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 2c5n_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 0.000 175.939 176.094 -0.258 0.000 1.182 175 V CA 0.000 62.108 62.300 -0.321 0.000 1.235 175 V CB 0.000 31.648 31.823 -0.292 0.000 1.184 176 P HA 0.158 nan 4.420 nan 0.000 0.270 176 P C 0.414 177.454 177.300 -0.433 0.000 1.216 176 P CA 0.428 63.209 63.100 -0.531 0.000 0.788 176 P CB 0.461 31.365 31.700 -1.327 0.000 0.883 177 D N -0.890 119.310 120.400 -0.334 0.000 2.352 177 D HA -0.116 4.524 4.640 -0.000 0.000 0.232 177 D C 0.870 177.134 176.300 -0.061 0.000 1.055 177 D CA 0.561 54.480 54.000 -0.134 0.000 0.891 177 D CB -0.936 39.839 40.800 -0.041 0.000 0.897 177 D HN 0.664 nan 8.370 nan 0.000 0.529 178 Y N -3.155 117.190 120.300 0.076 0.000 2.444 178 Y HA 0.359 4.909 4.550 -0.000 0.000 0.249 178 Y C 1.926 177.886 175.900 0.100 0.000 1.134 178 Y CA -0.710 57.430 58.100 0.067 0.000 1.261 178 Y CB -0.603 37.878 38.460 0.036 0.000 1.143 178 Y HN -0.020 nan 8.280 nan 0.000 0.523 179 H N 1.762 120.774 119.070 -0.097 0.000 2.290 179 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 179 H C 1.566 176.969 175.328 0.126 0.000 1.087 179 H CA 2.863 58.933 56.048 0.037 0.000 1.291 179 H CB 0.186 29.918 29.762 -0.051 0.000 1.369 179 H HN 0.526 nan 8.280 nan 0.000 0.492 180 E N -0.274 120.042 120.200 0.193 0.000 2.150 180 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 180 E C 1.757 178.452 176.600 0.158 0.000 0.985 180 E CA 0.952 57.452 56.400 0.165 0.000 0.814 180 E CB 0.077 29.858 29.700 0.135 0.000 0.752 180 E HN 0.564 nan 8.360 nan 0.000 0.466 181 D N 1.118 121.603 120.400 0.142 0.000 2.106 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.191 181 D C 2.007 178.393 176.300 0.144 0.000 0.997 181 D CA 1.031 55.110 54.000 0.132 0.000 0.834 181 D CB -0.251 40.624 40.800 0.124 0.000 0.956 181 D HN 0.184 nan 8.370 nan 0.000 0.448 182 I N 0.474 121.125 120.570 0.135 0.000 2.226 182 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 182 I C 2.502 178.657 176.117 0.064 0.000 1.100 182 I CA 1.044 62.408 61.300 0.106 0.000 1.374 182 I CB -0.285 37.750 38.000 0.059 0.000 1.057 182 I HN 0.178 nan 8.210 nan 0.000 0.413 183 H N 0.760 119.814 119.070 -0.027 0.000 2.357 183 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 183 H C 2.125 177.513 175.328 0.099 0.000 1.082 183 H CA 2.006 58.059 56.048 0.008 0.000 1.342 183 H CB 0.042 29.819 29.762 0.025 0.000 1.389 183 H HN 0.198 nan 8.280 nan 0.000 0.511 184 T N 0.568 115.203 114.554 0.135 0.000 2.720 184 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 184 T C 1.704 176.456 174.700 0.086 0.000 1.037 184 T CA 1.582 63.745 62.100 0.105 0.000 1.144 184 T CB -0.612 68.342 68.868 0.145 0.000 0.864 184 T HN 0.403 nan 8.240 nan 0.000 0.444 185 Y N 1.418 121.708 120.300 -0.017 0.000 2.263 185 Y HA 0.075 4.625 4.550 -0.000 0.000 0.292 185 Y C 1.943 177.820 175.900 -0.038 0.000 1.130 185 Y CA 0.732 58.821 58.100 -0.019 0.000 1.179 185 Y CB -0.504 37.947 38.460 -0.015 0.000 0.998 185 Y HN 0.138 nan 8.280 nan 0.000 0.532 186 L N -0.433 120.696 121.223 -0.156 0.000 2.131 186 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 186 L C 2.508 179.367 176.870 -0.019 0.000 1.092 186 L CA 0.951 55.643 54.840 -0.247 0.000 0.759 186 L CB -0.422 41.353 42.059 -0.473 0.000 0.903 186 L HN 0.056 nan 8.230 nan 0.000 0.435 187 R N 0.061 120.558 120.500 -0.004 0.000 2.115 187 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 187 R C 1.996 178.293 176.300 -0.005 0.000 1.100 187 R CA 0.954 57.077 56.100 0.038 0.000 0.980 187 R CB -0.234 30.030 30.300 -0.059 0.000 0.875 187 R HN 0.507 nan 8.270 nan 0.000 0.445 188 E N -0.283 119.883 120.200 -0.058 0.000 2.046 188 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 188 E C 1.901 178.435 176.600 -0.111 0.000 0.982 188 E CA 0.771 57.136 56.400 -0.059 0.000 0.800 188 E CB 0.068 29.750 29.700 -0.030 0.000 0.756 188 E HN 0.043 nan 8.360 nan 0.000 0.449 189 M N 0.874 120.323 119.600 -0.252 0.000 2.175 189 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 189 M C 2.087 178.332 176.300 -0.091 0.000 1.063 189 M CA 1.464 56.625 55.300 -0.232 0.000 1.119 189 M CB -1.021 31.334 32.600 -0.410 0.000 1.377 189 M HN 0.167 nan 8.290 nan 0.000 0.415 190 E N -0.191 119.993 120.200 -0.026 0.000 2.204 190 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 190 E C 1.710 178.322 176.600 0.021 0.000 0.990 190 E CA 1.350 57.776 56.400 0.043 0.000 0.821 190 E CB -0.582 29.203 29.700 0.141 0.000 0.750 190 E HN 0.291 nan 8.360 nan 0.000 0.477 191 V N 1.044 120.961 119.914 0.005 0.000 2.809 191 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 191 V C 2.007 178.101 176.094 0.000 0.000 1.080 191 V CA 1.772 64.076 62.300 0.007 0.000 1.102 191 V CB -0.349 31.479 31.823 0.009 0.000 0.705 191 V HN 0.237 nan 8.190 nan 0.000 0.475 192 K N -0.927 119.466 120.400 -0.013 0.000 2.262 192 K HA 0.041 4.360 4.320 -0.000 0.000 0.200 192 K C 1.493 178.089 176.600 -0.007 0.000 1.049 192 K CA 0.931 57.211 56.287 -0.012 0.000 0.979 192 K CB -0.014 32.472 32.500 -0.022 0.000 0.773 192 K HN 0.387 nan 8.250 nan 0.000 0.474 193 C N 1.890 121.188 119.300 -0.004 0.000 2.525 193 C HA 0.207 4.667 4.460 -0.000 0.000 0.313 193 C C 0.522 175.528 174.990 0.026 0.000 1.311 193 C CA -0.852 58.172 59.018 0.010 0.000 1.725 193 C CB -1.303 26.444 27.740 0.012 0.000 1.926 193 C HN 0.238 nan 8.230 nan 0.000 0.595 194 K N 2.297 122.712 120.400 0.024 0.000 2.379 194 K HA 0.227 4.547 4.320 -0.000 0.000 0.284 194 K C -2.339 174.283 176.600 0.036 0.000 1.044 194 K CA -0.875 55.432 56.287 0.034 0.000 0.974 194 K CB 0.519 33.035 32.500 0.025 0.000 0.962 194 K HN 0.117 nan 8.250 nan 0.000 0.474 195 P HA 0.017 nan 4.420 nan 0.000 0.272 195 P C -1.292 176.061 177.300 0.089 0.000 1.223 195 P CA -0.396 62.751 63.100 0.078 0.000 0.784 195 P CB 0.513 32.296 31.700 0.140 0.000 0.923 196 K N 1.498 121.960 120.400 0.104 0.000 2.416 196 K HA 0.041 4.361 4.320 -0.000 0.000 0.283 196 K C 0.749 177.419 176.600 0.116 0.000 1.037 196 K CA 0.230 56.573 56.287 0.093 0.000 0.995 196 K CB -0.260 32.290 32.500 0.084 0.000 0.938 196 K HN 0.115 nan 8.250 nan 0.000 0.475 197 V N 3.691 123.624 119.914 0.031 0.000 2.568 197 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 197 V C 1.949 178.023 176.094 -0.035 0.000 1.072 197 V CA 2.168 64.453 62.300 -0.025 0.000 1.084 197 V CB -0.924 30.860 31.823 -0.065 0.000 0.676 197 V HN 0.961 nan 8.190 nan 0.000 0.469 198 G N -0.496 108.312 108.800 0.013 0.000 2.679 198 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.212 198 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.212 198 G C 1.289 176.205 174.900 0.026 0.000 1.137 198 G CA 0.796 45.900 45.100 0.007 0.000 0.787 198 G HN 0.753 nan 8.290 nan 0.000 0.534 199 Y N -0.338 119.948 120.300 -0.024 0.000 2.243 199 Y HA 0.189 4.739 4.550 -0.000 0.000 0.293 199 Y C 2.349 178.242 175.900 -0.012 0.000 1.124 199 Y CA 1.087 59.176 58.100 -0.018 0.000 1.159 199 Y CB -0.454 37.998 38.460 -0.014 0.000 1.008 199 Y HN 0.108 nan 8.280 nan 0.000 0.527 200 M N 2.184 121.610 119.600 -0.289 0.000 2.175 200 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 200 M C 2.155 178.436 176.300 -0.031 0.000 1.063 200 M CA 1.840 57.048 55.300 -0.153 0.000 1.119 200 M CB -0.674 31.748 32.600 -0.296 0.000 1.377 200 M HN 0.509 nan 8.290 nan 0.000 0.415 201 K N -0.778 119.591 120.400 -0.052 0.000 2.365 201 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 201 K C 1.188 177.790 176.600 0.003 0.000 1.045 201 K CA 1.150 57.420 56.287 -0.027 0.000 0.962 201 K CB -0.296 32.179 32.500 -0.041 0.000 0.759 201 K HN 0.352 nan 8.250 nan 0.000 0.469 202 K N 0.661 121.079 120.400 0.029 0.000 2.393 202 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 202 K C 0.101 176.732 176.600 0.051 0.000 1.026 202 K CA -0.046 56.263 56.287 0.036 0.000 1.064 202 K CB 0.458 32.981 32.500 0.039 0.000 0.833 202 K HN 0.118 nan 8.250 nan 0.000 0.521 203 Q N 1.364 121.212 119.800 0.080 0.000 2.323 203 Q HA 0.081 4.421 4.340 -0.000 0.000 0.257 203 Q C -1.935 174.093 176.000 0.047 0.000 1.022 203 Q CA -1.524 54.326 55.803 0.079 0.000 0.919 203 Q CB 1.097 29.912 28.738 0.129 0.000 1.220 203 Q HN 0.017 nan 8.270 nan 0.000 0.427 204 P HA -0.103 nan 4.420 nan 0.000 0.218 204 P C 0.490 177.804 177.300 0.024 0.000 1.149 204 P CA 1.084 64.197 63.100 0.022 0.000 0.817 204 P CB 0.511 32.221 31.700 0.015 0.000 0.785 205 D N -1.345 119.074 120.400 0.032 0.000 2.441 205 D HA 0.128 4.768 4.640 -0.000 0.000 0.210 205 D C 0.654 176.976 176.300 0.038 0.000 1.102 205 D CA -0.085 53.933 54.000 0.030 0.000 0.840 205 D CB 0.245 41.064 40.800 0.031 0.000 0.990 205 D HN 0.164 nan 8.370 nan 0.000 0.505 206 I N -3.704 116.896 120.570 0.051 0.000 2.957 206 I HA 0.649 4.819 4.170 -0.000 0.000 0.310 206 I C -0.314 175.833 176.117 0.051 0.000 1.063 206 I CA -0.755 60.580 61.300 0.059 0.000 1.033 206 I CB 2.394 40.446 38.000 0.087 0.000 1.230 206 I HN -0.357 nan 8.210 nan 0.000 0.447 207 T N 0.822 115.403 114.554 0.044 0.000 2.896 207 T HA 0.342 4.692 4.350 -0.000 0.000 0.297 207 T C 0.503 175.214 174.700 0.018 0.000 1.108 207 T CA -0.539 61.573 62.100 0.019 0.000 1.004 207 T CB 1.658 70.533 68.868 0.012 0.000 1.159 207 T HN 0.828 nan 8.240 nan 0.000 0.499 208 N N 0.723 119.416 118.700 -0.012 0.000 2.184 208 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 208 N C 1.885 177.413 175.510 0.029 0.000 1.011 208 N CA 1.476 54.521 53.050 -0.008 0.000 0.867 208 N CB 0.049 38.517 38.487 -0.031 0.000 0.993 208 N HN 0.403 nan 8.380 nan 0.000 0.433 209 S N 0.242 115.957 115.700 0.025 0.000 2.395 209 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 209 S C 1.844 176.475 174.600 0.052 0.000 1.027 209 S CA 0.551 58.773 58.200 0.037 0.000 0.965 209 S CB -0.039 63.171 63.200 0.017 0.000 0.812 209 S HN 0.200 nan 8.310 nan 0.000 0.482 210 M N 0.849 120.476 119.600 0.046 0.000 2.117 210 M HA -0.090 4.389 4.480 -0.000 0.000 0.262 210 M C 2.508 178.853 176.300 0.074 0.000 1.065 210 M CA 1.570 56.901 55.300 0.052 0.000 1.114 210 M CB -0.393 32.235 32.600 0.048 0.000 1.361 210 M HN 0.324 nan 8.290 nan 0.000 0.408 211 R N 0.581 121.132 120.500 0.084 0.000 2.092 211 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 211 R C 2.128 178.493 176.300 0.108 0.000 1.119 211 R CA 1.478 57.642 56.100 0.107 0.000 0.970 211 R CB -0.206 30.164 30.300 0.117 0.000 0.864 211 R HN 0.347 nan 8.270 nan 0.000 0.440 212 A N 1.056 123.939 122.820 0.105 0.000 1.933 212 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 212 A C 2.120 179.782 177.584 0.130 0.000 1.175 212 A CA 1.234 53.346 52.037 0.125 0.000 0.628 212 A CB -0.389 18.709 19.000 0.163 0.000 0.814 212 A HN 0.361 nan 8.150 nan 0.000 0.444 213 I N -0.975 119.668 120.570 0.121 0.000 2.353 213 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 213 I C 2.410 178.626 176.117 0.164 0.000 1.119 213 I CA 0.949 62.324 61.300 0.125 0.000 1.417 213 I CB -0.177 37.872 38.000 0.082 0.000 1.078 213 I HN 0.424 nan 8.210 nan 0.000 0.421 214 L N 0.595 121.910 121.223 0.153 0.000 1.994 214 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 214 L C 2.397 179.424 176.870 0.261 0.000 1.071 214 L CA 1.908 56.878 54.840 0.218 0.000 0.745 214 L CB -0.557 41.601 42.059 0.166 0.000 0.892 214 L HN -0.042 nan 8.230 nan 0.000 0.431 215 V N 0.368 120.380 119.914 0.164 0.000 2.407 215 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 215 V C 2.469 178.624 176.094 0.102 0.000 1.055 215 V CA 2.107 64.472 62.300 0.108 0.000 1.049 215 V CB -0.960 30.893 31.823 0.051 0.000 0.662 215 V HN 0.660 nan 8.190 nan 0.000 0.455 216 D N -1.313 119.162 120.400 0.126 0.000 2.144 216 D HA -0.252 4.388 4.640 -0.000 0.000 0.199 216 D C 2.016 178.411 176.300 0.158 0.000 0.984 216 D CA 1.520 55.587 54.000 0.112 0.000 0.834 216 D CB -0.010 40.860 40.800 0.116 0.000 0.955 216 D HN 0.626 nan 8.370 nan 0.000 0.465 217 W N 1.580 122.909 121.300 0.048 0.000 2.388 217 W HA -0.069 4.591 4.660 -0.000 0.000 0.294 217 W C 2.080 178.639 176.519 0.067 0.000 1.212 217 W CA 0.866 58.245 57.345 0.057 0.000 1.271 217 W CB -0.438 29.057 29.460 0.058 0.000 1.126 217 W HN -0.063 nan 8.180 nan 0.000 0.535 218 L N -0.156 121.044 121.223 -0.037 0.000 2.141 218 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 218 L C 2.275 179.050 176.870 -0.158 0.000 1.094 218 L CA 1.027 55.738 54.840 -0.215 0.000 0.763 218 L CB -1.186 40.850 42.059 -0.039 0.000 0.908 218 L HN -0.149 nan 8.230 nan 0.000 0.437 219 V N -0.135 119.739 119.914 -0.067 0.000 2.332 219 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 219 V C 2.410 178.475 176.094 -0.047 0.000 1.055 219 V CA 1.789 64.071 62.300 -0.031 0.000 1.038 219 V CB -0.498 31.330 31.823 0.009 0.000 0.651 219 V HN 0.477 nan 8.190 nan 0.000 0.450 220 E N -0.092 120.060 120.200 -0.080 0.000 2.106 220 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 220 E C 2.296 178.818 176.600 -0.130 0.000 0.984 220 E CA 1.353 57.707 56.400 -0.076 0.000 0.806 220 E CB -0.210 29.463 29.700 -0.045 0.000 0.750 220 E HN 0.489 nan 8.360 nan 0.000 0.458 221 V N 1.133 120.878 119.914 -0.282 0.000 2.407 221 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 221 V C 2.412 178.497 176.094 -0.016 0.000 1.055 221 V CA 1.974 64.146 62.300 -0.213 0.000 1.049 221 V CB -1.004 30.545 31.823 -0.456 0.000 0.662 221 V HN 0.369 nan 8.190 nan 0.000 0.455 222 G N -0.336 108.441 108.800 -0.038 0.000 2.446 222 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 222 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 222 G C 1.474 176.401 174.900 0.046 0.000 1.168 222 G CA 0.710 45.829 45.100 0.032 0.000 0.771 222 G HN 0.473 nan 8.290 nan 0.000 0.551 223 E N 0.517 120.727 120.200 0.016 0.000 2.077 223 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 223 E C 2.337 178.916 176.600 -0.034 0.000 0.989 223 E CA 1.397 57.800 56.400 0.006 0.000 0.800 223 E CB -0.283 29.419 29.700 0.004 0.000 0.746 223 E HN 0.738 nan 8.360 nan 0.000 0.452 224 E N -0.436 119.724 120.200 -0.068 0.000 2.208 224 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 224 E C 1.025 177.402 176.600 -0.371 0.000 0.988 224 E CA 0.882 57.160 56.400 -0.204 0.000 0.828 224 E CB -0.147 29.423 29.700 -0.216 0.000 0.763 224 E HN 0.270 nan 8.360 nan 0.000 0.478 225 Y N 0.580 120.844 120.300 -0.060 0.000 2.485 225 Y HA 0.340 4.890 4.550 0.000 0.000 0.260 225 Y C -0.263 175.622 175.900 -0.024 0.000 1.173 225 Y CA -0.139 57.925 58.100 -0.060 0.000 1.252 225 Y CB 0.430 38.823 38.460 -0.112 0.000 1.123 225 Y HN -0.135 nan 8.280 nan 0.000 0.524 226 K N 0.683 121.115 120.400 0.053 0.000 3.148 226 K HA -0.208 4.112 4.320 -0.000 0.000 0.267 226 K C -0.714 175.937 176.600 0.085 0.000 0.996 226 K CA 0.236 56.553 56.287 0.049 0.000 0.737 226 K CB -2.025 30.488 32.500 0.022 0.000 1.308 226 K HN 0.349 nan 8.250 nan 0.000 0.470 227 L N 1.000 122.287 121.223 0.105 0.000 2.439 227 L HA 0.159 4.499 4.340 -0.000 0.000 0.261 227 L C 1.298 178.230 176.870 0.104 0.000 1.153 227 L CA -0.864 54.043 54.840 0.112 0.000 0.808 227 L CB 0.464 42.596 42.059 0.120 0.000 1.126 227 L HN 0.135 nan 8.230 nan 0.000 0.460 228 Q N 1.166 121.028 119.800 0.104 0.000 2.432 228 Q HA 0.004 4.344 4.340 -0.000 0.000 0.264 228 Q C 0.657 176.735 176.000 0.130 0.000 1.035 228 Q CA 0.030 55.899 55.803 0.110 0.000 0.908 228 Q CB 0.383 29.177 28.738 0.095 0.000 1.280 228 Q HN 0.454 nan 8.270 nan 0.000 0.455 229 N N 1.417 120.212 118.700 0.159 0.000 2.223 229 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 229 N C 1.405 177.050 175.510 0.226 0.000 1.016 229 N CA 1.038 54.210 53.050 0.203 0.000 0.863 229 N CB 0.087 38.723 38.487 0.247 0.000 0.983 229 N HN 0.562 nan 8.380 nan 0.000 0.429 230 E N 0.427 120.713 120.200 0.142 0.000 2.150 230 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 230 E C 1.454 178.121 176.600 0.110 0.000 0.985 230 E CA 1.241 57.704 56.400 0.104 0.000 0.814 230 E CB -0.300 29.434 29.700 0.057 0.000 0.752 230 E HN 0.213 nan 8.360 nan 0.000 0.466 231 T N 1.483 116.101 114.554 0.105 0.000 2.720 231 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 231 T C 1.740 176.458 174.700 0.031 0.000 1.037 231 T CA 1.308 63.454 62.100 0.078 0.000 1.144 231 T CB -0.364 68.563 68.868 0.099 0.000 0.864 231 T HN 0.209 nan 8.240 nan 0.000 0.444 232 L N 0.009 121.267 121.223 0.058 0.000 2.017 232 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 232 L C 2.489 179.319 176.870 -0.068 0.000 1.073 232 L CA 1.993 56.828 54.840 -0.009 0.000 0.745 232 L CB -0.418 41.637 42.059 -0.007 0.000 0.894 232 L HN 0.349 nan 8.230 nan 0.000 0.432 233 H N -0.357 118.676 119.070 -0.061 0.000 2.387 233 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 233 H C 2.252 177.474 175.328 -0.178 0.000 1.090 233 H CA 1.804 57.801 56.048 -0.085 0.000 1.332 233 H CB -0.109 29.621 29.762 -0.054 0.000 1.386 233 H HN 0.270 nan 8.280 nan 0.000 0.516 234 L N -0.431 120.716 121.223 -0.126 0.000 2.046 234 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 234 L C 2.680 179.020 176.870 -0.883 0.000 1.077 234 L CA 0.907 55.459 54.840 -0.479 0.000 0.747 234 L CB -0.486 41.332 42.059 -0.402 0.000 0.896 234 L HN 0.349 nan 8.230 nan 0.000 0.432 235 A N -0.453 122.072 122.820 -0.493 0.000 1.902 235 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 235 A C 2.299 179.759 177.584 -0.206 0.000 1.181 235 A CA 1.762 53.594 52.037 -0.341 0.000 0.623 235 A CB -0.737 18.193 19.000 -0.116 0.000 0.818 235 A HN 0.209 nan 8.150 nan 0.000 0.443 236 V N 1.210 121.029 119.914 -0.159 0.000 2.379 236 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 236 V C 2.505 178.580 176.094 -0.031 0.000 1.044 236 V CA 1.915 64.177 62.300 -0.064 0.000 1.036 236 V CB -0.991 30.789 31.823 -0.071 0.000 0.664 236 V HN 0.778 nan 8.190 nan 0.000 0.453 237 N N 0.013 118.662 118.700 -0.085 0.000 2.094 237 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 237 N C 1.933 177.505 175.510 0.102 0.000 1.023 237 N CA 2.026 55.071 53.050 -0.010 0.000 0.857 237 N CB -0.183 38.280 38.487 -0.040 0.000 1.013 237 N HN 0.502 nan 8.380 nan 0.000 0.426 238 Y N 1.299 121.585 120.300 -0.023 0.000 2.163 238 Y HA 0.011 4.561 4.550 0.000 0.000 0.288 238 Y C 2.545 178.440 175.900 -0.008 0.000 1.136 238 Y CA 0.242 58.319 58.100 -0.039 0.000 1.147 238 Y CB -0.871 37.540 38.460 -0.081 0.000 0.987 238 Y HN 0.025 nan 8.280 nan 0.000 0.509 239 I N 0.087 120.744 120.570 0.145 0.000 2.127 239 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 239 I C 1.985 178.147 176.117 0.076 0.000 1.075 239 I CA 1.745 63.101 61.300 0.094 0.000 1.334 239 I CB -0.388 37.655 38.000 0.072 0.000 1.040 239 I HN 0.120 nan 8.210 nan 0.000 0.405 240 D N 0.584 121.029 120.400 0.075 0.000 2.144 240 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 240 D C 2.359 178.593 176.300 -0.110 0.000 0.984 240 D CA 1.175 55.194 54.000 0.031 0.000 0.834 240 D CB -0.193 40.721 40.800 0.190 0.000 0.955 240 D HN 0.286 nan 8.370 nan 0.000 0.465 241 R N -0.641 119.859 120.500 0.001 0.000 2.092 241 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 241 R C 2.197 178.454 176.300 -0.072 0.000 1.119 241 R CA 0.535 56.620 56.100 -0.026 0.000 0.970 241 R CB -0.340 29.977 30.300 0.029 0.000 0.864 241 R HN 0.156 nan 8.270 nan 0.000 0.440 242 F N 1.101 120.960 119.950 -0.152 0.000 2.113 242 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 242 F C 1.677 177.342 175.800 -0.226 0.000 1.103 242 F CA 1.411 59.315 58.000 -0.161 0.000 1.248 242 F CB -0.009 38.918 39.000 -0.122 0.000 0.999 242 F HN -0.102 nan 8.300 nan 0.000 0.475 243 L N -0.650 120.477 121.223 -0.159 0.000 2.465 243 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 243 L C 2.192 178.646 176.870 -0.692 0.000 1.145 243 L CA 0.650 55.234 54.840 -0.427 0.000 0.834 243 L CB -0.706 41.036 42.059 -0.529 0.000 0.944 243 L HN 0.070 nan 8.230 nan 0.000 0.451 244 S N -0.556 114.782 115.700 -0.602 0.000 2.453 244 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 244 S C 1.956 176.433 174.600 -0.206 0.000 1.005 244 S CA 1.366 59.377 58.200 -0.315 0.000 0.949 244 S CB 0.030 63.131 63.200 -0.165 0.000 0.774 244 S HN 0.650 nan 8.310 nan 0.000 0.510 245 S N -0.872 114.661 115.700 -0.278 0.000 2.589 245 S HA 0.380 4.850 4.470 -0.000 0.000 0.235 245 S C 0.277 174.700 174.600 -0.296 0.000 1.051 245 S CA -0.420 57.632 58.200 -0.247 0.000 0.978 245 S CB 0.224 63.284 63.200 -0.234 0.000 0.929 245 S HN 0.126 nan 8.310 nan 0.000 0.523 246 M N 2.718 122.060 119.600 -0.429 0.000 2.181 246 M HA 0.510 4.990 4.480 -0.000 0.000 0.323 246 M C -0.678 175.499 176.300 -0.205 0.000 1.004 246 M CA -0.251 54.806 55.300 -0.406 0.000 0.941 246 M CB 1.227 33.320 32.600 -0.844 0.000 1.579 246 M HN 0.000 nan 8.290 nan 0.000 0.427 247 S N 2.217 117.856 115.700 -0.102 0.000 2.549 247 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 247 S C 0.002 174.614 174.600 0.020 0.000 1.320 247 S CA -0.481 57.705 58.200 -0.024 0.000 1.058 247 S CB 0.579 63.771 63.200 -0.013 0.000 0.882 247 S HN 0.514 nan 8.310 nan 0.000 0.498 248 V N 4.212 124.158 119.914 0.054 0.000 2.733 248 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 248 V C -0.640 175.492 176.094 0.064 0.000 1.084 248 V CA -0.908 61.441 62.300 0.082 0.000 0.905 248 V CB 1.832 33.733 31.823 0.130 0.000 1.010 248 V HN 0.581 nan 8.190 nan 0.000 0.424 249 L N 4.234 125.490 121.223 0.055 0.000 2.439 249 L HA 0.444 4.784 4.340 -0.000 0.000 0.261 249 L C 1.900 178.800 176.870 0.051 0.000 1.153 249 L CA 0.192 55.060 54.840 0.046 0.000 0.808 249 L CB 0.712 42.796 42.059 0.041 0.000 1.126 249 L HN 0.809 nan 8.230 nan 0.000 0.460 250 R N 0.868 121.393 120.500 0.042 0.000 2.152 250 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 250 R C 1.379 177.704 176.300 0.042 0.000 1.117 250 R CA 1.248 57.372 56.100 0.039 0.000 0.981 250 R CB -0.714 29.602 30.300 0.027 0.000 0.870 250 R HN 0.747 nan 8.270 nan 0.000 0.451 251 G N 0.962 109.790 108.800 0.047 0.000 2.598 251 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 251 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 251 G C 1.206 176.190 174.900 0.139 0.000 1.131 251 G CA 0.038 45.177 45.100 0.064 0.000 0.785 251 G HN 0.117 nan 8.290 nan 0.000 0.539 252 K N -0.263 120.199 120.400 0.103 0.000 2.355 252 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 252 K C 1.903 178.515 176.600 0.021 0.000 1.039 252 K CA -0.379 55.956 56.287 0.080 0.000 1.075 252 K CB 0.270 32.792 32.500 0.036 0.000 0.870 252 K HN 0.292 nan 8.250 nan 0.000 0.540 253 L N 2.096 123.349 121.223 0.049 0.000 2.042 253 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 253 L C 2.360 179.240 176.870 0.017 0.000 1.076 253 L CA 1.949 56.810 54.840 0.035 0.000 0.749 253 L CB -0.398 41.694 42.059 0.055 0.000 0.893 253 L HN 0.227 nan 8.230 nan 0.000 0.432 254 Q N -1.250 118.575 119.800 0.042 0.000 2.170 254 Q HA -0.228 4.111 4.340 -0.000 0.000 0.203 254 Q C 2.179 178.177 176.000 -0.004 0.000 0.976 254 Q CA 1.691 57.518 55.803 0.041 0.000 0.858 254 Q CB -0.173 28.558 28.738 -0.011 0.000 0.907 254 Q HN 0.529 nan 8.270 nan 0.000 0.433 255 L N -0.253 120.810 121.223 -0.268 0.000 2.056 255 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 255 L C 2.079 178.752 176.870 -0.330 0.000 1.078 255 L CA 1.264 55.734 54.840 -0.616 0.000 0.749 255 L CB -0.520 40.917 42.059 -1.036 0.000 0.901 255 L HN 0.059 nan 8.230 nan 0.000 0.433 256 V N 0.047 119.800 119.914 -0.268 0.000 2.255 256 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 256 V C 2.598 178.575 176.094 -0.194 0.000 1.051 256 V CA 1.946 64.050 62.300 -0.326 0.000 1.018 256 V CB -1.649 29.985 31.823 -0.315 0.000 0.641 256 V HN 0.608 nan 8.190 nan 0.000 0.445 257 G N -0.834 107.938 108.800 -0.047 0.000 2.422 257 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 257 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 257 G C 1.681 176.651 174.900 0.116 0.000 1.146 257 G CA 1.492 46.635 45.100 0.072 0.000 0.769 257 G HN 0.480 nan 8.290 nan 0.000 0.547 258 T N 1.538 116.180 114.554 0.147 0.000 2.777 258 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 258 T C 2.812 177.471 174.700 -0.069 0.000 1.040 258 T CA 1.409 63.608 62.100 0.166 0.000 1.141 258 T CB -0.298 68.710 68.868 0.234 0.000 0.868 258 T HN 0.360 nan 8.240 nan 0.000 0.444 259 A N 1.369 124.104 122.820 -0.141 0.000 1.930 259 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 259 A C 2.628 180.099 177.584 -0.190 0.000 1.175 259 A CA 1.652 53.560 52.037 -0.214 0.000 0.627 259 A CB -1.008 17.848 19.000 -0.240 0.000 0.815 259 A HN 0.490 nan 8.150 nan 0.000 0.443 260 A N -1.008 121.739 122.820 -0.121 0.000 1.933 260 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 260 A C 2.154 179.747 177.584 0.015 0.000 1.175 260 A CA 2.198 54.238 52.037 0.004 0.000 0.628 260 A CB -0.446 18.578 19.000 0.041 0.000 0.814 260 A HN 0.519 nan 8.150 nan 0.000 0.444 261 M N -0.909 118.658 119.600 -0.055 0.000 2.200 261 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 261 M C 1.829 178.012 176.300 -0.195 0.000 1.066 261 M CA 1.339 56.617 55.300 -0.037 0.000 1.127 261 M CB -0.502 32.148 32.600 0.083 0.000 1.379 261 M HN 0.375 nan 8.290 nan 0.000 0.420 262 L N -0.263 120.614 121.223 -0.577 0.000 2.017 262 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 262 L C 1.990 178.700 176.870 -0.266 0.000 1.073 262 L CA 1.888 56.236 54.840 -0.821 0.000 0.745 262 L CB -0.823 40.664 42.059 -0.954 0.000 0.894 262 L HN 0.390 nan 8.230 nan 0.000 0.432 263 L N -0.487 120.651 121.223 -0.141 0.000 2.017 263 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 263 L C 2.732 179.705 176.870 0.172 0.000 1.073 263 L CA 1.298 56.136 54.840 -0.003 0.000 0.745 263 L CB -1.019 41.003 42.059 -0.063 0.000 0.894 263 L HN 0.407 nan 8.230 nan 0.000 0.432 264 A N -0.513 122.451 122.820 0.241 0.000 1.892 264 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 264 A C 2.506 180.209 177.584 0.198 0.000 1.188 264 A CA 2.339 54.512 52.037 0.226 0.000 0.631 264 A CB -0.764 18.257 19.000 0.034 0.000 0.822 264 A HN 0.402 nan 8.150 nan 0.000 0.447 265 S N -0.368 115.412 115.700 0.134 0.000 2.359 265 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 265 S C 1.972 176.654 174.600 0.136 0.000 1.035 265 S CA 1.744 60.034 58.200 0.151 0.000 1.018 265 S CB -0.278 63.047 63.200 0.208 0.000 0.876 265 S HN 0.629 nan 8.310 nan 0.000 0.448 266 K N -0.026 120.444 120.400 0.118 0.000 2.097 266 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 266 K C 1.860 178.543 176.600 0.139 0.000 1.049 266 K CA 1.378 57.728 56.287 0.106 0.000 0.933 266 K CB -0.266 32.284 32.500 0.083 0.000 0.717 266 K HN 0.336 nan 8.250 nan 0.000 0.442 267 F N 1.449 121.433 119.950 0.056 0.000 2.163 267 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 267 F C 2.156 177.982 175.800 0.043 0.000 1.094 267 F CA 1.484 59.521 58.000 0.062 0.000 1.290 267 F CB 0.234 39.301 39.000 0.113 0.000 1.017 267 F HN -0.065 nan 8.300 nan 0.000 0.483 268 E N -0.209 120.087 120.200 0.159 0.000 2.372 268 E HA 0.065 4.415 4.350 -0.000 0.000 0.201 268 E C 0.227 176.835 176.600 0.014 0.000 0.938 268 E CA 0.085 56.529 56.400 0.073 0.000 0.944 268 E CB 0.019 29.844 29.700 0.209 0.000 0.937 268 E HN 0.200 nan 8.360 nan 0.000 0.495 269 E N 0.762 120.985 120.200 0.038 0.000 2.319 269 E HA 0.093 4.443 4.350 -0.000 0.000 0.268 269 E C 1.352 177.920 176.600 -0.053 0.000 1.050 269 E CA -0.284 56.130 56.400 0.025 0.000 0.878 269 E CB 1.109 30.858 29.700 0.081 0.000 1.066 269 E HN 0.117 nan 8.360 nan 0.000 0.406 270 I N 0.594 121.115 120.570 -0.082 0.000 2.113 270 I HA -0.231 3.939 4.170 -0.000 0.000 0.238 270 I C 0.374 176.222 176.117 -0.449 0.000 1.070 270 I CA 1.563 62.702 61.300 -0.269 0.000 1.332 270 I CB -0.175 37.691 38.000 -0.223 0.000 1.044 270 I HN 0.410 nan 8.210 nan 0.000 0.402 271 Y N 2.305 122.626 120.300 0.037 0.000 2.526 271 Y HA 0.381 4.930 4.550 -0.000 0.000 0.328 271 Y C -1.999 173.940 175.900 0.065 0.000 0.995 271 Y CA -2.731 55.395 58.100 0.044 0.000 1.304 271 Y CB 0.365 38.847 38.460 0.037 0.000 1.096 271 Y HN 0.096 nan 8.280 nan 0.000 0.499 272 P HA 0.290 nan 4.420 nan 0.000 0.276 272 P C -2.650 174.765 177.300 0.191 0.000 1.252 272 P CA -1.564 61.647 63.100 0.186 0.000 0.802 272 P CB 0.732 32.535 31.700 0.173 0.000 1.035 273 P HA 0.192 nan 4.420 nan 0.000 0.272 273 P C -0.150 177.239 177.300 0.149 0.000 1.223 273 P CA 0.022 63.144 63.100 0.037 0.000 0.784 273 P CB 0.370 31.834 31.700 -0.393 0.000 0.923 274 E N 0.021 120.273 120.200 0.087 0.000 2.392 274 E HA 0.022 4.372 4.350 -0.000 0.000 0.259 274 E C 1.137 177.860 176.600 0.204 0.000 1.108 274 E CA -0.495 55.982 56.400 0.128 0.000 0.916 274 E CB 0.420 30.166 29.700 0.077 0.000 0.989 274 E HN 0.091 nan 8.360 nan 0.000 0.432 275 V N 2.025 122.063 119.914 0.207 0.000 2.469 275 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 275 V C 1.926 178.148 176.094 0.214 0.000 1.064 275 V CA 2.299 64.745 62.300 0.243 0.000 1.066 275 V CB -0.762 31.141 31.823 0.132 0.000 0.667 275 V HN 0.820 nan 8.190 nan 0.000 0.461 276 A N -0.569 122.333 122.820 0.137 0.000 2.015 276 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 276 A C 2.193 179.851 177.584 0.124 0.000 1.163 276 A CA 1.341 53.450 52.037 0.121 0.000 0.646 276 A CB -0.288 18.759 19.000 0.079 0.000 0.806 276 A HN 0.534 nan 8.150 nan 0.000 0.448 277 E N -0.581 119.645 120.200 0.045 0.000 2.107 277 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 277 E C 1.553 178.091 176.600 -0.103 0.000 0.982 277 E CA 0.855 57.220 56.400 -0.058 0.000 0.809 277 E CB -0.436 29.053 29.700 -0.352 0.000 0.756 277 E HN 0.718 nan 8.360 nan 0.000 0.459 278 F N 0.680 120.620 119.950 -0.016 0.000 2.234 278 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 278 F C 2.419 178.294 175.800 0.125 0.000 1.087 278 F CA 0.530 58.540 58.000 0.016 0.000 1.340 278 F CB -0.531 38.466 39.000 -0.005 0.000 1.031 278 F HN -0.153 nan 8.300 nan 0.000 0.500 279 V N -0.757 119.331 119.914 0.289 0.000 2.261 279 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 279 V C 2.093 178.330 176.094 0.239 0.000 1.047 279 V CA 1.989 64.437 62.300 0.247 0.000 1.015 279 V CB -0.996 30.947 31.823 0.199 0.000 0.642 279 V HN 0.380 nan 8.190 nan 0.000 0.446 280 Y N 1.681 122.053 120.300 0.120 0.000 2.207 280 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 280 Y C 2.188 178.181 175.900 0.155 0.000 1.156 280 Y CA 2.060 60.228 58.100 0.113 0.000 1.182 280 Y CB -0.250 38.267 38.460 0.096 0.000 0.979 280 Y HN 0.420 nan 8.280 nan 0.000 0.521 281 I N -1.435 119.209 120.570 0.124 0.000 3.444 281 I HA -0.007 4.163 4.170 -0.000 0.000 0.287 281 I C 1.616 177.901 176.117 0.280 0.000 1.302 281 I CA 1.356 62.748 61.300 0.155 0.000 1.368 281 I CB -0.826 37.340 38.000 0.276 0.000 1.048 281 I HN 0.300 nan 8.210 nan 0.000 0.487 282 T N -3.053 111.612 114.554 0.186 0.000 3.129 282 T HA 0.021 4.371 4.350 -0.000 0.000 0.251 282 T C 0.817 175.470 174.700 -0.077 0.000 1.117 282 T CA 0.476 62.636 62.100 0.100 0.000 1.034 282 T CB -0.377 68.606 68.868 0.192 0.000 0.968 282 T HN 0.463 nan 8.240 nan 0.000 0.526 283 D N 1.546 121.878 120.400 -0.113 0.000 2.835 283 D HA -0.141 4.499 4.640 -0.000 0.000 0.230 283 D C -0.399 175.831 176.300 -0.116 0.000 1.130 283 D CA 0.960 54.869 54.000 -0.152 0.000 0.738 283 D CB -2.062 38.653 40.800 -0.141 0.000 1.090 283 D HN 0.512 nan 8.370 nan 0.000 0.433 284 D N -1.903 118.454 120.400 -0.072 0.000 2.792 284 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 284 D C 1.173 177.394 176.300 -0.132 0.000 1.160 284 D CA 1.467 55.438 54.000 -0.048 0.000 0.697 284 D CB -1.351 39.443 40.800 -0.011 0.000 1.070 284 D HN 0.490 nan 8.370 nan 0.000 0.426 285 T N -1.653 112.746 114.554 -0.260 0.000 2.821 285 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 285 T C 0.638 174.939 174.700 -0.664 0.000 1.046 285 T CA 1.135 62.912 62.100 -0.539 0.000 1.139 285 T CB 0.081 68.454 68.868 -0.824 0.000 0.871 285 T HN 0.279 nan 8.240 nan 0.000 0.454 286 Y N 0.604 120.906 120.300 0.002 0.000 2.602 286 Y HA 0.504 5.054 4.550 -0.000 0.000 0.342 286 Y C 0.649 176.568 175.900 0.031 0.000 1.029 286 Y CA -1.919 56.189 58.100 0.014 0.000 1.080 286 Y CB 0.796 39.266 38.460 0.016 0.000 1.284 286 Y HN -0.101 nan 8.280 nan 0.000 0.485 287 T N -2.692 111.988 114.554 0.210 0.000 2.881 287 T HA 0.271 4.621 4.350 -0.000 0.000 0.278 287 T C 1.045 175.822 174.700 0.127 0.000 0.982 287 T CA -0.867 61.312 62.100 0.132 0.000 0.989 287 T CB 1.510 70.433 68.868 0.093 0.000 1.058 287 T HN 0.757 nan 8.240 nan 0.000 0.529 288 K N 0.354 120.814 120.400 0.100 0.000 2.063 288 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 288 K C 2.234 178.869 176.600 0.058 0.000 1.048 288 K CA 1.183 57.521 56.287 0.085 0.000 0.928 288 K CB -0.155 32.390 32.500 0.075 0.000 0.713 288 K HN 0.599 nan 8.250 nan 0.000 0.442 289 K N 0.852 121.282 120.400 0.051 0.000 2.097 289 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 289 K C 2.004 178.619 176.600 0.024 0.000 1.049 289 K CA 1.683 57.990 56.287 0.033 0.000 0.933 289 K CB -0.003 32.515 32.500 0.031 0.000 0.717 289 K HN 0.346 nan 8.250 nan 0.000 0.442 290 Q N 0.043 119.865 119.800 0.037 0.000 2.084 290 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 290 Q C 2.145 178.120 176.000 -0.042 0.000 0.978 290 Q CA 1.539 57.346 55.803 0.007 0.000 0.844 290 Q CB 0.028 28.795 28.738 0.047 0.000 0.898 290 Q HN 0.121 nan 8.270 nan 0.000 0.426 291 V N 0.703 120.607 119.914 -0.017 0.000 2.343 291 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 291 V C 2.061 178.121 176.094 -0.058 0.000 1.051 291 V CA 1.227 63.497 62.300 -0.050 0.000 1.036 291 V CB -0.390 31.441 31.823 0.013 0.000 0.654 291 V HN 0.290 nan 8.190 nan 0.000 0.451 292 L N -0.371 120.838 121.223 -0.024 0.000 2.109 292 L HA -0.020 4.319 4.340 -0.000 0.000 0.207 292 L C 2.544 179.406 176.870 -0.014 0.000 1.086 292 L CA 1.644 56.471 54.840 -0.022 0.000 0.760 292 L CB -1.085 40.971 42.059 -0.006 0.000 0.910 292 L HN 0.250 nan 8.230 nan 0.000 0.437 293 R N -1.506 118.987 120.500 -0.010 0.000 2.081 293 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 293 R C 2.127 178.423 176.300 -0.007 0.000 1.131 293 R CA 1.489 57.595 56.100 0.009 0.000 0.960 293 R CB -0.434 29.869 30.300 0.005 0.000 0.856 293 R HN 0.215 nan 8.270 nan 0.000 0.436 294 M N 1.399 120.958 119.600 -0.069 0.000 2.159 294 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 294 M C 1.981 178.190 176.300 -0.152 0.000 1.063 294 M CA 1.674 56.892 55.300 -0.136 0.000 1.110 294 M CB -0.202 32.267 32.600 -0.218 0.000 1.374 294 M HN 0.097 nan 8.290 nan 0.000 0.411 295 E N -1.287 118.844 120.200 -0.115 0.000 2.051 295 E HA -0.294 4.056 4.350 -0.000 0.000 0.192 295 E C 2.169 178.715 176.600 -0.089 0.000 0.991 295 E CA 1.546 57.873 56.400 -0.123 0.000 0.799 295 E CB -0.514 29.131 29.700 -0.091 0.000 0.748 295 E HN 0.738 nan 8.360 nan 0.000 0.449 296 H N -0.138 118.859 119.070 -0.121 0.000 2.353 296 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 296 H C 2.346 177.610 175.328 -0.107 0.000 1.090 296 H CA 1.454 57.440 56.048 -0.104 0.000 1.327 296 H CB 0.158 29.895 29.762 -0.041 0.000 1.383 296 H HN 0.264 nan 8.280 nan 0.000 0.508 297 L N 0.682 121.861 121.223 -0.073 0.000 2.056 297 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 297 L C 2.403 179.261 176.870 -0.019 0.000 1.078 297 L CA 1.025 55.835 54.840 -0.050 0.000 0.749 297 L CB -0.716 41.372 42.059 0.048 0.000 0.901 297 L HN 0.027 nan 8.230 nan 0.000 0.433 298 V N -0.074 119.776 119.914 -0.107 0.000 2.252 298 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 298 V C 2.632 178.579 176.094 -0.245 0.000 1.056 298 V CA 2.320 64.536 62.300 -0.139 0.000 1.022 298 V CB -0.736 30.899 31.823 -0.312 0.000 0.641 298 V HN 0.458 nan 8.190 nan 0.000 0.445 299 L N -0.153 120.817 121.223 -0.421 0.000 2.013 299 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 299 L C 2.654 179.169 176.870 -0.591 0.000 1.073 299 L CA 2.374 56.777 54.840 -0.728 0.000 0.753 299 L CB -0.635 40.779 42.059 -1.075 0.000 0.890 299 L HN 0.382 nan 8.230 nan 0.000 0.432 300 K N -0.043 120.107 120.400 -0.418 0.000 2.026 300 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 300 K C 1.975 178.490 176.600 -0.142 0.000 1.048 300 K CA 1.628 57.772 56.287 -0.239 0.000 0.929 300 K CB -0.039 32.326 32.500 -0.225 0.000 0.713 300 K HN 0.097 nan 8.250 nan 0.000 0.439 301 V N 1.804 121.655 119.914 -0.105 0.000 2.515 301 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 301 V C 2.099 178.133 176.094 -0.100 0.000 1.058 301 V CA 1.315 63.555 62.300 -0.100 0.000 1.064 301 V CB -0.243 31.512 31.823 -0.112 0.000 0.675 301 V HN 0.346 nan 8.190 nan 0.000 0.461 302 L N 0.755 121.906 121.223 -0.120 0.000 2.599 302 L HA 0.043 4.383 4.340 -0.000 0.000 0.230 302 L C 1.371 178.173 176.870 -0.113 0.000 1.141 302 L CA 0.895 55.652 54.840 -0.139 0.000 0.877 302 L CB -1.056 40.858 42.059 -0.243 0.000 1.009 302 L HN 0.708 nan 8.230 nan 0.000 0.447 303 T N -3.915 110.588 114.554 -0.084 0.000 3.946 303 T HA -0.327 4.022 4.350 -0.000 0.000 0.356 303 T C 0.415 175.202 174.700 0.144 0.000 0.758 303 T CA 0.640 62.760 62.100 0.034 0.000 1.911 303 T CB -2.786 66.098 68.868 0.027 0.000 1.835 303 T HN 0.358 nan 8.240 nan 0.000 0.807 304 F N -1.019 118.863 119.950 -0.114 0.000 3.059 304 F HA -0.180 4.347 4.527 -0.000 0.000 0.290 304 F C 0.678 176.406 175.800 -0.120 0.000 0.786 304 F CA 1.450 59.382 58.000 -0.113 0.000 1.060 304 F CB -1.289 37.673 39.000 -0.064 0.000 1.327 304 F HN 0.515 nan 8.300 nan 0.000 0.409 305 D N 1.786 122.174 120.400 -0.019 0.000 2.517 305 D HA 0.251 4.891 4.640 -0.000 0.000 0.220 305 D C 1.235 177.443 176.300 -0.154 0.000 1.158 305 D CA 0.040 54.012 54.000 -0.047 0.000 0.992 305 D CB 0.311 41.096 40.800 -0.025 0.000 1.058 305 D HN 0.337 nan 8.370 nan 0.000 0.516 306 L N 0.341 121.428 121.223 -0.227 0.000 2.616 306 L HA 0.188 4.528 4.340 -0.000 0.000 0.229 306 L C 1.212 177.769 176.870 -0.523 0.000 1.110 306 L CA 0.065 54.650 54.840 -0.426 0.000 0.884 306 L CB 0.378 42.105 42.059 -0.552 0.000 1.115 306 L HN 0.150 nan 8.230 nan 0.000 0.481 307 A N 1.276 123.883 122.820 -0.355 0.000 3.091 307 A HA 0.585 4.905 4.320 -0.000 0.000 0.264 307 A C 0.593 178.133 177.584 -0.073 0.000 1.673 307 A CA -0.194 51.711 52.037 -0.221 0.000 1.362 307 A CB -0.527 18.554 19.000 0.135 0.000 1.137 307 A HN 0.189 nan 8.150 nan 0.000 0.617 308 A N 2.246 125.022 122.820 -0.073 0.000 2.331 308 A HA 0.693 5.013 4.320 -0.000 0.000 0.283 308 A C -2.633 174.933 177.584 -0.031 0.000 1.142 308 A CA -1.634 50.388 52.037 -0.025 0.000 0.812 308 A CB 0.105 19.119 19.000 0.024 0.000 1.074 308 A HN 0.434 nan 8.150 nan 0.000 0.497 309 P HA 0.278 nan 4.420 nan 0.000 0.271 309 P C 0.069 177.384 177.300 0.025 0.000 1.216 309 P CA 0.227 63.296 63.100 -0.051 0.000 0.776 309 P CB 0.956 32.656 31.700 0.001 0.000 0.881 310 T N -1.963 112.584 114.554 -0.011 0.000 2.888 310 T HA 0.304 4.654 4.350 -0.000 0.000 0.288 310 T C 1.012 175.743 174.700 0.051 0.000 1.063 310 T CA -0.715 61.398 62.100 0.023 0.000 1.010 310 T CB 0.437 69.264 68.868 -0.068 0.000 1.214 310 T HN -0.045 nan 8.240 nan 0.000 0.533 311 V N 1.195 121.118 119.914 0.014 0.000 2.343 311 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 311 V C 2.745 178.739 176.094 -0.166 0.000 1.051 311 V CA 2.217 64.513 62.300 -0.006 0.000 1.036 311 V CB -1.217 30.619 31.823 0.023 0.000 0.654 311 V HN 0.886 nan 8.190 nan 0.000 0.451 312 N N -0.084 118.380 118.700 -0.393 0.000 2.149 312 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 312 N C 1.921 177.245 175.510 -0.312 0.000 1.019 312 N CA 1.539 54.359 53.050 -0.383 0.000 0.857 312 N CB -0.170 38.030 38.487 -0.478 0.000 0.997 312 N HN 0.587 nan 8.380 nan 0.000 0.426 313 Q N -1.345 118.283 119.800 -0.287 0.000 2.079 313 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 313 Q C 1.524 177.242 176.000 -0.469 0.000 0.974 313 Q CA 1.192 56.785 55.803 -0.350 0.000 0.840 313 Q CB -0.157 28.349 28.738 -0.386 0.000 0.898 313 Q HN 0.393 nan 8.270 nan 0.000 0.430 314 F N 0.418 120.142 119.950 -0.376 0.000 2.259 314 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 314 F C 1.941 177.148 175.800 -0.989 0.000 1.088 314 F CA 0.833 58.467 58.000 -0.611 0.000 1.358 314 F CB -0.141 38.538 39.000 -0.536 0.000 1.040 314 F HN 0.015 nan 8.300 nan 0.000 0.505 315 L N -0.739 120.132 121.223 -0.587 0.000 2.056 315 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 315 L C 2.321 178.533 176.870 -1.098 0.000 1.078 315 L CA 1.575 55.951 54.840 -0.775 0.000 0.749 315 L CB -1.014 40.675 42.059 -0.616 0.000 0.901 315 L HN 0.111 nan 8.230 nan 0.000 0.433 316 T N -1.026 113.073 114.554 -0.757 0.000 2.803 316 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 316 T C 1.850 176.409 174.700 -0.234 0.000 1.052 316 T CA 1.104 62.897 62.100 -0.512 0.000 1.136 316 T CB -0.111 68.612 68.868 -0.241 0.000 0.864 316 T HN 0.392 nan 8.240 nan 0.000 0.467 317 Q N -0.315 119.357 119.800 -0.214 0.000 2.083 317 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 317 Q C 2.059 178.189 176.000 0.217 0.000 0.969 317 Q CA 1.042 56.882 55.803 0.061 0.000 0.838 317 Q CB -0.219 28.554 28.738 0.059 0.000 0.900 317 Q HN 0.552 nan 8.270 nan 0.000 0.436 318 Y N -0.335 119.905 120.300 -0.100 0.000 2.274 318 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 318 Y C 2.062 177.881 175.900 -0.136 0.000 1.145 318 Y CA 0.146 58.116 58.100 -0.217 0.000 1.203 318 Y CB -0.667 37.570 38.460 -0.372 0.000 0.984 318 Y HN 0.082 nan 8.280 nan 0.000 0.533 319 F N -0.200 119.700 119.950 -0.082 0.000 2.333 319 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 319 F C 2.046 177.904 175.800 0.096 0.000 1.083 319 F CA 0.452 58.436 58.000 -0.026 0.000 1.395 319 F CB -1.339 37.686 39.000 0.042 0.000 1.056 319 F HN 0.067 nan 8.300 nan 0.000 0.529 320 L N -1.110 120.305 121.223 0.319 0.000 2.456 320 L HA -0.171 4.169 4.340 -0.000 0.000 0.224 320 L C 1.608 178.486 176.870 0.015 0.000 1.148 320 L CA 0.893 55.824 54.840 0.152 0.000 0.825 320 L CB -0.625 41.478 42.059 0.074 0.000 0.937 320 L HN 0.231 nan 8.230 nan 0.000 0.450 321 H N -0.675 118.451 119.070 0.093 0.000 2.505 321 H HA 0.212 4.768 4.556 -0.000 0.000 0.289 321 H C 0.309 175.719 175.328 0.136 0.000 1.052 321 H CA -0.212 55.874 56.048 0.064 0.000 1.156 321 H CB 0.455 30.213 29.762 -0.006 0.000 1.507 321 H HN 0.460 nan 8.280 nan 0.000 0.548 322 Q N 1.825 121.778 119.800 0.255 0.000 2.368 322 Q HA 0.113 4.453 4.340 -0.000 0.000 0.237 322 Q C 0.271 176.329 176.000 0.098 0.000 0.987 322 Q CA -0.127 55.813 55.803 0.228 0.000 0.896 322 Q CB 0.889 29.757 28.738 0.217 0.000 1.241 322 Q HN 0.347 nan 8.270 nan 0.000 0.485 323 Q N 0.959 120.799 119.800 0.066 0.000 2.709 323 Q HA 0.392 4.732 4.340 -0.000 0.000 0.232 323 Q C -2.861 173.146 176.000 0.012 0.000 0.856 323 Q CA -1.605 54.214 55.803 0.026 0.000 0.788 323 Q CB 1.225 29.972 28.738 0.016 0.000 1.386 323 Q HN 0.441 nan 8.270 nan 0.000 0.453 324 P HA 0.579 nan 4.420 nan 0.000 0.321 324 P C -0.540 176.769 177.300 0.015 0.000 1.304 324 P CA -0.469 62.636 63.100 0.007 0.000 0.759 324 P CB 0.665 32.363 31.700 -0.004 0.000 1.385 325 A N 0.552 123.379 122.820 0.011 0.000 2.386 325 A HA 0.333 4.653 4.320 -0.000 0.000 0.248 325 A C 0.305 177.872 177.584 -0.029 0.000 1.082 325 A CA -0.113 51.926 52.037 0.004 0.000 0.789 325 A CB -0.546 18.457 19.000 0.006 0.000 1.025 325 A HN 0.659 nan 8.150 nan 0.000 0.490 326 N N 1.167 119.831 118.700 -0.061 0.000 2.549 326 N HA 0.116 4.856 4.740 -0.000 0.000 0.290 326 N C 0.381 175.801 175.510 -0.151 0.000 1.122 326 N CA -0.474 52.521 53.050 -0.091 0.000 0.885 326 N CB 1.273 39.715 38.487 -0.075 0.000 1.455 326 N HN 0.487 nan 8.380 nan 0.000 0.521 327 C N 2.982 122.163 119.300 -0.197 0.000 2.403 327 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 327 C C 2.335 177.103 174.990 -0.371 0.000 1.248 327 C CA 0.776 59.604 59.018 -0.316 0.000 1.762 327 C CB -0.522 26.890 27.740 -0.547 0.000 2.014 327 C HN 0.717 nan 8.230 nan 0.000 0.486 328 K N 0.525 120.727 120.400 -0.330 0.000 2.057 328 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 328 K C 1.879 178.442 176.600 -0.063 0.000 1.049 328 K CA 1.158 57.343 56.287 -0.170 0.000 0.931 328 K CB -0.338 32.104 32.500 -0.097 0.000 0.714 328 K HN 0.326 nan 8.250 nan 0.000 0.440 329 V N 1.588 121.452 119.914 -0.084 0.000 2.407 329 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 329 V C 1.927 178.003 176.094 -0.029 0.000 1.055 329 V CA 1.810 64.083 62.300 -0.046 0.000 1.049 329 V CB -0.373 31.408 31.823 -0.069 0.000 0.662 329 V HN 0.332 nan 8.190 nan 0.000 0.455 330 E N -0.260 119.841 120.200 -0.165 0.000 2.072 330 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 330 E C 2.455 179.127 176.600 0.121 0.000 0.982 330 E CA 1.354 57.542 56.400 -0.354 0.000 0.803 330 E CB -0.192 29.146 29.700 -0.602 0.000 0.755 330 E HN 0.453 nan 8.360 nan 0.000 0.453 331 S N 0.963 116.771 115.700 0.180 0.000 2.382 331 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 331 S C 1.859 176.639 174.600 0.299 0.000 1.027 331 S CA 0.708 59.131 58.200 0.370 0.000 0.991 331 S CB -0.158 63.323 63.200 0.468 0.000 0.823 331 S HN 0.140 nan 8.310 nan 0.000 0.469 332 L N 1.804 123.139 121.223 0.187 0.000 2.093 332 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 332 L C 2.255 179.213 176.870 0.147 0.000 1.085 332 L CA 1.756 56.683 54.840 0.146 0.000 0.755 332 L CB -1.095 41.021 42.059 0.095 0.000 0.904 332 L HN 0.222 nan 8.230 nan 0.000 0.435 333 A N -0.697 122.254 122.820 0.219 0.000 1.902 333 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 333 A C 2.196 179.914 177.584 0.223 0.000 1.181 333 A CA 1.974 54.187 52.037 0.293 0.000 0.623 333 A CB -0.484 18.873 19.000 0.595 0.000 0.818 333 A HN 0.464 nan 8.150 nan 0.000 0.443 334 M N -1.547 118.215 119.600 0.270 0.000 2.117 334 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 334 M C 2.187 178.439 176.300 -0.080 0.000 1.065 334 M CA 1.417 56.827 55.300 0.183 0.000 1.114 334 M CB -1.353 31.456 32.600 0.348 0.000 1.361 334 M HN 0.592 nan 8.290 nan 0.000 0.408 335 F N 1.566 121.201 119.950 -0.524 0.000 2.102 335 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 335 F C 2.011 177.481 175.800 -0.550 0.000 1.105 335 F CA 1.523 58.871 58.000 -1.087 0.000 1.239 335 F CB -0.581 37.852 39.000 -0.946 0.000 0.991 335 F HN 0.001 nan 8.300 nan 0.000 0.474 336 L N 0.124 121.066 121.223 -0.468 0.000 2.083 336 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 336 L C 2.830 179.457 176.870 -0.405 0.000 1.083 336 L CA 1.269 55.770 54.840 -0.564 0.000 0.752 336 L CB -1.654 40.196 42.059 -0.347 0.000 0.899 336 L HN 0.380 nan 8.230 nan 0.000 0.433 337 G N -0.413 108.261 108.800 -0.211 0.000 2.418 337 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 337 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 337 G C 1.437 176.272 174.900 -0.109 0.000 1.158 337 G CA 0.455 45.492 45.100 -0.104 0.000 0.771 337 G HN 0.396 nan 8.290 nan 0.000 0.545 338 E N 0.015 120.125 120.200 -0.149 0.000 2.110 338 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 338 E C 2.560 178.967 176.600 -0.321 0.000 0.988 338 E CA 0.365 56.638 56.400 -0.211 0.000 0.804 338 E CB -0.186 29.434 29.700 -0.133 0.000 0.745 338 E HN 0.377 nan 8.360 nan 0.000 0.458 339 L N 1.199 122.143 121.223 -0.466 0.000 2.131 339 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 339 L C 2.667 179.290 176.870 -0.410 0.000 1.092 339 L CA 1.276 55.831 54.840 -0.475 0.000 0.759 339 L CB -0.494 41.191 42.059 -0.624 0.000 0.903 339 L HN 0.200 nan 8.230 nan 0.000 0.435 340 S N -0.340 115.054 115.700 -0.509 0.000 2.474 340 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 340 S C 1.798 176.224 174.600 -0.291 0.000 0.997 340 S CA 0.634 58.412 58.200 -0.703 0.000 0.949 340 S CB -0.452 62.245 63.200 -0.839 0.000 0.766 340 S HN 0.422 nan 8.310 nan 0.000 0.517 341 L N 0.420 121.511 121.223 -0.219 0.000 2.291 341 L HA 0.069 4.409 4.340 -0.000 0.000 0.214 341 L C 2.272 179.110 176.870 -0.052 0.000 1.120 341 L CA 0.436 55.197 54.840 -0.131 0.000 0.799 341 L CB -0.435 41.495 42.059 -0.216 0.000 0.925 341 L HN 0.308 nan 8.230 nan 0.000 0.446 342 I N -0.521 120.009 120.570 -0.066 0.000 2.286 342 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 342 I C 0.352 176.520 176.117 0.086 0.000 1.104 342 I CA 1.215 62.508 61.300 -0.011 0.000 1.397 342 I CB -0.506 37.432 38.000 -0.104 0.000 1.072 342 I HN 0.192 nan 8.210 nan 0.000 0.417 343 D N 1.487 121.977 120.400 0.150 0.000 2.472 343 D HA 0.342 4.982 4.640 -0.000 0.000 0.234 343 D C 1.013 177.420 176.300 0.178 0.000 1.088 343 D CA -0.024 54.095 54.000 0.198 0.000 0.882 343 D CB 1.793 42.758 40.800 0.276 0.000 1.037 343 D HN 0.022 nan 8.370 nan 0.000 0.520 344 A N 2.228 125.096 122.820 0.080 0.000 2.172 344 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 344 A C 1.232 178.786 177.584 -0.050 0.000 1.154 344 A CA 0.954 53.005 52.037 0.023 0.000 0.701 344 A CB -0.121 18.846 19.000 -0.056 0.000 0.789 344 A HN 0.412 nan 8.150 nan 0.000 0.465 345 D N -1.633 118.734 120.400 -0.055 0.000 2.369 345 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 345 D C -0.925 175.288 176.300 -0.144 0.000 1.077 345 D CA 0.112 54.048 54.000 -0.106 0.000 0.842 345 D CB -0.366 40.391 40.800 -0.071 0.000 0.947 345 D HN 0.415 nan 8.370 nan 0.000 0.509 346 P HA 0.086 nan 4.420 nan 0.000 0.233 346 P C 0.912 178.007 177.300 -0.342 0.000 1.119 346 P CA 0.319 63.215 63.100 -0.340 0.000 0.951 346 P CB 0.053 31.450 31.700 -0.505 0.000 1.004 347 Y N -0.161 120.148 120.300 0.014 0.000 2.516 347 Y HA 0.054 4.604 4.550 -0.000 0.000 0.291 347 Y C 2.085 177.992 175.900 0.012 0.000 1.131 347 Y CA 0.304 58.458 58.100 0.089 0.000 1.281 347 Y CB -0.909 37.607 38.460 0.094 0.000 1.013 347 Y HN -0.163 nan 8.280 nan 0.000 0.554 348 L N 0.389 121.637 121.223 0.041 0.000 2.450 348 L HA -0.152 4.188 4.340 -0.000 0.000 0.224 348 L C 1.774 178.574 176.870 -0.116 0.000 1.149 348 L CA 1.418 56.254 54.840 -0.007 0.000 0.816 348 L CB -0.494 41.548 42.059 -0.027 0.000 0.932 348 L HN 0.115 nan 8.230 nan 0.000 0.449 349 K N -1.523 118.693 120.400 -0.306 0.000 2.439 349 K HA -0.051 4.269 4.320 -0.000 0.000 0.197 349 K C -0.425 175.895 176.600 -0.468 0.000 1.041 349 K CA 0.496 56.498 56.287 -0.476 0.000 0.970 349 K CB -0.031 32.007 32.500 -0.769 0.000 0.773 349 K HN 0.147 nan 8.250 nan 0.000 0.479 350 Y N 0.656 120.951 120.300 -0.009 0.000 2.409 350 Y HA 0.313 4.863 4.550 -0.000 0.000 0.339 350 Y C 0.389 176.279 175.900 -0.017 0.000 1.033 350 Y CA -1.225 56.862 58.100 -0.023 0.000 1.094 350 Y CB 0.911 39.369 38.460 -0.002 0.000 1.210 350 Y HN -0.210 nan 8.280 nan 0.000 0.456 351 L N 4.816 126.106 121.223 0.111 0.000 2.452 351 L HA 0.171 4.511 4.340 -0.000 0.000 0.267 351 L C -1.366 175.504 176.870 0.000 0.000 1.188 351 L CA -1.551 53.310 54.840 0.035 0.000 0.821 351 L CB 0.713 42.769 42.059 -0.005 0.000 1.102 351 L HN 0.472 nan 8.230 nan 0.000 0.470 352 P HA -0.179 nan 4.420 nan 0.000 0.216 352 P C 1.527 178.719 177.300 -0.181 0.000 1.150 352 P CA 1.386 64.489 63.100 0.005 0.000 0.837 352 P CB 0.062 31.847 31.700 0.142 0.000 0.786 353 S N -1.443 113.899 115.700 -0.597 0.000 2.419 353 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 353 S C 1.910 176.457 174.600 -0.088 0.000 1.019 353 S CA 1.397 59.121 58.200 -0.794 0.000 0.982 353 S CB -1.615 61.009 63.200 -0.959 0.000 0.789 353 S HN -0.004 nan 8.310 nan 0.000 0.490 354 V N 1.648 121.475 119.914 -0.146 0.000 2.426 354 V HA 0.088 4.208 4.120 -0.000 0.000 0.242 354 V C 2.385 178.357 176.094 -0.204 0.000 1.036 354 V CA 1.104 63.245 62.300 -0.264 0.000 1.044 354 V CB -0.623 31.002 31.823 -0.330 0.000 0.688 354 V HN 0.434 nan 8.190 nan 0.000 0.462 355 I N 1.050 121.555 120.570 -0.109 0.000 2.208 355 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 355 I C 2.628 178.732 176.117 -0.022 0.000 1.097 355 I CA 1.692 62.947 61.300 -0.076 0.000 1.363 355 I CB -0.520 37.474 38.000 -0.010 0.000 1.051 355 I HN 0.303 nan 8.210 nan 0.000 0.413 356 A N 0.700 123.545 122.820 0.041 0.000 1.969 356 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 356 A C 2.411 180.210 177.584 0.358 0.000 1.169 356 A CA 1.702 53.832 52.037 0.156 0.000 0.635 356 A CB -1.199 17.838 19.000 0.063 0.000 0.810 356 A HN 0.468 nan 8.150 nan 0.000 0.445 357 G N -0.472 108.472 108.800 0.239 0.000 2.394 357 G HA2 0.072 4.032 3.960 -0.000 0.000 0.214 357 G HA3 0.072 4.032 3.960 -0.000 0.000 0.214 357 G C 1.775 176.550 174.900 -0.209 0.000 1.176 357 G CA 1.269 46.289 45.100 -0.133 0.000 0.786 357 G HN 0.726 nan 8.290 nan 0.000 0.533 358 A N 1.421 124.111 122.820 -0.215 0.000 1.873 358 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 358 A C 2.845 180.458 177.584 0.049 0.000 1.193 358 A CA 2.681 54.636 52.037 -0.137 0.000 0.629 358 A CB -1.014 17.877 19.000 -0.181 0.000 0.826 358 A HN 0.869 nan 8.150 nan 0.000 0.447 359 A N -1.421 121.450 122.820 0.084 0.000 1.883 359 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 359 A C 2.065 179.830 177.584 0.303 0.000 1.186 359 A CA 1.798 53.914 52.037 0.132 0.000 0.624 359 A CB -0.742 18.322 19.000 0.106 0.000 0.822 359 A HN 0.627 nan 8.150 nan 0.000 0.444 360 F N 0.234 120.351 119.950 0.279 0.000 2.075 360 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 360 F C 2.213 178.229 175.800 0.360 0.000 1.113 360 F CA 2.061 60.306 58.000 0.407 0.000 1.218 360 F CB -1.032 38.355 39.000 0.645 0.000 0.984 360 F HN 0.532 nan 8.300 nan 0.000 0.472 361 H N -0.481 118.734 119.070 0.242 0.000 2.319 361 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 361 H C 2.120 177.479 175.328 0.051 0.000 1.097 361 H CA 2.366 58.477 56.048 0.105 0.000 1.285 361 H CB -0.536 29.277 29.762 0.085 0.000 1.368 361 H HN 0.284 nan 8.280 nan 0.000 0.495 362 L N 0.237 121.522 121.223 0.102 0.000 2.083 362 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 362 L C 2.447 179.357 176.870 0.068 0.000 1.083 362 L CA 1.877 56.767 54.840 0.084 0.000 0.752 362 L CB -1.236 40.896 42.059 0.121 0.000 0.899 362 L HN 0.445 nan 8.230 nan 0.000 0.433 363 A N -1.139 121.702 122.820 0.036 0.000 1.873 363 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 363 A C 2.132 179.684 177.584 -0.054 0.000 1.186 363 A CA 1.485 53.535 52.037 0.021 0.000 0.616 363 A CB -0.834 18.210 19.000 0.073 0.000 0.823 363 A HN 0.365 nan 8.150 nan 0.000 0.442 364 L N -1.606 119.506 121.223 -0.184 0.000 2.042 364 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 364 L C 2.313 179.106 176.870 -0.128 0.000 1.076 364 L CA 1.998 56.697 54.840 -0.235 0.000 0.749 364 L CB -1.303 40.520 42.059 -0.394 0.000 0.893 364 L HN 0.613 nan 8.230 nan 0.000 0.432 365 Y N -0.266 119.879 120.300 -0.259 0.000 2.220 365 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 365 Y C 2.511 178.348 175.900 -0.105 0.000 1.129 365 Y CA 1.999 59.962 58.100 -0.228 0.000 1.161 365 Y CB -0.409 37.843 38.460 -0.347 0.000 0.997 365 Y HN 0.131 nan 8.280 nan 0.000 0.522 366 T N -0.505 114.031 114.554 -0.030 0.000 2.708 366 T HA -0.158 4.191 4.350 -0.000 0.000 0.266 366 T C 1.969 176.613 174.700 -0.094 0.000 1.037 366 T CA 1.878 63.957 62.100 -0.034 0.000 1.146 366 T CB -0.623 68.340 68.868 0.158 0.000 0.865 366 T HN 0.184 nan 8.240 nan 0.000 0.435 367 V N 1.327 121.198 119.914 -0.071 0.000 2.500 367 V HA -0.020 4.100 4.120 -0.000 0.000 0.243 367 V C 2.704 178.740 176.094 -0.097 0.000 1.039 367 V CA 1.883 64.145 62.300 -0.064 0.000 1.053 367 V CB -0.383 31.412 31.823 -0.047 0.000 0.695 367 V HN 0.707 nan 8.190 nan 0.000 0.463 368 T N -4.128 110.354 114.554 -0.120 0.000 2.975 368 T HA 0.368 4.718 4.350 -0.000 0.000 0.257 368 T C 1.507 176.125 174.700 -0.136 0.000 1.003 368 T CA 1.064 63.099 62.100 -0.108 0.000 0.932 368 T CB 1.061 69.877 68.868 -0.085 0.000 1.087 368 T HN 0.903 nan 8.240 nan 0.000 0.512 369 G N 1.367 110.037 108.800 -0.216 0.000 2.176 369 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 369 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 369 G C -0.025 174.835 174.900 -0.066 0.000 0.979 369 G CA 0.283 45.221 45.100 -0.269 0.000 0.641 369 G HN 0.715 nan 8.290 nan 0.000 0.530 370 Q N 0.076 119.854 119.800 -0.036 0.000 2.407 370 Q HA 0.698 5.038 4.340 -0.000 0.000 0.214 370 Q C 0.229 176.261 176.000 0.053 0.000 1.043 370 Q CA 0.216 56.031 55.803 0.019 0.000 0.983 370 Q CB 0.987 29.713 28.738 -0.020 0.000 1.211 370 Q HN 0.236 nan 8.270 nan 0.000 0.564 371 S N -0.875 114.875 115.700 0.084 0.000 2.709 371 S HA 0.284 4.753 4.470 -0.000 0.000 0.302 371 S C -1.543 173.244 174.600 0.311 0.000 1.127 371 S CA -0.800 57.515 58.200 0.190 0.000 0.905 371 S CB 0.768 64.135 63.200 0.278 0.000 1.151 371 S HN 0.602 nan 8.310 nan 0.000 0.510 372 W N 5.375 126.915 121.300 0.400 0.000 2.715 372 W HA 0.078 4.738 4.660 -0.000 0.000 0.351 372 W C -2.586 174.011 176.519 0.131 0.000 1.406 372 W CA -0.902 56.587 57.345 0.241 0.000 1.354 372 W CB 0.004 29.534 29.460 0.116 0.000 1.453 372 W HN 0.337 nan 8.180 nan 0.000 0.572 373 P HA -0.005 nan 4.420 nan 0.000 0.275 373 P C 0.593 177.716 177.300 -0.295 0.000 1.228 373 P CA 0.239 63.230 63.100 -0.181 0.000 0.786 373 P CB 1.096 32.744 31.700 -0.087 0.000 0.927 374 E N 2.364 122.485 120.200 -0.133 0.000 2.110 374 E HA -0.306 4.044 4.350 -0.000 0.000 0.225 374 E C 1.874 178.392 176.600 -0.138 0.000 1.063 374 E CA 3.101 59.438 56.400 -0.103 0.000 0.906 374 E CB -0.945 28.729 29.700 -0.043 0.000 0.795 374 E HN 0.529 nan 8.360 nan 0.000 0.479 375 S N -0.133 115.514 115.700 -0.088 0.000 2.402 375 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 375 S C 2.137 176.610 174.600 -0.212 0.000 1.030 375 S CA 1.491 59.661 58.200 -0.050 0.000 1.003 375 S CB -0.487 62.792 63.200 0.133 0.000 0.813 375 S HN 0.287 nan 8.310 nan 0.000 0.477 376 L N 0.486 121.439 121.223 -0.451 0.000 2.095 376 L HA 0.080 4.420 4.340 -0.000 0.000 0.204 376 L C 2.487 179.051 176.870 -0.509 0.000 1.080 376 L CA 0.858 55.238 54.840 -0.766 0.000 0.759 376 L CB -0.513 40.729 42.059 -1.362 0.000 0.914 376 L HN 0.275 nan 8.230 nan 0.000 0.439 377 I N -0.136 120.177 120.570 -0.428 0.000 2.151 377 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 377 I C 2.684 178.770 176.117 -0.053 0.000 1.080 377 I CA 1.564 62.830 61.300 -0.057 0.000 1.339 377 I CB -0.249 37.753 38.000 0.003 0.000 1.039 377 I HN 0.183 nan 8.210 nan 0.000 0.409 378 R N 0.406 120.847 120.500 -0.098 0.000 2.090 378 R HA -0.131 4.209 4.340 -0.000 0.000 0.228 378 R C 2.312 178.557 176.300 -0.092 0.000 1.110 378 R CA 1.088 57.150 56.100 -0.064 0.000 0.973 378 R CB -0.220 30.051 30.300 -0.048 0.000 0.869 378 R HN 0.279 nan 8.270 nan 0.000 0.440 379 K N 0.134 120.436 120.400 -0.164 0.000 2.025 379 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 379 K C 1.718 178.179 176.600 -0.232 0.000 1.049 379 K CA 1.922 58.080 56.287 -0.216 0.000 0.933 379 K CB 0.020 32.315 32.500 -0.342 0.000 0.714 379 K HN 0.289 nan 8.250 nan 0.000 0.438 380 T N -3.865 110.554 114.554 -0.225 0.000 3.044 380 T HA 0.187 4.537 4.350 -0.000 0.000 0.255 380 T C 1.453 175.949 174.700 -0.341 0.000 1.073 380 T CA 0.675 62.632 62.100 -0.239 0.000 1.125 380 T CB 0.164 68.901 68.868 -0.218 0.000 0.908 380 T HN 0.428 nan 8.240 nan 0.000 0.480 381 G N 0.821 109.533 108.800 -0.146 0.000 2.162 381 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 381 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 381 G C -0.290 174.653 174.900 0.071 0.000 0.976 381 G CA 0.191 45.259 45.100 -0.053 0.000 0.655 381 G HN 0.605 nan 8.290 nan 0.000 0.533 382 Y N 2.396 122.790 120.300 0.157 0.000 2.425 382 Y HA 0.514 5.064 4.550 -0.000 0.000 0.347 382 Y C 1.478 177.523 175.900 0.241 0.000 0.976 382 Y CA -0.914 57.266 58.100 0.134 0.000 1.190 382 Y CB 0.220 38.714 38.460 0.057 0.000 1.136 382 Y HN 0.314 nan 8.280 nan 0.000 0.517 383 T N -0.579 114.136 114.554 0.270 0.000 2.748 383 T HA 0.076 4.426 4.350 -0.000 0.000 0.304 383 T C 1.259 176.016 174.700 0.094 0.000 1.041 383 T CA -0.671 61.553 62.100 0.208 0.000 1.033 383 T CB 0.787 69.716 68.868 0.102 0.000 0.995 383 T HN 0.564 nan 8.240 nan 0.000 0.536 384 L N 0.376 121.652 121.223 0.088 0.000 2.083 384 L HA 0.049 4.389 4.340 -0.000 0.000 0.209 384 L C 2.645 179.401 176.870 -0.189 0.000 1.083 384 L CA 2.019 56.777 54.840 -0.137 0.000 0.752 384 L CB -1.138 40.870 42.059 -0.084 0.000 0.899 384 L HN 0.951 nan 8.230 nan 0.000 0.433 385 E N -0.572 119.573 120.200 -0.093 0.000 2.077 385 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 385 E C 2.288 178.818 176.600 -0.117 0.000 0.989 385 E CA 1.449 57.792 56.400 -0.094 0.000 0.800 385 E CB -0.268 29.405 29.700 -0.045 0.000 0.746 385 E HN 0.667 nan 8.360 nan 0.000 0.452 386 S N -0.251 115.387 115.700 -0.104 0.000 2.442 386 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 386 S C 1.818 176.269 174.600 -0.249 0.000 1.007 386 S CA 0.898 59.020 58.200 -0.131 0.000 0.965 386 S CB -0.372 62.785 63.200 -0.072 0.000 0.773 386 S HN 0.351 nan 8.310 nan 0.000 0.504 387 L N 0.682 121.708 121.223 -0.328 0.000 2.554 387 L HA 0.214 4.554 4.340 -0.000 0.000 0.226 387 L C 2.579 179.242 176.870 -0.346 0.000 1.137 387 L CA 0.482 55.062 54.840 -0.434 0.000 0.863 387 L CB -0.301 41.390 42.059 -0.613 0.000 0.985 387 L HN 0.353 nan 8.230 nan 0.000 0.451 388 K N 1.098 121.346 120.400 -0.253 0.000 2.025 388 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 388 K C -0.543 175.964 176.600 -0.155 0.000 1.049 388 K CA 1.140 57.311 56.287 -0.193 0.000 0.933 388 K CB -0.628 31.789 32.500 -0.140 0.000 0.714 388 K HN 0.105 nan 8.250 nan 0.000 0.438 389 P HA -0.210 nan 4.420 nan 0.000 0.215 389 P C 1.615 178.819 177.300 -0.160 0.000 1.163 389 P CA 1.259 64.320 63.100 -0.066 0.000 0.894 389 P CB -0.180 31.529 31.700 0.015 0.000 0.791 390 C N -1.502 117.533 119.300 -0.442 0.000 2.435 390 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 390 C C 2.523 177.311 174.990 -0.336 0.000 1.321 390 C CA 0.317 58.837 59.018 -0.831 0.000 1.752 390 C CB -2.054 25.016 27.740 -1.117 0.000 1.959 390 C HN 0.075 nan 8.230 nan 0.000 0.500 391 L N 0.891 121.968 121.223 -0.244 0.000 2.093 391 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 391 L C 2.422 179.292 176.870 0.001 0.000 1.085 391 L CA 2.003 56.775 54.840 -0.115 0.000 0.755 391 L CB -0.737 41.223 42.059 -0.164 0.000 0.904 391 L HN 0.270 nan 8.230 nan 0.000 0.435 392 M N -1.163 118.429 119.600 -0.012 0.000 2.086 392 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 392 M C 1.940 178.295 176.300 0.091 0.000 1.067 392 M CA 1.532 56.869 55.300 0.061 0.000 1.116 392 M CB -1.295 31.321 32.600 0.026 0.000 1.348 392 M HN 0.233 nan 8.290 nan 0.000 0.407 393 D N 0.574 121.004 120.400 0.049 0.000 2.104 393 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 393 D C 2.072 178.489 176.300 0.195 0.000 0.994 393 D CA 1.087 55.123 54.000 0.061 0.000 0.830 393 D CB -0.273 40.509 40.800 -0.031 0.000 0.959 393 D HN 0.180 nan 8.370 nan 0.000 0.452 394 L N 0.528 121.893 121.223 0.237 0.000 2.131 394 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 394 L C 2.219 179.236 176.870 0.245 0.000 1.092 394 L CA 1.660 56.654 54.840 0.257 0.000 0.759 394 L CB -0.600 41.529 42.059 0.116 0.000 0.903 394 L HN 0.207 nan 8.230 nan 0.000 0.435 395 H N -1.563 117.590 119.070 0.138 0.000 2.357 395 H HA -0.124 4.432 4.556 -0.000 0.000 0.301 395 H C 1.903 177.324 175.328 0.156 0.000 1.082 395 H CA 1.310 57.462 56.048 0.172 0.000 1.342 395 H CB 0.405 30.237 29.762 0.116 0.000 1.389 395 H HN 0.397 nan 8.280 nan 0.000 0.511 396 Q N 0.127 119.915 119.800 -0.021 0.000 2.061 396 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 396 Q C 2.333 178.347 176.000 0.023 0.000 0.984 396 Q CA 1.946 57.706 55.803 -0.072 0.000 0.846 396 Q CB -0.620 28.115 28.738 -0.005 0.000 0.902 396 Q HN 0.494 nan 8.270 nan 0.000 0.421 397 T N 0.864 115.492 114.554 0.125 0.000 2.720 397 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 397 T C 1.559 176.355 174.700 0.160 0.000 1.037 397 T CA 1.284 63.478 62.100 0.156 0.000 1.144 397 T CB -0.384 68.610 68.868 0.211 0.000 0.864 397 T HN 0.268 nan 8.240 nan 0.000 0.444 398 Y N 1.635 121.938 120.300 0.005 0.000 2.200 398 Y HA 0.039 4.589 4.550 -0.000 0.000 0.290 398 Y C 1.996 177.916 175.900 0.034 0.000 1.137 398 Y CA 0.496 58.612 58.100 0.026 0.000 1.163 398 Y CB -0.845 37.670 38.460 0.091 0.000 0.988 398 Y HN 0.170 nan 8.280 nan 0.000 0.518 399 L N -0.191 121.009 121.223 -0.039 0.000 2.046 399 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 399 L C 2.092 178.944 176.870 -0.031 0.000 1.077 399 L CA 1.798 56.556 54.840 -0.137 0.000 0.747 399 L CB -0.401 41.524 42.059 -0.223 0.000 0.896 399 L HN -0.000 nan 8.230 nan 0.000 0.432 400 K N -0.319 120.095 120.400 0.023 0.000 2.487 400 K HA 0.099 4.419 4.320 -0.000 0.000 0.192 400 K C 1.965 178.637 176.600 0.120 0.000 1.027 400 K CA 0.489 56.812 56.287 0.060 0.000 1.054 400 K CB 0.060 32.597 32.500 0.061 0.000 0.824 400 K HN 0.221 nan 8.250 nan 0.000 0.510 401 A N 2.101 125.008 122.820 0.144 0.000 1.940 401 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 401 A C -0.608 177.081 177.584 0.174 0.000 1.176 401 A CA 1.117 53.259 52.037 0.175 0.000 0.631 401 A CB -1.086 18.049 19.000 0.225 0.000 0.814 401 A HN 0.154 nan 8.150 nan 0.000 0.446 402 P HA -0.060 nan 4.420 nan 0.000 0.223 402 P C 0.961 178.324 177.300 0.105 0.000 1.151 402 P CA 1.054 64.224 63.100 0.117 0.000 0.787 402 P CB 0.111 31.861 31.700 0.084 0.000 0.788 403 Q N -2.839 117.023 119.800 0.103 0.000 2.352 403 Q HA 0.071 4.411 4.340 -0.000 0.000 0.212 403 Q C 0.430 176.495 176.000 0.107 0.000 0.888 403 Q CA -0.005 55.848 55.803 0.083 0.000 0.934 403 Q CB -0.733 28.033 28.738 0.047 0.000 1.093 403 Q HN 0.413 nan 8.270 nan 0.000 0.523 404 H N -0.720 118.378 119.070 0.047 0.000 2.948 404 H HA 0.096 4.652 4.556 -0.000 0.000 0.351 404 H C 1.117 176.473 175.328 0.047 0.000 1.079 404 H CA 0.382 56.457 56.048 0.045 0.000 1.407 404 H CB 1.003 30.796 29.762 0.051 0.000 1.373 404 H HN 0.236 nan 8.280 nan 0.000 0.605 405 A N 3.604 126.496 122.820 0.120 0.000 1.969 405 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 405 A C 0.808 178.555 177.584 0.273 0.000 1.169 405 A CA 0.926 53.056 52.037 0.155 0.000 0.635 405 A CB -0.045 18.982 19.000 0.044 0.000 0.810 405 A HN 0.733 nan 8.150 nan 0.000 0.445 406 Q N -0.146 119.976 119.800 0.537 0.000 2.256 406 Q HA 0.445 4.785 4.340 -0.000 0.000 0.254 406 Q C 0.175 176.233 176.000 0.097 0.000 0.916 406 Q CA 0.083 56.018 55.803 0.221 0.000 0.932 406 Q CB 1.322 30.123 28.738 0.104 0.000 1.207 406 Q HN 0.352 nan 8.270 nan 0.000 0.426 407 Q N 0.504 120.360 119.800 0.093 0.000 2.140 407 Q HA 0.202 4.542 4.340 -0.000 0.000 0.227 407 Q C 0.669 176.726 176.000 0.095 0.000 0.798 407 Q CA 0.053 55.911 55.803 0.093 0.000 0.987 407 Q CB 0.900 29.701 28.738 0.105 0.000 1.161 407 Q HN 0.549 nan 8.270 nan 0.000 0.480 408 S N 0.952 116.702 115.700 0.082 0.000 2.399 408 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 408 S C 1.879 176.551 174.600 0.119 0.000 1.022 408 S CA 0.883 59.136 58.200 0.089 0.000 0.983 408 S CB 0.022 63.266 63.200 0.074 0.000 0.803 408 S HN 0.325 nan 8.310 nan 0.000 0.480 409 I N 0.671 121.318 120.570 0.128 0.000 2.286 409 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 409 I C 2.633 178.978 176.117 0.380 0.000 1.104 409 I CA 0.921 62.357 61.300 0.227 0.000 1.397 409 I CB -0.180 37.882 38.000 0.104 0.000 1.072 409 I HN 0.133 nan 8.210 nan 0.000 0.417 410 R N 0.504 121.202 120.500 0.329 0.000 2.075 410 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 410 R C 2.228 178.638 176.300 0.183 0.000 1.126 410 R CA 1.100 57.393 56.100 0.321 0.000 0.963 410 R CB -0.185 30.271 30.300 0.260 0.000 0.858 410 R HN 0.344 nan 8.270 nan 0.000 0.435 411 E N 0.897 121.188 120.200 0.152 0.000 2.038 411 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 411 E C 1.847 178.509 176.600 0.102 0.000 1.000 411 E CA 1.165 57.628 56.400 0.105 0.000 0.803 411 E CB -0.211 29.540 29.700 0.085 0.000 0.750 411 E HN 0.306 nan 8.360 nan 0.000 0.448 412 K N 0.266 120.741 120.400 0.124 0.000 2.063 412 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 412 K C 1.510 178.120 176.600 0.016 0.000 1.048 412 K CA 1.282 57.612 56.287 0.071 0.000 0.928 412 K CB -0.229 32.306 32.500 0.059 0.000 0.713 412 K HN 0.097 nan 8.250 nan 0.000 0.442 413 Y N 0.967 121.269 120.300 0.003 0.000 2.462 413 Y HA 0.109 4.659 4.550 -0.000 0.000 0.293 413 Y C 1.266 177.123 175.900 -0.072 0.000 1.195 413 Y CA 0.345 58.398 58.100 -0.080 0.000 1.276 413 Y CB 0.427 38.705 38.460 -0.304 0.000 1.082 413 Y HN 0.049 nan 8.280 nan 0.000 0.514 414 K N -0.337 120.103 120.400 0.067 0.000 2.361 414 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 414 K C 0.735 177.357 176.600 0.037 0.000 1.039 414 K CA -0.040 56.271 56.287 0.039 0.000 1.001 414 K CB 0.112 32.632 32.500 0.032 0.000 0.795 414 K HN 0.139 nan 8.250 nan 0.000 0.495 415 N N 1.220 119.948 118.700 0.046 0.000 2.416 415 N HA -0.075 4.665 4.740 -0.000 0.000 0.246 415 N C 0.907 176.389 175.510 -0.047 0.000 1.260 415 N CA 0.356 53.402 53.050 -0.006 0.000 0.897 415 N CB 1.137 39.610 38.487 -0.023 0.000 1.110 415 N HN 0.073 nan 8.380 nan 0.000 0.439 416 S N 2.822 118.464 115.700 -0.095 0.000 2.419 416 S HA -0.210 4.259 4.470 -0.000 0.000 0.233 416 S C 1.608 176.023 174.600 -0.309 0.000 1.016 416 S CA 1.306 59.417 58.200 -0.149 0.000 0.974 416 S CB -0.213 62.914 63.200 -0.122 0.000 0.786 416 S HN 0.812 nan 8.310 nan 0.000 0.492 417 K N 0.324 120.510 120.400 -0.357 0.000 2.283 417 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 417 K C 0.477 176.655 176.600 -0.703 0.000 1.048 417 K CA 1.021 56.980 56.287 -0.546 0.000 0.948 417 K CB -0.366 31.784 32.500 -0.584 0.000 0.742 417 K HN 0.518 nan 8.250 nan 0.000 0.458 418 Y N 0.755 120.917 120.300 -0.229 0.000 2.658 418 Y HA 0.245 4.795 4.550 -0.000 0.000 0.276 418 Y C -0.346 175.599 175.900 0.075 0.000 1.167 418 Y CA -0.590 57.478 58.100 -0.053 0.000 1.230 418 Y CB -0.261 38.149 38.460 -0.084 0.000 1.144 418 Y HN 0.165 nan 8.280 nan 0.000 0.529 419 H N -1.377 117.740 119.070 0.078 0.000 2.958 419 H HA -0.195 4.361 4.556 -0.000 0.000 0.274 419 H C 1.702 177.064 175.328 0.056 0.000 1.184 419 H CA 0.811 56.892 56.048 0.055 0.000 1.143 419 H CB -1.517 28.284 29.762 0.065 0.000 1.297 419 H HN 0.632 nan 8.280 nan 0.000 0.356 420 G N -0.140 108.736 108.800 0.127 0.000 2.225 420 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 420 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 420 G C 1.232 176.163 174.900 0.052 0.000 1.024 420 G CA 1.460 46.605 45.100 0.075 0.000 0.784 420 G HN 0.940 nan 8.290 nan 0.000 0.507 421 V N -1.400 118.559 119.914 0.076 0.000 2.720 421 V HA -0.065 4.055 4.120 -0.000 0.000 0.256 421 V C 2.679 178.663 176.094 -0.183 0.000 1.082 421 V CA 2.509 64.808 62.300 -0.002 0.000 1.101 421 V CB -0.655 31.198 31.823 0.050 0.000 0.693 421 V HN 1.186 nan 8.190 nan 0.000 0.479 422 S N 0.455 115.921 115.700 -0.390 0.000 2.507 422 S HA 0.084 4.554 4.470 -0.000 0.000 0.235 422 S C 1.659 176.184 174.600 -0.126 0.000 0.988 422 S CA 1.318 59.168 58.200 -0.583 0.000 0.944 422 S CB -0.676 62.123 63.200 -0.667 0.000 0.762 422 S HN 0.628 nan 8.310 nan 0.000 0.526 423 L N 0.243 121.437 121.223 -0.048 0.000 2.509 423 L HA 0.257 4.597 4.340 -0.000 0.000 0.222 423 L C 0.213 177.104 176.870 0.035 0.000 1.123 423 L CA -0.288 54.559 54.840 0.011 0.000 0.856 423 L CB -0.348 41.720 42.059 0.014 0.000 0.985 423 L HN 0.233 nan 8.230 nan 0.000 0.456 424 L N 0.455 121.710 121.223 0.053 0.000 2.499 424 L HA -0.049 4.291 4.340 -0.000 0.000 0.281 424 L C 0.174 177.090 176.870 0.076 0.000 1.234 424 L CA 0.618 55.505 54.840 0.079 0.000 0.839 424 L CB -0.300 41.832 42.059 0.123 0.000 1.104 424 L HN 0.109 nan 8.230 nan 0.000 0.500 425 N N 2.658 121.377 118.700 0.032 0.000 2.426 425 N HA 0.415 5.155 4.740 -0.000 0.000 0.275 425 N C -2.337 173.125 175.510 -0.079 0.000 1.019 425 N CA -1.050 51.981 53.050 -0.032 0.000 0.941 425 N CB 0.687 39.161 38.487 -0.022 0.000 1.123 425 N HN 0.430 nan 8.380 nan 0.000 0.486 426 P HA 0.211 nan 4.420 nan 0.000 0.272 426 P C -2.547 174.721 177.300 -0.053 0.000 1.230 426 P CA -0.996 61.878 63.100 -0.378 0.000 0.788 426 P CB -0.277 30.937 31.700 -0.810 0.000 0.949 427 P HA 0.076 nan 4.420 nan 0.000 0.269 427 P C 0.794 178.227 177.300 0.221 0.000 1.209 427 P CA 0.085 63.268 63.100 0.139 0.000 0.776 427 P CB 0.584 32.408 31.700 0.206 0.000 0.876 428 E N 0.210 120.504 120.200 0.156 0.000 2.016 428 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 428 E C 0.611 177.369 176.600 0.263 0.000 0.985 428 E CA 1.247 57.746 56.400 0.165 0.000 0.802 428 E CB -0.405 29.348 29.700 0.088 0.000 0.762 428 E HN 0.624 nan 8.360 nan 0.000 0.448 429 T N -2.353 112.297 114.554 0.160 0.000 2.940 429 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 429 T C 0.805 175.477 174.700 -0.047 0.000 1.045 429 T CA -0.823 61.332 62.100 0.092 0.000 1.018 429 T CB 1.567 70.480 68.868 0.074 0.000 1.151 429 T HN -0.014 nan 8.240 nan 0.000 0.529 430 L N 0.176 121.299 121.223 -0.167 0.000 2.515 430 L HA 0.306 4.646 4.340 -0.000 0.000 0.223 430 L C 1.035 177.758 176.870 -0.245 0.000 1.079 430 L CA 0.093 54.758 54.840 -0.291 0.000 0.857 430 L CB -0.224 41.636 42.059 -0.330 0.000 1.050 430 L HN 0.865 nan 8.230 nan 0.000 0.476 431 N N 1.426 120.066 118.700 -0.100 0.000 2.738 431 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 431 N C -0.291 175.170 175.510 -0.082 0.000 1.047 431 N CA 0.515 53.531 53.050 -0.057 0.000 0.707 431 N CB -1.166 37.321 38.487 -0.001 0.000 0.937 431 N HN 0.226 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.169 121.223 -0.090 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 432 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502