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 1oiy_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 0.000 175.753 176.094 -0.568 0.000 1.182 175 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 175 V CB 0.000 31.864 31.823 0.068 0.000 1.184 176 P HA -0.107 nan 4.420 nan 0.000 0.229 176 P C 1.022 178.072 177.300 -0.418 0.000 1.147 176 P CA 1.340 63.902 63.100 -0.896 0.000 0.766 176 P CB 0.127 31.559 31.700 -0.446 0.000 0.775 177 D N -2.236 117.949 120.400 -0.358 0.000 2.219 177 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 177 D C 0.798 176.734 176.300 -0.608 0.000 0.970 177 D CA 1.349 55.078 54.000 -0.451 0.000 0.851 177 D CB -0.004 40.487 40.800 -0.515 0.000 0.943 177 D HN 0.365 nan 8.370 nan 0.000 0.488 178 Y N -1.274 119.010 120.300 -0.028 0.000 2.563 178 Y HA 0.120 4.670 4.550 -0.000 0.000 0.250 178 Y C 1.645 177.642 175.900 0.162 0.000 1.126 178 Y CA -0.388 57.748 58.100 0.059 0.000 1.231 178 Y CB 0.031 38.526 38.460 0.058 0.000 1.288 178 Y HN -0.080 nan 8.280 nan 0.000 0.537 179 H N 0.753 119.900 119.070 0.129 0.000 2.353 179 H HA -0.206 4.350 4.556 -0.000 0.000 0.298 179 H C 2.065 177.479 175.328 0.144 0.000 1.103 179 H CA 1.980 58.098 56.048 0.117 0.000 1.293 179 H CB -0.020 29.786 29.762 0.074 0.000 1.372 179 H HN 0.503 nan 8.280 nan 0.000 0.501 180 E N 0.120 120.469 120.200 0.250 0.000 2.112 180 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 180 E C 1.410 178.139 176.600 0.216 0.000 0.979 180 E CA 0.744 57.274 56.400 0.217 0.000 0.814 180 E CB 0.235 30.020 29.700 0.141 0.000 0.762 180 E HN 0.364 nan 8.360 nan 0.000 0.460 181 D N 0.922 121.439 120.400 0.195 0.000 2.106 181 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 181 D C 2.088 178.504 176.300 0.193 0.000 0.997 181 D CA 1.314 55.424 54.000 0.183 0.000 0.834 181 D CB -0.338 40.581 40.800 0.199 0.000 0.956 181 D HN 0.315 nan 8.370 nan 0.000 0.448 182 I N 0.386 121.075 120.570 0.198 0.000 2.118 182 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 182 I C 2.471 178.682 176.117 0.157 0.000 1.070 182 I CA 1.377 62.777 61.300 0.167 0.000 1.327 182 I CB -0.422 37.649 38.000 0.118 0.000 1.034 182 I HN 0.072 nan 8.210 nan 0.000 0.405 183 H N 0.877 120.009 119.070 0.103 0.000 2.265 183 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 183 H C 2.298 177.737 175.328 0.184 0.000 1.084 183 H CA 2.625 58.745 56.048 0.120 0.000 1.261 183 H CB -0.450 29.403 29.762 0.153 0.000 1.360 183 H HN 0.148 nan 8.280 nan 0.000 0.487 184 T N -0.279 114.355 114.554 0.134 0.000 2.699 184 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 184 T C 1.619 176.385 174.700 0.109 0.000 1.036 184 T CA 1.713 63.874 62.100 0.101 0.000 1.147 184 T CB -0.734 68.231 68.868 0.161 0.000 0.862 184 T HN 0.431 nan 8.240 nan 0.000 0.446 185 Y N 1.280 121.588 120.300 0.014 0.000 2.242 185 Y HA 0.023 4.573 4.550 -0.000 0.000 0.291 185 Y C 1.995 177.895 175.900 0.002 0.000 1.137 185 Y CA 0.847 58.954 58.100 0.011 0.000 1.181 185 Y CB -0.414 38.053 38.460 0.011 0.000 0.989 185 Y HN 0.163 nan 8.280 nan 0.000 0.527 186 L N -0.538 120.660 121.223 -0.042 0.000 2.156 186 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 186 L C 2.428 179.332 176.870 0.056 0.000 1.095 186 L CA 1.006 55.772 54.840 -0.124 0.000 0.770 186 L CB -0.375 41.466 42.059 -0.363 0.000 0.914 186 L HN 0.108 nan 8.230 nan 0.000 0.439 187 R N -0.077 120.469 120.500 0.076 0.000 2.193 187 R HA -0.122 4.218 4.340 -0.000 0.000 0.213 187 R C 1.968 178.265 176.300 -0.006 0.000 1.055 187 R CA 0.757 56.903 56.100 0.077 0.000 0.995 187 R CB -0.013 30.269 30.300 -0.030 0.000 0.893 187 R HN 0.500 nan 8.270 nan 0.000 0.459 188 E N 0.446 120.604 120.200 -0.069 0.000 2.046 188 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 188 E C 1.554 178.065 176.600 -0.148 0.000 0.982 188 E CA 0.806 57.153 56.400 -0.089 0.000 0.800 188 E CB 0.143 29.795 29.700 -0.080 0.000 0.756 188 E HN -0.024 nan 8.360 nan 0.000 0.449 189 M N 1.609 121.035 119.600 -0.289 0.000 2.319 189 M HA -0.093 4.386 4.480 -0.000 0.000 0.265 189 M C 2.006 178.251 176.300 -0.092 0.000 1.068 189 M CA 1.470 56.610 55.300 -0.266 0.000 1.118 189 M CB -0.722 31.608 32.600 -0.450 0.000 1.395 189 M HN 0.329 nan 8.290 nan 0.000 0.435 190 E N -0.593 119.600 120.200 -0.012 0.000 2.153 190 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 190 E C 1.712 178.328 176.600 0.026 0.000 0.988 190 E CA 1.494 57.927 56.400 0.055 0.000 0.811 190 E CB -0.546 29.240 29.700 0.143 0.000 0.746 190 E HN 0.283 nan 8.360 nan 0.000 0.466 191 V N 1.587 121.505 119.914 0.007 0.000 2.270 191 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 191 V C 2.295 178.388 176.094 -0.002 0.000 1.043 191 V CA 2.212 64.515 62.300 0.005 0.000 1.014 191 V CB -0.526 31.299 31.823 0.003 0.000 0.645 191 V HN 0.208 nan 8.190 nan 0.000 0.447 192 K N -0.708 119.681 120.400 -0.018 0.000 2.280 192 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 192 K C 1.779 178.375 176.600 -0.007 0.000 1.047 192 K CA 1.506 57.783 56.287 -0.016 0.000 0.942 192 K CB -0.305 32.178 32.500 -0.028 0.000 0.739 192 K HN 0.458 nan 8.250 nan 0.000 0.457 193 C N 0.766 120.065 119.300 -0.002 0.000 2.906 193 C HA 0.145 4.605 4.460 -0.000 0.000 0.274 193 C C 0.718 175.726 174.990 0.030 0.000 1.257 193 C CA -0.862 58.164 59.018 0.013 0.000 1.695 193 C CB -0.660 27.089 27.740 0.015 0.000 1.958 193 C HN 0.279 nan 8.230 nan 0.000 0.619 194 K N 3.101 123.518 120.400 0.028 0.000 2.416 194 K HA 0.144 4.464 4.320 -0.000 0.000 0.283 194 K C -2.118 174.506 176.600 0.039 0.000 1.037 194 K CA -0.800 55.511 56.287 0.039 0.000 0.995 194 K CB 0.569 33.089 32.500 0.032 0.000 0.938 194 K HN 0.159 nan 8.250 nan 0.000 0.475 195 P HA -0.028 nan 4.420 nan 0.000 0.269 195 P C -1.079 176.273 177.300 0.086 0.000 1.215 195 P CA -0.058 63.081 63.100 0.065 0.000 0.780 195 P CB 0.526 32.288 31.700 0.103 0.000 0.898 196 K N 1.651 122.108 120.400 0.094 0.000 2.379 196 K HA 0.105 4.425 4.320 -0.000 0.000 0.284 196 K C 0.847 177.536 176.600 0.149 0.000 1.044 196 K CA -0.386 55.959 56.287 0.097 0.000 0.974 196 K CB 0.257 32.805 32.500 0.079 0.000 0.962 196 K HN 0.108 nan 8.250 nan 0.000 0.474 197 V N 3.665 123.615 119.914 0.061 0.000 2.759 197 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 197 V C 1.755 177.836 176.094 -0.022 0.000 1.080 197 V CA 1.874 64.181 62.300 0.012 0.000 1.101 197 V CB -0.301 31.495 31.823 -0.044 0.000 0.698 197 V HN 0.994 nan 8.190 nan 0.000 0.477 198 G N -0.677 108.128 108.800 0.008 0.000 3.141 198 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 198 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 198 G C 1.160 176.043 174.900 -0.029 0.000 1.170 198 G CA 0.380 45.462 45.100 -0.028 0.000 0.769 198 G HN 0.696 nan 8.290 nan 0.000 0.546 199 Y N -0.563 119.728 120.300 -0.016 0.000 2.352 199 Y HA 0.088 4.638 4.550 -0.000 0.000 0.292 199 Y C 2.226 178.123 175.900 -0.005 0.000 1.136 199 Y CA 1.088 59.181 58.100 -0.011 0.000 1.227 199 Y CB -0.239 38.217 38.460 -0.005 0.000 0.991 199 Y HN 0.150 nan 8.280 nan 0.000 0.545 200 M N 1.073 120.382 119.600 -0.485 0.000 2.254 200 M HA 0.004 4.483 4.480 -0.000 0.000 0.265 200 M C 2.051 178.289 176.300 -0.105 0.000 1.066 200 M CA 1.458 56.569 55.300 -0.315 0.000 1.123 200 M CB -0.399 31.948 32.600 -0.422 0.000 1.388 200 M HN 0.229 nan 8.290 nan 0.000 0.425 201 K N -0.337 120.002 120.400 -0.101 0.000 2.152 201 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 201 K C 1.308 177.899 176.600 -0.014 0.000 1.048 201 K CA 1.160 57.416 56.287 -0.052 0.000 0.933 201 K CB 0.077 32.546 32.500 -0.053 0.000 0.721 201 K HN 0.262 nan 8.250 nan 0.000 0.447 202 K N 0.198 120.606 120.400 0.013 0.000 2.417 202 K HA 0.050 4.370 4.320 -0.000 0.000 0.196 202 K C -0.193 176.439 176.600 0.053 0.000 1.023 202 K CA 0.152 56.460 56.287 0.034 0.000 1.122 202 K CB 0.615 33.143 32.500 0.048 0.000 0.850 202 K HN 0.083 nan 8.250 nan 0.000 0.521 203 Q N 1.362 121.200 119.800 0.062 0.000 2.390 203 Q HA 0.123 4.463 4.340 -0.000 0.000 0.249 203 Q C -1.784 174.243 176.000 0.044 0.000 0.996 203 Q CA -1.740 54.110 55.803 0.078 0.000 0.899 203 Q CB 1.360 30.177 28.738 0.131 0.000 1.216 203 Q HN 0.030 nan 8.270 nan 0.000 0.465 204 P HA -0.182 nan 4.420 nan 0.000 0.215 204 P C 0.558 177.873 177.300 0.026 0.000 1.157 204 P CA 1.399 64.513 63.100 0.024 0.000 0.874 204 P CB 0.556 32.269 31.700 0.022 0.000 0.790 205 D N -1.233 119.189 120.400 0.036 0.000 2.407 205 D HA 0.089 4.729 4.640 -0.000 0.000 0.208 205 D C 0.832 177.156 176.300 0.041 0.000 1.083 205 D CA -0.200 53.821 54.000 0.034 0.000 0.844 205 D CB 0.197 41.019 40.800 0.036 0.000 0.967 205 D HN 0.172 nan 8.370 nan 0.000 0.506 206 I N -0.972 119.630 120.570 0.054 0.000 2.797 206 I HA 0.622 4.792 4.170 -0.000 0.000 0.307 206 I C -0.633 175.509 176.117 0.043 0.000 1.033 206 I CA -0.579 60.757 61.300 0.059 0.000 1.071 206 I CB 2.053 40.108 38.000 0.091 0.000 1.255 206 I HN -0.142 nan 8.210 nan 0.000 0.445 207 T N -0.178 114.397 114.554 0.035 0.000 2.907 207 T HA 0.372 4.721 4.350 -0.000 0.000 0.290 207 T C 0.651 175.359 174.700 0.013 0.000 1.066 207 T CA -0.833 61.273 62.100 0.010 0.000 1.012 207 T CB 1.484 70.355 68.868 0.006 0.000 1.184 207 T HN 0.640 nan 8.240 nan 0.000 0.522 208 N N 1.130 119.821 118.700 -0.014 0.000 2.094 208 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 208 N C 2.112 177.644 175.510 0.037 0.000 1.023 208 N CA 1.851 54.900 53.050 -0.001 0.000 0.857 208 N CB -0.659 37.816 38.487 -0.021 0.000 1.013 208 N HN 0.758 nan 8.380 nan 0.000 0.426 209 S N 0.702 116.419 115.700 0.028 0.000 2.382 209 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 209 S C 1.925 176.558 174.600 0.055 0.000 1.027 209 S CA 0.851 59.074 58.200 0.038 0.000 0.991 209 S CB -0.089 63.119 63.200 0.013 0.000 0.823 209 S HN 0.255 nan 8.310 nan 0.000 0.469 210 M N 0.309 119.939 119.600 0.051 0.000 2.349 210 M HA 0.106 4.586 4.480 -0.000 0.000 0.266 210 M C 2.554 178.904 176.300 0.083 0.000 1.076 210 M CA 0.893 56.228 55.300 0.058 0.000 1.126 210 M CB -0.295 32.336 32.600 0.050 0.000 1.392 210 M HN 0.320 nan 8.290 nan 0.000 0.440 211 R N 1.004 121.560 120.500 0.093 0.000 2.066 211 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 211 R C 2.255 178.625 176.300 0.117 0.000 1.131 211 R CA 1.625 57.794 56.100 0.117 0.000 0.955 211 R CB -0.233 30.141 30.300 0.123 0.000 0.851 211 R HN 0.342 nan 8.270 nan 0.000 0.432 212 A N 0.917 123.804 122.820 0.113 0.000 1.933 212 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 212 A C 2.123 179.788 177.584 0.135 0.000 1.175 212 A CA 1.313 53.428 52.037 0.129 0.000 0.628 212 A CB -0.468 18.643 19.000 0.184 0.000 0.814 212 A HN 0.361 nan 8.150 nan 0.000 0.444 213 I N -0.934 119.711 120.570 0.126 0.000 2.179 213 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 213 I C 2.413 178.630 176.117 0.166 0.000 1.088 213 I CA 1.232 62.609 61.300 0.128 0.000 1.357 213 I CB -0.210 37.842 38.000 0.087 0.000 1.051 213 I HN 0.428 nan 8.210 nan 0.000 0.409 214 L N 0.362 121.682 121.223 0.160 0.000 2.046 214 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 214 L C 2.348 179.383 176.870 0.274 0.000 1.077 214 L CA 1.827 56.806 54.840 0.231 0.000 0.747 214 L CB -0.528 41.642 42.059 0.185 0.000 0.896 214 L HN -0.010 nan 8.230 nan 0.000 0.432 215 V N -0.022 119.994 119.914 0.170 0.000 2.343 215 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 215 V C 2.442 178.599 176.094 0.104 0.000 1.051 215 V CA 2.051 64.416 62.300 0.109 0.000 1.036 215 V CB -0.855 30.996 31.823 0.047 0.000 0.654 215 V HN 0.593 nan 8.190 nan 0.000 0.451 216 D N -1.449 119.028 120.400 0.129 0.000 2.218 216 D HA -0.230 4.410 4.640 -0.000 0.000 0.204 216 D C 1.968 178.377 176.300 0.181 0.000 0.976 216 D CA 1.287 55.358 54.000 0.118 0.000 0.853 216 D CB 0.050 40.922 40.800 0.120 0.000 0.939 216 D HN 0.630 nan 8.370 nan 0.000 0.481 217 W N 1.535 122.866 121.300 0.052 0.000 2.409 217 W HA -0.033 4.626 4.660 -0.000 0.000 0.299 217 W C 2.141 178.706 176.519 0.076 0.000 1.203 217 W CA 0.729 58.113 57.345 0.065 0.000 1.298 217 W CB -0.616 28.887 29.460 0.071 0.000 1.127 217 W HN -0.113 nan 8.180 nan 0.000 0.528 218 L N 0.024 121.208 121.223 -0.065 0.000 2.013 218 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 218 L C 2.360 179.114 176.870 -0.192 0.000 1.073 218 L CA 1.726 56.411 54.840 -0.258 0.000 0.753 218 L CB -1.493 40.532 42.059 -0.058 0.000 0.890 218 L HN -0.147 nan 8.230 nan 0.000 0.432 219 V N -0.162 119.703 119.914 -0.081 0.000 2.278 219 V HA -0.359 3.761 4.120 -0.000 0.000 0.251 219 V C 2.466 178.527 176.094 -0.054 0.000 1.062 219 V CA 2.096 64.371 62.300 -0.042 0.000 1.038 219 V CB -0.577 31.245 31.823 -0.002 0.000 0.646 219 V HN 0.487 nan 8.190 nan 0.000 0.447 220 E N -0.287 119.865 120.200 -0.079 0.000 2.038 220 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 220 E C 2.295 178.814 176.600 -0.134 0.000 1.000 220 E CA 1.725 58.082 56.400 -0.072 0.000 0.803 220 E CB -0.307 29.376 29.700 -0.027 0.000 0.750 220 E HN 0.478 nan 8.360 nan 0.000 0.448 221 V N 1.068 120.801 119.914 -0.301 0.000 2.282 221 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 221 V C 2.424 178.496 176.094 -0.037 0.000 1.057 221 V CA 2.123 64.287 62.300 -0.228 0.000 1.032 221 V CB -1.249 30.291 31.823 -0.472 0.000 0.645 221 V HN 0.442 nan 8.190 nan 0.000 0.447 222 G N -0.418 108.350 108.800 -0.054 0.000 2.513 222 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 222 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 222 G C 1.479 176.399 174.900 0.033 0.000 1.160 222 G CA 1.049 46.162 45.100 0.021 0.000 0.767 222 G HN 0.515 nan 8.290 nan 0.000 0.571 223 E N 0.347 120.547 120.200 -0.000 0.000 2.047 223 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 223 E C 2.389 178.955 176.600 -0.056 0.000 0.987 223 E CA 1.290 57.687 56.400 -0.006 0.000 0.799 223 E CB -0.335 29.363 29.700 -0.004 0.000 0.752 223 E HN 0.562 nan 8.360 nan 0.000 0.449 224 E N 0.044 120.173 120.200 -0.118 0.000 2.204 224 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 224 E C 0.818 177.123 176.600 -0.492 0.000 0.990 224 E CA 1.135 57.356 56.400 -0.297 0.000 0.821 224 E CB -0.175 29.304 29.700 -0.369 0.000 0.750 224 E HN 0.340 nan 8.360 nan 0.000 0.477 225 Y N -0.312 119.945 120.300 -0.072 0.000 2.584 225 Y HA 0.347 4.897 4.550 -0.000 0.000 0.254 225 Y C -0.285 175.600 175.900 -0.025 0.000 1.177 225 Y CA -0.369 57.690 58.100 -0.069 0.000 1.216 225 Y CB 0.426 38.816 38.460 -0.116 0.000 1.172 225 Y HN -0.191 nan 8.280 nan 0.000 0.529 226 K N 0.985 121.425 120.400 0.067 0.000 3.257 226 K HA -0.188 4.132 4.320 -0.000 0.000 0.270 226 K C -0.869 175.789 176.600 0.097 0.000 0.984 226 K CA 0.302 56.626 56.287 0.061 0.000 0.739 226 K CB -1.662 30.857 32.500 0.031 0.000 1.351 226 K HN 0.357 nan 8.250 nan 0.000 0.463 227 L N 1.171 122.460 121.223 0.110 0.000 2.375 227 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 227 L C 1.116 178.051 176.870 0.109 0.000 1.107 227 L CA -0.948 53.961 54.840 0.116 0.000 0.806 227 L CB 0.866 42.996 42.059 0.119 0.000 1.146 227 L HN 0.216 nan 8.230 nan 0.000 0.447 228 Q N 1.766 121.629 119.800 0.105 0.000 2.304 228 Q HA -0.055 4.285 4.340 -0.000 0.000 0.301 228 Q C 0.673 176.748 176.000 0.125 0.000 1.063 228 Q CA 0.141 56.009 55.803 0.108 0.000 0.947 228 Q CB 0.331 29.122 28.738 0.089 0.000 1.201 228 Q HN 0.462 nan 8.270 nan 0.000 0.389 229 N N 2.208 121.000 118.700 0.154 0.000 2.094 229 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 229 N C 1.409 177.041 175.510 0.203 0.000 1.023 229 N CA 1.362 54.528 53.050 0.194 0.000 0.857 229 N CB 0.017 38.641 38.487 0.227 0.000 1.013 229 N HN 0.564 nan 8.380 nan 0.000 0.426 230 E N 0.447 120.709 120.200 0.104 0.000 2.097 230 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 230 E C 1.506 178.155 176.600 0.082 0.000 1.000 230 E CA 1.698 58.128 56.400 0.050 0.000 0.804 230 E CB -0.578 29.140 29.700 0.030 0.000 0.740 230 E HN 0.371 nan 8.360 nan 0.000 0.454 231 T N 1.384 115.992 114.554 0.088 0.000 2.759 231 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 231 T C 1.823 176.535 174.700 0.019 0.000 1.042 231 T CA 1.168 63.307 62.100 0.065 0.000 1.140 231 T CB -0.321 68.600 68.868 0.088 0.000 0.864 231 T HN 0.179 nan 8.240 nan 0.000 0.455 232 L N 0.344 121.600 121.223 0.054 0.000 1.994 232 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 232 L C 2.683 179.527 176.870 -0.044 0.000 1.071 232 L CA 1.819 56.660 54.840 0.001 0.000 0.745 232 L CB -0.503 41.564 42.059 0.013 0.000 0.892 232 L HN 0.411 nan 8.230 nan 0.000 0.431 233 H N -0.244 118.778 119.070 -0.080 0.000 2.352 233 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 233 H C 2.413 177.624 175.328 -0.195 0.000 1.097 233 H CA 1.807 57.795 56.048 -0.101 0.000 1.311 233 H CB 0.014 29.736 29.762 -0.067 0.000 1.377 233 H HN 0.369 nan 8.280 nan 0.000 0.504 234 L N 0.247 121.386 121.223 -0.139 0.000 1.989 234 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 234 L C 3.021 179.354 176.870 -0.896 0.000 1.071 234 L CA 1.029 55.568 54.840 -0.501 0.000 0.749 234 L CB -0.524 41.272 42.059 -0.439 0.000 0.890 234 L HN 0.229 nan 8.230 nan 0.000 0.431 235 A N -0.281 122.208 122.820 -0.551 0.000 1.892 235 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 235 A C 2.304 179.747 177.584 -0.235 0.000 1.188 235 A CA 2.228 54.034 52.037 -0.385 0.000 0.631 235 A CB -0.998 17.912 19.000 -0.149 0.000 0.822 235 A HN 0.231 nan 8.150 nan 0.000 0.447 236 V N 1.381 121.192 119.914 -0.171 0.000 2.255 236 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 236 V C 2.545 178.612 176.094 -0.046 0.000 1.051 236 V CA 2.210 64.464 62.300 -0.078 0.000 1.018 236 V CB -1.155 30.616 31.823 -0.087 0.000 0.641 236 V HN 0.821 nan 8.190 nan 0.000 0.445 237 N N 0.002 118.641 118.700 -0.101 0.000 2.061 237 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 237 N C 1.986 177.566 175.510 0.117 0.000 1.030 237 N CA 2.212 55.254 53.050 -0.013 0.000 0.856 237 N CB -0.257 38.198 38.487 -0.053 0.000 1.023 237 N HN 0.516 nan 8.380 nan 0.000 0.424 238 Y N 1.085 121.367 120.300 -0.029 0.000 2.224 238 Y HA -0.054 4.496 4.550 -0.000 0.000 0.289 238 Y C 2.471 178.366 175.900 -0.008 0.000 1.146 238 Y CA 0.263 58.340 58.100 -0.038 0.000 1.182 238 Y CB -0.797 37.614 38.460 -0.081 0.000 0.983 238 Y HN 0.101 nan 8.280 nan 0.000 0.524 239 I N -0.087 120.563 120.570 0.134 0.000 2.233 239 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 239 I C 1.940 178.097 176.117 0.067 0.000 1.093 239 I CA 1.402 62.755 61.300 0.089 0.000 1.380 239 I CB -0.285 37.756 38.000 0.068 0.000 1.067 239 I HN 0.048 nan 8.210 nan 0.000 0.413 240 D N 0.602 121.035 120.400 0.055 0.000 2.144 240 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 240 D C 2.327 178.532 176.300 -0.158 0.000 0.984 240 D CA 1.205 55.193 54.000 -0.021 0.000 0.834 240 D CB -0.197 40.680 40.800 0.129 0.000 0.955 240 D HN 0.281 nan 8.370 nan 0.000 0.465 241 R N -0.680 119.808 120.500 -0.019 0.000 2.093 241 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 241 R C 2.190 178.452 176.300 -0.063 0.000 1.101 241 R CA 0.344 56.423 56.100 -0.035 0.000 0.979 241 R CB -0.347 29.973 30.300 0.032 0.000 0.877 241 R HN 0.125 nan 8.270 nan 0.000 0.441 242 F N 1.182 121.049 119.950 -0.139 0.000 2.134 242 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 242 F C 1.655 177.336 175.800 -0.198 0.000 1.097 242 F CA 1.434 59.350 58.000 -0.140 0.000 1.264 242 F CB 0.028 38.969 39.000 -0.099 0.000 1.001 242 F HN -0.070 nan 8.300 nan 0.000 0.479 243 L N -0.986 120.158 121.223 -0.133 0.000 2.395 243 L HA -0.106 4.234 4.340 -0.000 0.000 0.218 243 L C 2.306 178.793 176.870 -0.638 0.000 1.130 243 L CA 0.566 55.192 54.840 -0.357 0.000 0.826 243 L CB -0.622 41.189 42.059 -0.412 0.000 0.941 243 L HN 0.055 nan 8.230 nan 0.000 0.451 244 S N -0.489 114.843 115.700 -0.613 0.000 2.447 244 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 244 S C 1.852 176.345 174.600 -0.179 0.000 1.006 244 S CA 1.480 59.474 58.200 -0.343 0.000 0.957 244 S CB 0.055 63.134 63.200 -0.202 0.000 0.773 244 S HN 0.644 nan 8.310 nan 0.000 0.507 245 S N -1.184 114.369 115.700 -0.245 0.000 2.679 245 S HA 0.381 4.851 4.470 -0.000 0.000 0.258 245 S C 0.169 174.612 174.600 -0.263 0.000 1.068 245 S CA -0.489 57.588 58.200 -0.206 0.000 1.115 245 S CB 0.270 63.354 63.200 -0.192 0.000 1.078 245 S HN 0.130 nan 8.310 nan 0.000 0.603 246 M N 3.732 123.096 119.600 -0.394 0.000 2.072 246 M HA 0.453 4.932 4.480 -0.000 0.000 0.331 246 M C -0.401 175.797 176.300 -0.170 0.000 1.004 246 M CA -0.271 54.789 55.300 -0.401 0.000 0.952 246 M CB 1.112 33.144 32.600 -0.946 0.000 1.511 246 M HN 0.370 nan 8.290 nan 0.000 0.422 247 S N 2.807 118.464 115.700 -0.073 0.000 2.523 247 S HA 0.708 5.178 4.470 -0.000 0.000 0.275 247 S C -0.156 174.472 174.600 0.046 0.000 1.281 247 S CA -0.669 57.537 58.200 0.009 0.000 1.050 247 S CB 1.186 64.394 63.200 0.015 0.000 0.937 247 S HN 0.509 nan 8.310 nan 0.000 0.492 248 V N 3.903 123.867 119.914 0.084 0.000 2.789 248 V HA 0.380 4.500 4.120 -0.000 0.000 0.311 248 V C -0.046 176.097 176.094 0.081 0.000 1.073 248 V CA -0.973 61.388 62.300 0.102 0.000 0.921 248 V CB 1.831 33.748 31.823 0.158 0.000 1.009 248 V HN 0.929 nan 8.190 nan 0.000 0.426 249 L N 4.345 125.608 121.223 0.068 0.000 2.439 249 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 249 L C 2.009 178.917 176.870 0.063 0.000 1.179 249 L CA -0.214 54.660 54.840 0.057 0.000 0.828 249 L CB 0.596 42.685 42.059 0.049 0.000 1.106 249 L HN 0.826 nan 8.230 nan 0.000 0.467 250 R N 1.891 122.422 120.500 0.052 0.000 2.127 250 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 250 R C 1.562 177.894 176.300 0.054 0.000 1.134 250 R CA 1.477 57.607 56.100 0.050 0.000 0.975 250 R CB -0.812 29.509 30.300 0.035 0.000 0.865 250 R HN 0.827 nan 8.270 nan 0.000 0.447 251 G N 0.751 109.584 108.800 0.055 0.000 2.625 251 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 251 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 251 G C 1.217 176.211 174.900 0.156 0.000 1.132 251 G CA 0.149 45.292 45.100 0.072 0.000 0.782 251 G HN 0.153 nan 8.290 nan 0.000 0.538 252 K N -0.532 119.941 120.400 0.120 0.000 2.380 252 K HA 0.261 4.581 4.320 -0.000 0.000 0.198 252 K C 1.988 178.608 176.600 0.034 0.000 1.070 252 K CA -0.342 56.003 56.287 0.097 0.000 1.040 252 K CB 0.031 32.566 32.500 0.060 0.000 0.903 252 K HN 0.303 nan 8.250 nan 0.000 0.549 253 L N 2.150 123.411 121.223 0.064 0.000 2.013 253 L HA -0.201 4.138 4.340 -0.000 0.000 0.212 253 L C 2.403 179.294 176.870 0.035 0.000 1.073 253 L CA 1.946 56.818 54.840 0.054 0.000 0.753 253 L CB -0.322 41.782 42.059 0.076 0.000 0.890 253 L HN 0.223 nan 8.230 nan 0.000 0.432 254 Q N -1.245 118.589 119.800 0.057 0.000 2.181 254 Q HA -0.248 4.092 4.340 -0.000 0.000 0.205 254 Q C 2.190 178.191 176.000 0.002 0.000 0.980 254 Q CA 1.836 57.668 55.803 0.048 0.000 0.862 254 Q CB -0.194 28.553 28.738 0.016 0.000 0.905 254 Q HN 0.532 nan 8.270 nan 0.000 0.429 255 L N -0.381 120.684 121.223 -0.262 0.000 2.056 255 L HA -0.131 4.208 4.340 -0.000 0.000 0.207 255 L C 2.089 178.778 176.870 -0.302 0.000 1.078 255 L CA 1.314 55.806 54.840 -0.579 0.000 0.749 255 L CB -0.571 40.943 42.059 -0.908 0.000 0.901 255 L HN 0.053 nan 8.230 nan 0.000 0.433 256 V N 0.081 119.844 119.914 -0.251 0.000 2.233 256 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 256 V C 2.644 178.626 176.094 -0.186 0.000 1.050 256 V CA 1.927 64.031 62.300 -0.327 0.000 1.010 256 V CB -1.919 29.714 31.823 -0.316 0.000 0.637 256 V HN 0.586 nan 8.190 nan 0.000 0.444 257 G N -0.519 108.264 108.800 -0.027 0.000 2.469 257 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 257 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 257 G C 1.664 176.661 174.900 0.162 0.000 1.136 257 G CA 1.715 46.882 45.100 0.113 0.000 0.759 257 G HN 0.500 nan 8.290 nan 0.000 0.562 258 T N 1.474 116.137 114.554 0.180 0.000 2.770 258 T HA 0.107 4.456 4.350 -0.000 0.000 0.263 258 T C 2.862 177.543 174.700 -0.032 0.000 1.039 258 T CA 1.415 63.647 62.100 0.220 0.000 1.142 258 T CB -0.414 68.618 68.868 0.274 0.000 0.868 258 T HN 0.371 nan 8.240 nan 0.000 0.435 259 A N 1.734 124.481 122.820 -0.121 0.000 1.883 259 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 259 A C 2.670 180.146 177.584 -0.180 0.000 1.186 259 A CA 2.024 53.943 52.037 -0.197 0.000 0.624 259 A CB -1.261 17.603 19.000 -0.225 0.000 0.822 259 A HN 0.507 nan 8.150 nan 0.000 0.444 260 A N -1.244 121.501 122.820 -0.125 0.000 1.940 260 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 260 A C 2.191 179.777 177.584 0.003 0.000 1.176 260 A CA 2.316 54.350 52.037 -0.005 0.000 0.631 260 A CB -0.457 18.563 19.000 0.034 0.000 0.814 260 A HN 0.581 nan 8.150 nan 0.000 0.446 261 M N -0.903 118.662 119.600 -0.058 0.000 2.319 261 M HA 0.060 4.540 4.480 -0.000 0.000 0.265 261 M C 1.737 177.910 176.300 -0.213 0.000 1.068 261 M CA 1.216 56.488 55.300 -0.046 0.000 1.118 261 M CB -0.317 32.335 32.600 0.086 0.000 1.395 261 M HN 0.423 nan 8.290 nan 0.000 0.435 262 L N -0.941 119.969 121.223 -0.521 0.000 2.179 262 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 262 L C 1.720 178.404 176.870 -0.310 0.000 1.096 262 L CA 1.557 55.892 54.840 -0.842 0.000 0.779 262 L CB -0.427 41.027 42.059 -1.008 0.000 0.922 262 L HN 0.336 nan 8.230 nan 0.000 0.443 263 L N -0.211 120.919 121.223 -0.155 0.000 2.044 263 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 263 L C 2.761 179.717 176.870 0.144 0.000 1.075 263 L CA 1.090 55.920 54.840 -0.017 0.000 0.747 263 L CB -0.805 41.224 42.059 -0.049 0.000 0.903 263 L HN 0.381 nan 8.230 nan 0.000 0.435 264 A N -0.636 122.304 122.820 0.200 0.000 1.933 264 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 264 A C 2.466 180.151 177.584 0.169 0.000 1.175 264 A CA 2.103 54.254 52.037 0.192 0.000 0.628 264 A CB -0.532 18.452 19.000 -0.026 0.000 0.814 264 A HN 0.407 nan 8.150 nan 0.000 0.444 265 S N -0.264 115.497 115.700 0.102 0.000 2.368 265 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 265 S C 1.926 176.595 174.600 0.114 0.000 1.029 265 S CA 1.561 59.833 58.200 0.119 0.000 0.988 265 S CB -0.224 63.066 63.200 0.150 0.000 0.838 265 S HN 0.632 nan 8.310 nan 0.000 0.462 266 K N 0.262 120.716 120.400 0.090 0.000 2.097 266 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 266 K C 1.830 178.506 176.600 0.128 0.000 1.049 266 K CA 1.340 57.676 56.287 0.082 0.000 0.933 266 K CB -0.242 32.291 32.500 0.054 0.000 0.717 266 K HN 0.337 nan 8.250 nan 0.000 0.442 267 F N 1.453 121.424 119.950 0.034 0.000 2.098 267 F HA -0.158 4.369 4.527 -0.000 0.000 0.294 267 F C 2.315 178.131 175.800 0.028 0.000 1.107 267 F CA 1.596 59.622 58.000 0.043 0.000 1.234 267 F CB 0.117 39.172 39.000 0.091 0.000 1.002 267 F HN -0.074 nan 8.300 nan 0.000 0.472 268 E N 0.180 120.524 120.200 0.240 0.000 2.166 268 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 268 E C 0.351 176.959 176.600 0.012 0.000 0.967 268 E CA 0.229 56.700 56.400 0.118 0.000 0.840 268 E CB -0.147 29.692 29.700 0.232 0.000 0.795 268 E HN 0.240 nan 8.360 nan 0.000 0.470 269 E N 0.554 120.775 120.200 0.035 0.000 2.366 269 E HA 0.054 4.404 4.350 -0.000 0.000 0.266 269 E C 1.316 177.874 176.600 -0.071 0.000 1.051 269 E CA -0.040 56.366 56.400 0.010 0.000 0.884 269 E CB 1.070 30.811 29.700 0.069 0.000 1.006 269 E HN 0.243 nan 8.360 nan 0.000 0.417 270 I N 0.879 121.363 120.570 -0.144 0.000 2.202 270 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 270 I C 0.327 176.160 176.117 -0.473 0.000 1.091 270 I CA 1.267 62.344 61.300 -0.370 0.000 1.368 270 I CB -0.057 37.620 38.000 -0.539 0.000 1.058 270 I HN 0.369 nan 8.210 nan 0.000 0.410 271 Y N 2.271 122.585 120.300 0.024 0.000 2.686 271 Y HA 0.377 4.927 4.550 -0.000 0.000 0.331 271 Y C -2.224 173.704 175.900 0.046 0.000 0.996 271 Y CA -3.330 54.788 58.100 0.030 0.000 1.293 271 Y CB -0.211 38.265 38.460 0.026 0.000 1.092 271 Y HN -0.009 nan 8.280 nan 0.000 0.524 272 P HA 0.174 nan 4.420 nan 0.000 0.271 272 P C -2.606 174.789 177.300 0.159 0.000 1.216 272 P CA -1.362 61.832 63.100 0.158 0.000 0.776 272 P CB 0.758 32.533 31.700 0.124 0.000 0.881 273 P HA 0.051 nan 4.420 nan 0.000 0.266 273 P C 0.243 177.639 177.300 0.160 0.000 1.195 273 P CA 0.118 63.197 63.100 -0.034 0.000 0.768 273 P CB 0.334 31.682 31.700 -0.587 0.000 0.838 274 E N 1.451 121.689 120.200 0.064 0.000 2.371 274 E HA 0.069 4.419 4.350 -0.000 0.000 0.257 274 E C 0.405 177.129 176.600 0.207 0.000 1.134 274 E CA -0.823 55.648 56.400 0.117 0.000 0.919 274 E CB 0.409 30.146 29.700 0.062 0.000 1.025 274 E HN 0.039 nan 8.360 nan 0.000 0.438 275 V N 1.996 122.025 119.914 0.190 0.000 2.332 275 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 275 V C 2.410 178.642 176.094 0.230 0.000 1.055 275 V CA 2.511 64.948 62.300 0.228 0.000 1.038 275 V CB -1.128 30.762 31.823 0.112 0.000 0.651 275 V HN 0.871 nan 8.190 nan 0.000 0.450 276 A N -0.042 122.865 122.820 0.144 0.000 1.958 276 A HA -0.302 4.017 4.320 -0.000 0.000 0.221 276 A C 2.125 179.784 177.584 0.125 0.000 1.178 276 A CA 2.197 54.309 52.037 0.126 0.000 0.642 276 A CB -0.484 18.563 19.000 0.077 0.000 0.816 276 A HN 0.707 nan 8.150 nan 0.000 0.453 277 E N -1.323 118.891 120.200 0.023 0.000 2.150 277 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 277 E C 1.653 178.157 176.600 -0.160 0.000 0.985 277 E CA 1.150 57.468 56.400 -0.136 0.000 0.814 277 E CB -0.321 29.101 29.700 -0.463 0.000 0.752 277 E HN 0.751 nan 8.360 nan 0.000 0.466 278 F N 0.811 120.771 119.950 0.016 0.000 2.206 278 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 278 F C 2.363 178.283 175.800 0.200 0.000 1.090 278 F CA 0.529 58.583 58.000 0.089 0.000 1.323 278 F CB -0.416 38.603 39.000 0.032 0.000 1.028 278 F HN -0.167 nan 8.300 nan 0.000 0.492 279 V N -0.544 119.571 119.914 0.335 0.000 2.261 279 V HA -0.348 3.771 4.120 -0.000 0.000 0.246 279 V C 2.110 178.375 176.094 0.285 0.000 1.047 279 V CA 2.058 64.529 62.300 0.286 0.000 1.015 279 V CB -0.962 30.994 31.823 0.221 0.000 0.642 279 V HN 0.385 nan 8.190 nan 0.000 0.446 280 Y N 1.872 122.260 120.300 0.146 0.000 2.069 280 Y HA -0.305 4.245 4.550 -0.000 0.000 0.278 280 Y C 2.094 178.096 175.900 0.170 0.000 1.175 280 Y CA 2.488 60.666 58.100 0.131 0.000 1.134 280 Y CB -0.340 38.187 38.460 0.112 0.000 0.965 280 Y HN 0.416 nan 8.280 nan 0.000 0.498 281 I N -0.802 119.997 120.570 0.382 0.000 3.456 281 I HA 0.016 4.186 4.170 -0.000 0.000 0.291 281 I C 1.314 177.690 176.117 0.433 0.000 1.307 281 I CA 1.311 62.841 61.300 0.383 0.000 1.333 281 I CB -0.923 37.358 38.000 0.469 0.000 1.032 281 I HN 0.260 nan 8.210 nan 0.000 0.506 282 T N -3.758 110.959 114.554 0.271 0.000 3.186 282 T HA 0.128 4.478 4.350 -0.000 0.000 0.257 282 T C 0.771 175.438 174.700 -0.055 0.000 1.029 282 T CA -0.222 61.945 62.100 0.112 0.000 0.916 282 T CB -0.490 68.509 68.868 0.219 0.000 1.041 282 T HN 0.419 nan 8.240 nan 0.000 0.562 283 D N 2.618 122.970 120.400 -0.079 0.000 2.701 283 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 283 D C -0.699 175.530 176.300 -0.119 0.000 1.155 283 D CA 1.166 55.075 54.000 -0.152 0.000 0.649 283 D CB -1.533 39.182 40.800 -0.142 0.000 1.050 283 D HN 0.711 nan 8.370 nan 0.000 0.425 284 D N -1.851 118.511 120.400 -0.063 0.000 2.708 284 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 284 D C 1.025 177.260 176.300 -0.108 0.000 1.146 284 D CA 1.264 55.247 54.000 -0.028 0.000 0.662 284 D CB -1.285 39.510 40.800 -0.009 0.000 1.059 284 D HN 0.309 nan 8.370 nan 0.000 0.428 285 T N -1.496 112.925 114.554 -0.222 0.000 2.929 285 T HA -0.121 4.229 4.350 -0.000 0.000 0.271 285 T C 0.316 174.651 174.700 -0.609 0.000 1.085 285 T CA 1.168 62.954 62.100 -0.524 0.000 1.125 285 T CB -0.015 68.335 68.868 -0.862 0.000 0.874 285 T HN 0.366 nan 8.240 nan 0.000 0.494 286 Y N 0.149 120.455 120.300 0.009 0.000 2.544 286 Y HA 0.417 4.967 4.550 -0.000 0.000 0.342 286 Y C 0.346 176.269 175.900 0.037 0.000 1.062 286 Y CA -2.080 56.032 58.100 0.020 0.000 1.023 286 Y CB 0.964 39.440 38.460 0.026 0.000 1.308 286 Y HN -0.125 nan 8.280 nan 0.000 0.457 287 T N -1.962 112.712 114.554 0.199 0.000 2.849 287 T HA 0.257 4.607 4.350 -0.000 0.000 0.284 287 T C 1.175 175.948 174.700 0.121 0.000 1.004 287 T CA -0.765 61.413 62.100 0.130 0.000 1.021 287 T CB 1.461 70.382 68.868 0.088 0.000 1.013 287 T HN 0.768 nan 8.240 nan 0.000 0.527 288 K N 0.746 121.207 120.400 0.102 0.000 2.015 288 K HA -0.213 4.107 4.320 -0.000 0.000 0.216 288 K C 2.218 178.855 176.600 0.061 0.000 1.052 288 K CA 1.856 58.196 56.287 0.088 0.000 0.937 288 K CB -0.219 32.327 32.500 0.077 0.000 0.719 288 K HN 0.608 nan 8.250 nan 0.000 0.446 289 K N 0.265 120.696 120.400 0.052 0.000 2.152 289 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 289 K C 2.325 178.938 176.600 0.021 0.000 1.048 289 K CA 1.412 57.719 56.287 0.034 0.000 0.933 289 K CB -0.093 32.426 32.500 0.031 0.000 0.721 289 K HN 0.326 nan 8.250 nan 0.000 0.447 290 Q N 0.528 120.347 119.800 0.032 0.000 2.046 290 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 290 Q C 2.197 178.173 176.000 -0.040 0.000 0.975 290 Q CA 1.016 56.822 55.803 0.006 0.000 0.836 290 Q CB 0.095 28.864 28.738 0.052 0.000 0.896 290 Q HN 0.074 nan 8.270 nan 0.000 0.428 291 V N 0.732 120.638 119.914 -0.015 0.000 2.392 291 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 291 V C 1.951 178.011 176.094 -0.056 0.000 1.059 291 V CA 1.236 63.508 62.300 -0.047 0.000 1.051 291 V CB -0.250 31.588 31.823 0.025 0.000 0.658 291 V HN 0.320 nan 8.190 nan 0.000 0.455 292 L N -0.839 120.371 121.223 -0.021 0.000 2.341 292 L HA 0.093 4.433 4.340 -0.000 0.000 0.214 292 L C 2.332 179.202 176.870 0.001 0.000 1.115 292 L CA 1.465 56.299 54.840 -0.011 0.000 0.820 292 L CB -0.731 41.336 42.059 0.014 0.000 0.944 292 L HN 0.215 nan 8.230 nan 0.000 0.452 293 R N -2.110 118.379 120.500 -0.018 0.000 2.161 293 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 293 R C 1.964 178.243 176.300 -0.036 0.000 1.055 293 R CA 0.678 56.759 56.100 -0.031 0.000 0.996 293 R CB -0.165 30.102 30.300 -0.055 0.000 0.901 293 R HN 0.174 nan 8.270 nan 0.000 0.456 294 M N 1.495 121.052 119.600 -0.071 0.000 2.099 294 M HA -0.154 4.325 4.480 -0.000 0.000 0.262 294 M C 2.037 178.264 176.300 -0.122 0.000 1.067 294 M CA 1.729 56.957 55.300 -0.120 0.000 1.124 294 M CB -0.263 32.219 32.600 -0.197 0.000 1.353 294 M HN 0.072 nan 8.290 nan 0.000 0.410 295 E N -1.317 118.819 120.200 -0.107 0.000 2.049 295 E HA -0.348 4.002 4.350 -0.000 0.000 0.198 295 E C 2.103 178.655 176.600 -0.081 0.000 1.007 295 E CA 2.053 58.380 56.400 -0.121 0.000 0.809 295 E CB -0.623 29.013 29.700 -0.107 0.000 0.749 295 E HN 0.796 nan 8.360 nan 0.000 0.450 296 H N -0.473 118.526 119.070 -0.118 0.000 2.319 296 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 296 H C 2.252 177.520 175.328 -0.099 0.000 1.097 296 H CA 1.645 57.635 56.048 -0.097 0.000 1.285 296 H CB -0.068 29.673 29.762 -0.034 0.000 1.368 296 H HN 0.279 nan 8.280 nan 0.000 0.495 297 L N 0.197 121.537 121.223 0.194 0.000 2.046 297 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 297 L C 2.412 179.377 176.870 0.159 0.000 1.077 297 L CA 1.242 56.186 54.840 0.174 0.000 0.747 297 L CB -0.595 41.550 42.059 0.143 0.000 0.896 297 L HN 0.257 nan 8.230 nan 0.000 0.432 298 V N -0.511 119.408 119.914 0.009 0.000 2.343 298 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 298 V C 2.573 178.580 176.094 -0.146 0.000 1.051 298 V CA 1.898 64.184 62.300 -0.023 0.000 1.036 298 V CB -0.562 31.101 31.823 -0.266 0.000 0.654 298 V HN 0.422 nan 8.190 nan 0.000 0.451 299 L N 0.058 121.084 121.223 -0.328 0.000 2.043 299 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 299 L C 2.603 179.149 176.870 -0.541 0.000 1.075 299 L CA 2.414 56.831 54.840 -0.705 0.000 0.752 299 L CB -0.539 40.858 42.059 -1.103 0.000 0.891 299 L HN 0.416 nan 8.230 nan 0.000 0.432 300 K N -0.313 119.959 120.400 -0.214 0.000 2.103 300 K HA -0.095 4.224 4.320 -0.000 0.000 0.204 300 K C 1.838 178.429 176.600 -0.015 0.000 1.052 300 K CA 1.070 57.341 56.287 -0.026 0.000 0.945 300 K CB 0.030 32.586 32.500 0.095 0.000 0.722 300 K HN 0.033 nan 8.250 nan 0.000 0.443 301 V N 1.625 121.538 119.914 -0.002 0.000 2.453 301 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 301 V C 2.044 178.108 176.094 -0.050 0.000 1.048 301 V CA 1.314 63.592 62.300 -0.036 0.000 1.049 301 V CB -0.290 31.487 31.823 -0.077 0.000 0.672 301 V HN 0.333 nan 8.190 nan 0.000 0.457 302 L N 0.790 121.972 121.223 -0.069 0.000 2.599 302 L HA 0.049 4.389 4.340 -0.000 0.000 0.230 302 L C 1.290 178.114 176.870 -0.077 0.000 1.141 302 L CA 0.826 55.603 54.840 -0.106 0.000 0.877 302 L CB -1.194 40.739 42.059 -0.211 0.000 1.009 302 L HN 0.672 nan 8.230 nan 0.000 0.447 303 T N -3.391 111.146 114.554 -0.027 0.000 3.795 303 T HA -0.321 4.029 4.350 -0.000 0.000 0.370 303 T C 0.388 175.222 174.700 0.223 0.000 0.761 303 T CA 0.563 62.726 62.100 0.105 0.000 1.923 303 T CB -2.861 66.050 68.868 0.072 0.000 1.795 303 T HN 0.377 nan 8.240 nan 0.000 0.762 304 F N -0.982 118.910 119.950 -0.096 0.000 3.100 304 F HA -0.192 4.335 4.527 -0.000 0.000 0.283 304 F C 0.692 176.419 175.800 -0.121 0.000 0.841 304 F CA 1.258 59.190 58.000 -0.112 0.000 1.026 304 F CB -1.280 37.673 39.000 -0.078 0.000 1.209 304 F HN 0.514 nan 8.300 nan 0.000 0.487 305 D N 1.856 122.242 120.400 -0.022 0.000 2.517 305 D HA 0.231 4.871 4.640 -0.000 0.000 0.220 305 D C 1.244 177.449 176.300 -0.159 0.000 1.158 305 D CA -0.015 53.958 54.000 -0.044 0.000 0.992 305 D CB 0.418 41.208 40.800 -0.017 0.000 1.058 305 D HN 0.360 nan 8.370 nan 0.000 0.516 306 L N 0.378 121.469 121.223 -0.220 0.000 2.513 306 L HA 0.139 4.479 4.340 -0.000 0.000 0.222 306 L C 1.490 178.067 176.870 -0.489 0.000 1.096 306 L CA 0.154 54.736 54.840 -0.430 0.000 0.857 306 L CB 0.234 41.983 42.059 -0.518 0.000 1.026 306 L HN 0.159 nan 8.230 nan 0.000 0.469 307 A N 1.277 123.885 122.820 -0.353 0.000 3.074 307 A HA 0.528 4.847 4.320 -0.000 0.000 0.251 307 A C 0.697 178.248 177.584 -0.055 0.000 1.695 307 A CA -0.134 51.768 52.037 -0.224 0.000 1.343 307 A CB -0.735 18.354 19.000 0.149 0.000 1.078 307 A HN 0.203 nan 8.150 nan 0.000 0.644 308 A N 1.611 124.388 122.820 -0.070 0.000 2.331 308 A HA 0.657 4.977 4.320 -0.000 0.000 0.283 308 A C -2.530 175.047 177.584 -0.011 0.000 1.142 308 A CA -1.579 50.453 52.037 -0.007 0.000 0.812 308 A CB 0.043 19.072 19.000 0.047 0.000 1.074 308 A HN 0.403 nan 8.150 nan 0.000 0.497 309 P HA 0.250 nan 4.420 nan 0.000 0.269 309 P C 0.023 177.348 177.300 0.043 0.000 1.209 309 P CA 0.323 63.421 63.100 -0.004 0.000 0.776 309 P CB 0.804 32.549 31.700 0.075 0.000 0.876 310 T N -2.289 112.270 114.554 0.008 0.000 2.901 310 T HA 0.274 4.624 4.350 -0.000 0.000 0.293 310 T C 0.991 175.724 174.700 0.055 0.000 1.084 310 T CA -0.771 61.350 62.100 0.035 0.000 1.008 310 T CB 0.576 69.415 68.868 -0.048 0.000 1.170 310 T HN -0.042 nan 8.240 nan 0.000 0.509 311 V N 1.488 121.442 119.914 0.067 0.000 2.380 311 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 311 V C 2.766 178.758 176.094 -0.171 0.000 1.063 311 V CA 2.601 64.918 62.300 0.029 0.000 1.055 311 V CB -1.333 30.554 31.823 0.106 0.000 0.657 311 V HN 1.003 nan 8.190 nan 0.000 0.455 312 N N 0.108 118.535 118.700 -0.455 0.000 2.069 312 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 312 N C 1.906 177.217 175.510 -0.332 0.000 1.031 312 N CA 1.775 54.561 53.050 -0.440 0.000 0.852 312 N CB -0.183 37.982 38.487 -0.537 0.000 1.018 312 N HN 0.593 nan 8.380 nan 0.000 0.423 313 Q N -1.519 118.098 119.800 -0.304 0.000 2.224 313 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 313 Q C 1.377 177.067 176.000 -0.517 0.000 0.970 313 Q CA 0.958 56.539 55.803 -0.370 0.000 0.865 313 Q CB -0.066 28.442 28.738 -0.383 0.000 0.922 313 Q HN 0.414 nan 8.270 nan 0.000 0.445 314 F N 0.363 120.087 119.950 -0.378 0.000 2.118 314 F HA -0.111 4.416 4.527 -0.000 0.000 0.293 314 F C 1.999 177.177 175.800 -1.037 0.000 1.102 314 F CA 0.837 58.470 58.000 -0.613 0.000 1.247 314 F CB -0.441 38.257 39.000 -0.504 0.000 1.017 314 F HN -0.020 nan 8.300 nan 0.000 0.475 315 L N -0.747 120.064 121.223 -0.686 0.000 2.051 315 L HA -0.323 4.017 4.340 -0.000 0.000 0.214 315 L C 2.446 178.523 176.870 -1.322 0.000 1.076 315 L CA 1.936 56.250 54.840 -0.877 0.000 0.758 315 L CB -1.068 40.598 42.059 -0.656 0.000 0.890 315 L HN 0.191 nan 8.230 nan 0.000 0.433 316 T N -1.310 112.688 114.554 -0.926 0.000 2.867 316 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 316 T C 1.879 176.337 174.700 -0.404 0.000 1.057 316 T CA 1.183 62.879 62.100 -0.672 0.000 1.136 316 T CB 0.024 68.685 68.868 -0.344 0.000 0.874 316 T HN 0.393 nan 8.240 nan 0.000 0.466 317 Q N -0.562 119.013 119.800 -0.376 0.000 2.079 317 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 317 Q C 2.069 178.074 176.000 0.008 0.000 0.974 317 Q CA 1.305 57.006 55.803 -0.170 0.000 0.840 317 Q CB -0.197 28.476 28.738 -0.109 0.000 0.898 317 Q HN 0.540 nan 8.270 nan 0.000 0.430 318 Y N -0.394 119.737 120.300 -0.282 0.000 2.207 318 Y HA -0.199 4.351 4.550 -0.000 0.000 0.287 318 Y C 2.045 177.730 175.900 -0.358 0.000 1.156 318 Y CA 0.367 58.208 58.100 -0.433 0.000 1.182 318 Y CB -0.773 37.329 38.460 -0.596 0.000 0.979 318 Y HN 0.118 nan 8.280 nan 0.000 0.521 319 F N -0.308 119.509 119.950 -0.220 0.000 2.236 319 F HA -0.206 4.321 4.527 -0.000 0.000 0.302 319 F C 2.204 178.021 175.800 0.028 0.000 1.073 319 F CA 0.444 58.388 58.000 -0.093 0.000 1.336 319 F CB -1.504 37.497 39.000 0.001 0.000 1.040 319 F HN 0.077 nan 8.300 nan 0.000 0.507 320 L N -0.976 120.392 121.223 0.241 0.000 2.450 320 L HA -0.195 4.145 4.340 -0.000 0.000 0.224 320 L C 1.746 178.646 176.870 0.050 0.000 1.149 320 L CA 0.991 55.914 54.840 0.138 0.000 0.816 320 L CB -0.638 41.471 42.059 0.084 0.000 0.932 320 L HN 0.278 nan 8.230 nan 0.000 0.449 321 H N -0.890 118.211 119.070 0.051 0.000 2.517 321 H HA 0.186 4.742 4.556 -0.000 0.000 0.282 321 H C 0.355 175.754 175.328 0.117 0.000 1.023 321 H CA -0.187 55.885 56.048 0.039 0.000 1.169 321 H CB 0.505 30.238 29.762 -0.047 0.000 1.454 321 H HN 0.442 nan 8.280 nan 0.000 0.556 322 Q N 1.236 121.188 119.800 0.254 0.000 2.299 322 Q HA 0.233 4.573 4.340 -0.000 0.000 0.246 322 Q C -0.395 175.672 176.000 0.112 0.000 0.935 322 Q CA 0.120 56.060 55.803 0.228 0.000 0.887 322 Q CB 1.157 30.029 28.738 0.222 0.000 1.223 322 Q HN 0.315 nan 8.270 nan 0.000 0.439 323 Q N 2.438 122.289 119.800 0.085 0.000 2.295 323 Q HA 0.342 4.682 4.340 -0.000 0.000 0.259 323 Q C -2.269 173.749 176.000 0.031 0.000 0.966 323 Q CA -1.448 54.381 55.803 0.044 0.000 0.763 323 Q CB 1.742 30.499 28.738 0.031 0.000 1.283 323 Q HN 0.500 nan 8.270 nan 0.000 0.445 324 P HA 0.429 nan 4.420 nan 0.000 0.282 324 P C -0.731 176.584 177.300 0.025 0.000 1.287 324 P CA -0.552 62.560 63.100 0.019 0.000 0.792 324 P CB 0.612 32.316 31.700 0.006 0.000 1.163 325 A N 1.032 123.866 122.820 0.023 0.000 2.448 325 A HA 0.230 4.550 4.320 -0.000 0.000 0.239 325 A C 0.405 177.973 177.584 -0.027 0.000 1.080 325 A CA 0.032 52.076 52.037 0.012 0.000 0.779 325 A CB -0.511 18.494 19.000 0.010 0.000 1.026 325 A HN 0.693 nan 8.150 nan 0.000 0.499 326 N N 0.661 119.321 118.700 -0.065 0.000 2.549 326 N HA 0.136 4.875 4.740 -0.000 0.000 0.290 326 N C 0.293 175.697 175.510 -0.176 0.000 1.122 326 N CA -0.492 52.498 53.050 -0.099 0.000 0.885 326 N CB 1.087 39.531 38.487 -0.072 0.000 1.455 326 N HN 0.448 nan 8.380 nan 0.000 0.521 327 C N 2.808 121.965 119.300 -0.239 0.000 2.413 327 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 327 C C 2.359 177.095 174.990 -0.423 0.000 1.265 327 C CA 0.842 59.615 59.018 -0.408 0.000 1.752 327 C CB -0.430 26.883 27.740 -0.712 0.000 1.998 327 C HN 0.717 nan 8.230 nan 0.000 0.489 328 K N 0.270 120.479 120.400 -0.318 0.000 2.025 328 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 328 K C 1.893 178.455 176.600 -0.063 0.000 1.049 328 K CA 1.278 57.477 56.287 -0.146 0.000 0.933 328 K CB -0.340 32.107 32.500 -0.088 0.000 0.714 328 K HN 0.309 nan 8.250 nan 0.000 0.438 329 V N 2.043 121.906 119.914 -0.086 0.000 2.231 329 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 329 V C 2.049 178.114 176.094 -0.049 0.000 1.054 329 V CA 2.008 64.277 62.300 -0.052 0.000 1.015 329 V CB -0.517 31.267 31.823 -0.065 0.000 0.638 329 V HN 0.385 nan 8.190 nan 0.000 0.444 330 E N 0.227 120.273 120.200 -0.257 0.000 2.049 330 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 330 E C 2.396 179.044 176.600 0.079 0.000 1.007 330 E CA 1.880 57.987 56.400 -0.489 0.000 0.809 330 E CB -0.366 28.917 29.700 -0.695 0.000 0.749 330 E HN 0.553 nan 8.360 nan 0.000 0.450 331 S N 0.994 116.793 115.700 0.164 0.000 2.368 331 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 331 S C 1.916 176.696 174.600 0.299 0.000 1.030 331 S CA 0.713 59.137 58.200 0.373 0.000 0.999 331 S CB -0.249 63.249 63.200 0.496 0.000 0.844 331 S HN 0.114 nan 8.310 nan 0.000 0.459 332 L N 2.051 123.378 121.223 0.173 0.000 2.017 332 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 332 L C 2.413 179.378 176.870 0.157 0.000 1.073 332 L CA 1.949 56.862 54.840 0.121 0.000 0.745 332 L CB -1.358 40.738 42.059 0.062 0.000 0.894 332 L HN 0.249 nan 8.230 nan 0.000 0.432 333 A N -0.587 122.369 122.820 0.228 0.000 1.859 333 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 333 A C 2.311 180.037 177.584 0.237 0.000 1.198 333 A CA 2.580 54.809 52.037 0.320 0.000 0.629 333 A CB -0.739 18.651 19.000 0.649 0.000 0.830 333 A HN 0.530 nan 8.150 nan 0.000 0.446 334 M N -2.037 117.756 119.600 0.321 0.000 2.146 334 M HA -0.216 4.264 4.480 -0.000 0.000 0.256 334 M C 2.118 178.375 176.300 -0.071 0.000 1.075 334 M CA 2.326 57.761 55.300 0.225 0.000 1.082 334 M CB -0.535 32.301 32.600 0.393 0.000 1.355 334 M HN 0.624 nan 8.290 nan 0.000 0.402 335 F N 1.104 120.787 119.950 -0.446 0.000 2.128 335 F HA -0.120 4.407 4.527 -0.000 0.000 0.295 335 F C 1.789 177.266 175.800 -0.539 0.000 1.100 335 F CA 1.467 58.878 58.000 -0.982 0.000 1.260 335 F CB -0.278 38.197 39.000 -0.876 0.000 1.009 335 F HN -0.053 nan 8.300 nan 0.000 0.476 336 L N 0.201 121.126 121.223 -0.496 0.000 2.093 336 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 336 L C 2.822 179.457 176.870 -0.392 0.000 1.085 336 L CA 1.164 55.692 54.840 -0.520 0.000 0.755 336 L CB -1.737 40.144 42.059 -0.297 0.000 0.904 336 L HN 0.333 nan 8.230 nan 0.000 0.435 337 G N -0.259 108.415 108.800 -0.211 0.000 2.422 337 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 337 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 337 G C 1.505 176.299 174.900 -0.177 0.000 1.146 337 G CA 0.786 45.822 45.100 -0.106 0.000 0.769 337 G HN 0.416 nan 8.290 nan 0.000 0.547 338 E N -0.106 119.942 120.200 -0.254 0.000 2.072 338 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 338 E C 2.549 178.889 176.600 -0.433 0.000 0.985 338 E CA 0.419 56.621 56.400 -0.329 0.000 0.801 338 E CB -0.194 29.330 29.700 -0.293 0.000 0.750 338 E HN 0.433 nan 8.360 nan 0.000 0.452 339 L N 0.802 121.676 121.223 -0.583 0.000 2.081 339 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 339 L C 2.641 179.233 176.870 -0.463 0.000 1.080 339 L CA 1.480 55.994 54.840 -0.544 0.000 0.754 339 L CB -0.588 41.102 42.059 -0.617 0.000 0.893 339 L HN 0.254 nan 8.230 nan 0.000 0.433 340 S N -0.283 115.087 115.700 -0.551 0.000 2.474 340 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 340 S C 1.830 176.234 174.600 -0.327 0.000 0.997 340 S CA 0.632 58.377 58.200 -0.759 0.000 0.949 340 S CB -0.503 62.199 63.200 -0.830 0.000 0.766 340 S HN 0.424 nan 8.310 nan 0.000 0.517 341 L N 0.450 121.517 121.223 -0.261 0.000 2.217 341 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 341 L C 2.397 179.218 176.870 -0.081 0.000 1.107 341 L CA 0.595 55.339 54.840 -0.160 0.000 0.783 341 L CB -0.502 41.403 42.059 -0.256 0.000 0.919 341 L HN 0.310 nan 8.230 nan 0.000 0.442 342 I N -0.575 119.924 120.570 -0.119 0.000 2.353 342 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 342 I C 0.248 176.393 176.117 0.047 0.000 1.119 342 I CA 1.173 62.433 61.300 -0.066 0.000 1.417 342 I CB -0.385 37.498 38.000 -0.194 0.000 1.078 342 I HN 0.182 nan 8.210 nan 0.000 0.421 343 D N 1.059 121.525 120.400 0.110 0.000 2.472 343 D HA 0.356 4.996 4.640 -0.000 0.000 0.234 343 D C 1.072 177.496 176.300 0.208 0.000 1.088 343 D CA -0.016 54.107 54.000 0.204 0.000 0.882 343 D CB 1.933 42.910 40.800 0.295 0.000 1.037 343 D HN -0.005 nan 8.370 nan 0.000 0.520 344 A N 2.346 125.233 122.820 0.112 0.000 1.908 344 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 344 A C 1.090 178.674 177.584 0.001 0.000 1.181 344 A CA 1.111 53.184 52.037 0.061 0.000 0.627 344 A CB 0.048 19.043 19.000 -0.009 0.000 0.818 344 A HN 0.365 nan 8.150 nan 0.000 0.445 345 D N -0.745 119.642 120.400 -0.023 0.000 2.313 345 D HA 0.311 4.951 4.640 -0.000 0.000 0.239 345 D C -1.879 174.378 176.300 -0.072 0.000 1.142 345 D CA -1.836 52.118 54.000 -0.078 0.000 0.847 345 D CB 1.467 42.223 40.800 -0.073 0.000 1.082 345 D HN 0.141 nan 8.370 nan 0.000 0.480 346 P HA 0.023 nan 4.420 nan 0.000 0.261 346 P C 0.674 177.758 177.300 -0.359 0.000 1.268 346 P CA 0.121 63.007 63.100 -0.356 0.000 0.833 346 P CB 0.172 31.604 31.700 -0.446 0.000 1.231 347 Y N -0.415 119.914 120.300 0.048 0.000 2.571 347 Y HA -0.002 4.548 4.550 -0.000 0.000 0.294 347 Y C 2.061 177.989 175.900 0.047 0.000 1.141 347 Y CA 0.283 58.456 58.100 0.120 0.000 1.308 347 Y CB -0.922 37.609 38.460 0.117 0.000 1.002 347 Y HN -0.145 nan 8.280 nan 0.000 0.551 348 L N 1.016 122.283 121.223 0.074 0.000 2.549 348 L HA -0.160 4.180 4.340 -0.000 0.000 0.230 348 L C 1.947 178.785 176.870 -0.053 0.000 1.162 348 L CA 1.500 56.361 54.840 0.036 0.000 0.834 348 L CB -0.537 41.532 42.059 0.016 0.000 0.947 348 L HN 0.262 nan 8.230 nan 0.000 0.452 349 K N -2.821 117.446 120.400 -0.221 0.000 2.414 349 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 349 K C -0.783 175.585 176.600 -0.386 0.000 1.026 349 K CA -0.291 55.799 56.287 -0.330 0.000 1.108 349 K CB 0.274 32.510 32.500 -0.439 0.000 0.855 349 K HN 0.008 nan 8.250 nan 0.000 0.517 350 Y N 1.129 121.428 120.300 -0.001 0.000 2.393 350 Y HA 0.390 4.939 4.550 -0.000 0.000 0.341 350 Y C 0.214 176.117 175.900 0.005 0.000 0.988 350 Y CA -1.422 56.673 58.100 -0.009 0.000 1.078 350 Y CB 1.439 39.916 38.460 0.029 0.000 1.203 350 Y HN -0.142 nan 8.280 nan 0.000 0.453 351 L N 5.158 126.465 121.223 0.139 0.000 2.436 351 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 351 L C -1.333 175.565 176.870 0.046 0.000 1.168 351 L CA -1.441 53.438 54.840 0.064 0.000 0.815 351 L CB 0.472 42.539 42.059 0.013 0.000 1.109 351 L HN 0.453 nan 8.230 nan 0.000 0.462 352 P HA -0.282 nan 4.420 nan 0.000 0.220 352 P C 1.620 178.874 177.300 -0.077 0.000 1.155 352 P CA 1.884 65.023 63.100 0.064 0.000 0.880 352 P CB 0.091 31.905 31.700 0.190 0.000 0.790 353 S N -1.879 113.590 115.700 -0.386 0.000 2.402 353 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 353 S C 1.873 176.482 174.600 0.015 0.000 1.021 353 S CA 1.323 59.125 58.200 -0.663 0.000 0.974 353 S CB -1.290 61.343 63.200 -0.946 0.000 0.800 353 S HN -0.021 nan 8.310 nan 0.000 0.484 354 V N 1.533 121.417 119.914 -0.051 0.000 2.446 354 V HA 0.088 4.208 4.120 -0.000 0.000 0.244 354 V C 2.409 178.436 176.094 -0.112 0.000 1.039 354 V CA 1.264 63.461 62.300 -0.172 0.000 1.045 354 V CB -0.599 31.052 31.823 -0.288 0.000 0.681 354 V HN 0.456 nan 8.190 nan 0.000 0.459 355 I N 1.024 121.573 120.570 -0.035 0.000 2.179 355 I HA -0.247 3.922 4.170 -0.000 0.000 0.242 355 I C 2.730 178.875 176.117 0.048 0.000 1.088 355 I CA 1.623 62.915 61.300 -0.012 0.000 1.357 355 I CB -0.674 37.353 38.000 0.044 0.000 1.051 355 I HN 0.272 nan 8.210 nan 0.000 0.409 356 A N 1.031 123.915 122.820 0.106 0.000 1.948 356 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 356 A C 2.418 180.276 177.584 0.457 0.000 1.177 356 A CA 2.168 54.326 52.037 0.202 0.000 0.636 356 A CB -1.500 17.545 19.000 0.075 0.000 0.815 356 A HN 0.500 nan 8.150 nan 0.000 0.449 357 G N -0.724 108.328 108.800 0.419 0.000 2.414 357 G HA2 0.035 3.994 3.960 -0.000 0.000 0.215 357 G HA3 0.035 3.994 3.960 -0.000 0.000 0.215 357 G C 1.818 176.728 174.900 0.017 0.000 1.188 357 G CA 1.486 46.703 45.100 0.195 0.000 0.783 357 G HN 0.843 nan 8.290 nan 0.000 0.537 358 A N 1.354 124.119 122.820 -0.091 0.000 1.892 358 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 358 A C 2.847 180.500 177.584 0.114 0.000 1.188 358 A CA 2.756 54.765 52.037 -0.047 0.000 0.631 358 A CB -1.037 17.884 19.000 -0.132 0.000 0.822 358 A HN 0.936 nan 8.150 nan 0.000 0.447 359 A N -1.163 121.743 122.820 0.143 0.000 1.859 359 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 359 A C 2.108 179.882 177.584 0.318 0.000 1.198 359 A CA 1.947 54.092 52.037 0.180 0.000 0.629 359 A CB -0.881 18.230 19.000 0.185 0.000 0.830 359 A HN 0.794 nan 8.150 nan 0.000 0.446 360 F N 0.040 120.183 119.950 0.322 0.000 2.186 360 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 360 F C 2.178 178.191 175.800 0.356 0.000 1.090 360 F CA 2.071 60.321 58.000 0.417 0.000 1.307 360 F CB -0.652 38.719 39.000 0.619 0.000 1.019 360 F HN 0.542 nan 8.300 nan 0.000 0.489 361 H N -0.429 118.808 119.070 0.278 0.000 2.321 361 H HA -0.155 4.400 4.556 -0.000 0.000 0.300 361 H C 2.095 177.456 175.328 0.055 0.000 1.087 361 H CA 2.272 58.390 56.048 0.117 0.000 1.319 361 H CB -0.540 29.267 29.762 0.074 0.000 1.379 361 H HN 0.281 nan 8.280 nan 0.000 0.501 362 L N 0.550 121.804 121.223 0.052 0.000 2.017 362 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 362 L C 2.519 179.412 176.870 0.039 0.000 1.073 362 L CA 1.987 56.860 54.840 0.055 0.000 0.745 362 L CB -1.443 40.701 42.059 0.141 0.000 0.894 362 L HN 0.455 nan 8.230 nan 0.000 0.432 363 A N -0.879 121.958 122.820 0.029 0.000 1.877 363 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 363 A C 2.278 179.824 177.584 -0.064 0.000 1.186 363 A CA 2.000 54.048 52.037 0.018 0.000 0.620 363 A CB -1.007 18.043 19.000 0.082 0.000 0.822 363 A HN 0.446 nan 8.150 nan 0.000 0.443 364 L N -1.925 119.174 121.223 -0.207 0.000 2.017 364 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 364 L C 2.363 179.141 176.870 -0.153 0.000 1.073 364 L CA 2.285 56.967 54.840 -0.264 0.000 0.745 364 L CB -0.731 41.040 42.059 -0.479 0.000 0.894 364 L HN 0.528 nan 8.230 nan 0.000 0.432 365 Y N -0.235 119.875 120.300 -0.317 0.000 2.181 365 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 365 Y C 2.485 178.317 175.900 -0.112 0.000 1.146 365 Y CA 2.271 60.225 58.100 -0.244 0.000 1.164 365 Y CB -0.671 37.565 38.460 -0.374 0.000 0.982 365 Y HN 0.183 nan 8.280 nan 0.000 0.515 366 T N -0.585 113.956 114.554 -0.020 0.000 2.674 366 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 366 T C 2.019 176.662 174.700 -0.095 0.000 1.039 366 T CA 1.887 63.981 62.100 -0.009 0.000 1.150 366 T CB -0.686 68.287 68.868 0.174 0.000 0.864 366 T HN 0.177 nan 8.240 nan 0.000 0.427 367 V N 1.388 121.260 119.914 -0.071 0.000 2.302 367 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 367 V C 2.809 178.839 176.094 -0.107 0.000 1.036 367 V CA 2.054 64.312 62.300 -0.070 0.000 1.020 367 V CB -0.595 31.197 31.823 -0.051 0.000 0.657 367 V HN 0.719 nan 8.190 nan 0.000 0.453 368 T N -3.890 110.587 114.554 -0.128 0.000 2.990 368 T HA 0.352 4.702 4.350 -0.000 0.000 0.250 368 T C 1.538 176.151 174.700 -0.145 0.000 1.041 368 T CA 1.159 63.191 62.100 -0.115 0.000 1.010 368 T CB 1.010 69.827 68.868 -0.085 0.000 1.003 368 T HN 0.922 nan 8.240 nan 0.000 0.499 369 G N 1.296 109.951 108.800 -0.242 0.000 2.225 369 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 369 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 369 G C 0.005 174.881 174.900 -0.041 0.000 0.988 369 G CA 0.271 45.198 45.100 -0.289 0.000 0.625 369 G HN 0.729 nan 8.290 nan 0.000 0.527 370 Q N 0.372 120.166 119.800 -0.010 0.000 2.396 370 Q HA 0.682 5.022 4.340 -0.000 0.000 0.221 370 Q C 0.204 176.274 176.000 0.117 0.000 1.025 370 Q CA 0.216 56.055 55.803 0.060 0.000 0.946 370 Q CB 0.960 29.706 28.738 0.013 0.000 1.224 370 Q HN 0.225 nan 8.270 nan 0.000 0.539 371 S N -0.536 115.259 115.700 0.159 0.000 2.648 371 S HA 0.239 4.709 4.470 -0.000 0.000 0.305 371 S C -1.266 173.531 174.600 0.329 0.000 1.094 371 S CA -0.812 57.565 58.200 0.294 0.000 0.983 371 S CB 0.647 64.057 63.200 0.350 0.000 1.101 371 S HN 0.612 nan 8.310 nan 0.000 0.514 372 W N 5.496 126.994 121.300 0.331 0.000 2.574 372 W HA -0.053 4.607 4.660 -0.000 0.000 0.375 372 W C -2.428 174.165 176.519 0.122 0.000 1.010 372 W CA -0.629 56.838 57.345 0.203 0.000 1.062 372 W CB -0.090 29.450 29.460 0.133 0.000 1.129 372 W HN 0.340 nan 8.180 nan 0.000 0.596 373 P HA -0.109 nan 4.420 nan 0.000 0.271 373 P C 0.468 177.622 177.300 -0.244 0.000 1.216 373 P CA 0.383 63.410 63.100 -0.122 0.000 0.776 373 P CB 0.947 32.609 31.700 -0.063 0.000 0.881 374 E N 2.870 123.016 120.200 -0.090 0.000 2.233 374 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 374 E C 1.609 178.144 176.600 -0.109 0.000 1.004 374 E CA 2.317 58.676 56.400 -0.068 0.000 0.819 374 E CB -0.757 28.937 29.700 -0.010 0.000 0.738 374 E HN 0.425 nan 8.360 nan 0.000 0.478 375 S N -0.379 115.262 115.700 -0.099 0.000 2.428 375 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 375 S C 1.999 176.466 174.600 -0.222 0.000 1.014 375 S CA 0.912 59.087 58.200 -0.040 0.000 0.957 375 S CB -0.407 62.875 63.200 0.138 0.000 0.784 375 S HN 0.374 nan 8.310 nan 0.000 0.499 376 L N 0.283 121.172 121.223 -0.557 0.000 2.313 376 L HA 0.203 4.543 4.340 -0.000 0.000 0.214 376 L C 2.285 178.839 176.870 -0.526 0.000 1.119 376 L CA 0.535 54.825 54.840 -0.917 0.000 0.809 376 L CB -0.386 40.634 42.059 -1.732 0.000 0.933 376 L HN 0.312 nan 8.230 nan 0.000 0.449 377 I N -0.565 119.822 120.570 -0.304 0.000 2.252 377 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 377 I C 2.686 178.789 176.117 -0.022 0.000 1.102 377 I CA 1.180 62.494 61.300 0.024 0.000 1.385 377 I CB -0.215 37.830 38.000 0.074 0.000 1.064 377 I HN 0.153 nan 8.210 nan 0.000 0.414 378 R N 0.528 120.988 120.500 -0.067 0.000 2.092 378 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 378 R C 2.337 178.601 176.300 -0.060 0.000 1.119 378 R CA 1.127 57.205 56.100 -0.037 0.000 0.970 378 R CB -0.199 30.086 30.300 -0.024 0.000 0.864 378 R HN 0.296 nan 8.270 nan 0.000 0.440 379 K N 0.232 120.548 120.400 -0.140 0.000 2.025 379 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 379 K C 1.766 178.250 176.600 -0.194 0.000 1.049 379 K CA 1.919 58.090 56.287 -0.194 0.000 0.933 379 K CB 0.100 32.393 32.500 -0.345 0.000 0.714 379 K HN 0.248 nan 8.250 nan 0.000 0.438 380 T N -4.476 109.957 114.554 -0.203 0.000 2.990 380 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 380 T C 1.331 175.847 174.700 -0.307 0.000 1.041 380 T CA 0.607 62.568 62.100 -0.232 0.000 1.010 380 T CB 0.664 69.327 68.868 -0.342 0.000 1.003 380 T HN 0.387 nan 8.240 nan 0.000 0.499 381 G N 0.983 109.730 108.800 -0.088 0.000 2.184 381 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 381 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 381 G C -0.192 174.818 174.900 0.183 0.000 0.975 381 G CA 0.293 45.413 45.100 0.032 0.000 0.642 381 G HN 0.597 nan 8.290 nan 0.000 0.536 382 Y N 2.094 122.495 120.300 0.169 0.000 2.319 382 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 382 Y C 1.290 177.299 175.900 0.182 0.000 1.133 382 Y CA -0.669 57.491 58.100 0.099 0.000 1.265 382 Y CB 0.774 39.221 38.460 -0.020 0.000 1.218 382 Y HN 0.319 nan 8.280 nan 0.000 0.508 383 T N -0.722 113.926 114.554 0.157 0.000 2.949 383 T HA 0.347 4.697 4.350 -0.000 0.000 0.287 383 T C 0.967 175.549 174.700 -0.198 0.000 1.034 383 T CA -0.882 61.266 62.100 0.080 0.000 1.018 383 T CB 1.305 70.212 68.868 0.065 0.000 1.135 383 T HN 0.291 nan 8.240 nan 0.000 0.532 384 L N 0.595 121.699 121.223 -0.199 0.000 2.010 384 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 384 L C 2.717 179.429 176.870 -0.263 0.000 1.077 384 L CA 1.933 56.578 54.840 -0.325 0.000 0.773 384 L CB -1.507 40.405 42.059 -0.245 0.000 0.892 384 L HN 0.922 nan 8.230 nan 0.000 0.436 385 E N -0.596 119.510 120.200 -0.156 0.000 2.049 385 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 385 E C 2.362 178.876 176.600 -0.144 0.000 1.007 385 E CA 1.833 58.161 56.400 -0.121 0.000 0.809 385 E CB -0.215 29.446 29.700 -0.066 0.000 0.749 385 E HN 0.635 nan 8.360 nan 0.000 0.450 386 S N -0.329 115.282 115.700 -0.148 0.000 2.400 386 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 386 S C 1.957 176.383 174.600 -0.292 0.000 1.025 386 S CA 1.279 59.366 58.200 -0.187 0.000 0.993 386 S CB -0.423 62.683 63.200 -0.157 0.000 0.808 386 S HN 0.290 nan 8.310 nan 0.000 0.478 387 L N 0.595 121.598 121.223 -0.366 0.000 2.375 387 L HA 0.216 4.556 4.340 -0.000 0.000 0.215 387 L C 2.559 179.224 176.870 -0.342 0.000 1.108 387 L CA 0.484 55.062 54.840 -0.437 0.000 0.830 387 L CB -0.456 41.257 42.059 -0.577 0.000 0.959 387 L HN 0.254 nan 8.230 nan 0.000 0.457 388 K N 1.062 121.296 120.400 -0.276 0.000 2.044 388 K HA -0.253 4.067 4.320 -0.000 0.000 0.224 388 K C -0.516 175.992 176.600 -0.155 0.000 1.056 388 K CA 2.538 58.705 56.287 -0.199 0.000 0.962 388 K CB -1.007 31.403 32.500 -0.150 0.000 0.730 388 K HN 0.099 nan 8.250 nan 0.000 0.453 389 P HA -0.261 nan 4.420 nan 0.000 0.216 389 P C 1.597 178.839 177.300 -0.096 0.000 1.167 389 P CA 1.596 64.673 63.100 -0.038 0.000 0.914 389 P CB -0.180 31.550 31.700 0.051 0.000 0.793 390 C N -1.314 117.744 119.300 -0.403 0.000 2.432 390 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 390 C C 2.558 177.364 174.990 -0.306 0.000 1.249 390 C CA 0.502 59.027 59.018 -0.821 0.000 1.725 390 C CB -2.031 25.009 27.740 -1.167 0.000 2.028 390 C HN 0.087 nan 8.230 nan 0.000 0.477 391 L N 1.065 122.149 121.223 -0.230 0.000 2.051 391 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 391 L C 2.521 179.399 176.870 0.015 0.000 1.076 391 L CA 2.169 56.951 54.840 -0.096 0.000 0.758 391 L CB -1.132 40.833 42.059 -0.157 0.000 0.890 391 L HN 0.366 nan 8.230 nan 0.000 0.433 392 M N -1.108 118.489 119.600 -0.005 0.000 2.067 392 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 392 M C 1.938 178.301 176.300 0.105 0.000 1.069 392 M CA 1.488 56.830 55.300 0.069 0.000 1.117 392 M CB -1.429 31.190 32.600 0.032 0.000 1.334 392 M HN 0.184 nan 8.290 nan 0.000 0.407 393 D N 0.816 121.255 120.400 0.065 0.000 2.103 393 D HA -0.153 4.487 4.640 -0.000 0.000 0.190 393 D C 2.072 178.503 176.300 0.218 0.000 0.997 393 D CA 1.081 55.127 54.000 0.077 0.000 0.833 393 D CB -0.525 40.251 40.800 -0.040 0.000 0.961 393 D HN 0.146 nan 8.370 nan 0.000 0.447 394 L N 0.320 121.710 121.223 0.278 0.000 2.012 394 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 394 L C 2.244 179.286 176.870 0.287 0.000 1.073 394 L CA 1.795 56.819 54.840 0.308 0.000 0.748 394 L CB -0.841 41.317 42.059 0.166 0.000 0.891 394 L HN 0.132 nan 8.230 nan 0.000 0.431 395 H N -0.690 118.479 119.070 0.166 0.000 2.289 395 H HA -0.209 4.347 4.556 -0.000 0.000 0.294 395 H C 2.154 177.595 175.328 0.189 0.000 1.095 395 H CA 2.233 58.399 56.048 0.196 0.000 1.256 395 H CB -0.055 29.783 29.762 0.127 0.000 1.359 395 H HN 0.385 nan 8.280 nan 0.000 0.487 396 Q N -0.667 119.164 119.800 0.051 0.000 2.170 396 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 396 Q C 2.374 178.418 176.000 0.073 0.000 0.976 396 Q CA 1.756 57.546 55.803 -0.021 0.000 0.858 396 Q CB -0.558 28.194 28.738 0.023 0.000 0.907 396 Q HN 0.517 nan 8.270 nan 0.000 0.433 397 T N 0.685 115.343 114.554 0.174 0.000 2.857 397 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 397 T C 1.463 176.286 174.700 0.206 0.000 1.048 397 T CA 0.714 62.928 62.100 0.189 0.000 1.139 397 T CB -0.264 68.740 68.868 0.227 0.000 0.874 397 T HN 0.236 nan 8.240 nan 0.000 0.455 398 Y N 2.021 122.355 120.300 0.058 0.000 2.070 398 Y HA -0.058 4.492 4.550 -0.000 0.000 0.280 398 Y C 2.062 178.004 175.900 0.069 0.000 1.148 398 Y CA 0.832 58.989 58.100 0.094 0.000 1.125 398 Y CB -1.030 37.524 38.460 0.158 0.000 0.975 398 Y HN 0.140 nan 8.280 nan 0.000 0.492 399 L N -0.130 121.088 121.223 -0.009 0.000 2.129 399 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 399 L C 2.142 178.999 176.870 -0.020 0.000 1.087 399 L CA 1.862 56.623 54.840 -0.131 0.000 0.757 399 L CB -0.364 41.561 42.059 -0.224 0.000 0.896 399 L HN 0.118 nan 8.230 nan 0.000 0.434 400 K N -1.235 119.196 120.400 0.051 0.000 2.353 400 K HA 0.200 4.520 4.320 -0.000 0.000 0.195 400 K C 2.036 178.714 176.600 0.130 0.000 1.031 400 K CA 0.445 56.776 56.287 0.073 0.000 1.079 400 K CB 0.319 32.862 32.500 0.072 0.000 0.857 400 K HN 0.169 nan 8.250 nan 0.000 0.535 401 A N 2.548 125.468 122.820 0.167 0.000 1.892 401 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 401 A C -0.680 177.014 177.584 0.183 0.000 1.188 401 A CA 1.429 53.581 52.037 0.192 0.000 0.631 401 A CB -1.413 17.736 19.000 0.248 0.000 0.822 401 A HN 0.116 nan 8.150 nan 0.000 0.447 402 P HA -0.121 nan 4.420 nan 0.000 0.221 402 P C 0.983 178.349 177.300 0.110 0.000 1.145 402 P CA 1.355 64.528 63.100 0.123 0.000 0.795 402 P CB 0.013 31.765 31.700 0.086 0.000 0.775 403 Q N -3.097 116.769 119.800 0.110 0.000 2.319 403 Q HA 0.052 4.392 4.340 -0.000 0.000 0.209 403 Q C 0.718 176.775 176.000 0.095 0.000 0.884 403 Q CA -0.029 55.824 55.803 0.083 0.000 0.938 403 Q CB -0.475 28.294 28.738 0.052 0.000 1.098 403 Q HN 0.380 nan 8.270 nan 0.000 0.517 404 H N -0.537 118.564 119.070 0.051 0.000 2.852 404 H HA 0.062 4.618 4.556 -0.000 0.000 0.362 404 H C 0.895 176.250 175.328 0.044 0.000 1.122 404 H CA 0.819 56.895 56.048 0.047 0.000 1.419 404 H CB 1.182 30.974 29.762 0.050 0.000 1.401 404 H HN 0.238 nan 8.280 nan 0.000 0.609 405 A N 4.303 127.023 122.820 -0.166 0.000 1.933 405 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 405 A C 0.916 178.648 177.584 0.246 0.000 1.175 405 A CA 1.063 53.121 52.037 0.035 0.000 0.628 405 A CB -0.045 18.920 19.000 -0.058 0.000 0.814 405 A HN 0.664 nan 8.150 nan 0.000 0.444 406 Q N -0.417 119.751 119.800 0.614 0.000 2.256 406 Q HA 0.465 4.805 4.340 -0.000 0.000 0.254 406 Q C 0.138 176.235 176.000 0.161 0.000 0.916 406 Q CA 0.007 55.986 55.803 0.294 0.000 0.932 406 Q CB 1.425 30.271 28.738 0.180 0.000 1.207 406 Q HN 0.336 nan 8.270 nan 0.000 0.426 407 Q N 0.436 120.307 119.800 0.120 0.000 2.140 407 Q HA 0.221 4.561 4.340 -0.000 0.000 0.227 407 Q C 0.673 176.735 176.000 0.103 0.000 0.798 407 Q CA 0.088 55.957 55.803 0.109 0.000 0.987 407 Q CB 0.908 29.715 28.738 0.115 0.000 1.161 407 Q HN 0.553 nan 8.270 nan 0.000 0.480 408 S N 0.859 116.613 115.700 0.089 0.000 2.382 408 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 408 S C 1.899 176.573 174.600 0.123 0.000 1.027 408 S CA 0.848 59.105 58.200 0.095 0.000 0.991 408 S CB -0.007 63.242 63.200 0.081 0.000 0.823 408 S HN 0.348 nan 8.310 nan 0.000 0.469 409 I N 1.038 121.673 120.570 0.109 0.000 2.163 409 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 409 I C 2.671 179.017 176.117 0.381 0.000 1.081 409 I CA 1.125 62.538 61.300 0.188 0.000 1.353 409 I CB -0.395 37.580 38.000 -0.043 0.000 1.054 409 I HN 0.167 nan 8.210 nan 0.000 0.407 410 R N 0.761 121.464 120.500 0.339 0.000 2.113 410 R HA -0.215 4.125 4.340 -0.000 0.000 0.244 410 R C 2.288 178.744 176.300 0.261 0.000 1.142 410 R CA 1.828 58.157 56.100 0.382 0.000 0.953 410 R CB -0.316 30.145 30.300 0.268 0.000 0.860 410 R HN 0.472 nan 8.270 nan 0.000 0.438 411 E N 0.487 120.804 120.200 0.195 0.000 2.028 411 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 411 E C 1.852 178.540 176.600 0.147 0.000 0.988 411 E CA 0.712 57.196 56.400 0.141 0.000 0.799 411 E CB -0.300 29.463 29.700 0.105 0.000 0.755 411 E HN 0.293 nan 8.360 nan 0.000 0.447 412 K N 0.411 120.908 120.400 0.163 0.000 2.077 412 K HA -0.204 4.116 4.320 -0.000 0.000 0.213 412 K C 1.317 177.972 176.600 0.092 0.000 1.051 412 K CA 1.517 57.871 56.287 0.111 0.000 0.929 412 K CB -0.218 32.341 32.500 0.098 0.000 0.715 412 K HN 0.125 nan 8.250 nan 0.000 0.451 413 Y N 0.352 120.725 120.300 0.121 0.000 2.547 413 Y HA 0.080 4.630 4.550 -0.000 0.000 0.325 413 Y C 1.186 177.114 175.900 0.046 0.000 1.165 413 Y CA 0.308 58.461 58.100 0.087 0.000 1.300 413 Y CB 0.437 38.923 38.460 0.042 0.000 1.126 413 Y HN 0.021 nan 8.280 nan 0.000 0.513 414 K N -0.603 119.883 120.400 0.143 0.000 2.354 414 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 414 K C 0.688 177.325 176.600 0.061 0.000 1.038 414 K CA -0.115 56.221 56.287 0.082 0.000 1.052 414 K CB 0.353 32.892 32.500 0.065 0.000 0.861 414 K HN 0.112 nan 8.250 nan 0.000 0.535 415 N N 0.627 119.370 118.700 0.073 0.000 2.482 415 N HA -0.046 4.694 4.740 -0.000 0.000 0.260 415 N C 0.860 176.324 175.510 -0.077 0.000 1.236 415 N CA 0.290 53.338 53.050 -0.004 0.000 0.938 415 N CB 1.331 39.804 38.487 -0.023 0.000 1.128 415 N HN 0.038 nan 8.380 nan 0.000 0.448 416 S N 2.229 117.851 115.700 -0.130 0.000 2.447 416 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 416 S C 1.647 176.041 174.600 -0.344 0.000 1.006 416 S CA 0.863 58.961 58.200 -0.171 0.000 0.957 416 S CB -0.088 63.034 63.200 -0.130 0.000 0.773 416 S HN 0.745 nan 8.310 nan 0.000 0.507 417 K N 0.624 120.769 120.400 -0.425 0.000 2.148 417 K HA -0.099 4.220 4.320 -0.000 0.000 0.204 417 K C 0.192 176.300 176.600 -0.819 0.000 1.050 417 K CA 1.006 56.908 56.287 -0.641 0.000 0.942 417 K CB -0.174 31.893 32.500 -0.721 0.000 0.724 417 K HN 0.562 nan 8.250 nan 0.000 0.446 418 Y N 0.783 120.923 120.300 -0.267 0.000 2.756 418 Y HA 0.211 4.761 4.550 -0.000 0.000 0.300 418 Y C -0.735 175.177 175.900 0.021 0.000 1.113 418 Y CA -0.686 57.358 58.100 -0.093 0.000 1.291 418 Y CB -0.623 37.786 38.460 -0.085 0.000 1.175 418 Y HN 0.185 nan 8.280 nan 0.000 0.534 419 H N -1.302 117.809 119.070 0.068 0.000 2.594 419 H HA -0.183 4.373 4.556 -0.000 0.000 0.316 419 H C 1.689 177.053 175.328 0.059 0.000 1.107 419 H CA 0.515 56.592 56.048 0.049 0.000 1.133 419 H CB -1.606 28.183 29.762 0.045 0.000 1.459 419 H HN 0.661 nan 8.280 nan 0.000 0.411 420 G N -0.308 108.560 108.800 0.113 0.000 2.380 420 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.298 420 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.298 420 G C 1.349 176.282 174.900 0.054 0.000 0.989 420 G CA 1.300 46.449 45.100 0.081 0.000 0.836 420 G HN 1.186 nan 8.290 nan 0.000 0.511 421 V N -1.697 118.262 119.914 0.075 0.000 2.720 421 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 421 V C 2.697 178.639 176.094 -0.254 0.000 1.082 421 V CA 2.445 64.725 62.300 -0.033 0.000 1.101 421 V CB -0.686 31.144 31.823 0.012 0.000 0.693 421 V HN 1.041 nan 8.190 nan 0.000 0.479 422 S N 1.248 116.730 115.700 -0.363 0.000 2.442 422 S HA -0.026 4.444 4.470 -0.000 0.000 0.236 422 S C 1.676 176.173 174.600 -0.172 0.000 1.007 422 S CA 1.692 59.562 58.200 -0.550 0.000 0.965 422 S CB -0.885 62.087 63.200 -0.379 0.000 0.773 422 S HN 0.654 nan 8.310 nan 0.000 0.504 423 L N 0.679 121.857 121.223 -0.077 0.000 2.599 423 L HA 0.330 4.670 4.340 -0.000 0.000 0.230 423 L C 0.447 177.316 176.870 -0.002 0.000 1.141 423 L CA -0.045 54.785 54.840 -0.016 0.000 0.877 423 L CB -0.486 41.575 42.059 0.003 0.000 1.009 423 L HN 0.239 nan 8.230 nan 0.000 0.447 424 L N 0.498 121.721 121.223 0.001 0.000 2.397 424 L HA 0.124 4.464 4.340 -0.000 0.000 0.271 424 L C 0.118 177.019 176.870 0.051 0.000 1.148 424 L CA -0.035 54.826 54.840 0.035 0.000 0.825 424 L CB 0.576 42.672 42.059 0.061 0.000 1.117 424 L HN 0.175 nan 8.230 nan 0.000 0.456 425 N N 3.993 122.701 118.700 0.013 0.000 2.458 425 N HA 0.224 4.964 4.740 -0.000 0.000 0.270 425 N C -2.298 173.150 175.510 -0.103 0.000 1.102 425 N CA -1.225 51.797 53.050 -0.047 0.000 0.967 425 N CB 0.700 39.162 38.487 -0.042 0.000 1.078 425 N HN 0.399 nan 8.380 nan 0.000 0.471 426 P HA 0.069 nan 4.420 nan 0.000 0.268 426 P C -2.592 174.631 177.300 -0.128 0.000 1.208 426 P CA -0.870 61.866 63.100 -0.606 0.000 0.777 426 P CB -0.175 30.865 31.700 -1.099 0.000 0.875 427 P HA 0.025 nan 4.420 nan 0.000 0.269 427 P C 0.825 178.245 177.300 0.200 0.000 1.209 427 P CA 0.093 63.276 63.100 0.139 0.000 0.776 427 P CB 0.716 32.565 31.700 0.248 0.000 0.876 428 E N 1.127 121.411 120.200 0.139 0.000 2.122 428 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 428 E C 0.307 177.035 176.600 0.214 0.000 0.977 428 E CA 0.524 57.002 56.400 0.130 0.000 0.820 428 E CB -0.211 29.529 29.700 0.067 0.000 0.770 428 E HN 0.536 nan 8.360 nan 0.000 0.462 429 T N -2.663 112.006 114.554 0.193 0.000 2.901 429 T HA 0.457 4.807 4.350 -0.000 0.000 0.293 429 T C 0.498 175.239 174.700 0.069 0.000 1.084 429 T CA -0.921 61.275 62.100 0.160 0.000 1.008 429 T CB 1.714 70.645 68.868 0.105 0.000 1.170 429 T HN 0.087 nan 8.240 nan 0.000 0.509 430 L N 0.288 121.443 121.223 -0.112 0.000 2.556 430 L HA 0.275 4.615 4.340 -0.000 0.000 0.226 430 L C 0.169 176.884 176.870 -0.258 0.000 1.089 430 L CA -0.239 54.420 54.840 -0.301 0.000 0.864 430 L CB -0.430 41.382 42.059 -0.411 0.000 1.067 430 L HN 0.895 nan 8.230 nan 0.000 0.477 431 N N 0.996 119.641 118.700 -0.092 0.000 2.669 431 N HA -0.201 4.539 4.740 -0.000 0.000 0.266 431 N C -0.432 175.019 175.510 -0.098 0.000 1.024 431 N CA 0.198 53.218 53.050 -0.050 0.000 0.766 431 N CB -1.341 37.161 38.487 0.026 0.000 0.898 431 N HN 0.244 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.158 121.223 -0.109 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 432 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502