600 -0.190 0.000 1.048 388 K CA 1.610 57.761 56.287 -0.226 0.000 0.927 388 K CB -0.692 31.710 32.500 -0.164 0.000 0.712 388 K HN 0.159 nan 8.250 nan 0.000 0.441 389 P HA -0.170 nan 4.420 nan 0.000 0.215 389 P C 1.579 178.754 177.300 -0.209 0.000 1.153 389 P CA 1.101 64.144 63.100 -0.095 0.000 0.853 389 P CB -0.089 31.613 31.700 0.004 0.000 0.788 390 C N -1.290 117.688 119.300 -0.537 0.000 2.450 390 C HA -0.009 4.451 4.460 0.000 0.000 0.279 390 C C 2.429 177.194 174.990 -0.376 0.000 1.335 390 C CA 0.305 58.779 59.018 -0.907 0.000 1.749 390 C CB -2.065 24.951 27.740 -1.207 0.000 1.963 390 C HN 0.077 nan 8.230 nan 0.000 0.501 391 L N 1.221 122.273 121.223 -0.284 0.000 2.056 391 L HA -0.069 4.271 4.340 0.000 0.000 0.207 391 L C 2.440 179.282 176.870 -0.046 0.000 1.078 391 L CA 2.478 57.222 54.840 -0.159 0.000 0.749 391 L CB -1.338 40.587 42.059 -0.222 0.000 0.901 391 L HN 0.530 nan 8.230 nan 0.000 0.433 392 M N -0.812 118.753 119.600 -0.058 0.000 2.073 392 M HA -0.259 4.221 4.480 0.000 0.000 0.258 392 M C 1.828 178.162 176.300 0.056 0.000 1.070 392 M CA 2.248 57.558 55.300 0.016 0.000 1.103 392 M CB -0.429 32.164 32.600 -0.012 0.000 1.321 392 M HN 0.162 nan 8.290 nan 0.000 0.405 393 D N 0.375 120.780 120.400 0.008 0.000 2.104 393 D HA -0.162 4.478 4.640 0.000 0.000 0.194 393 D C 2.014 178.407 176.300 0.155 0.000 0.994 393 D CA 1.515 55.531 54.000 0.027 0.000 0.830 393 D CB -0.412 40.344 40.800 -0.074 0.000 0.959 393 D HN 0.369 nan 8.370 nan 0.000 0.452 394 L N 0.606 121.942 121.223 0.188 0.000 2.093 394 L HA -0.155 4.185 4.340 0.000 0.000 0.208 394 L C 2.215 179.238 176.870 0.255 0.000 1.085 394 L CA 1.614 56.598 54.840 0.240 0.000 0.755 394 L CB -0.667 41.465 42.059 0.123 0.000 0.904 394 L HN 0.061 nan 8.230 nan 0.000 0.435 395 H N -0.621 118.521 119.070 0.119 0.000 2.290 395 H HA -0.163 4.393 4.556 0.000 0.000 0.298 395 H C 2.149 177.567 175.328 0.150 0.000 1.087 395 H CA 2.027 58.163 56.048 0.147 0.000 1.291 395 H CB 0.024 29.834 29.762 0.079 0.000 1.369 395 H HN 0.356 nan 8.280 nan 0.000 0.492 396 Q N -0.503 119.350 119.800 0.088 0.000 2.096 396 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 396 Q C 2.403 178.456 176.000 0.089 0.000 0.982 396 Q CA 1.864 57.671 55.803 0.006 0.000 0.850 396 Q CB -0.699 28.051 28.738 0.020 0.000 0.901 396 Q HN 0.495 nan 8.270 nan 0.000 0.422 397 T N 0.909 115.565 114.554 0.169 0.000 2.746 397 T HA -0.154 4.196 4.350 0.000 0.000 0.267 397 T C 1.536 176.356 174.700 0.200 0.000 1.039 397 T CA 1.048 63.257 62.100 0.183 0.000 1.142 397 T CB -0.356 68.636 68.868 0.208 0.000 0.866 397 T HN 0.246 nan 8.240 nan 0.000 0.444 398 Y N 1.898 122.236 120.300 0.064 0.000 2.097 398 Y HA -0.093 4.458 4.550 0.000 0.000 0.282 398 Y C 2.123 178.082 175.900 0.098 0.000 1.152 398 Y CA 0.811 58.968 58.100 0.095 0.000 1.136 398 Y CB -1.018 37.538 38.460 0.161 0.000 0.975 398 Y HN 0.174 nan 8.280 nan 0.000 0.498 399 L N -0.273 121.024 121.223 0.123 0.000 2.013 399 L HA -0.291 4.049 4.340 0.000 0.000 0.212 399 L C 2.188 179.085 176.870 0.044 0.000 1.073 399 L CA 2.137 56.962 54.840 -0.025 0.000 0.753 399 L CB -0.473 41.510 42.059 -0.126 0.000 0.890 399 L HN 0.070 nan 8.230 nan 0.000 0.432 400 K N -0.579 119.873 120.400 0.086 0.000 2.426 400 K HA 0.124 4.444 4.320 0.000 0.000 0.193 400 K C 1.995 178.688 176.600 0.156 0.000 1.028 400 K CA 0.538 56.885 56.287 0.099 0.000 1.047 400 K CB 0.037 32.591 32.500 0.090 0.000 0.821 400 K HN 0.216 nan 8.250 nan 0.000 0.513 401 A N 2.328 125.264 122.820 0.194 0.000 1.940 401 A HA -0.162 4.158 4.320 0.000 0.000 0.221 401 A C -0.558 177.152 177.584 0.211 0.000 1.190 401 A CA 1.585 53.754 52.037 0.220 0.000 0.647 401 A CB -1.477 17.703 19.000 0.300 0.000 0.821 401 A HN 0.172 nan 8.150 nan 0.000 0.457 402 P HA -0.103 nan 4.420 nan 0.000 0.220 402 P C 1.022 178.395 177.300 0.121 0.000 1.148 402 P CA 1.354 64.536 63.100 0.137 0.000 0.803 402 P CB -0.002 31.758 31.700 0.100 0.000 0.782 403 Q N -3.002 116.871 119.800 0.121 0.000 2.319 403 Q HA 0.035 4.375 4.340 0.000 0.000 0.209 403 Q C 0.758 176.823 176.000 0.108 0.000 0.884 403 Q CA -0.062 55.797 55.803 0.093 0.000 0.938 403 Q CB -0.317 28.455 28.738 0.058 0.000 1.098 403 Q HN 0.353 nan 8.270 nan 0.000 0.517 404 H N 0.047 119.154 119.070 0.062 0.000 2.972 404 H HA 0.027 4.583 4.556 0.000 0.000 0.343 404 H C 0.904 176.266 175.328 0.057 0.000 1.054 404 H CA 0.809 56.892 56.048 0.058 0.000 1.412 404 H CB 1.095 30.896 29.762 0.066 0.000 1.385 404 H HN 0.281 nan 8.280 nan 0.000 0.600 405 A N 4.621 127.460 122.820 0.032 0.000 2.076 405 A HA -0.174 4.146 4.320 0.000 0.000 0.220 405 A C 0.959 178.688 177.584 0.240 0.000 1.160 405 A CA 1.106 53.210 52.037 0.111 0.000 0.653 405 A CB -0.004 19.004 19.000 0.014 0.000 0.801 405 A HN 0.668 nan 8.150 nan 0.000 0.455 406 Q N -1.178 118.906 119.800 0.473 0.000 2.347 406 Q HA 0.508 4.848 4.340 0.000 0.000 0.262 406 Q C 0.207 176.294 176.000 0.146 0.000 0.980 406 Q CA -0.138 55.811 55.803 0.242 0.000 0.867 406 Q CB 1.663 30.493 28.738 0.154 0.000 1.242 406 Q HN 0.292 nan 8.270 nan 0.000 0.453 407 Q N 0.040 119.917 119.800 0.127 0.000 2.316 407 Q HA 0.186 4.526 4.340 0.000 0.000 0.235 407 Q C 1.057 177.127 176.000 0.117 0.000 0.863 407 Q CA 0.467 56.343 55.803 0.121 0.000 0.939 407 Q CB 0.718 29.524 28.738 0.112 0.000 1.108 407 Q HN 0.651 nan 8.270 nan 0.000 0.522 408 S N 0.640 116.403 115.700 0.104 0.000 2.387 408 S HA -0.161 4.309 4.470 0.000 0.000 0.230 408 S C 1.744 176.420 174.600 0.126 0.000 1.035 408 S CA 1.314 59.574 58.200 0.100 0.000 1.014 408 S CB -0.286 62.966 63.200 0.086 0.000 0.836 408 S HN 0.401 nan 8.310 nan 0.000 0.466 409 I N 1.180 121.839 120.570 0.148 0.000 2.252 409 I HA -0.158 4.012 4.170 0.000 0.000 0.245 409 I C 2.708 179.065 176.117 0.400 0.000 1.102 409 I CA 1.109 62.563 61.300 0.257 0.000 1.385 409 I CB -0.530 37.568 38.000 0.163 0.000 1.064 409 I HN 0.225 nan 8.210 nan 0.000 0.414 410 R N 0.940 121.638 120.500 0.330 0.000 2.073 410 R HA -0.145 4.196 4.340 0.000 0.000 0.234 410 R C 2.187 178.561 176.300 0.124 0.000 1.134 410 R CA 1.221 57.460 56.100 0.231 0.000 0.952 410 R CB -0.345 30.074 30.300 0.198 0.000 0.850 410 R HN 0.420 nan 8.270 nan 0.000 0.433 411 E N 0.847 121.120 120.200 0.121 0.000 2.118 411 E HA -0.213 4.137 4.350 0.000 0.000 0.195 411 E C 1.897 178.547 176.600 0.083 0.000 0.992 411 E CA 0.998 57.449 56.400 0.085 0.000 0.804 411 E CB -0.086 29.658 29.700 0.075 0.000 0.741 411 E HN 0.315 nan 8.360 nan 0.000 0.458 412 K N 0.139 120.604 120.400 0.108 0.000 2.025 412 K HA -0.146 4.174 4.320 0.000 0.000 0.207 412 K C 1.233 177.837 176.600 0.007 0.000 1.049 412 K CA 1.099 57.416 56.287 0.049 0.000 0.933 412 K CB -0.111 32.397 32.500 0.014 0.000 0.714 412 K HN 0.070 nan 8.250 nan 0.000 0.438 413 Y N 0.746 121.036 120.300 -0.018 0.000 2.495 413 Y HA 0.131 4.681 4.550 0.000 0.000 0.293 413 Y C 1.488 177.366 175.900 -0.037 0.000 1.186 413 Y CA 0.131 58.199 58.100 -0.053 0.000 1.266 413 Y CB 0.446 38.748 38.460 -0.264 0.000 1.101 413 Y HN 0.040 nan 8.280 nan 0.000 0.517 414 K N -0.079 120.376 120.400 0.091 0.000 2.137 414 K HA -0.046 4.274 4.320 0.000 0.000 0.202 414 K C 1.038 177.668 176.600 0.049 0.000 1.052 414 K CA 0.066 56.383 56.287 0.049 0.000 0.961 414 K CB 0.116 32.635 32.500 0.033 0.000 0.741 414 K HN 0.163 nan 8.250 nan 0.000 0.452 415 N N 0.147 118.880 118.700 0.055 0.000 2.307 415 N HA -0.102 4.638 4.740 0.000 0.000 0.230 415 N C 1.014 176.497 175.510 -0.046 0.000 1.297 415 N CA 0.642 53.691 53.050 -0.002 0.000 0.884 415 N CB 1.039 39.511 38.487 -0.026 0.000 1.115 415 N HN 0.136 nan 8.380 nan 0.000 0.436 416 S N 1.815 117.450 115.700 -0.108 0.000 2.383 416 S HA -0.155 4.315 4.470 0.000 0.000 0.229 416 S C 1.734 176.129 174.600 -0.343 0.000 1.030 416 S CA 1.038 59.127 58.200 -0.184 0.000 1.002 416 S CB -0.160 62.943 63.200 -0.162 0.000 0.829 416 S HN 0.631 nan 8.310 nan 0.000 0.467 417 K N 0.150 120.333 120.400 -0.362 0.000 2.077 417 K HA -0.169 4.151 4.320 0.000 0.000 0.213 417 K C 0.479 176.686 176.600 -0.656 0.000 1.051 417 K CA 1.845 57.785 56.287 -0.578 0.000 0.929 417 K CB -0.282 31.763 32.500 -0.758 0.000 0.715 417 K HN 0.640 nan 8.250 nan 0.000 0.451 418 Y N -0.200 120.025 120.300 -0.125 0.000 2.708 418 Y HA 0.146 4.696 4.550 0.000 0.000 0.287 418 Y C -0.451 175.556 175.900 0.178 0.000 1.145 418 Y CA -0.373 57.763 58.100 0.060 0.000 1.249 418 Y CB -0.324 38.122 38.460 -0.024 0.000 1.152 418 Y HN 0.197 nan 8.280 nan 0.000 0.532 419 H N -1.205 117.917 119.070 0.086 0.000 2.731 419 H HA -0.187 4.369 4.556 0.000 0.000 0.305 419 H C 1.672 177.041 175.328 0.069 0.000 1.132 419 H CA 0.672 56.757 56.048 0.062 0.000 1.148 419 H CB -1.482 28.315 29.762 0.059 0.000 1.379 419 H HN 0.614 nan 8.280 nan 0.000 0.398 420 G N -0.217 108.666 108.800 0.138 0.000 2.390 420 G HA2 -0.296 3.664 3.960 0.000 0.000 0.299 420 G HA3 -0.296 3.664 3.960 0.000 0.000 0.299 420 G C 1.177 176.122 174.900 0.075 0.000 1.002 420 G CA 1.070 46.224 45.100 0.090 0.000 0.979 420 G HN 1.097 nan 8.290 nan 0.000 0.513 421 V N -2.023 117.951 119.914 0.100 0.000 2.970 421 V HA 0.005 4.125 4.120 0.000 0.000 0.260 421 V C 2.547 178.573 176.094 -0.113 0.000 1.100 421 V CA 2.305 64.629 62.300 0.041 0.000 1.122 421 V CB -0.167 31.714 31.823 0.097 0.000 0.721 421 V HN 1.127 nan 8.190 nan 0.000 0.483 422 S N 0.174 115.699 115.700 -0.291 0.000 2.527 422 S HA 0.168 4.638 4.470 0.000 0.000 0.222 422 S C 1.619 176.135 174.600 -0.139 0.000 0.985 422 S CA 0.769 58.665 58.200 -0.508 0.000 0.921 422 S CB -0.513 62.182 63.200 -0.840 0.000 0.772 422 S HN 0.585 nan 8.310 nan 0.000 0.529 423 L N 0.962 122.153 121.223 -0.053 0.000 2.509 423 L HA 0.339 4.679 4.340 0.000 0.000 0.222 423 L C 0.883 177.768 176.870 0.026 0.000 1.123 423 L CA -0.007 54.833 54.840 0.000 0.000 0.856 423 L CB -0.324 41.740 42.059 0.008 0.000 0.985 423 L HN 0.262 nan 8.230 nan 0.000 0.456 424 L N 0.052 121.302 121.223 0.045 0.000 2.474 424 L HA 0.044 4.384 4.340 0.000 0.000 0.259 424 L C -0.020 176.888 176.870 0.064 0.000 1.232 424 L CA 0.180 55.061 54.840 0.068 0.000 0.821 424 L CB 0.202 42.325 42.059 0.107 0.000 1.108 424 L HN 0.206 nan 8.230 nan 0.000 0.495 425 N N 1.098 119.815 118.700 0.028 0.000 2.421 425 N HA 0.338 5.078 4.740 0.000 0.000 0.285 425 N C -2.422 173.020 175.510 -0.112 0.000 1.027 425 N CA -1.241 51.784 53.050 -0.041 0.000 0.918 425 N CB 1.313 39.784 38.487 -0.027 0.000 1.152 425 N HN 0.418 nan 8.380 nan 0.000 0.485 426 P HA 0.224 nan 4.420 nan 0.000 0.274 426 P C -2.615 174.626 177.300 -0.100 0.000 1.231 426 P CA -1.009 61.789 63.100 -0.504 0.000 0.790 426 P CB 0.001 31.126 31.700 -0.959 0.000 0.951 427 P HA 0.005 nan 4.420 nan 0.000 0.269 427 P C 1.160 178.578 177.300 0.196 0.000 1.215 427 P CA -0.021 63.173 63.100 0.156 0.000 0.780 427 P CB 0.437 32.296 31.700 0.264 0.000 0.898 428 E N 0.455 120.741 120.200 0.143 0.000 2.047 428 E HA -0.070 4.280 4.350 0.000 0.000 0.191 428 E C 0.175 176.899 176.600 0.205 0.000 0.987 428 E CA 0.986 57.458 56.400 0.119 0.000 0.799 428 E CB -0.360 29.383 29.700 0.072 0.000 0.752 428 E HN 0.550 nan 8.360 nan 0.000 0.449 429 T N -2.751 111.933 114.554 0.217 0.000 2.865 429 T HA 0.465 4.815 4.350 0.000 0.000 0.294 429 T C 0.461 175.199 174.700 0.064 0.000 1.119 429 T CA -0.868 61.360 62.100 0.214 0.000 1.007 429 T CB 1.548 70.484 68.868 0.113 0.000 1.225 429 T HN 0.082 nan 8.240 nan 0.000 0.515 430 L N 0.378 121.535 121.223 -0.111 0.000 2.554 430 L HA 0.356 4.696 4.340 0.000 0.000 0.225 430 L C 0.446 177.115 176.870 -0.336 0.000 1.104 430 L CA -0.059 54.551 54.840 -0.384 0.000 0.866 430 L CB -0.507 41.298 42.059 -0.423 0.000 1.047 430 L HN 0.904 nan 8.230 nan 0.000 0.468 431 N N 0.217 118.848 118.700 -0.116 0.000 2.758 431 N HA -0.188 4.552 4.740 0.000 0.000 0.248 431 N C -0.603 174.860 175.510 -0.078 0.000 1.076 431 N CA 0.053 53.070 53.050 -0.055 0.000 0.696 431 N CB -0.677 37.816 38.487 0.009 0.000 0.979 431 N HN 0.096 nan 8.380 nan 0.000 0.550 432 L N 0.000 121.170 121.223 -0.088 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 432 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502