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 2wma_1_B 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 0.000 176.123 176.094 0.049 0.000 1.182 175 V CA 0.000 62.323 62.300 0.038 0.000 1.235 175 V CB 0.000 31.847 31.823 0.040 0.000 1.184 176 P HA 0.804 nan 4.420 nan 0.000 0.350 176 P C -0.165 177.227 177.300 0.153 0.000 1.178 176 P CA 0.030 63.142 63.100 0.020 0.000 0.790 176 P CB 2.509 34.098 31.700 -0.185 0.000 1.448 177 D N -4.415 116.064 120.400 0.132 0.000 1.576 177 D HA -0.184 4.503 4.640 0.079 0.000 0.261 177 D C 0.017 176.269 176.300 -0.081 0.000 0.548 177 D CA 0.746 54.750 54.000 0.007 0.000 1.130 177 D CB -0.446 40.292 40.800 -0.104 0.000 1.454 177 D HN 0.308 nan 8.370 nan 0.000 0.804 178 Y N -1.556 118.851 120.300 0.178 0.000 2.727 178 Y HA -0.373 4.225 4.550 0.081 0.000 0.476 178 Y C 1.685 177.694 175.900 0.182 0.000 1.254 178 Y CA 2.579 60.762 58.100 0.139 0.000 2.616 178 Y CB -2.763 35.746 38.460 0.082 0.000 1.052 178 Y HN 0.538 nan 8.280 nan 0.000 0.558 179 H N 0.120 119.296 119.070 0.175 0.000 2.267 179 H HA -0.219 4.384 4.556 0.079 0.000 0.291 179 H C 2.073 177.492 175.328 0.152 0.000 1.094 179 H CA 1.951 58.080 56.048 0.134 0.000 1.227 179 H CB -0.519 29.298 29.762 0.091 0.000 1.351 179 H HN 0.699 nan 8.280 nan 0.000 0.483 180 E N 0.903 120.801 120.200 -0.503 0.000 2.047 180 E HA -0.188 4.209 4.350 0.079 0.000 0.191 180 E C 1.548 178.147 176.600 -0.001 0.000 0.987 180 E CA 1.369 57.559 56.400 -0.350 0.000 0.799 180 E CB 0.014 29.427 29.700 -0.479 0.000 0.752 180 E HN 0.589 nan 8.360 nan 0.000 0.449 181 D N 0.745 121.179 120.400 0.057 0.000 2.106 181 D HA -0.201 4.487 4.640 0.079 0.000 0.191 181 D C 1.973 178.378 176.300 0.175 0.000 0.997 181 D CA 1.564 55.642 54.000 0.129 0.000 0.834 181 D CB -0.208 40.698 40.800 0.177 0.000 0.956 181 D HN 0.268 nan 8.370 nan 0.000 0.448 182 I N -0.211 120.469 120.570 0.183 0.000 2.179 182 I HA -0.293 3.925 4.170 0.079 0.000 0.242 182 I C 2.291 178.508 176.117 0.168 0.000 1.088 182 I CA 1.300 62.706 61.300 0.177 0.000 1.357 182 I CB -0.242 37.834 38.000 0.126 0.000 1.051 182 I HN 0.122 nan 8.210 nan 0.000 0.409 183 H N 0.572 119.686 119.070 0.074 0.000 2.290 183 H HA -0.185 4.419 4.556 0.079 0.000 0.298 183 H C 2.257 177.675 175.328 0.151 0.000 1.087 183 H CA 2.516 58.626 56.048 0.102 0.000 1.291 183 H CB -0.218 29.611 29.762 0.111 0.000 1.369 183 H HN 0.140 nan 8.280 nan 0.000 0.492 184 T N -0.082 114.610 114.554 0.231 0.000 2.665 184 T HA -0.272 4.126 4.350 0.079 0.000 0.268 184 T C 1.610 176.385 174.700 0.126 0.000 1.035 184 T CA 1.730 63.926 62.100 0.159 0.000 1.151 184 T CB -0.763 68.199 68.868 0.157 0.000 0.862 184 T HN 0.439 nan 8.240 nan 0.000 0.438 185 Y N 1.620 121.940 120.300 0.032 0.000 2.181 185 Y HA -0.029 4.568 4.550 0.078 0.000 0.288 185 Y C 2.021 177.926 175.900 0.009 0.000 1.146 185 Y CA 0.949 59.061 58.100 0.020 0.000 1.164 185 Y CB -0.546 37.926 38.460 0.020 0.000 0.982 185 Y HN 0.152 nan 8.280 nan 0.000 0.515 186 L N -0.547 120.590 121.223 -0.144 0.000 2.093 186 L HA -0.195 4.192 4.340 0.079 0.000 0.208 186 L C 2.607 179.476 176.870 -0.002 0.000 1.085 186 L CA 0.910 55.626 54.840 -0.207 0.000 0.755 186 L CB -0.515 41.331 42.059 -0.354 0.000 0.904 186 L HN 0.081 nan 8.230 nan 0.000 0.435 187 R N 0.612 121.130 120.500 0.031 0.000 2.091 187 R HA -0.177 4.210 4.340 0.079 0.000 0.238 187 R C 2.064 178.349 176.300 -0.025 0.000 1.136 187 R CA 1.435 57.542 56.100 0.012 0.000 0.959 187 R CB -0.473 29.773 30.300 -0.090 0.000 0.856 187 R HN 0.509 nan 8.270 nan 0.000 0.437 188 E N -0.327 119.831 120.200 -0.071 0.000 2.072 188 E HA -0.054 4.343 4.350 0.079 0.000 0.190 188 E C 1.995 178.522 176.600 -0.122 0.000 0.982 188 E CA 0.830 57.186 56.400 -0.074 0.000 0.803 188 E CB -0.021 29.655 29.700 -0.039 0.000 0.755 188 E HN 0.079 nan 8.360 nan 0.000 0.453 189 M N 0.598 120.043 119.600 -0.257 0.000 2.229 189 M HA -0.114 4.414 4.480 0.079 0.000 0.264 189 M C 1.977 178.223 176.300 -0.089 0.000 1.063 189 M CA 1.235 56.397 55.300 -0.230 0.000 1.114 189 M CB -0.702 31.655 32.600 -0.405 0.000 1.387 189 M HN 0.151 nan 8.290 nan 0.000 0.420 190 E N 0.272 120.452 120.200 -0.034 0.000 2.068 190 E HA -0.213 4.185 4.350 0.079 0.000 0.207 190 E C 1.941 178.552 176.600 0.017 0.000 1.032 190 E CA 2.150 58.572 56.400 0.038 0.000 0.839 190 E CB 0.061 29.803 29.700 0.070 0.000 0.758 190 E HN 0.298 nan 8.360 nan 0.000 0.457 191 V N 0.700 120.616 119.914 0.003 0.000 2.233 191 V HA -0.282 3.885 4.120 0.079 0.000 0.247 191 V C 2.188 178.282 176.094 0.000 0.000 1.050 191 V CA 2.243 64.546 62.300 0.004 0.000 1.010 191 V CB -0.589 31.236 31.823 0.003 0.000 0.637 191 V HN 0.181 nan 8.190 nan 0.000 0.444 192 K N -0.866 119.526 120.400 -0.012 0.000 2.304 192 K HA -0.204 4.164 4.320 0.079 0.000 0.204 192 K C 1.784 178.382 176.600 -0.003 0.000 1.044 192 K CA 1.907 58.188 56.287 -0.010 0.000 0.932 192 K CB -0.453 32.035 32.500 -0.021 0.000 0.735 192 K HN 0.530 nan 8.250 nan 0.000 0.468 193 C N -0.396 118.904 119.300 0.001 0.000 3.336 193 C HA 0.178 4.686 4.460 0.079 0.000 0.291 193 C C 0.453 175.462 174.990 0.031 0.000 1.363 193 C CA -0.962 58.065 59.018 0.014 0.000 1.737 193 C CB -0.262 27.485 27.740 0.012 0.000 2.274 193 C HN 0.310 nan 8.230 nan 0.000 0.663 194 K N 2.242 122.660 120.400 0.031 0.000 2.451 194 K HA 0.141 4.509 4.320 0.079 0.000 0.280 194 K C -2.197 174.432 176.600 0.047 0.000 1.020 194 K CA -0.673 55.641 56.287 0.044 0.000 1.008 194 K CB 0.429 32.951 32.500 0.036 0.000 0.917 194 K HN 0.110 nan 8.250 nan 0.000 0.478 195 P HA -0.062 nan 4.420 nan 0.000 0.270 195 P C -1.177 176.183 177.300 0.099 0.000 1.227 195 P CA -0.091 63.064 63.100 0.092 0.000 0.788 195 P CB 0.412 32.209 31.700 0.162 0.000 0.926 196 K N 0.939 121.414 120.400 0.125 0.000 2.349 196 K HA 0.096 4.464 4.320 0.079 0.000 0.288 196 K C 0.931 177.618 176.600 0.146 0.000 1.058 196 K CA -0.301 56.056 56.287 0.117 0.000 0.953 196 K CB 0.212 32.781 32.500 0.115 0.000 0.997 196 K HN 0.073 nan 8.250 nan 0.000 0.477 197 V N 4.022 123.968 119.914 0.054 0.000 2.332 197 V HA -0.204 3.964 4.120 0.079 0.000 0.248 197 V C 1.948 178.016 176.094 -0.043 0.000 1.055 197 V CA 2.311 64.609 62.300 -0.004 0.000 1.038 197 V CB -0.562 31.231 31.823 -0.051 0.000 0.651 197 V HN 1.039 nan 8.190 nan 0.000 0.450 198 G N -0.834 107.955 108.800 -0.020 0.000 2.920 198 G HA2 -0.188 3.820 3.960 0.079 0.000 0.208 198 G HA3 -0.188 3.820 3.960 0.079 0.000 0.208 198 G C 1.259 176.128 174.900 -0.051 0.000 1.159 198 G CA 0.490 45.561 45.100 -0.049 0.000 0.784 198 G HN 0.713 nan 8.290 nan 0.000 0.535 199 Y N 0.344 120.639 120.300 -0.009 0.000 2.219 199 Y HA -0.252 4.346 4.550 0.079 0.000 0.283 199 Y C 2.221 178.123 175.900 0.003 0.000 1.191 199 Y CA 1.652 59.750 58.100 -0.002 0.000 1.199 199 Y CB -0.506 37.957 38.460 0.006 0.000 0.972 199 Y HN 0.212 nan 8.280 nan 0.000 0.527 200 M N 0.973 120.360 119.600 -0.355 0.000 2.200 200 M HA -0.029 4.499 4.480 0.079 0.000 0.265 200 M C 1.939 178.207 176.300 -0.054 0.000 1.066 200 M CA 1.610 56.778 55.300 -0.221 0.000 1.127 200 M CB -0.385 32.002 32.600 -0.354 0.000 1.379 200 M HN 0.229 nan 8.290 nan 0.000 0.420 201 K N -0.304 120.057 120.400 -0.065 0.000 2.173 201 K HA -0.206 4.161 4.320 0.079 0.000 0.207 201 K C 1.348 177.952 176.600 0.006 0.000 1.046 201 K CA 1.536 57.806 56.287 -0.028 0.000 0.929 201 K CB -0.120 32.360 32.500 -0.034 0.000 0.720 201 K HN 0.182 nan 8.250 nan 0.000 0.453 202 K N 0.246 120.667 120.400 0.035 0.000 2.404 202 K HA 0.083 4.451 4.320 0.079 0.000 0.194 202 K C -0.092 176.546 176.600 0.064 0.000 1.023 202 K CA 0.279 56.595 56.287 0.047 0.000 1.094 202 K CB 0.652 33.186 32.500 0.056 0.000 0.841 202 K HN -0.004 nan 8.250 nan 0.000 0.523 203 Q N 1.264 121.114 119.800 0.083 0.000 2.456 203 Q HA 0.140 4.528 4.340 0.079 0.000 0.234 203 Q C -1.869 174.166 176.000 0.058 0.000 1.061 203 Q CA -1.778 54.080 55.803 0.092 0.000 0.896 203 Q CB 1.105 29.936 28.738 0.156 0.000 1.233 203 Q HN 0.049 nan 8.270 nan 0.000 0.506 204 P HA -0.201 nan 4.420 nan 0.000 0.214 204 P C 0.636 177.954 177.300 0.031 0.000 1.163 204 P CA 1.418 64.536 63.100 0.029 0.000 0.889 204 P CB 0.511 32.226 31.700 0.025 0.000 0.790 205 D N -0.711 119.713 120.400 0.039 0.000 2.349 205 D HA 0.086 4.773 4.640 0.079 0.000 0.214 205 D C 0.890 177.216 176.300 0.044 0.000 1.063 205 D CA -0.132 53.890 54.000 0.037 0.000 0.847 205 D CB -0.076 40.746 40.800 0.037 0.000 0.933 205 D HN 0.248 nan 8.370 nan 0.000 0.513 206 I N -2.178 118.426 120.570 0.057 0.000 2.892 206 I HA 0.642 4.859 4.170 0.079 0.000 0.306 206 I C -0.716 175.434 176.117 0.054 0.000 1.078 206 I CA -0.830 60.509 61.300 0.065 0.000 1.032 206 I CB 2.288 40.345 38.000 0.095 0.000 1.229 206 I HN -0.181 nan 8.210 nan 0.000 0.435 207 T N -0.935 113.646 114.554 0.045 0.000 2.896 207 T HA 0.356 4.753 4.350 0.079 0.000 0.297 207 T C 0.449 175.159 174.700 0.017 0.000 1.108 207 T CA -0.807 61.303 62.100 0.016 0.000 1.004 207 T CB 1.578 70.451 68.868 0.009 0.000 1.159 207 T HN 0.633 nan 8.240 nan 0.000 0.499 208 N N 0.984 119.672 118.700 -0.019 0.000 2.133 208 N HA -0.160 4.628 4.740 0.079 0.000 0.193 208 N C 1.933 177.463 175.510 0.033 0.000 1.012 208 N CA 1.677 54.720 53.050 -0.012 0.000 0.871 208 N CB -0.648 37.817 38.487 -0.037 0.000 1.011 208 N HN 0.647 nan 8.380 nan 0.000 0.435 209 S N 0.491 116.207 115.700 0.027 0.000 2.356 209 S HA -0.008 4.509 4.470 0.079 0.000 0.223 209 S C 1.897 176.532 174.600 0.059 0.000 1.032 209 S CA 0.986 59.210 58.200 0.040 0.000 1.005 209 S CB -0.034 63.178 63.200 0.020 0.000 0.867 209 S HN 0.273 nan 8.310 nan 0.000 0.449 210 M N 0.560 120.192 119.600 0.054 0.000 2.229 210 M HA -0.027 4.501 4.480 0.079 0.000 0.264 210 M C 2.385 178.736 176.300 0.086 0.000 1.063 210 M CA 1.168 56.505 55.300 0.062 0.000 1.114 210 M CB -0.477 32.155 32.600 0.054 0.000 1.387 210 M HN 0.267 nan 8.290 nan 0.000 0.420 211 R N 1.260 121.819 120.500 0.097 0.000 2.073 211 R HA -0.124 4.263 4.340 0.079 0.000 0.234 211 R C 2.285 178.659 176.300 0.124 0.000 1.134 211 R CA 1.720 57.894 56.100 0.124 0.000 0.952 211 R CB -0.331 30.049 30.300 0.133 0.000 0.850 211 R HN 0.336 nan 8.270 nan 0.000 0.433 212 A N 1.640 124.529 122.820 0.115 0.000 1.873 212 A HA -0.206 4.162 4.320 0.079 0.000 0.218 212 A C 2.224 179.890 177.584 0.136 0.000 1.193 212 A CA 1.871 53.986 52.037 0.129 0.000 0.629 212 A CB -0.731 18.366 19.000 0.162 0.000 0.826 212 A HN 0.418 nan 8.150 nan 0.000 0.447 213 I N -1.052 119.597 120.570 0.130 0.000 2.151 213 I HA -0.293 3.924 4.170 0.079 0.000 0.243 213 I C 2.509 178.739 176.117 0.189 0.000 1.080 213 I CA 1.709 63.091 61.300 0.136 0.000 1.339 213 I CB -0.463 37.592 38.000 0.090 0.000 1.039 213 I HN 0.413 nan 8.210 nan 0.000 0.409 214 L N 0.568 121.901 121.223 0.183 0.000 2.012 214 L HA -0.180 4.207 4.340 0.079 0.000 0.210 214 L C 2.436 179.483 176.870 0.296 0.000 1.073 214 L CA 1.771 56.773 54.840 0.271 0.000 0.748 214 L CB -0.396 41.788 42.059 0.208 0.000 0.891 214 L HN -0.026 nan 8.230 nan 0.000 0.431 215 V N -0.314 119.708 119.914 0.180 0.000 2.343 215 V HA -0.316 3.852 4.120 0.079 0.000 0.247 215 V C 2.276 178.428 176.094 0.097 0.000 1.051 215 V CA 1.983 64.348 62.300 0.108 0.000 1.036 215 V CB -0.869 30.990 31.823 0.060 0.000 0.654 215 V HN 0.585 nan 8.190 nan 0.000 0.451 216 D N -1.037 119.438 120.400 0.126 0.000 2.104 216 D HA -0.284 4.404 4.640 0.079 0.000 0.194 216 D C 1.886 178.285 176.300 0.164 0.000 0.994 216 D CA 1.726 55.796 54.000 0.116 0.000 0.830 216 D CB -0.266 40.611 40.800 0.129 0.000 0.959 216 D HN 0.509 nan 8.370 nan 0.000 0.452 217 W N 0.958 122.288 121.300 0.050 0.000 2.321 217 W HA -0.159 4.555 4.660 0.090 0.000 0.306 217 W C 1.762 178.322 176.519 0.069 0.000 1.217 217 W CA 1.404 58.785 57.345 0.060 0.000 1.257 217 W CB -0.511 28.988 29.460 0.065 0.000 1.145 217 W HN 0.085 nan 8.180 nan 0.000 0.509 218 L N -0.454 120.707 121.223 -0.102 0.000 2.141 218 L HA -0.217 4.170 4.340 0.079 0.000 0.209 218 L C 2.289 179.037 176.870 -0.205 0.000 1.094 218 L CA 1.017 55.678 54.840 -0.299 0.000 0.763 218 L CB -1.105 40.890 42.059 -0.107 0.000 0.908 218 L HN -0.153 nan 8.230 nan 0.000 0.437 219 V N -0.122 119.735 119.914 -0.095 0.000 2.295 219 V HA -0.312 3.856 4.120 0.079 0.000 0.246 219 V C 2.418 178.475 176.094 -0.063 0.000 1.049 219 V CA 1.949 64.218 62.300 -0.051 0.000 1.024 219 V CB -0.385 31.437 31.823 -0.002 0.000 0.648 219 V HN 0.444 nan 8.190 nan 0.000 0.447 220 E N -0.088 120.067 120.200 -0.076 0.000 2.038 220 E HA -0.209 4.188 4.350 0.079 0.000 0.195 220 E C 2.210 178.744 176.600 -0.110 0.000 1.000 220 E CA 1.918 58.282 56.400 -0.061 0.000 0.803 220 E CB -0.192 29.499 29.700 -0.015 0.000 0.750 220 E HN 0.365 nan 8.360 nan 0.000 0.448 221 V N 0.515 120.274 119.914 -0.260 0.000 2.231 221 V HA -0.315 3.853 4.120 0.079 0.000 0.248 221 V C 2.330 178.405 176.094 -0.032 0.000 1.054 221 V CA 2.143 64.322 62.300 -0.201 0.000 1.015 221 V CB -1.314 30.219 31.823 -0.483 0.000 0.638 221 V HN 0.578 nan 8.190 nan 0.000 0.444 222 G N -1.019 107.746 108.800 -0.058 0.000 2.574 222 G HA2 -0.331 3.676 3.960 0.079 0.000 0.220 222 G HA3 -0.331 3.676 3.960 0.079 0.000 0.220 222 G C 1.521 176.444 174.900 0.038 0.000 1.173 222 G CA 1.227 46.336 45.100 0.016 0.000 0.772 222 G HN 0.550 nan 8.290 nan 0.000 0.585 223 E N 0.001 120.203 120.200 0.005 0.000 2.031 223 E HA -0.157 4.241 4.350 0.079 0.000 0.193 223 E C 2.403 178.990 176.600 -0.022 0.000 0.994 223 E CA 1.337 57.740 56.400 0.005 0.000 0.800 223 E CB -0.158 29.537 29.700 -0.008 0.000 0.752 223 E HN 0.479 nan 8.360 nan 0.000 0.447 224 E N 0.318 120.486 120.200 -0.053 0.000 2.068 224 E HA -0.229 4.169 4.350 0.079 0.000 0.207 224 E C 1.499 177.940 176.600 -0.266 0.000 1.032 224 E CA 1.701 58.005 56.400 -0.160 0.000 0.839 224 E CB -0.449 29.153 29.700 -0.163 0.000 0.758 224 E HN 0.334 nan 8.360 nan 0.000 0.457 225 Y N 0.187 120.445 120.300 -0.070 0.000 2.490 225 Y HA 0.246 4.798 4.550 0.003 0.000 0.281 225 Y C 0.251 176.136 175.900 -0.026 0.000 1.174 225 Y CA 0.471 58.531 58.100 -0.066 0.000 1.295 225 Y CB 0.331 38.723 38.460 -0.114 0.000 1.062 225 Y HN -0.049 nan 8.280 nan 0.000 0.522 226 K N 0.724 121.169 120.400 0.075 0.000 3.150 226 K HA -0.202 4.165 4.320 0.079 0.000 0.267 226 K C -0.905 175.758 176.600 0.105 0.000 1.028 226 K CA 0.289 56.617 56.287 0.069 0.000 0.753 226 K CB -1.729 30.793 32.500 0.037 0.000 1.288 226 K HN 0.341 nan 8.250 nan 0.000 0.473 227 L N 1.249 122.543 121.223 0.119 0.000 2.360 227 L HA 0.227 4.614 4.340 0.079 0.000 0.271 227 L C 1.161 178.102 176.870 0.118 0.000 1.057 227 L CA -0.934 53.979 54.840 0.122 0.000 0.803 227 L CB 0.964 43.096 42.059 0.121 0.000 1.207 227 L HN 0.073 nan 8.230 nan 0.000 0.445 228 Q N 1.525 121.395 119.800 0.117 0.000 2.326 228 Q HA -0.067 4.321 4.340 0.079 0.000 0.314 228 Q C 0.582 176.668 176.000 0.142 0.000 1.091 228 Q CA 0.215 56.093 55.803 0.125 0.000 0.974 228 Q CB 0.268 29.069 28.738 0.106 0.000 1.220 228 Q HN 0.490 nan 8.270 nan 0.000 0.398 229 N N 1.958 120.764 118.700 0.178 0.000 2.149 229 N HA -0.195 4.593 4.740 0.079 0.000 0.188 229 N C 1.450 177.116 175.510 0.260 0.000 1.019 229 N CA 1.174 54.361 53.050 0.229 0.000 0.857 229 N CB -0.004 38.649 38.487 0.277 0.000 0.997 229 N HN 0.565 nan 8.380 nan 0.000 0.426 230 E N 0.714 121.002 120.200 0.146 0.000 2.070 230 E HA -0.150 4.247 4.350 0.079 0.000 0.197 230 E C 1.540 178.202 176.600 0.103 0.000 1.004 230 E CA 1.872 58.327 56.400 0.091 0.000 0.805 230 E CB -0.632 29.102 29.700 0.056 0.000 0.744 230 E HN 0.293 nan 8.360 nan 0.000 0.451 231 T N 1.417 116.028 114.554 0.096 0.000 2.699 231 T HA -0.191 4.206 4.350 0.079 0.000 0.268 231 T C 1.811 176.516 174.700 0.008 0.000 1.036 231 T CA 1.355 63.490 62.100 0.060 0.000 1.147 231 T CB -0.395 68.526 68.868 0.088 0.000 0.862 231 T HN 0.179 nan 8.240 nan 0.000 0.446 232 L N -0.100 121.149 121.223 0.045 0.000 2.017 232 L HA -0.172 4.216 4.340 0.079 0.000 0.208 232 L C 2.538 179.351 176.870 -0.095 0.000 1.073 232 L CA 1.921 56.746 54.840 -0.025 0.000 0.745 232 L CB -0.402 41.650 42.059 -0.012 0.000 0.894 232 L HN 0.353 nan 8.230 nan 0.000 0.432 233 H N -0.471 118.558 119.070 -0.069 0.000 2.387 233 H HA -0.183 4.419 4.556 0.077 0.000 0.299 233 H C 2.209 177.424 175.328 -0.188 0.000 1.099 233 H CA 1.789 57.782 56.048 -0.092 0.000 1.315 233 H CB -0.118 29.610 29.762 -0.058 0.000 1.380 233 H HN 0.266 nan 8.280 nan 0.000 0.513 234 L N -0.475 120.656 121.223 -0.154 0.000 2.027 234 L HA -0.156 4.231 4.340 0.079 0.000 0.206 234 L C 2.752 179.061 176.870 -0.936 0.000 1.074 234 L CA 0.869 55.397 54.840 -0.521 0.000 0.745 234 L CB -0.564 41.209 42.059 -0.476 0.000 0.898 234 L HN 0.346 nan 8.230 nan 0.000 0.433 235 A N -0.091 122.391 122.820 -0.563 0.000 1.873 235 A HA -0.202 4.165 4.320 0.079 0.000 0.218 235 A C 2.319 179.770 177.584 -0.223 0.000 1.193 235 A CA 2.245 54.055 52.037 -0.378 0.000 0.629 235 A CB -1.015 17.897 19.000 -0.147 0.000 0.826 235 A HN 0.204 nan 8.150 nan 0.000 0.447 236 V N 1.303 121.119 119.914 -0.163 0.000 2.343 236 V HA -0.287 3.881 4.120 0.079 0.000 0.247 236 V C 2.510 178.590 176.094 -0.023 0.000 1.051 236 V CA 2.101 64.363 62.300 -0.063 0.000 1.036 236 V CB -1.096 30.681 31.823 -0.076 0.000 0.654 236 V HN 0.785 nan 8.190 nan 0.000 0.451 237 N N -0.213 118.440 118.700 -0.079 0.000 2.061 237 N HA -0.246 4.542 4.740 0.079 0.000 0.193 237 N C 1.980 177.569 175.510 0.132 0.000 1.030 237 N CA 2.026 55.079 53.050 0.006 0.000 0.856 237 N CB -0.187 38.280 38.487 -0.033 0.000 1.023 237 N HN 0.488 nan 8.380 nan 0.000 0.424 238 Y N 1.437 121.721 120.300 -0.027 0.000 2.114 238 Y HA -0.096 4.500 4.550 0.076 0.000 0.284 238 Y C 2.591 178.489 175.900 -0.004 0.000 1.143 238 Y CA 0.527 58.606 58.100 -0.035 0.000 1.135 238 Y CB -1.047 37.367 38.460 -0.077 0.000 0.980 238 Y HN 0.041 nan 8.280 nan 0.000 0.499 239 I N 0.151 120.812 120.570 0.152 0.000 2.127 239 I HA -0.323 3.895 4.170 0.079 0.000 0.241 239 I C 2.074 178.223 176.117 0.053 0.000 1.075 239 I CA 1.842 63.194 61.300 0.086 0.000 1.334 239 I CB -0.523 37.521 38.000 0.072 0.000 1.040 239 I HN 0.084 nan 8.210 nan 0.000 0.405 240 D N 0.563 120.997 120.400 0.057 0.000 2.149 240 D HA -0.160 4.527 4.640 0.079 0.000 0.198 240 D C 2.383 178.587 176.300 -0.161 0.000 0.990 240 D CA 1.231 55.227 54.000 -0.006 0.000 0.839 240 D CB -0.219 40.693 40.800 0.187 0.000 0.948 240 D HN 0.292 nan 8.370 nan 0.000 0.460 241 R N -0.732 119.760 120.500 -0.013 0.000 2.073 241 R HA -0.036 4.352 4.340 0.079 0.000 0.229 241 R C 2.266 178.525 176.300 -0.069 0.000 1.120 241 R CA 0.595 56.679 56.100 -0.027 0.000 0.967 241 R CB -0.417 29.908 30.300 0.041 0.000 0.862 241 R HN 0.164 nan 8.270 nan 0.000 0.436 242 F N 1.347 121.207 119.950 -0.150 0.000 2.102 242 F HA -0.160 4.416 4.527 0.083 0.000 0.298 242 F C 1.765 177.432 175.800 -0.222 0.000 1.105 242 F CA 1.445 59.352 58.000 -0.155 0.000 1.239 242 F CB -0.003 38.928 39.000 -0.115 0.000 0.991 242 F HN -0.077 nan 8.300 nan 0.000 0.474 243 L N -0.763 120.388 121.223 -0.120 0.000 2.291 243 L HA -0.151 4.236 4.340 0.079 0.000 0.214 243 L C 2.258 178.772 176.870 -0.593 0.000 1.120 243 L CA 0.901 55.523 54.840 -0.363 0.000 0.799 243 L CB -0.883 40.856 42.059 -0.534 0.000 0.925 243 L HN 0.061 nan 8.230 nan 0.000 0.446 244 S N -0.222 115.108 115.700 -0.618 0.000 2.469 244 S HA -0.101 4.417 4.470 0.079 0.000 0.238 244 S C 1.620 176.122 174.600 -0.163 0.000 0.998 244 S CA 1.400 59.425 58.200 -0.292 0.000 0.957 244 S CB -0.081 63.029 63.200 -0.149 0.000 0.764 244 S HN 0.653 nan 8.310 nan 0.000 0.514 245 S N -1.032 114.525 115.700 -0.239 0.000 2.911 245 S HA 0.430 4.947 4.470 0.079 0.000 0.261 245 S C -0.065 174.363 174.600 -0.286 0.000 1.021 245 S CA -0.581 57.489 58.200 -0.216 0.000 1.222 245 S CB 0.305 63.384 63.200 -0.203 0.000 1.171 245 S HN 0.107 nan 8.310 nan 0.000 0.669 246 M N 2.131 121.525 119.600 -0.343 0.000 2.213 246 M HA 0.481 5.009 4.480 0.079 0.000 0.286 246 M C -0.788 175.448 176.300 -0.106 0.000 1.008 246 M CA -0.236 54.872 55.300 -0.320 0.000 0.937 246 M CB 1.579 33.746 32.600 -0.721 0.000 1.600 246 M HN 0.006 nan 8.290 nan 0.000 0.450 247 S N 2.146 117.821 115.700 -0.043 0.000 2.549 247 S HA 0.566 5.083 4.470 0.079 0.000 0.283 247 S C -0.061 174.577 174.600 0.063 0.000 1.320 247 S CA -0.441 57.772 58.200 0.022 0.000 1.058 247 S CB 0.506 63.716 63.200 0.017 0.000 0.882 247 S HN 0.477 nan 8.310 nan 0.000 0.498 248 V N 4.473 124.441 119.914 0.090 0.000 2.686 248 V HA 0.367 4.534 4.120 0.079 0.000 0.306 248 V C -0.260 175.881 176.094 0.078 0.000 1.065 248 V CA -0.874 61.487 62.300 0.102 0.000 0.894 248 V CB 1.591 33.497 31.823 0.139 0.000 1.004 248 V HN 0.723 nan 8.190 nan 0.000 0.424 249 L N 4.085 125.347 121.223 0.065 0.000 2.426 249 L HA 0.296 4.683 4.340 0.079 0.000 0.271 249 L C 1.982 178.887 176.870 0.058 0.000 1.169 249 L CA -0.434 54.439 54.840 0.055 0.000 0.836 249 L CB 0.589 42.677 42.059 0.048 0.000 1.112 249 L HN 0.904 nan 8.230 nan 0.000 0.465 250 R N 2.151 122.681 120.500 0.049 0.000 2.153 250 R HA -0.187 4.200 4.340 0.079 0.000 0.252 250 R C 1.660 177.989 176.300 0.049 0.000 1.158 250 R CA 1.794 57.921 56.100 0.045 0.000 0.975 250 R CB -1.089 29.229 30.300 0.030 0.000 0.871 250 R HN 0.797 nan 8.270 nan 0.000 0.450 251 G N -0.125 108.706 108.800 0.052 0.000 2.535 251 G HA2 -0.136 3.872 3.960 0.079 0.000 0.218 251 G HA3 -0.136 3.872 3.960 0.079 0.000 0.218 251 G C 1.130 176.122 174.900 0.154 0.000 1.122 251 G CA 0.416 45.557 45.100 0.068 0.000 0.769 251 G HN 0.226 nan 8.290 nan 0.000 0.549 252 K N -0.739 119.736 120.400 0.126 0.000 2.481 252 K HA 0.237 4.604 4.320 0.079 0.000 0.210 252 K C 1.770 178.379 176.600 0.015 0.000 1.161 252 K CA -0.429 55.919 56.287 0.102 0.000 1.023 252 K CB 0.158 32.687 32.500 0.047 0.000 0.971 252 K HN 0.245 nan 8.250 nan 0.000 0.577 253 L N 2.283 123.535 121.223 0.049 0.000 2.081 253 L HA -0.153 4.234 4.340 0.079 0.000 0.212 253 L C 2.218 179.095 176.870 0.011 0.000 1.080 253 L CA 1.993 56.852 54.840 0.032 0.000 0.754 253 L CB -0.297 41.798 42.059 0.060 0.000 0.893 253 L HN 0.232 nan 8.230 nan 0.000 0.433 254 Q N -1.470 118.354 119.800 0.040 0.000 2.172 254 Q HA -0.180 4.208 4.340 0.079 0.000 0.200 254 Q C 2.154 178.140 176.000 -0.023 0.000 0.964 254 Q CA 1.254 57.076 55.803 0.031 0.000 0.855 254 Q CB -0.069 28.667 28.738 -0.003 0.000 0.918 254 Q HN 0.510 nan 8.270 nan 0.000 0.444 255 L N -0.047 120.964 121.223 -0.352 0.000 2.027 255 L HA -0.145 4.242 4.340 0.079 0.000 0.206 255 L C 2.117 178.773 176.870 -0.356 0.000 1.074 255 L CA 1.452 55.851 54.840 -0.734 0.000 0.745 255 L CB -0.701 40.676 42.059 -1.137 0.000 0.898 255 L HN 0.029 nan 8.230 nan 0.000 0.433 256 V N 0.140 119.874 119.914 -0.301 0.000 2.332 256 V HA -0.246 3.921 4.120 0.079 0.000 0.248 256 V C 2.636 178.610 176.094 -0.200 0.000 1.055 256 V CA 1.770 63.857 62.300 -0.355 0.000 1.038 256 V CB -1.824 29.779 31.823 -0.366 0.000 0.651 256 V HN 0.623 nan 8.190 nan 0.000 0.450 257 G N 0.619 109.398 108.800 -0.035 0.000 2.514 257 G HA2 -0.307 3.700 3.960 0.079 0.000 0.217 257 G HA3 -0.307 3.700 3.960 0.079 0.000 0.217 257 G C 1.737 176.725 174.900 0.147 0.000 1.198 257 G CA 1.933 47.111 45.100 0.129 0.000 0.780 257 G HN 0.551 nan 8.290 nan 0.000 0.565 258 T N 1.163 115.840 114.554 0.205 0.000 2.708 258 T HA 0.059 4.457 4.350 0.079 0.000 0.266 258 T C 2.696 177.324 174.700 -0.120 0.000 1.037 258 T CA 1.820 64.028 62.100 0.179 0.000 1.146 258 T CB -0.628 68.425 68.868 0.309 0.000 0.865 258 T HN 0.400 nan 8.240 nan 0.000 0.435 259 A N 2.130 124.848 122.820 -0.169 0.000 1.908 259 A HA 0.131 4.498 4.320 0.079 0.000 0.218 259 A C 2.794 180.245 177.584 -0.220 0.000 1.181 259 A CA 2.145 54.034 52.037 -0.247 0.000 0.627 259 A CB -1.418 17.425 19.000 -0.261 0.000 0.818 259 A HN 0.652 nan 8.150 nan 0.000 0.445 260 A N -1.176 121.560 122.820 -0.141 0.000 1.883 260 A HA -0.165 4.202 4.320 0.079 0.000 0.217 260 A C 2.204 179.793 177.584 0.008 0.000 1.186 260 A CA 2.359 54.400 52.037 0.007 0.000 0.624 260 A CB -0.505 18.511 19.000 0.027 0.000 0.822 260 A HN 0.538 nan 8.150 nan 0.000 0.444 261 M N -0.899 118.658 119.600 -0.072 0.000 2.159 261 M HA -0.055 4.472 4.480 0.079 0.000 0.263 261 M C 1.859 177.996 176.300 -0.271 0.000 1.063 261 M CA 1.438 56.697 55.300 -0.069 0.000 1.110 261 M CB -0.520 32.127 32.600 0.079 0.000 1.374 261 M HN 0.407 nan 8.290 nan 0.000 0.411 262 L N -0.367 120.442 121.223 -0.690 0.000 2.017 262 L HA -0.131 4.257 4.340 0.079 0.000 0.208 262 L C 1.973 178.649 176.870 -0.323 0.000 1.073 262 L CA 1.913 56.187 54.840 -0.944 0.000 0.745 262 L CB -0.802 40.692 42.059 -0.941 0.000 0.894 262 L HN 0.388 nan 8.230 nan 0.000 0.432 263 L N -0.647 120.472 121.223 -0.173 0.000 2.027 263 L HA -0.141 4.247 4.340 0.079 0.000 0.206 263 L C 2.715 179.683 176.870 0.164 0.000 1.074 263 L CA 1.127 55.956 54.840 -0.019 0.000 0.745 263 L CB -0.952 41.067 42.059 -0.068 0.000 0.898 263 L HN 0.391 nan 8.230 nan 0.000 0.433 264 A N -0.369 122.580 122.820 0.215 0.000 1.873 264 A HA -0.263 4.105 4.320 0.079 0.000 0.218 264 A C 2.501 180.185 177.584 0.167 0.000 1.193 264 A CA 2.364 54.502 52.037 0.168 0.000 0.629 264 A CB -0.901 18.067 19.000 -0.054 0.000 0.826 264 A HN 0.378 nan 8.150 nan 0.000 0.447 265 S N -0.348 115.416 115.700 0.106 0.000 2.369 265 S HA -0.250 4.268 4.470 0.079 0.000 0.225 265 S C 1.988 176.660 174.600 0.120 0.000 1.043 265 S CA 2.008 60.287 58.200 0.132 0.000 1.074 265 S CB -0.363 62.952 63.200 0.193 0.000 0.962 265 S HN 0.623 nan 8.310 nan 0.000 0.433 266 K N -0.381 120.073 120.400 0.090 0.000 2.152 266 K HA -0.118 4.250 4.320 0.079 0.000 0.206 266 K C 1.846 178.515 176.600 0.116 0.000 1.048 266 K CA 1.434 57.769 56.287 0.079 0.000 0.933 266 K CB -0.251 32.277 32.500 0.046 0.000 0.721 266 K HN 0.345 nan 8.250 nan 0.000 0.447 267 F N 1.334 121.308 119.950 0.041 0.000 2.074 267 F HA -0.149 4.423 4.527 0.076 0.000 0.293 267 F C 2.340 178.160 175.800 0.033 0.000 1.116 267 F CA 1.556 59.587 58.000 0.052 0.000 1.212 267 F CB 0.094 39.158 39.000 0.106 0.000 0.998 267 F HN -0.087 nan 8.300 nan 0.000 0.471 268 E N 0.170 120.509 120.200 0.231 0.000 2.216 268 E HA -0.007 4.391 4.350 0.079 0.000 0.192 268 E C 0.250 176.865 176.600 0.026 0.000 0.973 268 E CA 0.308 56.787 56.400 0.131 0.000 0.851 268 E CB -0.115 29.718 29.700 0.221 0.000 0.804 268 E HN 0.196 nan 8.360 nan 0.000 0.477 269 E N 0.419 120.643 120.200 0.040 0.000 2.331 269 E HA 0.091 4.489 4.350 0.079 0.000 0.272 269 E C 1.314 177.878 176.600 -0.061 0.000 1.036 269 E CA -0.126 56.289 56.400 0.025 0.000 0.864 269 E CB 1.128 30.876 29.700 0.080 0.000 1.035 269 E HN 0.207 nan 8.360 nan 0.000 0.408 270 I N 1.353 121.855 120.570 -0.113 0.000 2.142 270 I HA -0.260 3.958 4.170 0.079 0.000 0.240 270 I C 0.353 176.152 176.117 -0.528 0.000 1.078 270 I CA 1.445 62.533 61.300 -0.353 0.000 1.343 270 I CB -0.132 37.611 38.000 -0.429 0.000 1.046 270 I HN 0.387 nan 8.210 nan 0.000 0.405 271 Y N 1.227 121.544 120.300 0.029 0.000 2.575 271 Y HA 0.413 5.002 4.550 0.065 0.000 0.326 271 Y C -2.402 173.530 175.900 0.052 0.000 0.979 271 Y CA -3.115 55.006 58.100 0.035 0.000 1.286 271 Y CB -0.103 38.376 38.460 0.032 0.000 1.093 271 Y HN -0.060 nan 8.280 nan 0.000 0.501 272 P HA 0.177 nan 4.420 nan 0.000 0.271 272 P C -2.484 174.912 177.300 0.159 0.000 1.216 272 P CA -1.329 61.866 63.100 0.158 0.000 0.776 272 P CB 0.331 32.109 31.700 0.131 0.000 0.881 273 P HA 0.000 nan 4.420 nan 0.000 0.266 273 P C 0.059 177.440 177.300 0.135 0.000 1.195 273 P CA 0.148 63.229 63.100 -0.031 0.000 0.768 273 P CB 0.321 31.665 31.700 -0.594 0.000 0.838 274 E N 1.443 121.688 120.200 0.076 0.000 2.374 274 E HA 0.066 4.463 4.350 0.079 0.000 0.260 274 E C 0.675 177.394 176.600 0.198 0.000 1.101 274 E CA -0.743 55.731 56.400 0.124 0.000 0.907 274 E CB 0.401 30.147 29.700 0.076 0.000 1.014 274 E HN 0.040 nan 8.360 nan 0.000 0.427 275 V N 1.923 121.949 119.914 0.188 0.000 2.250 275 V HA -0.399 3.769 4.120 0.079 0.000 0.250 275 V C 2.517 178.753 176.094 0.237 0.000 1.060 275 V CA 2.845 65.276 62.300 0.220 0.000 1.030 275 V CB -1.307 30.580 31.823 0.107 0.000 0.643 275 V HN 0.920 nan 8.190 nan 0.000 0.445 276 A N -0.249 122.663 122.820 0.153 0.000 1.954 276 A HA -0.330 4.037 4.320 0.079 0.000 0.222 276 A C 2.150 179.831 177.584 0.163 0.000 1.199 276 A CA 2.279 54.401 52.037 0.141 0.000 0.657 276 A CB -0.554 18.500 19.000 0.090 0.000 0.823 276 A HN 0.625 nan 8.150 nan 0.000 0.463 277 E N -0.923 119.325 120.200 0.080 0.000 2.110 277 E HA -0.165 4.233 4.350 0.079 0.000 0.193 277 E C 1.717 178.281 176.600 -0.060 0.000 0.988 277 E CA 1.132 57.509 56.400 -0.037 0.000 0.804 277 E CB -0.465 29.024 29.700 -0.352 0.000 0.745 277 E HN 0.778 nan 8.360 nan 0.000 0.458 278 F N 0.435 120.410 119.950 0.042 0.000 2.259 278 F HA -0.109 4.467 4.527 0.082 0.000 0.298 278 F C 2.456 178.375 175.800 0.198 0.000 1.088 278 F CA 0.426 58.478 58.000 0.088 0.000 1.358 278 F CB -0.490 38.528 39.000 0.031 0.000 1.040 278 F HN -0.165 nan 8.300 nan 0.000 0.505 279 V N -0.663 119.461 119.914 0.350 0.000 2.295 279 V HA -0.347 3.821 4.120 0.079 0.000 0.246 279 V C 2.082 178.338 176.094 0.270 0.000 1.049 279 V CA 2.023 64.497 62.300 0.290 0.000 1.024 279 V CB -0.918 31.044 31.823 0.231 0.000 0.648 279 V HN 0.397 nan 8.190 nan 0.000 0.447 280 Y N 1.507 121.898 120.300 0.152 0.000 2.224 280 Y HA -0.181 4.421 4.550 0.087 0.000 0.289 280 Y C 2.147 178.150 175.900 0.171 0.000 1.146 280 Y CA 1.965 60.144 58.100 0.132 0.000 1.182 280 Y CB -0.159 38.368 38.460 0.112 0.000 0.983 280 Y HN 0.408 nan 8.280 nan 0.000 0.524 281 I N -1.417 119.328 120.570 0.292 0.000 3.444 281 I HA 0.035 4.253 4.170 0.079 0.000 0.287 281 I C 1.216 177.583 176.117 0.416 0.000 1.302 281 I CA 1.214 62.709 61.300 0.325 0.000 1.368 281 I CB -0.725 37.504 38.000 0.381 0.000 1.048 281 I HN 0.253 nan 8.210 nan 0.000 0.487 282 T N -3.131 111.573 114.554 0.251 0.000 3.145 282 T HA 0.128 4.525 4.350 0.079 0.000 0.255 282 T C 0.602 175.263 174.700 -0.065 0.000 1.039 282 T CA 0.063 62.221 62.100 0.097 0.000 0.928 282 T CB -0.523 68.434 68.868 0.147 0.000 1.029 282 T HN 0.405 nan 8.240 nan 0.000 0.554 283 D N 2.209 122.543 120.400 -0.110 0.000 2.697 283 D HA -0.184 4.504 4.640 0.079 0.000 0.235 283 D C -0.378 175.839 176.300 -0.139 0.000 1.167 283 D CA 1.129 55.012 54.000 -0.195 0.000 0.656 283 D CB -1.977 38.727 40.800 -0.161 0.000 1.025 283 D HN 0.575 nan 8.370 nan 0.000 0.419 284 D N -1.799 118.550 120.400 -0.086 0.000 2.945 284 D HA -0.195 4.492 4.640 0.079 0.000 0.225 284 D C 1.102 177.339 176.300 -0.105 0.000 1.158 284 D CA 1.432 55.409 54.000 -0.039 0.000 0.805 284 D CB -1.484 39.305 40.800 -0.019 0.000 1.098 284 D HN 0.515 nan 8.370 nan 0.000 0.426 285 T N -1.725 112.701 114.554 -0.213 0.000 2.962 285 T HA -0.088 4.309 4.350 0.079 0.000 0.270 285 T C 0.633 174.923 174.700 -0.682 0.000 1.088 285 T CA 1.215 63.022 62.100 -0.489 0.000 1.127 285 T CB 0.034 68.486 68.868 -0.693 0.000 0.883 285 T HN 0.371 nan 8.240 nan 0.000 0.493 286 Y N 0.199 120.506 120.300 0.012 0.000 2.698 286 Y HA 0.531 5.127 4.550 0.076 0.000 0.332 286 Y C 0.463 176.387 175.900 0.040 0.000 1.119 286 Y CA -1.753 56.360 58.100 0.022 0.000 1.109 286 Y CB 0.821 39.295 38.460 0.024 0.000 1.308 286 Y HN -0.158 nan 8.280 nan 0.000 0.499 287 T N -2.935 111.753 114.554 0.224 0.000 2.940 287 T HA 0.377 4.774 4.350 0.079 0.000 0.288 287 T C 0.451 175.229 174.700 0.131 0.000 1.033 287 T CA -0.995 61.190 62.100 0.142 0.000 1.033 287 T CB 1.785 70.715 68.868 0.102 0.000 1.079 287 T HN 0.572 nan 8.240 nan 0.000 0.496 288 K N 0.388 120.855 120.400 0.112 0.000 2.189 288 K HA -0.175 4.193 4.320 0.079 0.000 0.207 288 K C 2.172 178.814 176.600 0.070 0.000 1.046 288 K CA 1.624 57.967 56.287 0.095 0.000 0.928 288 K CB -0.084 32.466 32.500 0.084 0.000 0.720 288 K HN 0.616 nan 8.250 nan 0.000 0.458 289 K N 0.745 121.186 120.400 0.068 0.000 2.167 289 K HA -0.120 4.247 4.320 0.079 0.000 0.203 289 K C 1.936 178.564 176.600 0.048 0.000 1.052 289 K CA 1.163 57.483 56.287 0.055 0.000 0.956 289 K CB 0.166 32.697 32.500 0.053 0.000 0.735 289 K HN 0.226 nan 8.250 nan 0.000 0.451 290 Q N 0.126 119.962 119.800 0.060 0.000 2.123 290 Q HA -0.090 4.298 4.340 0.079 0.000 0.199 290 Q C 2.102 178.090 176.000 -0.021 0.000 0.966 290 Q CA 1.202 57.026 55.803 0.036 0.000 0.845 290 Q CB 0.177 28.969 28.738 0.089 0.000 0.907 290 Q HN 0.122 nan 8.270 nan 0.000 0.439 291 V N 0.861 120.774 119.914 -0.001 0.000 2.307 291 V HA -0.240 3.927 4.120 0.079 0.000 0.245 291 V C 2.153 178.209 176.094 -0.063 0.000 1.045 291 V CA 1.205 63.478 62.300 -0.046 0.000 1.024 291 V CB -0.426 31.410 31.823 0.022 0.000 0.651 291 V HN 0.269 nan 8.190 nan 0.000 0.449 292 L N -0.056 121.153 121.223 -0.022 0.000 2.012 292 L HA -0.132 4.255 4.340 0.079 0.000 0.210 292 L C 2.599 179.470 176.870 0.001 0.000 1.073 292 L CA 1.860 56.687 54.840 -0.022 0.000 0.748 292 L CB -1.143 40.924 42.059 0.014 0.000 0.891 292 L HN 0.271 nan 8.230 nan 0.000 0.431 293 R N -1.601 118.915 120.500 0.026 0.000 2.092 293 R HA -0.161 4.227 4.340 0.079 0.000 0.231 293 R C 2.110 178.424 176.300 0.022 0.000 1.119 293 R CA 1.319 57.452 56.100 0.055 0.000 0.970 293 R CB -0.466 29.856 30.300 0.038 0.000 0.864 293 R HN 0.261 nan 8.270 nan 0.000 0.440 294 M N 1.493 121.064 119.600 -0.049 0.000 2.175 294 M HA -0.140 4.388 4.480 0.079 0.000 0.264 294 M C 1.980 178.200 176.300 -0.132 0.000 1.063 294 M CA 1.618 56.850 55.300 -0.114 0.000 1.119 294 M CB -0.317 32.160 32.600 -0.205 0.000 1.377 294 M HN 0.073 nan 8.290 nan 0.000 0.415 295 E N -1.177 118.944 120.200 -0.131 0.000 2.058 295 E HA -0.288 4.110 4.350 0.079 0.000 0.194 295 E C 2.061 178.569 176.600 -0.153 0.000 0.997 295 E CA 1.480 57.776 56.400 -0.174 0.000 0.801 295 E CB -0.320 29.268 29.700 -0.188 0.000 0.746 295 E HN 0.608 nan 8.360 nan 0.000 0.450 296 H N 0.314 119.322 119.070 -0.104 0.000 2.290 296 H HA -0.163 4.443 4.556 0.082 0.000 0.298 296 H C 2.320 177.600 175.328 -0.080 0.000 1.087 296 H CA 1.628 57.627 56.048 -0.082 0.000 1.291 296 H CB -0.409 29.337 29.762 -0.028 0.000 1.369 296 H HN 0.225 nan 8.280 nan 0.000 0.492 297 L N 0.615 121.906 121.223 0.113 0.000 2.013 297 L HA -0.177 4.211 4.340 0.079 0.000 0.212 297 L C 2.605 179.564 176.870 0.149 0.000 1.073 297 L CA 1.337 56.249 54.840 0.120 0.000 0.753 297 L CB -0.985 41.161 42.059 0.145 0.000 0.890 297 L HN 0.035 nan 8.230 nan 0.000 0.432 298 V N -0.563 119.384 119.914 0.054 0.000 2.343 298 V HA -0.305 3.863 4.120 0.079 0.000 0.247 298 V C 2.603 178.616 176.094 -0.135 0.000 1.051 298 V CA 1.937 64.254 62.300 0.028 0.000 1.036 298 V CB -0.570 31.121 31.823 -0.220 0.000 0.654 298 V HN 0.445 nan 8.190 nan 0.000 0.451 299 L N -0.125 120.919 121.223 -0.298 0.000 2.083 299 L HA -0.208 4.180 4.340 0.079 0.000 0.209 299 L C 2.627 179.264 176.870 -0.388 0.000 1.083 299 L CA 1.873 56.349 54.840 -0.607 0.000 0.752 299 L CB -0.609 40.864 42.059 -0.975 0.000 0.899 299 L HN 0.330 nan 8.230 nan 0.000 0.433 300 K N 0.208 120.535 120.400 -0.120 0.000 2.026 300 K HA -0.159 4.209 4.320 0.079 0.000 0.208 300 K C 1.977 178.562 176.600 -0.024 0.000 1.048 300 K CA 1.579 57.867 56.287 0.003 0.000 0.929 300 K CB 0.007 32.535 32.500 0.047 0.000 0.713 300 K HN 0.112 nan 8.250 nan 0.000 0.439 301 V N 1.730 121.627 119.914 -0.028 0.000 2.515 301 V HA -0.189 3.978 4.120 0.079 0.000 0.250 301 V C 2.112 178.156 176.094 -0.083 0.000 1.058 301 V CA 1.336 63.586 62.300 -0.084 0.000 1.064 301 V CB -0.240 31.471 31.823 -0.186 0.000 0.675 301 V HN 0.318 nan 8.190 nan 0.000 0.461 302 L N 0.463 121.632 121.223 -0.090 0.000 2.558 302 L HA 0.083 4.471 4.340 0.079 0.000 0.225 302 L C 1.327 178.155 176.870 -0.070 0.000 1.128 302 L CA 0.865 55.638 54.840 -0.111 0.000 0.868 302 L CB -0.836 41.095 42.059 -0.213 0.000 1.006 302 L HN 0.659 nan 8.230 nan 0.000 0.454 303 T N -3.416 111.119 114.554 -0.032 0.000 3.882 303 T HA -0.321 4.077 4.350 0.079 0.000 0.366 303 T C 0.361 175.190 174.700 0.215 0.000 0.760 303 T CA 0.579 62.742 62.100 0.105 0.000 1.931 303 T CB -2.808 66.107 68.868 0.078 0.000 1.807 303 T HN 0.338 nan 8.240 nan 0.000 0.790 304 F N -1.311 118.602 119.950 -0.062 0.000 3.048 304 F HA -0.166 4.408 4.527 0.078 0.000 0.287 304 F C 0.678 176.431 175.800 -0.078 0.000 0.796 304 F CA 1.287 59.245 58.000 -0.070 0.000 1.111 304 F CB -1.355 37.630 39.000 -0.025 0.000 1.320 304 F HN 0.512 nan 8.300 nan 0.000 0.430 305 D N 1.764 122.170 120.400 0.010 0.000 2.470 305 D HA 0.305 4.993 4.640 0.079 0.000 0.226 305 D C 1.171 177.409 176.300 -0.104 0.000 1.196 305 D CA 0.093 54.089 54.000 -0.007 0.000 0.979 305 D CB 0.284 41.086 40.800 0.003 0.000 1.059 305 D HN 0.347 nan 8.370 nan 0.000 0.515 306 L N 0.445 121.588 121.223 -0.133 0.000 2.609 306 L HA 0.207 4.594 4.340 0.079 0.000 0.230 306 L C 1.312 177.917 176.870 -0.442 0.000 1.087 306 L CA 0.031 54.689 54.840 -0.303 0.000 0.874 306 L CB 0.389 42.205 42.059 -0.404 0.000 1.114 306 L HN 0.155 nan 8.230 nan 0.000 0.488 307 A N 1.497 124.156 122.820 -0.268 0.000 3.063 307 A HA 0.567 4.934 4.320 0.079 0.000 0.263 307 A C 0.611 178.161 177.584 -0.056 0.000 1.736 307 A CA -0.150 51.799 52.037 -0.147 0.000 1.408 307 A CB -0.696 18.411 19.000 0.178 0.000 1.108 307 A HN 0.199 nan 8.150 nan 0.000 0.621 308 A N 2.780 125.549 122.820 -0.085 0.000 2.320 308 A HA 0.647 5.015 4.320 0.079 0.000 0.287 308 A C -2.516 175.044 177.584 -0.041 0.000 1.181 308 A CA -1.599 50.420 52.037 -0.030 0.000 0.831 308 A CB -0.003 19.005 19.000 0.013 0.000 1.102 308 A HN 0.457 nan 8.150 nan 0.000 0.513 309 P HA 0.199 nan 4.420 nan 0.000 0.266 309 P C 0.104 177.412 177.300 0.015 0.000 1.195 309 P CA 0.404 63.470 63.100 -0.056 0.000 0.768 309 P CB 0.714 32.421 31.700 0.012 0.000 0.838 310 T N -1.907 112.632 114.554 -0.025 0.000 2.916 310 T HA 0.297 4.695 4.350 0.079 0.000 0.292 310 T C 1.016 175.735 174.700 0.032 0.000 1.064 310 T CA -0.779 61.330 62.100 0.015 0.000 1.011 310 T CB 0.697 69.533 68.868 -0.053 0.000 1.152 310 T HN -0.032 nan 8.240 nan 0.000 0.510 311 V N 1.528 121.467 119.914 0.042 0.000 2.392 311 V HA -0.167 4.000 4.120 0.079 0.000 0.249 311 V C 2.781 178.772 176.094 -0.171 0.000 1.059 311 V CA 2.468 64.777 62.300 0.015 0.000 1.051 311 V CB -1.203 30.664 31.823 0.074 0.000 0.658 311 V HN 0.999 nan 8.190 nan 0.000 0.455 312 N N 0.183 118.610 118.700 -0.455 0.000 2.106 312 N HA -0.203 4.585 4.740 0.079 0.000 0.188 312 N C 1.900 177.211 175.510 -0.331 0.000 1.029 312 N CA 1.824 54.601 53.050 -0.454 0.000 0.848 312 N CB -0.247 37.861 38.487 -0.631 0.000 1.007 312 N HN 0.536 nan 8.380 nan 0.000 0.423 313 Q N -1.102 118.519 119.800 -0.298 0.000 2.077 313 Q HA -0.177 4.211 4.340 0.079 0.000 0.206 313 Q C 1.824 177.554 176.000 -0.450 0.000 0.989 313 Q CA 1.915 57.515 55.803 -0.339 0.000 0.853 313 Q CB -0.310 28.205 28.738 -0.371 0.000 0.907 313 Q HN 0.422 nan 8.270 nan 0.000 0.418 314 F N 0.344 120.076 119.950 -0.363 0.000 2.134 314 F HA -0.179 4.396 4.527 0.080 0.000 0.299 314 F C 2.078 177.303 175.800 -0.958 0.000 1.097 314 F CA 0.926 58.569 58.000 -0.596 0.000 1.264 314 F CB -0.345 38.323 39.000 -0.553 0.000 1.001 314 F HN 0.048 nan 8.300 nan 0.000 0.479 315 L N -0.236 120.632 121.223 -0.593 0.000 1.990 315 L HA -0.297 4.090 4.340 0.079 0.000 0.213 315 L C 2.766 178.933 176.870 -1.172 0.000 1.072 315 L CA 2.182 56.542 54.840 -0.800 0.000 0.755 315 L CB -1.283 40.396 42.059 -0.633 0.000 0.889 315 L HN 0.318 nan 8.230 nan 0.000 0.432 316 T N -3.150 110.928 114.554 -0.793 0.000 2.803 316 T HA -0.261 4.137 4.350 0.079 0.000 0.269 316 T C 1.709 176.294 174.700 -0.192 0.000 1.052 316 T CA 1.378 63.220 62.100 -0.431 0.000 1.136 316 T CB -0.267 68.504 68.868 -0.160 0.000 0.864 316 T HN 0.414 nan 8.240 nan 0.000 0.467 317 Q N -0.379 119.292 119.800 -0.215 0.000 2.016 317 Q HA -0.062 4.325 4.340 0.079 0.000 0.200 317 Q C 2.281 178.342 176.000 0.103 0.000 0.978 317 Q CA 1.426 57.222 55.803 -0.012 0.000 0.833 317 Q CB -0.324 28.429 28.738 0.025 0.000 0.895 317 Q HN 0.581 nan 8.270 nan 0.000 0.427 318 Y N 0.010 120.198 120.300 -0.187 0.000 2.165 318 Y HA -0.216 4.382 4.550 0.081 0.000 0.286 318 Y C 2.167 177.862 175.900 -0.342 0.000 1.155 318 Y CA 0.437 58.280 58.100 -0.427 0.000 1.164 318 Y CB -0.930 37.172 38.460 -0.597 0.000 0.978 318 Y HN 0.100 nan 8.280 nan 0.000 0.513 319 F N -0.336 119.579 119.950 -0.058 0.000 2.192 319 F HA -0.223 4.350 4.527 0.077 0.000 0.301 319 F C 2.264 178.132 175.800 0.113 0.000 1.079 319 F CA 0.538 58.599 58.000 0.102 0.000 1.303 319 F CB -1.532 37.565 39.000 0.162 0.000 1.024 319 F HN 0.076 nan 8.300 nan 0.000 0.494 320 L N -0.955 120.449 121.223 0.302 0.000 2.353 320 L HA -0.203 4.184 4.340 0.079 0.000 0.220 320 L C 1.567 178.495 176.870 0.096 0.000 1.133 320 L CA 1.032 55.983 54.840 0.185 0.000 0.798 320 L CB -0.664 41.483 42.059 0.146 0.000 0.922 320 L HN 0.274 nan 8.230 nan 0.000 0.445 321 H N -0.819 118.264 119.070 0.021 0.000 2.537 321 H HA 0.178 4.781 4.556 0.079 0.000 0.295 321 H C 0.329 175.690 175.328 0.056 0.000 1.054 321 H CA -0.132 55.904 56.048 -0.020 0.000 1.156 321 H CB 0.518 30.191 29.762 -0.148 0.000 1.468 321 H HN 0.389 nan 8.280 nan 0.000 0.551 322 Q N 1.254 121.179 119.800 0.208 0.000 2.241 322 Q HA 0.214 4.602 4.340 0.079 0.000 0.254 322 Q C -0.592 175.474 176.000 0.109 0.000 0.917 322 Q CA -0.499 55.435 55.803 0.220 0.000 0.919 322 Q CB 1.300 30.205 28.738 0.278 0.000 1.237 322 Q HN 0.365 nan 8.270 nan 0.000 0.434 323 Q N 4.286 124.138 119.800 0.086 0.000 2.523 323 Q HA 0.353 4.741 4.340 0.079 0.000 0.251 323 Q C -2.130 173.888 176.000 0.030 0.000 1.033 323 Q CA -1.551 54.279 55.803 0.044 0.000 0.746 323 Q CB 1.469 30.228 28.738 0.035 0.000 1.189 323 Q HN 0.542 nan 8.270 nan 0.000 0.508 324 P HA 0.445 nan 4.420 nan 0.000 0.310 324 P C -0.845 176.470 177.300 0.026 0.000 1.309 324 P CA -0.688 62.424 63.100 0.021 0.000 0.769 324 P CB 0.521 32.226 31.700 0.009 0.000 1.327 325 A N 0.996 123.830 122.820 0.024 0.000 2.565 325 A HA 0.191 4.558 4.320 0.079 0.000 0.237 325 A C 0.403 177.973 177.584 -0.023 0.000 1.053 325 A CA 0.236 52.282 52.037 0.016 0.000 0.755 325 A CB -0.872 18.139 19.000 0.018 0.000 0.980 325 A HN 0.631 nan 8.150 nan 0.000 0.506 326 N N 1.606 120.268 118.700 -0.062 0.000 2.430 326 N HA 0.158 4.945 4.740 0.079 0.000 0.290 326 N C 0.287 175.680 175.510 -0.196 0.000 1.063 326 N CA -0.532 52.454 53.050 -0.106 0.000 0.883 326 N CB 1.573 40.007 38.487 -0.088 0.000 1.465 326 N HN 0.461 nan 8.380 nan 0.000 0.493 327 C N 2.881 122.035 119.300 -0.244 0.000 2.450 327 C HA 0.014 4.521 4.460 0.079 0.000 0.279 327 C C 2.215 176.873 174.990 -0.553 0.000 1.335 327 C CA 0.636 59.387 59.018 -0.445 0.000 1.749 327 C CB -0.467 26.923 27.740 -0.583 0.000 1.963 327 C HN 0.713 nan 8.230 nan 0.000 0.501 328 K N 0.604 120.779 120.400 -0.375 0.000 2.148 328 K HA -0.056 4.311 4.320 0.079 0.000 0.204 328 K C 1.796 178.311 176.600 -0.142 0.000 1.050 328 K CA 0.914 57.076 56.287 -0.208 0.000 0.942 328 K CB -0.313 32.125 32.500 -0.104 0.000 0.724 328 K HN 0.325 nan 8.250 nan 0.000 0.446 329 V N 1.384 121.190 119.914 -0.180 0.000 2.270 329 V HA -0.230 3.938 4.120 0.079 0.000 0.245 329 V C 1.979 177.932 176.094 -0.235 0.000 1.043 329 V CA 1.701 63.891 62.300 -0.183 0.000 1.014 329 V CB -0.377 31.326 31.823 -0.201 0.000 0.645 329 V HN 0.332 nan 8.190 nan 0.000 0.447 330 E N 0.358 120.288 120.200 -0.450 0.000 2.049 330 E HA -0.236 4.162 4.350 0.079 0.000 0.198 330 E C 2.422 178.952 176.600 -0.117 0.000 1.007 330 E CA 1.883 57.803 56.400 -0.800 0.000 0.809 330 E CB -0.334 28.924 29.700 -0.736 0.000 0.749 330 E HN 0.482 nan 8.360 nan 0.000 0.450 331 S N 0.808 116.516 115.700 0.014 0.000 2.382 331 S HA -0.130 4.387 4.470 0.079 0.000 0.228 331 S C 1.874 176.625 174.600 0.252 0.000 1.027 331 S CA 0.595 58.972 58.200 0.295 0.000 0.991 331 S CB -0.142 63.301 63.200 0.405 0.000 0.823 331 S HN 0.106 nan 8.310 nan 0.000 0.469 332 L N 1.588 122.880 121.223 0.116 0.000 2.109 332 L HA 0.114 4.501 4.340 0.079 0.000 0.207 332 L C 2.333 179.253 176.870 0.083 0.000 1.086 332 L CA 1.543 56.443 54.840 0.099 0.000 0.760 332 L CB -1.023 41.062 42.059 0.043 0.000 0.910 332 L HN 0.237 nan 8.230 nan 0.000 0.437 333 A N -0.758 122.153 122.820 0.150 0.000 1.883 333 A HA -0.233 4.135 4.320 0.079 0.000 0.217 333 A C 2.192 179.887 177.584 0.185 0.000 1.186 333 A CA 2.127 54.311 52.037 0.245 0.000 0.624 333 A CB -0.516 18.850 19.000 0.611 0.000 0.822 333 A HN 0.411 nan 8.150 nan 0.000 0.444 334 M N -1.303 118.471 119.600 0.289 0.000 2.163 334 M HA -0.183 4.345 4.480 0.079 0.000 0.258 334 M C 2.155 178.390 176.300 -0.109 0.000 1.071 334 M CA 1.865 57.294 55.300 0.214 0.000 1.093 334 M CB -1.840 31.020 32.600 0.434 0.000 1.285 334 M HN 0.569 nan 8.290 nan 0.000 0.420 335 F N 1.039 120.597 119.950 -0.653 0.000 2.087 335 F HA -0.239 4.334 4.527 0.077 0.000 0.299 335 F C 2.121 177.583 175.800 -0.563 0.000 1.100 335 F CA 1.711 59.002 58.000 -1.180 0.000 1.226 335 F CB -0.650 37.688 39.000 -1.105 0.000 0.983 335 F HN 0.063 nan 8.300 nan 0.000 0.479 336 L N -0.069 120.759 121.223 -0.657 0.000 2.027 336 L HA -0.095 4.293 4.340 0.079 0.000 0.206 336 L C 2.889 179.472 176.870 -0.478 0.000 1.074 336 L CA 1.343 55.767 54.840 -0.693 0.000 0.745 336 L CB -1.609 40.184 42.059 -0.443 0.000 0.898 336 L HN 0.359 nan 8.230 nan 0.000 0.433 337 G N -0.544 108.102 108.800 -0.257 0.000 2.446 337 G HA2 -0.320 3.687 3.960 0.079 0.000 0.217 337 G HA3 -0.320 3.687 3.960 0.079 0.000 0.217 337 G C 1.461 176.277 174.900 -0.140 0.000 1.168 337 G CA 0.905 45.926 45.100 -0.132 0.000 0.771 337 G HN 0.391 nan 8.290 nan 0.000 0.551 338 E N -0.234 119.876 120.200 -0.151 0.000 2.110 338 E HA -0.027 4.370 4.350 0.079 0.000 0.193 338 E C 2.555 178.972 176.600 -0.305 0.000 0.988 338 E CA 0.363 56.653 56.400 -0.183 0.000 0.804 338 E CB -0.187 29.452 29.700 -0.102 0.000 0.745 338 E HN 0.429 nan 8.360 nan 0.000 0.458 339 L N 0.522 121.461 121.223 -0.473 0.000 2.012 339 L HA -0.238 4.150 4.340 0.079 0.000 0.210 339 L C 2.720 179.375 176.870 -0.359 0.000 1.073 339 L CA 1.644 56.204 54.840 -0.467 0.000 0.748 339 L CB -0.632 41.042 42.059 -0.641 0.000 0.891 339 L HN 0.299 nan 8.230 nan 0.000 0.431 340 S N 0.031 115.442 115.700 -0.480 0.000 2.419 340 S HA -0.182 4.335 4.470 0.079 0.000 0.233 340 S C 1.930 176.397 174.600 -0.221 0.000 1.016 340 S CA 0.909 58.711 58.200 -0.664 0.000 0.974 340 S CB -0.619 61.961 63.200 -1.033 0.000 0.786 340 S HN 0.415 nan 8.310 nan 0.000 0.492 341 L N 0.627 121.739 121.223 -0.186 0.000 2.261 341 L HA -0.074 4.314 4.340 0.079 0.000 0.216 341 L C 2.359 179.217 176.870 -0.020 0.000 1.114 341 L CA 0.816 55.592 54.840 -0.106 0.000 0.777 341 L CB -0.619 41.311 42.059 -0.216 0.000 0.910 341 L HN 0.373 nan 8.230 nan 0.000 0.440 342 I N -0.866 119.689 120.570 -0.025 0.000 2.406 342 I HA -0.101 4.117 4.170 0.079 0.000 0.249 342 I C 0.423 176.610 176.117 0.116 0.000 1.122 342 I CA 1.090 62.404 61.300 0.024 0.000 1.431 342 I CB -0.514 37.449 38.000 -0.062 0.000 1.087 342 I HN 0.174 nan 8.210 nan 0.000 0.424 343 D N 1.633 122.146 120.400 0.189 0.000 2.485 343 D HA 0.355 5.042 4.640 0.079 0.000 0.229 343 D C 1.243 177.651 176.300 0.181 0.000 1.101 343 D CA 0.017 54.144 54.000 0.211 0.000 0.906 343 D CB 1.851 42.815 40.800 0.275 0.000 1.019 343 D HN 0.004 nan 8.370 nan 0.000 0.516 344 A N 2.457 125.333 122.820 0.092 0.000 1.903 344 A HA -0.193 4.175 4.320 0.079 0.000 0.219 344 A C 1.134 178.704 177.584 -0.023 0.000 1.191 344 A CA 1.296 53.351 52.037 0.031 0.000 0.638 344 A CB -0.052 18.909 19.000 -0.064 0.000 0.823 344 A HN 0.409 nan 8.150 nan 0.000 0.451 345 D N -1.174 119.194 120.400 -0.054 0.000 2.313 345 D HA 0.328 5.015 4.640 0.079 0.000 0.239 345 D C -1.629 174.579 176.300 -0.154 0.000 1.142 345 D CA -2.074 51.862 54.000 -0.107 0.000 0.847 345 D CB 1.462 42.203 40.800 -0.099 0.000 1.082 345 D HN 0.134 nan 8.370 nan 0.000 0.480 346 P HA -0.032 nan 4.420 nan 0.000 0.232 346 P C 1.004 178.178 177.300 -0.210 0.000 1.170 346 P CA 0.214 63.141 63.100 -0.289 0.000 0.824 346 P CB 0.211 31.725 31.700 -0.311 0.000 0.896 347 Y N 0.343 120.720 120.300 0.128 0.000 2.348 347 Y HA -0.156 4.442 4.550 0.080 0.000 0.285 347 Y C 2.286 178.254 175.900 0.114 0.000 1.173 347 Y CA 0.550 58.786 58.100 0.226 0.000 1.263 347 Y CB -1.723 36.825 38.460 0.146 0.000 0.974 347 Y HN -0.111 nan 8.280 nan 0.000 0.547 348 L N 0.810 122.109 121.223 0.126 0.000 2.261 348 L HA -0.211 4.176 4.340 0.079 0.000 0.216 348 L C 2.180 179.042 176.870 -0.013 0.000 1.114 348 L CA 1.761 56.640 54.840 0.064 0.000 0.777 348 L CB -0.554 41.508 42.059 0.005 0.000 0.910 348 L HN 0.346 nan 8.230 nan 0.000 0.440 349 K N -2.653 117.656 120.400 -0.151 0.000 2.444 349 K HA -0.017 4.350 4.320 0.079 0.000 0.193 349 K C -0.558 175.823 176.600 -0.364 0.000 1.024 349 K CA 0.142 56.247 56.287 -0.303 0.000 1.077 349 K CB -0.030 32.204 32.500 -0.443 0.000 0.833 349 K HN 0.082 nan 8.250 nan 0.000 0.517 350 Y N 1.317 121.630 120.300 0.022 0.000 2.393 350 Y HA 0.355 4.952 4.550 0.079 0.000 0.341 350 Y C 0.073 175.975 175.900 0.003 0.000 0.988 350 Y CA -1.407 56.694 58.100 0.002 0.000 1.078 350 Y CB 1.288 39.763 38.460 0.026 0.000 1.203 350 Y HN -0.179 nan 8.280 nan 0.000 0.453 351 L N 5.136 126.435 121.223 0.127 0.000 2.461 351 L HA 0.086 4.474 4.340 0.079 0.000 0.272 351 L C -1.409 175.480 176.870 0.032 0.000 1.197 351 L CA -1.325 53.548 54.840 0.057 0.000 0.836 351 L CB 0.507 42.573 42.059 0.012 0.000 1.105 351 L HN 0.478 nan 8.230 nan 0.000 0.477 352 P HA -0.204 nan 4.420 nan 0.000 0.216 352 P C 1.500 178.761 177.300 -0.065 0.000 1.150 352 P CA 1.555 64.693 63.100 0.063 0.000 0.843 352 P CB 0.151 31.961 31.700 0.184 0.000 0.787 353 S N -1.627 113.821 115.700 -0.420 0.000 2.371 353 S HA -0.096 4.422 4.470 0.079 0.000 0.224 353 S C 2.015 176.572 174.600 -0.072 0.000 1.029 353 S CA 1.182 58.960 58.200 -0.703 0.000 0.978 353 S CB -1.650 60.813 63.200 -1.228 0.000 0.833 353 S HN -0.050 nan 8.310 nan 0.000 0.466 354 V N 2.377 122.178 119.914 -0.190 0.000 2.261 354 V HA -0.138 4.029 4.120 0.079 0.000 0.246 354 V C 2.475 178.423 176.094 -0.243 0.000 1.047 354 V CA 1.920 63.976 62.300 -0.406 0.000 1.015 354 V CB -0.800 30.778 31.823 -0.409 0.000 0.642 354 V HN 0.452 nan 8.190 nan 0.000 0.446 355 I N 0.595 121.088 120.570 -0.129 0.000 2.151 355 I HA -0.309 3.908 4.170 0.079 0.000 0.243 355 I C 2.643 178.747 176.117 -0.022 0.000 1.080 355 I CA 1.786 63.019 61.300 -0.111 0.000 1.339 355 I CB -0.631 37.331 38.000 -0.063 0.000 1.039 355 I HN 0.292 nan 8.210 nan 0.000 0.409 356 A N 0.706 123.570 122.820 0.074 0.000 2.024 356 A HA -0.155 4.213 4.320 0.079 0.000 0.220 356 A C 2.397 180.307 177.584 0.543 0.000 1.164 356 A CA 1.944 54.118 52.037 0.228 0.000 0.643 356 A CB -1.415 17.634 19.000 0.081 0.000 0.806 356 A HN 0.512 nan 8.150 nan 0.000 0.451 357 G N -0.540 108.489 108.800 0.381 0.000 2.414 357 G HA2 0.027 4.035 3.960 0.079 0.000 0.215 357 G HA3 0.027 4.035 3.960 0.079 0.000 0.215 357 G C 1.797 176.680 174.900 -0.028 0.000 1.188 357 G CA 1.407 46.496 45.100 -0.018 0.000 0.783 357 G HN 0.779 nan 8.290 nan 0.000 0.537 358 A N 1.296 124.052 122.820 -0.106 0.000 1.865 358 A HA 0.188 4.556 4.320 0.079 0.000 0.217 358 A C 2.851 180.475 177.584 0.067 0.000 1.191 358 A CA 2.604 54.603 52.037 -0.063 0.000 0.623 358 A CB -0.998 17.909 19.000 -0.155 0.000 0.826 358 A HN 0.875 nan 8.150 nan 0.000 0.444 359 A N -1.241 121.626 122.820 0.078 0.000 1.883 359 A HA -0.077 4.291 4.320 0.079 0.000 0.217 359 A C 2.087 179.817 177.584 0.244 0.000 1.186 359 A CA 1.788 53.881 52.037 0.093 0.000 0.624 359 A CB -0.765 18.277 19.000 0.069 0.000 0.822 359 A HN 0.717 nan 8.150 nan 0.000 0.444 360 F N 0.269 120.409 119.950 0.317 0.000 2.075 360 F HA -0.188 4.386 4.527 0.078 0.000 0.297 360 F C 2.299 178.333 175.800 0.390 0.000 1.113 360 F CA 2.404 60.679 58.000 0.459 0.000 1.218 360 F CB -0.743 38.669 39.000 0.686 0.000 0.984 360 F HN 0.512 nan 8.300 nan 0.000 0.472 361 H N -0.207 119.054 119.070 0.319 0.000 2.353 361 H HA -0.163 4.440 4.556 0.079 0.000 0.300 361 H C 2.027 177.385 175.328 0.049 0.000 1.090 361 H CA 2.213 58.368 56.048 0.179 0.000 1.327 361 H CB -0.672 29.253 29.762 0.271 0.000 1.383 361 H HN 0.312 nan 8.280 nan 0.000 0.508 362 L N 0.487 121.620 121.223 -0.150 0.000 2.083 362 L HA -0.005 4.383 4.340 0.079 0.000 0.209 362 L C 2.441 179.252 176.870 -0.098 0.000 1.083 362 L CA 1.888 56.621 54.840 -0.178 0.000 0.752 362 L CB -1.464 40.577 42.059 -0.032 0.000 0.899 362 L HN 0.467 nan 8.230 nan 0.000 0.433 363 A N -1.002 121.756 122.820 -0.104 0.000 1.873 363 A HA -0.182 4.185 4.320 0.079 0.000 0.215 363 A C 2.224 179.710 177.584 -0.164 0.000 1.186 363 A CA 1.773 53.751 52.037 -0.100 0.000 0.616 363 A CB -0.906 18.049 19.000 -0.074 0.000 0.823 363 A HN 0.402 nan 8.150 nan 0.000 0.442 364 L N -1.785 119.258 121.223 -0.300 0.000 2.046 364 L HA -0.115 4.272 4.340 0.079 0.000 0.208 364 L C 2.287 179.077 176.870 -0.134 0.000 1.077 364 L CA 2.086 56.764 54.840 -0.270 0.000 0.747 364 L CB -0.864 40.974 42.059 -0.368 0.000 0.896 364 L HN 0.550 nan 8.230 nan 0.000 0.432 365 Y N 0.002 120.131 120.300 -0.286 0.000 2.070 365 Y HA -0.299 4.298 4.550 0.079 0.000 0.279 365 Y C 2.530 178.357 175.900 -0.122 0.000 1.134 365 Y CA 2.486 60.453 58.100 -0.221 0.000 1.113 365 Y CB -0.858 37.371 38.460 -0.384 0.000 0.981 365 Y HN 0.179 nan 8.280 nan 0.000 0.487 366 T N -0.048 114.484 114.554 -0.038 0.000 2.592 366 T HA -0.281 4.117 4.350 0.079 0.000 0.267 366 T C 1.953 176.586 174.700 -0.111 0.000 1.060 366 T CA 2.460 64.539 62.100 -0.034 0.000 1.167 366 T CB -0.985 67.975 68.868 0.154 0.000 0.863 366 T HN 0.246 nan 8.240 nan 0.000 0.431 367 V N 1.315 121.177 119.914 -0.087 0.000 2.346 367 V HA -0.085 4.083 4.120 0.079 0.000 0.244 367 V C 2.790 178.816 176.094 -0.114 0.000 1.037 367 V CA 2.060 64.310 62.300 -0.083 0.000 1.029 367 V CB -0.832 30.948 31.823 -0.073 0.000 0.663 367 V HN 0.776 nan 8.190 nan 0.000 0.454 368 T N -3.331 111.143 114.554 -0.134 0.000 3.001 368 T HA 0.320 4.717 4.350 0.079 0.000 0.251 368 T C 1.442 176.057 174.700 -0.142 0.000 1.040 368 T CA 0.759 62.792 62.100 -0.113 0.000 0.985 368 T CB 0.714 69.536 68.868 -0.077 0.000 1.011 368 T HN 1.017 nan 8.240 nan 0.000 0.509 369 G N 1.559 110.204 108.800 -0.257 0.000 2.273 369 G HA2 -0.222 3.786 3.960 0.079 0.000 0.280 369 G HA3 -0.222 3.786 3.960 0.079 0.000 0.280 369 G C -0.364 174.495 174.900 -0.068 0.000 1.047 369 G CA 0.258 45.164 45.100 -0.323 0.000 0.869 369 G HN 0.722 nan 8.290 nan 0.000 0.502 370 Q N -0.638 119.168 119.800 0.009 0.000 2.351 370 Q HA 0.716 5.103 4.340 0.079 0.000 0.273 370 Q C -0.057 176.099 176.000 0.261 0.000 1.077 370 Q CA -0.667 55.208 55.803 0.119 0.000 0.843 370 Q CB 1.874 30.651 28.738 0.067 0.000 1.367 370 Q HN 0.218 nan 8.270 nan 0.000 0.449 371 S N 0.072 115.957 115.700 0.308 0.000 2.722 371 S HA 0.272 4.789 4.470 0.079 0.000 0.292 371 S C -1.052 173.817 174.600 0.449 0.000 1.135 371 S CA -0.771 57.711 58.200 0.471 0.000 1.003 371 S CB 0.532 63.902 63.200 0.283 0.000 1.067 371 S HN 0.572 nan 8.310 nan 0.000 0.546 372 W N 3.740 125.203 121.300 0.271 0.000 2.571 372 W HA -0.033 4.673 4.660 0.078 0.000 0.351 372 W C -2.676 173.914 176.519 0.118 0.000 1.106 372 W CA -0.761 56.672 57.345 0.147 0.000 1.158 372 W CB -0.221 29.187 29.460 -0.087 0.000 1.161 372 W HN 0.351 nan 8.180 nan 0.000 0.578 373 P HA -0.113 nan 4.420 nan 0.000 0.268 373 P C 0.538 177.634 177.300 -0.340 0.000 1.205 373 P CA 0.528 63.485 63.100 -0.238 0.000 0.771 373 P CB 0.668 32.241 31.700 -0.212 0.000 0.858 374 E N 1.877 122.000 120.200 -0.129 0.000 2.204 374 E HA -0.184 4.214 4.350 0.079 0.000 0.194 374 E C 1.555 178.096 176.600 -0.099 0.000 0.989 374 E CA 1.762 58.114 56.400 -0.081 0.000 0.824 374 E CB -0.938 28.754 29.700 -0.013 0.000 0.756 374 E HN 0.332 nan 8.360 nan 0.000 0.477 375 S N 0.730 116.381 115.700 -0.081 0.000 2.383 375 S HA -0.154 4.364 4.470 0.079 0.000 0.229 375 S C 2.028 176.545 174.600 -0.140 0.000 1.030 375 S CA 1.219 59.421 58.200 0.004 0.000 1.002 375 S CB -0.705 62.593 63.200 0.162 0.000 0.829 375 S HN 0.366 nan 8.310 nan 0.000 0.467 376 L N 0.558 121.507 121.223 -0.457 0.000 2.156 376 L HA 0.052 4.440 4.340 0.079 0.000 0.208 376 L C 2.536 179.207 176.870 -0.332 0.000 1.095 376 L CA 0.940 55.322 54.840 -0.763 0.000 0.770 376 L CB -0.547 40.562 42.059 -1.583 0.000 0.914 376 L HN 0.334 nan 8.230 nan 0.000 0.439 377 I N -0.510 119.962 120.570 -0.162 0.000 2.142 377 I HA -0.305 3.912 4.170 0.079 0.000 0.240 377 I C 2.747 178.862 176.117 -0.003 0.000 1.078 377 I CA 1.298 62.655 61.300 0.094 0.000 1.343 377 I CB -0.425 37.646 38.000 0.117 0.000 1.046 377 I HN 0.190 nan 8.210 nan 0.000 0.405 378 R N 0.851 121.327 120.500 -0.040 0.000 2.096 378 R HA -0.252 4.135 4.340 0.079 0.000 0.240 378 R C 2.377 178.633 176.300 -0.073 0.000 1.139 378 R CA 1.854 57.932 56.100 -0.036 0.000 0.952 378 R CB -0.495 29.796 30.300 -0.016 0.000 0.854 378 R HN 0.371 nan 8.270 nan 0.000 0.436 379 K N 0.336 120.657 120.400 -0.132 0.000 2.002 379 K HA -0.138 4.230 4.320 0.079 0.000 0.209 379 K C 2.086 178.530 176.600 -0.260 0.000 1.048 379 K CA 2.101 58.253 56.287 -0.225 0.000 0.930 379 K CB -0.051 32.245 32.500 -0.340 0.000 0.714 379 K HN 0.320 nan 8.250 nan 0.000 0.438 380 T N -3.735 110.692 114.554 -0.211 0.000 3.044 380 T HA 0.172 4.569 4.350 0.079 0.000 0.255 380 T C 1.445 175.936 174.700 -0.349 0.000 1.073 380 T CA 0.677 62.627 62.100 -0.251 0.000 1.125 380 T CB 0.134 68.857 68.868 -0.241 0.000 0.908 380 T HN 0.445 nan 8.240 nan 0.000 0.480 381 G N 0.837 109.543 108.800 -0.157 0.000 2.168 381 G HA2 -0.237 3.771 3.960 0.079 0.000 0.263 381 G HA3 -0.237 3.771 3.960 0.079 0.000 0.263 381 G C -0.239 174.662 174.900 0.001 0.000 0.977 381 G CA 0.306 45.355 45.100 -0.085 0.000 0.659 381 G HN 0.613 nan 8.290 nan 0.000 0.533 382 Y N 1.298 121.656 120.300 0.098 0.000 2.310 382 Y HA 0.642 5.239 4.550 0.078 0.000 0.326 382 Y C 1.134 177.065 175.900 0.053 0.000 1.151 382 Y CA -0.778 57.314 58.100 -0.013 0.000 1.195 382 Y CB 1.399 39.735 38.460 -0.207 0.000 1.210 382 Y HN 0.339 nan 8.280 nan 0.000 0.483 383 T N -1.613 112.982 114.554 0.069 0.000 2.910 383 T HA 0.441 4.839 4.350 0.079 0.000 0.287 383 T C 0.786 175.343 174.700 -0.237 0.000 1.050 383 T CA -0.872 61.237 62.100 0.014 0.000 1.011 383 T CB 0.994 69.886 68.868 0.041 0.000 1.195 383 T HN 0.391 nan 8.240 nan 0.000 0.540 384 L N 0.287 121.397 121.223 -0.189 0.000 2.079 384 L HA -0.019 4.368 4.340 0.079 0.000 0.210 384 L C 2.848 179.596 176.870 -0.204 0.000 1.081 384 L CA 1.800 56.471 54.840 -0.281 0.000 0.752 384 L CB -0.900 41.019 42.059 -0.233 0.000 0.896 384 L HN 0.897 nan 8.230 nan 0.000 0.433 385 E N 0.116 120.244 120.200 -0.120 0.000 2.065 385 E HA -0.262 4.135 4.350 0.079 0.000 0.201 385 E C 2.208 178.744 176.600 -0.107 0.000 1.016 385 E CA 2.143 58.491 56.400 -0.086 0.000 0.818 385 E CB -0.095 29.580 29.700 -0.042 0.000 0.749 385 E HN 0.565 nan 8.360 nan 0.000 0.453 386 S N -0.239 115.386 115.700 -0.126 0.000 2.414 386 S HA -0.023 4.495 4.470 0.079 0.000 0.227 386 S C 2.095 176.541 174.600 -0.256 0.000 1.022 386 S CA 0.820 58.933 58.200 -0.144 0.000 0.958 386 S CB -0.298 62.855 63.200 -0.079 0.000 0.797 386 S HN 0.250 nan 8.310 nan 0.000 0.493 387 L N 1.385 122.392 121.223 -0.359 0.000 2.109 387 L HA -0.003 4.385 4.340 0.079 0.000 0.207 387 L C 2.601 179.304 176.870 -0.278 0.000 1.086 387 L CA 1.104 55.693 54.840 -0.417 0.000 0.760 387 L CB -0.586 41.143 42.059 -0.550 0.000 0.910 387 L HN 0.305 nan 8.230 nan 0.000 0.437 388 K N 0.584 120.858 120.400 -0.211 0.000 2.067 388 K HA -0.282 4.086 4.320 0.079 0.000 0.226 388 K C -0.507 176.038 176.600 -0.093 0.000 1.046 388 K CA 2.835 59.043 56.287 -0.131 0.000 0.967 388 K CB -1.144 31.297 32.500 -0.097 0.000 0.749 388 K HN 0.135 nan 8.250 nan 0.000 0.456 389 P HA -0.218 nan 4.420 nan 0.000 0.215 389 P C 1.655 178.944 177.300 -0.019 0.000 1.163 389 P CA 1.572 64.681 63.100 0.016 0.000 0.894 389 P CB -0.166 31.595 31.700 0.100 0.000 0.791 390 C N -1.150 117.987 119.300 -0.273 0.000 2.436 390 C HA -0.096 4.411 4.460 0.079 0.000 0.277 390 C C 2.539 177.365 174.990 -0.273 0.000 1.241 390 C CA 0.576 59.155 59.018 -0.732 0.000 1.721 390 C CB -1.937 25.134 27.740 -1.114 0.000 2.043 390 C HN 0.098 nan 8.230 nan 0.000 0.472 391 L N 1.133 122.239 121.223 -0.196 0.000 2.051 391 L HA -0.176 4.212 4.340 0.079 0.000 0.214 391 L C 2.357 179.245 176.870 0.030 0.000 1.076 391 L CA 2.289 57.089 54.840 -0.066 0.000 0.758 391 L CB -0.810 41.206 42.059 -0.072 0.000 0.890 391 L HN 0.286 nan 8.230 nan 0.000 0.433 392 M N -1.127 118.484 119.600 0.019 0.000 2.117 392 M HA -0.177 4.351 4.480 0.079 0.000 0.262 392 M C 1.938 178.291 176.300 0.088 0.000 1.065 392 M CA 1.446 56.790 55.300 0.073 0.000 1.114 392 M CB -1.458 31.166 32.600 0.040 0.000 1.361 392 M HN 0.245 nan 8.290 nan 0.000 0.408 393 D N 0.010 120.448 120.400 0.063 0.000 2.123 393 D HA -0.069 4.619 4.640 0.079 0.000 0.200 393 D C 2.095 178.522 176.300 0.211 0.000 0.976 393 D CA 0.745 54.791 54.000 0.076 0.000 0.831 393 D CB -0.258 40.541 40.800 -0.002 0.000 0.974 393 D HN 0.186 nan 8.370 nan 0.000 0.469 394 L N 0.347 121.711 121.223 0.236 0.000 2.093 394 L HA -0.111 4.276 4.340 0.079 0.000 0.208 394 L C 2.171 179.175 176.870 0.223 0.000 1.085 394 L CA 1.654 56.618 54.840 0.207 0.000 0.755 394 L CB -0.514 41.568 42.059 0.038 0.000 0.904 394 L HN 0.195 nan 8.230 nan 0.000 0.435 395 H N -1.713 117.422 119.070 0.107 0.000 2.387 395 H HA -0.136 4.467 4.556 0.079 0.000 0.299 395 H C 1.846 177.258 175.328 0.141 0.000 1.090 395 H CA 1.137 57.268 56.048 0.138 0.000 1.332 395 H CB 0.497 30.306 29.762 0.080 0.000 1.386 395 H HN 0.390 nan 8.280 nan 0.000 0.516 396 Q N 0.079 119.892 119.800 0.021 0.000 2.016 396 Q HA -0.094 4.293 4.340 0.079 0.000 0.200 396 Q C 2.408 178.448 176.000 0.066 0.000 0.978 396 Q CA 1.589 57.367 55.803 -0.042 0.000 0.833 396 Q CB -0.828 27.902 28.738 -0.013 0.000 0.895 396 Q HN 0.436 nan 8.270 nan 0.000 0.427 397 T N 1.253 115.901 114.554 0.157 0.000 2.665 397 T HA -0.189 4.208 4.350 0.079 0.000 0.268 397 T C 1.576 176.399 174.700 0.205 0.000 1.035 397 T CA 1.396 63.610 62.100 0.190 0.000 1.151 397 T CB -0.438 68.569 68.868 0.232 0.000 0.862 397 T HN 0.236 nan 8.240 nan 0.000 0.438 398 Y N 1.542 121.868 120.300 0.043 0.000 2.114 398 Y HA -0.108 4.490 4.550 0.080 0.000 0.282 398 Y C 2.134 178.088 175.900 0.090 0.000 1.165 398 Y CA 0.900 59.045 58.100 0.075 0.000 1.148 398 Y CB -0.940 37.598 38.460 0.131 0.000 0.972 398 Y HN 0.186 nan 8.280 nan 0.000 0.504 399 L N -0.183 121.076 121.223 0.061 0.000 2.093 399 L HA -0.204 4.184 4.340 0.079 0.000 0.208 399 L C 2.213 179.090 176.870 0.011 0.000 1.085 399 L CA 1.531 56.331 54.840 -0.067 0.000 0.755 399 L CB -0.354 41.605 42.059 -0.165 0.000 0.904 399 L HN 0.015 nan 8.230 nan 0.000 0.435 400 K N -0.411 120.026 120.400 0.061 0.000 2.404 400 K HA 0.153 4.521 4.320 0.079 0.000 0.194 400 K C 1.885 178.574 176.600 0.148 0.000 1.023 400 K CA 0.496 56.830 56.287 0.078 0.000 1.094 400 K CB 0.349 32.885 32.500 0.060 0.000 0.841 400 K HN 0.206 nan 8.250 nan 0.000 0.523 401 A N 2.650 125.583 122.820 0.188 0.000 1.865 401 A HA -0.123 4.245 4.320 0.079 0.000 0.217 401 A C -0.639 177.075 177.584 0.216 0.000 1.191 401 A CA 1.290 53.470 52.037 0.238 0.000 0.623 401 A CB -1.369 17.831 19.000 0.333 0.000 0.826 401 A HN 0.133 nan 8.150 nan 0.000 0.444 402 P HA -0.102 nan 4.420 nan 0.000 0.222 402 P C 0.807 178.178 177.300 0.118 0.000 1.147 402 P CA 1.258 64.437 63.100 0.132 0.000 0.790 402 P CB -0.020 31.735 31.700 0.091 0.000 0.780 403 Q N -2.815 117.054 119.800 0.115 0.000 2.282 403 Q HA 0.046 4.433 4.340 0.079 0.000 0.206 403 Q C 0.634 176.692 176.000 0.097 0.000 0.878 403 Q CA -0.064 55.789 55.803 0.084 0.000 0.944 403 Q CB -0.419 28.346 28.738 0.045 0.000 1.100 403 Q HN 0.358 nan 8.270 nan 0.000 0.509 404 H N -0.043 119.063 119.070 0.060 0.000 2.897 404 H HA 0.086 4.690 4.556 0.080 0.000 0.347 404 H C 0.956 176.318 175.328 0.057 0.000 1.068 404 H CA 0.724 56.808 56.048 0.059 0.000 1.426 404 H CB 1.172 30.977 29.762 0.072 0.000 1.410 404 H HN 0.266 nan 8.280 nan 0.000 0.597 405 A N 4.740 127.618 122.820 0.096 0.000 1.940 405 A HA -0.186 4.182 4.320 0.079 0.000 0.219 405 A C 0.976 178.712 177.584 0.253 0.000 1.176 405 A CA 1.213 53.337 52.037 0.145 0.000 0.631 405 A CB -0.061 18.971 19.000 0.052 0.000 0.814 405 A HN 0.700 nan 8.150 nan 0.000 0.446 406 Q N -0.601 119.473 119.800 0.458 0.000 2.257 406 Q HA 0.468 4.856 4.340 0.079 0.000 0.255 406 Q C 0.127 176.199 176.000 0.121 0.000 0.920 406 Q CA -0.069 55.862 55.803 0.213 0.000 0.927 406 Q CB 1.465 30.277 28.738 0.123 0.000 1.229 406 Q HN 0.342 nan 8.270 nan 0.000 0.433 407 Q N 0.466 120.331 119.800 0.107 0.000 2.164 407 Q HA 0.195 4.583 4.340 0.079 0.000 0.226 407 Q C 0.622 176.682 176.000 0.101 0.000 0.813 407 Q CA 0.094 55.960 55.803 0.105 0.000 0.978 407 Q CB 0.947 29.750 28.738 0.108 0.000 1.149 407 Q HN 0.570 nan 8.270 nan 0.000 0.489 408 S N 0.879 116.632 115.700 0.088 0.000 2.399 408 S HA -0.056 4.462 4.470 0.079 0.000 0.231 408 S C 1.907 176.571 174.600 0.107 0.000 1.022 408 S CA 0.886 59.138 58.200 0.085 0.000 0.983 408 S CB 0.014 63.259 63.200 0.075 0.000 0.803 408 S HN 0.321 nan 8.310 nan 0.000 0.480 409 I N 1.052 121.700 120.570 0.130 0.000 2.233 409 I HA -0.128 4.089 4.170 0.079 0.000 0.243 409 I C 2.664 179.026 176.117 0.408 0.000 1.093 409 I CA 1.018 62.464 61.300 0.244 0.000 1.380 409 I CB -0.194 37.889 38.000 0.139 0.000 1.067 409 I HN 0.146 nan 8.210 nan 0.000 0.413 410 R N 0.311 121.023 120.500 0.354 0.000 2.081 410 R HA -0.208 4.179 4.340 0.079 0.000 0.235 410 R C 2.235 178.615 176.300 0.133 0.000 1.131 410 R CA 1.415 57.677 56.100 0.269 0.000 0.960 410 R CB -0.306 30.133 30.300 0.232 0.000 0.856 410 R HN 0.213 nan 8.270 nan 0.000 0.436 411 E N 1.010 121.282 120.200 0.121 0.000 2.049 411 E HA -0.227 4.170 4.350 0.079 0.000 0.198 411 E C 1.796 178.430 176.600 0.056 0.000 1.007 411 E CA 1.621 58.066 56.400 0.075 0.000 0.809 411 E CB -0.036 29.705 29.700 0.069 0.000 0.749 411 E HN 0.154 nan 8.360 nan 0.000 0.450 412 K N -0.858 119.577 120.400 0.058 0.000 2.020 412 K HA -0.191 4.176 4.320 0.079 0.000 0.212 412 K C 1.363 177.877 176.600 -0.143 0.000 1.050 412 K CA 1.625 57.875 56.287 -0.061 0.000 0.929 412 K CB -0.361 32.064 32.500 -0.125 0.000 0.714 412 K HN 0.208 nan 8.250 nan 0.000 0.443 413 Y N 0.961 121.209 120.300 -0.087 0.000 2.465 413 Y HA 0.076 4.676 4.550 0.083 0.000 0.311 413 Y C 1.431 177.277 175.900 -0.089 0.000 1.204 413 Y CA 0.349 58.377 58.100 -0.121 0.000 1.272 413 Y CB 0.235 38.534 38.460 -0.269 0.000 1.083 413 Y HN 0.076 nan 8.280 nan 0.000 0.508 414 K N -0.130 120.297 120.400 0.045 0.000 2.243 414 K HA -0.060 4.308 4.320 0.079 0.000 0.201 414 K C 0.825 177.451 176.600 0.043 0.000 1.051 414 K CA 0.027 56.331 56.287 0.028 0.000 0.970 414 K CB 0.069 32.581 32.500 0.021 0.000 0.755 414 K HN 0.197 nan 8.250 nan 0.000 0.465 415 N N 1.055 119.794 118.700 0.065 0.000 2.395 415 N HA -0.082 4.705 4.740 0.079 0.000 0.246 415 N C 0.927 176.440 175.510 0.005 0.000 1.246 415 N CA 0.321 53.398 53.050 0.045 0.000 0.879 415 N CB 1.139 39.679 38.487 0.088 0.000 1.098 415 N HN 0.089 nan 8.380 nan 0.000 0.444 416 S N 3.423 119.084 115.700 -0.065 0.000 2.383 416 S HA -0.219 4.298 4.470 0.079 0.000 0.229 416 S C 1.744 176.165 174.600 -0.298 0.000 1.030 416 S CA 1.227 59.344 58.200 -0.139 0.000 1.002 416 S CB -0.217 62.908 63.200 -0.125 0.000 0.829 416 S HN 0.750 nan 8.310 nan 0.000 0.467 417 K N 0.556 120.752 120.400 -0.340 0.000 2.144 417 K HA -0.188 4.180 4.320 0.079 0.000 0.209 417 K C 0.519 176.666 176.600 -0.755 0.000 1.047 417 K CA 1.768 57.695 56.287 -0.600 0.000 0.927 417 K CB -0.257 31.785 32.500 -0.764 0.000 0.716 417 K HN 0.650 nan 8.250 nan 0.000 0.454 418 Y N -0.682 119.526 120.300 -0.153 0.000 2.681 418 Y HA 0.191 4.786 4.550 0.074 0.000 0.267 418 Y C -0.623 175.416 175.900 0.232 0.000 1.166 418 Y CA -0.421 57.731 58.100 0.087 0.000 1.209 418 Y CB 0.014 38.475 38.460 0.003 0.000 1.161 418 Y HN 0.183 nan 8.280 nan 0.000 0.534 419 H N -1.586 117.533 119.070 0.083 0.000 2.791 419 H HA -0.152 4.452 4.556 0.080 0.000 0.302 419 H C 1.609 176.974 175.328 0.061 0.000 1.198 419 H CA 0.321 56.402 56.048 0.054 0.000 1.145 419 H CB -1.657 28.135 29.762 0.050 0.000 1.385 419 H HN 0.576 nan 8.280 nan 0.000 0.409 420 G N 0.111 108.990 108.800 0.131 0.000 2.467 420 G HA2 -0.278 3.730 3.960 0.079 0.000 0.302 420 G HA3 -0.278 3.730 3.960 0.079 0.000 0.302 420 G C 1.292 176.224 174.900 0.054 0.000 0.930 420 G CA 1.194 46.343 45.100 0.080 0.000 1.008 420 G HN 1.131 nan 8.290 nan 0.000 0.512 421 V N -1.894 118.068 119.914 0.081 0.000 2.759 421 V HA -0.065 4.102 4.120 0.079 0.000 0.256 421 V C 2.632 178.614 176.094 -0.187 0.000 1.080 421 V CA 2.256 64.559 62.300 0.005 0.000 1.101 421 V CB -0.411 31.454 31.823 0.071 0.000 0.698 421 V HN 1.085 nan 8.190 nan 0.000 0.477 422 S N 0.058 115.518 115.700 -0.400 0.000 2.603 422 S HA 0.108 4.625 4.470 0.079 0.000 0.229 422 S C 1.577 176.069 174.600 -0.180 0.000 0.972 422 S CA 1.214 59.027 58.200 -0.646 0.000 0.935 422 S CB -0.602 62.165 63.200 -0.723 0.000 0.769 422 S HN 0.644 nan 8.310 nan 0.000 0.536 423 L N 0.004 121.181 121.223 -0.077 0.000 2.357 423 L HA 0.382 4.770 4.340 0.079 0.000 0.211 423 L C 0.743 177.624 176.870 0.019 0.000 1.075 423 L CA -0.102 54.732 54.840 -0.010 0.000 0.830 423 L CB -0.359 41.699 42.059 -0.001 0.000 0.996 423 L HN 0.216 nan 8.230 nan 0.000 0.467 424 L N 1.257 122.501 121.223 0.035 0.000 2.543 424 L HA -0.113 4.274 4.340 0.079 0.000 0.285 424 L C 0.094 177.010 176.870 0.076 0.000 1.236 424 L CA 0.397 55.274 54.840 0.062 0.000 0.871 424 L CB -0.168 41.945 42.059 0.091 0.000 1.121 424 L HN 0.248 nan 8.230 nan 0.000 0.501 425 N N 3.993 122.707 118.700 0.024 0.000 2.488 425 N HA 0.225 5.013 4.740 0.079 0.000 0.274 425 N C -2.354 173.078 175.510 -0.131 0.000 1.111 425 N CA -1.228 51.795 53.050 -0.044 0.000 0.974 425 N CB 0.434 38.900 38.487 -0.035 0.000 1.089 425 N HN 0.421 nan 8.380 nan 0.000 0.465 426 P HA 0.102 nan 4.420 nan 0.000 0.268 426 P C -2.528 174.683 177.300 -0.148 0.000 1.205 426 P CA -0.809 61.900 63.100 -0.652 0.000 0.771 426 P CB -0.028 31.156 31.700 -0.861 0.000 0.858 427 P HA 0.102 nan 4.420 nan 0.000 0.269 427 P C 0.834 178.255 177.300 0.202 0.000 1.215 427 P CA 0.073 63.246 63.100 0.122 0.000 0.780 427 P CB 0.573 32.407 31.700 0.223 0.000 0.898 428 E N -0.352 119.939 120.200 0.151 0.000 2.112 428 E HA -0.020 4.377 4.350 0.079 0.000 0.190 428 E C 0.509 177.238 176.600 0.215 0.000 0.979 428 E CA 1.019 57.507 56.400 0.146 0.000 0.814 428 E CB -0.050 29.698 29.700 0.081 0.000 0.762 428 E HN 0.618 nan 8.360 nan 0.000 0.460 429 T N -2.845 111.814 114.554 0.176 0.000 2.865 429 T HA 0.511 4.908 4.350 0.079 0.000 0.294 429 T C 0.457 175.141 174.700 -0.028 0.000 1.119 429 T CA -0.831 61.341 62.100 0.121 0.000 1.007 429 T CB 1.325 70.246 68.868 0.088 0.000 1.225 429 T HN -0.038 nan 8.240 nan 0.000 0.515 430 L N 0.282 121.407 121.223 -0.164 0.000 2.749 430 L HA 0.302 4.690 4.340 0.079 0.000 0.242 430 L C 0.431 177.102 176.870 -0.331 0.000 1.103 430 L CA 0.001 54.570 54.840 -0.452 0.000 0.906 430 L CB -0.404 41.396 42.059 -0.431 0.000 1.228 430 L HN 1.053 nan 8.230 nan 0.000 0.517 431 N N 0.183 118.815 118.700 -0.113 0.000 2.671 431 N HA -0.207 4.580 4.740 0.079 0.000 0.261 431 N C -0.842 174.631 175.510 -0.063 0.000 1.053 431 N CA 0.360 53.382 53.050 -0.046 0.000 0.732 431 N CB -1.612 36.886 38.487 0.017 0.000 0.887 431 N HN 0.159 nan 8.380 nan 0.000 0.546 432 L N 0.000 121.184 121.223 -0.065 0.000 2.949 432 L HA 0.000 4.388 4.340 0.079 0.000 0.249 432 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 432 L CB 0.000 42.010 42.059 -0.081 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502