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 2v22_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 0.000 176.159 176.094 0.108 0.000 1.182 175 V CA 0.000 62.359 62.300 0.098 0.000 1.235 175 V CB 0.000 31.871 31.823 0.079 0.000 1.184 176 P HA 0.206 nan 4.420 nan 0.000 0.257 176 P C 0.455 177.740 177.300 -0.024 0.000 1.325 176 P CA 0.788 63.907 63.100 0.031 0.000 0.850 176 P CB 0.182 31.860 31.700 -0.037 0.000 1.324 177 D N -0.874 119.461 120.400 -0.108 0.000 2.269 177 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 177 D C 0.739 176.735 176.300 -0.506 0.000 0.963 177 D CA 1.081 54.874 54.000 -0.345 0.000 0.864 177 D CB 0.057 40.560 40.800 -0.496 0.000 0.936 177 D HN 0.261 nan 8.370 nan 0.000 0.505 178 Y N -2.057 118.287 120.300 0.073 0.000 2.453 178 Y HA 0.119 4.668 4.550 -0.001 0.000 0.247 178 Y C 1.759 177.723 175.900 0.106 0.000 1.124 178 Y CA -0.268 57.871 58.100 0.066 0.000 1.243 178 Y CB -0.133 38.343 38.460 0.028 0.000 1.213 178 Y HN -0.001 nan 8.280 nan 0.000 0.523 179 H N 1.217 120.370 119.070 0.138 0.000 2.297 179 H HA -0.274 4.281 4.556 -0.001 0.000 0.289 179 H C 2.122 177.542 175.328 0.153 0.000 1.105 179 H CA 2.642 58.767 56.048 0.128 0.000 1.219 179 H CB 0.194 30.016 29.762 0.101 0.000 1.351 179 H HN 0.396 nan 8.280 nan 0.000 0.481 180 E N -0.874 119.481 120.200 0.258 0.000 2.140 180 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 180 E C 1.666 178.370 176.600 0.174 0.000 0.973 180 E CA 0.673 57.214 56.400 0.235 0.000 0.829 180 E CB 0.170 30.014 29.700 0.241 0.000 0.781 180 E HN 0.565 nan 8.360 nan 0.000 0.466 181 D N 0.973 121.469 120.400 0.160 0.000 2.106 181 D HA -0.206 4.433 4.640 -0.001 0.000 0.191 181 D C 1.995 178.378 176.300 0.138 0.000 0.997 181 D CA 1.106 55.195 54.000 0.148 0.000 0.834 181 D CB -0.335 40.570 40.800 0.174 0.000 0.956 181 D HN 0.237 nan 8.370 nan 0.000 0.448 182 I N 0.516 121.157 120.570 0.117 0.000 2.091 182 I HA -0.319 3.850 4.170 -0.001 0.000 0.239 182 I C 2.556 178.698 176.117 0.042 0.000 1.061 182 I CA 1.418 62.764 61.300 0.076 0.000 1.317 182 I CB -0.420 37.595 38.000 0.025 0.000 1.031 182 I HN 0.207 nan 8.210 nan 0.000 0.401 183 H N 0.820 119.842 119.070 -0.081 0.000 2.319 183 H HA -0.198 4.357 4.556 -0.001 0.000 0.297 183 H C 2.163 177.533 175.328 0.069 0.000 1.097 183 H CA 2.343 58.358 56.048 -0.054 0.000 1.285 183 H CB -0.080 29.619 29.762 -0.104 0.000 1.368 183 H HN 0.276 nan 8.280 nan 0.000 0.495 184 T N 0.157 114.724 114.554 0.021 0.000 2.788 184 T HA -0.187 4.162 4.350 -0.001 0.000 0.268 184 T C 1.712 176.425 174.700 0.021 0.000 1.044 184 T CA 1.518 63.629 62.100 0.018 0.000 1.139 184 T CB -0.563 68.372 68.868 0.112 0.000 0.867 184 T HN 0.475 nan 8.240 nan 0.000 0.454 185 Y N 1.229 121.496 120.300 -0.054 0.000 2.337 185 Y HA 0.188 4.737 4.550 -0.001 0.000 0.293 185 Y C 1.860 177.728 175.900 -0.054 0.000 1.123 185 Y CA 0.625 58.703 58.100 -0.037 0.000 1.201 185 Y CB -0.355 38.090 38.460 -0.024 0.000 1.011 185 Y HN 0.100 nan 8.280 nan 0.000 0.545 186 L N -0.153 120.992 121.223 -0.130 0.000 2.141 186 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 186 L C 2.456 179.307 176.870 -0.032 0.000 1.094 186 L CA 0.888 55.598 54.840 -0.216 0.000 0.763 186 L CB -0.443 41.366 42.059 -0.418 0.000 0.908 186 L HN 0.114 nan 8.230 nan 0.000 0.437 187 R N 0.079 120.555 120.500 -0.040 0.000 2.115 187 R HA -0.166 4.173 4.340 -0.001 0.000 0.230 187 R C 1.996 178.275 176.300 -0.035 0.000 1.111 187 R CA 1.139 57.242 56.100 0.005 0.000 0.976 187 R CB -0.255 29.990 30.300 -0.092 0.000 0.870 187 R HN 0.535 nan 8.270 nan 0.000 0.445 188 E N 0.024 120.157 120.200 -0.112 0.000 2.051 188 E HA -0.098 4.252 4.350 -0.001 0.000 0.189 188 E C 1.735 178.233 176.600 -0.170 0.000 0.979 188 E CA 0.519 56.846 56.400 -0.122 0.000 0.803 188 E CB 0.147 29.777 29.700 -0.116 0.000 0.761 188 E HN -0.022 nan 8.360 nan 0.000 0.451 189 M N 1.581 120.988 119.600 -0.321 0.000 2.108 189 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 189 M C 2.235 178.474 176.300 -0.102 0.000 1.066 189 M CA 1.915 57.055 55.300 -0.267 0.000 1.107 189 M CB -1.358 31.010 32.600 -0.386 0.000 1.356 189 M HN 0.318 nan 8.290 nan 0.000 0.406 190 E N -0.045 120.137 120.200 -0.030 0.000 2.267 190 E HA -0.127 4.222 4.350 -0.001 0.000 0.197 190 E C 1.745 178.358 176.600 0.021 0.000 0.998 190 E CA 1.402 57.831 56.400 0.049 0.000 0.830 190 E CB -0.367 29.434 29.700 0.168 0.000 0.751 190 E HN 0.309 nan 8.360 nan 0.000 0.491 191 V N 0.772 120.684 119.914 -0.002 0.000 2.488 191 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 191 V C 2.105 178.194 176.094 -0.008 0.000 1.046 191 V CA 1.722 64.021 62.300 -0.000 0.000 1.053 191 V CB -0.332 31.490 31.823 -0.002 0.000 0.679 191 V HN 0.117 nan 8.190 nan 0.000 0.458 192 K N -0.257 120.129 120.400 -0.023 0.000 2.103 192 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 192 K C 1.705 178.297 176.600 -0.012 0.000 1.048 192 K CA 1.631 57.906 56.287 -0.021 0.000 0.930 192 K CB -0.500 31.980 32.500 -0.034 0.000 0.716 192 K HN 0.451 nan 8.250 nan 0.000 0.444 193 C N 0.860 120.156 119.300 -0.007 0.000 2.688 193 C HA 0.210 4.669 4.460 -0.001 0.000 0.297 193 C C 0.395 175.397 174.990 0.020 0.000 1.308 193 C CA -0.971 58.050 59.018 0.006 0.000 1.726 193 C CB -0.904 26.840 27.740 0.007 0.000 1.982 193 C HN 0.236 nan 8.230 nan 0.000 0.604 194 K N 2.344 122.754 120.400 0.016 0.000 2.339 194 K HA 0.235 4.555 4.320 -0.001 0.000 0.286 194 K C -2.340 174.272 176.600 0.021 0.000 1.050 194 K CA -0.854 55.447 56.287 0.025 0.000 0.956 194 K CB 0.640 33.152 32.500 0.019 0.000 0.990 194 K HN 0.120 nan 8.250 nan 0.000 0.475 195 P HA 0.075 nan 4.420 nan 0.000 0.272 195 P C -1.113 176.218 177.300 0.052 0.000 1.230 195 P CA -0.354 62.765 63.100 0.032 0.000 0.788 195 P CB 0.467 32.212 31.700 0.074 0.000 0.949 196 K N 0.772 121.203 120.400 0.051 0.000 2.412 196 K HA 0.030 4.349 4.320 -0.001 0.000 0.284 196 K C 1.076 177.777 176.600 0.167 0.000 1.046 196 K CA 0.210 56.548 56.287 0.084 0.000 0.999 196 K CB 0.015 32.557 32.500 0.070 0.000 0.941 196 K HN 0.177 nan 8.250 nan 0.000 0.474 197 V N 3.056 123.018 119.914 0.080 0.000 2.548 197 V HA 0.030 4.149 4.120 -0.001 0.000 0.249 197 V C 1.071 177.159 176.094 -0.010 0.000 1.055 197 V CA 2.087 64.408 62.300 0.036 0.000 1.065 197 V CB -0.175 31.630 31.823 -0.031 0.000 0.681 197 V HN 0.811 nan 8.190 nan 0.000 0.462 198 G N -0.987 107.814 108.800 0.002 0.000 3.814 198 G HA2 0.084 4.043 3.960 -0.001 0.000 0.293 198 G HA3 0.084 4.043 3.960 -0.001 0.000 0.293 198 G C 0.702 175.597 174.900 -0.009 0.000 1.243 198 G CA 0.388 45.465 45.100 -0.039 0.000 1.053 198 G HN 0.781 nan 8.290 nan 0.000 0.562 199 Y N -1.108 119.180 120.300 -0.021 0.000 2.286 199 Y HA 0.137 4.686 4.550 -0.001 0.000 0.293 199 Y C 2.235 178.130 175.900 -0.009 0.000 1.124 199 Y CA 0.838 58.929 58.100 -0.015 0.000 1.178 199 Y CB -0.182 38.272 38.460 -0.010 0.000 1.010 199 Y HN 0.178 nan 8.280 nan 0.000 0.536 200 M N 1.228 120.459 119.600 -0.616 0.000 2.358 200 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 200 M C 1.680 177.904 176.300 -0.128 0.000 1.064 200 M CA 1.474 56.538 55.300 -0.394 0.000 1.093 200 M CB -0.462 31.849 32.600 -0.481 0.000 1.401 200 M HN 0.236 nan 8.290 nan 0.000 0.440 201 K N -0.618 119.721 120.400 -0.103 0.000 2.217 201 K HA -0.020 4.299 4.320 -0.001 0.000 0.202 201 K C 1.465 178.057 176.600 -0.013 0.000 1.051 201 K CA 0.967 57.223 56.287 -0.051 0.000 0.952 201 K CB 0.113 32.582 32.500 -0.051 0.000 0.736 201 K HN 0.303 nan 8.250 nan 0.000 0.453 202 K N 0.110 120.519 120.400 0.015 0.000 2.393 202 K HA 0.069 4.388 4.320 -0.001 0.000 0.193 202 K C -0.161 176.466 176.600 0.044 0.000 1.026 202 K CA 0.157 56.462 56.287 0.031 0.000 1.064 202 K CB 0.510 33.038 32.500 0.046 0.000 0.833 202 K HN 0.034 nan 8.250 nan 0.000 0.521 203 Q N 1.556 121.391 119.800 0.059 0.000 2.323 203 Q HA 0.072 4.411 4.340 -0.001 0.000 0.257 203 Q C -1.840 174.181 176.000 0.034 0.000 1.022 203 Q CA -1.330 54.512 55.803 0.064 0.000 0.919 203 Q CB 1.070 29.872 28.738 0.106 0.000 1.220 203 Q HN 0.084 nan 8.270 nan 0.000 0.427 204 P HA -0.056 nan 4.420 nan 0.000 0.229 204 P C 0.338 177.648 177.300 0.017 0.000 1.160 204 P CA 0.918 64.028 63.100 0.016 0.000 0.777 204 P CB 0.617 32.325 31.700 0.014 0.000 0.814 205 D N -0.815 119.600 120.400 0.026 0.000 2.510 205 D HA 0.135 4.774 4.640 -0.001 0.000 0.234 205 D C 0.577 176.894 176.300 0.029 0.000 1.178 205 D CA -0.156 53.858 54.000 0.024 0.000 0.816 205 D CB 0.447 41.262 40.800 0.025 0.000 1.143 205 D HN 0.158 nan 8.370 nan 0.000 0.526 206 I N -2.825 117.768 120.570 0.039 0.000 2.957 206 I HA 0.698 4.867 4.170 -0.001 0.000 0.310 206 I C -0.389 175.744 176.117 0.028 0.000 1.063 206 I CA -0.741 60.584 61.300 0.043 0.000 1.033 206 I CB 2.350 40.393 38.000 0.071 0.000 1.230 206 I HN -0.252 nan 8.210 nan 0.000 0.447 207 T N 0.915 115.481 114.554 0.020 0.000 2.896 207 T HA 0.366 4.715 4.350 -0.001 0.000 0.297 207 T C 0.446 175.142 174.700 -0.007 0.000 1.108 207 T CA -0.565 61.532 62.100 -0.005 0.000 1.004 207 T CB 1.639 70.503 68.868 -0.006 0.000 1.159 207 T HN 0.836 nan 8.240 nan 0.000 0.499 208 N N 0.917 119.595 118.700 -0.037 0.000 2.137 208 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 208 N C 1.943 177.461 175.510 0.014 0.000 1.017 208 N CA 1.479 54.511 53.050 -0.030 0.000 0.859 208 N CB 0.008 38.468 38.487 -0.046 0.000 1.002 208 N HN 0.476 nan 8.380 nan 0.000 0.428 209 S N 0.404 116.110 115.700 0.009 0.000 2.371 209 S HA -0.050 4.419 4.470 -0.001 0.000 0.224 209 S C 1.882 176.506 174.600 0.039 0.000 1.029 209 S CA 0.770 58.983 58.200 0.022 0.000 0.978 209 S CB -0.069 63.130 63.200 -0.001 0.000 0.833 209 S HN 0.198 nan 8.310 nan 0.000 0.466 210 M N 0.981 120.600 119.600 0.033 0.000 2.073 210 M HA -0.148 4.331 4.480 -0.001 0.000 0.258 210 M C 2.487 178.825 176.300 0.063 0.000 1.070 210 M CA 2.010 57.335 55.300 0.041 0.000 1.103 210 M CB -0.559 32.062 32.600 0.035 0.000 1.321 210 M HN 0.341 nan 8.290 nan 0.000 0.405 211 R N 0.658 121.201 120.500 0.072 0.000 2.139 211 R HA -0.186 4.153 4.340 -0.001 0.000 0.243 211 R C 2.038 178.401 176.300 0.105 0.000 1.145 211 R CA 1.756 57.914 56.100 0.097 0.000 0.976 211 R CB -0.279 30.085 30.300 0.107 0.000 0.866 211 R HN 0.402 nan 8.270 nan 0.000 0.449 212 A N 1.018 123.901 122.820 0.104 0.000 1.898 212 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 212 A C 2.141 179.809 177.584 0.141 0.000 1.181 212 A CA 1.273 53.391 52.037 0.134 0.000 0.620 212 A CB -0.392 18.714 19.000 0.176 0.000 0.819 212 A HN 0.366 nan 8.150 nan 0.000 0.442 213 I N -0.769 119.873 120.570 0.119 0.000 2.264 213 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 213 I C 2.424 178.634 176.117 0.156 0.000 1.111 213 I CA 1.306 62.678 61.300 0.119 0.000 1.382 213 I CB -0.233 37.809 38.000 0.071 0.000 1.060 213 I HN 0.412 nan 8.210 nan 0.000 0.418 214 L N 0.160 121.470 121.223 0.146 0.000 2.095 214 L HA -0.078 4.261 4.340 -0.001 0.000 0.204 214 L C 2.368 179.403 176.870 0.274 0.000 1.080 214 L CA 1.555 56.519 54.840 0.207 0.000 0.759 214 L CB -0.294 41.854 42.059 0.148 0.000 0.914 214 L HN -0.054 nan 8.230 nan 0.000 0.439 215 V N -0.098 119.922 119.914 0.177 0.000 2.343 215 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 215 V C 2.258 178.424 176.094 0.120 0.000 1.051 215 V CA 2.053 64.429 62.300 0.127 0.000 1.036 215 V CB -0.872 30.991 31.823 0.067 0.000 0.654 215 V HN 0.550 nan 8.190 nan 0.000 0.451 216 D N -1.201 119.284 120.400 0.142 0.000 2.097 216 D HA -0.267 4.372 4.640 -0.001 0.000 0.195 216 D C 1.875 178.285 176.300 0.183 0.000 0.989 216 D CA 1.578 55.658 54.000 0.134 0.000 0.827 216 D CB -0.218 40.667 40.800 0.142 0.000 0.966 216 D HN 0.552 nan 8.370 nan 0.000 0.456 217 W N 0.826 122.161 121.300 0.059 0.000 2.342 217 W HA -0.108 4.551 4.660 -0.002 0.000 0.297 217 W C 1.621 178.188 176.519 0.079 0.000 1.213 217 W CA 1.152 58.538 57.345 0.068 0.000 1.251 217 W CB -0.298 29.203 29.460 0.070 0.000 1.136 217 W HN 0.042 nan 8.180 nan 0.000 0.526 218 L N -0.355 120.908 121.223 0.066 0.000 2.141 218 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 218 L C 2.276 179.078 176.870 -0.114 0.000 1.094 218 L CA 1.016 55.782 54.840 -0.124 0.000 0.763 218 L CB -1.116 40.956 42.059 0.021 0.000 0.908 218 L HN -0.161 nan 8.230 nan 0.000 0.437 219 V N -0.319 119.574 119.914 -0.036 0.000 2.407 219 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 219 V C 2.384 178.457 176.094 -0.035 0.000 1.055 219 V CA 1.738 64.030 62.300 -0.014 0.000 1.049 219 V CB -0.379 31.460 31.823 0.027 0.000 0.662 219 V HN 0.459 nan 8.190 nan 0.000 0.455 220 E N -0.269 119.885 120.200 -0.077 0.000 2.051 220 E HA -0.128 4.221 4.350 -0.001 0.000 0.189 220 E C 2.293 178.810 176.600 -0.137 0.000 0.979 220 E CA 1.159 57.508 56.400 -0.085 0.000 0.803 220 E CB -0.020 29.646 29.700 -0.057 0.000 0.761 220 E HN 0.434 nan 8.360 nan 0.000 0.451 221 V N 0.820 120.551 119.914 -0.305 0.000 2.324 221 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 221 V C 2.327 178.425 176.094 0.008 0.000 1.060 221 V CA 2.075 64.244 62.300 -0.218 0.000 1.042 221 V CB -0.979 30.555 31.823 -0.482 0.000 0.650 221 V HN 0.412 nan 8.190 nan 0.000 0.450 222 G N -0.921 107.863 108.800 -0.027 0.000 2.402 222 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 222 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 222 G C 1.479 176.407 174.900 0.047 0.000 1.162 222 G CA 0.566 45.692 45.100 0.042 0.000 0.777 222 G HN 0.461 nan 8.290 nan 0.000 0.539 223 E N 0.536 120.744 120.200 0.013 0.000 2.033 223 E HA -0.179 4.170 4.350 -0.001 0.000 0.199 223 E C 2.365 178.943 176.600 -0.037 0.000 1.011 223 E CA 1.469 57.867 56.400 -0.003 0.000 0.815 223 E CB -0.312 29.382 29.700 -0.009 0.000 0.755 223 E HN 0.435 nan 8.360 nan 0.000 0.451 224 E N -0.041 120.117 120.200 -0.070 0.000 2.070 224 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 224 E C 1.403 177.778 176.600 -0.375 0.000 1.004 224 E CA 1.281 57.553 56.400 -0.213 0.000 0.805 224 E CB -0.291 29.257 29.700 -0.254 0.000 0.744 224 E HN 0.324 nan 8.360 nan 0.000 0.451 225 Y N 0.001 120.261 120.300 -0.066 0.000 2.468 225 Y HA 0.279 4.828 4.550 -0.002 0.000 0.268 225 Y C 0.167 176.050 175.900 -0.029 0.000 1.177 225 Y CA 0.139 58.202 58.100 -0.061 0.000 1.265 225 Y CB 0.250 38.648 38.460 -0.103 0.000 1.103 225 Y HN -0.102 nan 8.280 nan 0.000 0.522 226 K N 0.301 120.728 120.400 0.046 0.000 3.069 226 K HA -0.212 4.107 4.320 -0.001 0.000 0.267 226 K C -0.616 176.026 176.600 0.070 0.000 1.082 226 K CA 0.201 56.510 56.287 0.037 0.000 0.782 226 K CB -1.927 30.584 32.500 0.018 0.000 1.230 226 K HN 0.351 nan 8.250 nan 0.000 0.488 227 L N 1.966 123.248 121.223 0.099 0.000 2.453 227 L HA 0.014 4.353 4.340 -0.001 0.000 0.272 227 L C 1.410 178.330 176.870 0.084 0.000 1.182 227 L CA -0.123 54.776 54.840 0.099 0.000 0.858 227 L CB 0.260 42.387 42.059 0.114 0.000 1.120 227 L HN 0.122 nan 8.230 nan 0.000 0.474 228 Q N 2.115 121.963 119.800 0.080 0.000 2.469 228 Q HA -0.054 4.285 4.340 -0.001 0.000 0.279 228 Q C 0.561 176.628 176.000 0.111 0.000 1.097 228 Q CA 0.041 55.896 55.803 0.087 0.000 0.951 228 Q CB 0.302 29.083 28.738 0.071 0.000 1.297 228 Q HN 0.506 nan 8.270 nan 0.000 0.465 229 N N 1.376 120.158 118.700 0.136 0.000 2.216 229 N HA -0.157 4.583 4.740 -0.001 0.000 0.183 229 N C 1.451 177.100 175.510 0.233 0.000 1.017 229 N CA 0.967 54.133 53.050 0.194 0.000 0.861 229 N CB -0.077 38.546 38.487 0.228 0.000 0.986 229 N HN 0.566 nan 8.380 nan 0.000 0.428 230 E N 0.441 120.718 120.200 0.127 0.000 2.147 230 E HA -0.145 4.205 4.350 -0.001 0.000 0.199 230 E C 1.411 178.079 176.600 0.113 0.000 1.005 230 E CA 1.609 58.058 56.400 0.082 0.000 0.810 230 E CB -0.433 29.289 29.700 0.037 0.000 0.736 230 E HN 0.294 nan 8.360 nan 0.000 0.460 231 T N 0.583 115.201 114.554 0.107 0.000 2.821 231 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 231 T C 1.668 176.390 174.700 0.037 0.000 1.046 231 T CA 1.087 63.236 62.100 0.081 0.000 1.139 231 T CB -0.335 68.591 68.868 0.098 0.000 0.871 231 T HN 0.157 nan 8.240 nan 0.000 0.454 232 L N 0.901 122.162 121.223 0.063 0.000 1.994 232 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 232 L C 2.200 179.033 176.870 -0.063 0.000 1.071 232 L CA 1.978 56.816 54.840 -0.003 0.000 0.745 232 L CB -0.810 41.246 42.059 -0.004 0.000 0.892 232 L HN 0.264 nan 8.230 nan 0.000 0.431 233 H N -0.791 118.240 119.070 -0.065 0.000 2.352 233 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 233 H C 2.183 177.393 175.328 -0.196 0.000 1.097 233 H CA 2.125 58.117 56.048 -0.094 0.000 1.311 233 H CB -0.419 29.305 29.762 -0.063 0.000 1.377 233 H HN 0.294 nan 8.280 nan 0.000 0.504 234 L N -0.236 120.908 121.223 -0.131 0.000 1.989 234 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 234 L C 2.758 179.088 176.870 -0.901 0.000 1.071 234 L CA 1.104 55.642 54.840 -0.503 0.000 0.749 234 L CB -0.617 41.194 42.059 -0.413 0.000 0.890 234 L HN 0.361 nan 8.230 nan 0.000 0.431 235 A N -0.325 122.193 122.820 -0.504 0.000 1.883 235 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 235 A C 2.341 179.798 177.584 -0.212 0.000 1.186 235 A CA 2.016 53.857 52.037 -0.325 0.000 0.624 235 A CB -0.969 17.967 19.000 -0.107 0.000 0.822 235 A HN 0.205 nan 8.150 nan 0.000 0.444 236 V N 1.434 121.251 119.914 -0.161 0.000 2.287 236 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 236 V C 2.547 178.602 176.094 -0.065 0.000 1.053 236 V CA 2.241 64.492 62.300 -0.082 0.000 1.027 236 V CB -1.048 30.725 31.823 -0.082 0.000 0.646 236 V HN 0.805 nan 8.190 nan 0.000 0.447 237 N N -0.486 118.133 118.700 -0.135 0.000 2.149 237 N HA -0.228 4.511 4.740 -0.001 0.000 0.188 237 N C 1.921 177.466 175.510 0.058 0.000 1.019 237 N CA 1.844 54.857 53.050 -0.062 0.000 0.857 237 N CB -0.145 38.280 38.487 -0.103 0.000 0.997 237 N HN 0.523 nan 8.380 nan 0.000 0.426 238 Y N 1.294 121.574 120.300 -0.034 0.000 2.220 238 Y HA 0.067 4.616 4.550 -0.002 0.000 0.291 238 Y C 2.458 178.350 175.900 -0.013 0.000 1.129 238 Y CA 0.053 58.125 58.100 -0.047 0.000 1.161 238 Y CB -0.738 37.669 38.460 -0.089 0.000 0.997 238 Y HN 0.020 nan 8.280 nan 0.000 0.522 239 I N -0.001 120.652 120.570 0.138 0.000 2.163 239 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 239 I C 1.875 178.038 176.117 0.078 0.000 1.085 239 I CA 1.714 63.065 61.300 0.085 0.000 1.347 239 I CB -0.278 37.760 38.000 0.062 0.000 1.044 239 I HN 0.133 nan 8.210 nan 0.000 0.408 240 D N 0.448 120.878 120.400 0.050 0.000 2.149 240 D HA -0.099 4.540 4.640 -0.001 0.000 0.201 240 D C 2.353 178.555 176.300 -0.162 0.000 0.972 240 D CA 1.002 54.977 54.000 -0.040 0.000 0.835 240 D CB -0.125 40.729 40.800 0.091 0.000 0.966 240 D HN 0.249 nan 8.370 nan 0.000 0.476 241 R N -0.389 120.095 120.500 -0.027 0.000 2.092 241 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 241 R C 2.168 178.423 176.300 -0.075 0.000 1.119 241 R CA 0.610 56.680 56.100 -0.049 0.000 0.970 241 R CB -0.360 29.951 30.300 0.017 0.000 0.864 241 R HN 0.134 nan 8.270 nan 0.000 0.440 242 F N 1.201 121.065 119.950 -0.143 0.000 2.075 242 F HA -0.141 4.386 4.527 -0.001 0.000 0.297 242 F C 1.731 177.410 175.800 -0.201 0.000 1.113 242 F CA 1.500 59.413 58.000 -0.145 0.000 1.218 242 F CB -0.152 38.787 39.000 -0.102 0.000 0.984 242 F HN -0.107 nan 8.300 nan 0.000 0.472 243 L N -0.717 120.487 121.223 -0.031 0.000 2.362 243 L HA -0.177 4.162 4.340 -0.001 0.000 0.219 243 L C 2.387 178.955 176.870 -0.503 0.000 1.134 243 L CA 0.752 55.477 54.840 -0.191 0.000 0.807 243 L CB -0.784 41.192 42.059 -0.138 0.000 0.927 243 L HN 0.116 nan 8.230 nan 0.000 0.447 244 S N -0.351 114.974 115.700 -0.625 0.000 2.382 244 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 244 S C 1.983 176.444 174.600 -0.232 0.000 1.027 244 S CA 1.675 59.611 58.200 -0.441 0.000 0.991 244 S CB 0.009 63.023 63.200 -0.311 0.000 0.823 244 S HN 0.642 nan 8.310 nan 0.000 0.469 245 S N -0.952 114.583 115.700 -0.275 0.000 2.540 245 S HA 0.401 4.870 4.470 -0.001 0.000 0.222 245 S C 0.234 174.668 174.600 -0.276 0.000 1.008 245 S CA -0.359 57.699 58.200 -0.237 0.000 0.939 245 S CB 0.268 63.335 63.200 -0.222 0.000 0.865 245 S HN 0.125 nan 8.310 nan 0.000 0.499 246 M N 2.485 121.860 119.600 -0.376 0.000 2.253 246 M HA 0.509 4.988 4.480 -0.001 0.000 0.314 246 M C -0.806 175.405 176.300 -0.149 0.000 1.019 246 M CA -0.374 54.717 55.300 -0.347 0.000 0.932 246 M CB 1.529 33.684 32.600 -0.741 0.000 1.606 246 M HN -0.016 nan 8.290 nan 0.000 0.430 247 S N 2.015 117.678 115.700 -0.062 0.000 2.565 247 S HA 0.685 5.154 4.470 -0.001 0.000 0.276 247 S C -0.023 174.606 174.600 0.049 0.000 1.326 247 S CA -0.730 57.475 58.200 0.009 0.000 1.045 247 S CB 1.114 64.321 63.200 0.011 0.000 0.918 247 S HN 0.510 nan 8.310 nan 0.000 0.505 248 V N 3.424 123.385 119.914 0.078 0.000 2.686 248 V HA 0.339 4.458 4.120 -0.001 0.000 0.306 248 V C -0.660 175.476 176.094 0.070 0.000 1.065 248 V CA -0.934 61.421 62.300 0.093 0.000 0.894 248 V CB 1.716 33.620 31.823 0.134 0.000 1.004 248 V HN 0.594 nan 8.190 nan 0.000 0.424 249 L N 4.585 125.843 121.223 0.058 0.000 2.453 249 L HA 0.432 4.771 4.340 -0.001 0.000 0.261 249 L C 2.038 178.938 176.870 0.049 0.000 1.179 249 L CA 0.118 54.986 54.840 0.047 0.000 0.813 249 L CB 0.594 42.677 42.059 0.040 0.000 1.110 249 L HN 0.813 nan 8.230 nan 0.000 0.466 250 R N 1.229 121.752 120.500 0.039 0.000 2.159 250 R HA -0.117 4.223 4.340 -0.001 0.000 0.237 250 R C 1.238 177.562 176.300 0.040 0.000 1.131 250 R CA 1.497 57.618 56.100 0.035 0.000 0.982 250 R CB -0.891 29.422 30.300 0.021 0.000 0.868 250 R HN 0.754 nan 8.270 nan 0.000 0.453 251 G N 0.902 109.731 108.800 0.048 0.000 2.650 251 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.214 251 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.214 251 G C 1.204 176.191 174.900 0.144 0.000 1.136 251 G CA -0.067 45.074 45.100 0.067 0.000 0.789 251 G HN 0.162 nan 8.290 nan 0.000 0.536 252 K N -0.229 120.234 120.400 0.104 0.000 2.360 252 K HA 0.247 4.566 4.320 -0.001 0.000 0.196 252 K C 1.909 178.514 176.600 0.008 0.000 1.049 252 K CA -0.398 55.932 56.287 0.071 0.000 1.049 252 K CB 0.028 32.549 32.500 0.035 0.000 0.881 252 K HN 0.270 nan 8.250 nan 0.000 0.542 253 L N 2.245 123.491 121.223 0.037 0.000 2.089 253 L HA -0.226 4.114 4.340 -0.001 0.000 0.213 253 L C 2.309 179.171 176.870 -0.013 0.000 1.079 253 L CA 2.000 56.853 54.840 0.022 0.000 0.758 253 L CB -0.286 41.799 42.059 0.042 0.000 0.891 253 L HN 0.276 nan 8.230 nan 0.000 0.433 254 Q N -1.659 118.142 119.800 0.002 0.000 2.269 254 Q HA -0.140 4.199 4.340 -0.001 0.000 0.201 254 Q C 2.131 178.086 176.000 -0.077 0.000 0.946 254 Q CA 0.937 56.724 55.803 -0.027 0.000 0.877 254 Q CB -0.114 28.589 28.738 -0.058 0.000 0.963 254 Q HN 0.502 nan 8.270 nan 0.000 0.472 255 L N 0.197 121.219 121.223 -0.334 0.000 2.083 255 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 255 L C 1.990 178.642 176.870 -0.365 0.000 1.083 255 L CA 1.408 55.835 54.840 -0.688 0.000 0.752 255 L CB -0.494 40.926 42.059 -1.064 0.000 0.899 255 L HN 0.113 nan 8.230 nan 0.000 0.433 256 V N -0.138 119.603 119.914 -0.288 0.000 2.358 256 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 256 V C 2.594 178.557 176.094 -0.220 0.000 1.047 256 V CA 1.624 63.715 62.300 -0.347 0.000 1.035 256 V CB -1.451 30.177 31.823 -0.326 0.000 0.658 256 V HN 0.609 nan 8.190 nan 0.000 0.452 257 G N -0.179 108.576 108.800 -0.074 0.000 2.421 257 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 257 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 257 G C 1.698 176.656 174.900 0.096 0.000 1.171 257 G CA 1.608 46.745 45.100 0.062 0.000 0.775 257 G HN 0.476 nan 8.290 nan 0.000 0.543 258 T N 1.765 116.387 114.554 0.113 0.000 2.708 258 T HA 0.037 4.386 4.350 -0.001 0.000 0.266 258 T C 2.832 177.443 174.700 -0.149 0.000 1.037 258 T CA 1.550 63.718 62.100 0.113 0.000 1.146 258 T CB -0.468 68.513 68.868 0.187 0.000 0.865 258 T HN 0.376 nan 8.240 nan 0.000 0.435 259 A N 1.907 124.613 122.820 -0.189 0.000 1.865 259 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 259 A C 2.716 180.168 177.584 -0.220 0.000 1.191 259 A CA 2.226 54.118 52.037 -0.242 0.000 0.623 259 A CB -1.437 17.408 19.000 -0.258 0.000 0.826 259 A HN 0.521 nan 8.150 nan 0.000 0.444 260 A N -1.082 121.643 122.820 -0.159 0.000 1.896 260 A HA -0.311 4.008 4.320 -0.001 0.000 0.220 260 A C 2.225 179.803 177.584 -0.010 0.000 1.206 260 A CA 2.872 54.900 52.037 -0.015 0.000 0.647 260 A CB -0.642 18.370 19.000 0.020 0.000 0.828 260 A HN 0.606 nan 8.150 nan 0.000 0.455 261 M N -1.225 118.320 119.600 -0.091 0.000 2.149 261 M HA -0.098 4.381 4.480 -0.001 0.000 0.261 261 M C 1.871 177.977 176.300 -0.322 0.000 1.064 261 M CA 1.678 56.907 55.300 -0.119 0.000 1.102 261 M CB -0.551 32.035 32.600 -0.023 0.000 1.369 261 M HN 0.418 nan 8.290 nan 0.000 0.408 262 L N -0.446 120.376 121.223 -0.667 0.000 2.027 262 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 262 L C 2.052 178.785 176.870 -0.229 0.000 1.074 262 L CA 1.860 56.260 54.840 -0.734 0.000 0.745 262 L CB -0.837 40.786 42.059 -0.727 0.000 0.898 262 L HN 0.386 nan 8.230 nan 0.000 0.433 263 L N -0.699 120.442 121.223 -0.137 0.000 2.017 263 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 263 L C 2.668 179.631 176.870 0.154 0.000 1.073 263 L CA 1.245 56.072 54.840 -0.022 0.000 0.745 263 L CB -0.870 41.123 42.059 -0.111 0.000 0.894 263 L HN 0.387 nan 8.230 nan 0.000 0.432 264 A N -0.625 122.344 122.820 0.248 0.000 1.948 264 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 264 A C 2.477 180.184 177.584 0.205 0.000 1.177 264 A CA 2.278 54.467 52.037 0.255 0.000 0.636 264 A CB -0.597 18.443 19.000 0.066 0.000 0.815 264 A HN 0.431 nan 8.150 nan 0.000 0.449 265 S N -0.251 115.530 115.700 0.135 0.000 2.355 265 S HA -0.138 4.331 4.470 -0.001 0.000 0.222 265 S C 1.911 176.602 174.600 0.151 0.000 1.031 265 S CA 1.587 59.878 58.200 0.152 0.000 0.993 265 S CB -0.258 63.056 63.200 0.189 0.000 0.859 265 S HN 0.659 nan 8.310 nan 0.000 0.453 266 K N 0.340 120.822 120.400 0.137 0.000 2.103 266 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 266 K C 1.821 178.515 176.600 0.157 0.000 1.048 266 K CA 1.448 57.812 56.287 0.129 0.000 0.930 266 K CB -0.251 32.312 32.500 0.104 0.000 0.716 266 K HN 0.386 nan 8.250 nan 0.000 0.444 267 F N 1.257 121.244 119.950 0.063 0.000 2.219 267 F HA -0.073 4.453 4.527 -0.001 0.000 0.294 267 F C 2.188 178.019 175.800 0.052 0.000 1.086 267 F CA 1.204 59.243 58.000 0.066 0.000 1.330 267 F CB 0.284 39.346 39.000 0.103 0.000 1.047 267 F HN -0.108 nan 8.300 nan 0.000 0.495 268 E N 0.042 120.366 120.200 0.207 0.000 2.290 268 E HA 0.050 4.399 4.350 -0.001 0.000 0.197 268 E C 0.310 176.921 176.600 0.018 0.000 0.948 268 E CA 0.155 56.611 56.400 0.094 0.000 0.895 268 E CB 0.010 29.835 29.700 0.209 0.000 0.865 268 E HN 0.215 nan 8.360 nan 0.000 0.486 269 E N 0.269 120.498 120.200 0.047 0.000 2.319 269 E HA 0.130 4.480 4.350 -0.001 0.000 0.268 269 E C 1.215 177.790 176.600 -0.040 0.000 1.050 269 E CA -0.186 56.225 56.400 0.019 0.000 0.878 269 E CB 1.268 31.009 29.700 0.069 0.000 1.066 269 E HN 0.164 nan 8.360 nan 0.000 0.406 270 I N 0.759 121.260 120.570 -0.114 0.000 2.110 270 I HA -0.239 3.930 4.170 -0.001 0.000 0.236 270 I C 0.318 176.253 176.117 -0.302 0.000 1.068 270 I CA 1.305 62.448 61.300 -0.263 0.000 1.333 270 I CB -0.081 37.672 38.000 -0.412 0.000 1.054 270 I HN 0.354 nan 8.210 nan 0.000 0.402 271 Y N 2.303 122.621 120.300 0.031 0.000 2.402 271 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 271 Y C -2.099 173.836 175.900 0.059 0.000 0.960 271 Y CA -4.153 53.971 58.100 0.039 0.000 1.228 271 Y CB -0.625 37.855 38.460 0.033 0.000 1.120 271 Y HN 0.030 nan 8.280 nan 0.000 0.491 272 P HA 0.132 nan 4.420 nan 0.000 0.268 272 P C -2.588 174.822 177.300 0.183 0.000 1.205 272 P CA -1.176 62.039 63.100 0.192 0.000 0.771 272 P CB 0.517 32.326 31.700 0.182 0.000 0.858 273 P HA 0.136 nan 4.420 nan 0.000 0.268 273 P C 0.108 177.476 177.300 0.114 0.000 1.205 273 P CA 0.173 63.270 63.100 -0.005 0.000 0.771 273 P CB 0.414 31.829 31.700 -0.474 0.000 0.858 274 E N 0.373 120.613 120.200 0.066 0.000 2.435 274 E HA -0.014 4.335 4.350 -0.001 0.000 0.256 274 E C 1.245 177.968 176.600 0.205 0.000 1.245 274 E CA -0.438 56.031 56.400 0.115 0.000 0.989 274 E CB 0.175 29.910 29.700 0.059 0.000 0.983 274 E HN 0.104 nan 8.360 nan 0.000 0.480 275 V N 0.945 120.973 119.914 0.189 0.000 2.427 275 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 275 V C 2.003 178.218 176.094 0.202 0.000 1.051 275 V CA 2.076 64.511 62.300 0.225 0.000 1.048 275 V CB -0.983 30.919 31.823 0.132 0.000 0.666 275 V HN 0.799 nan 8.190 nan 0.000 0.456 276 A N -0.013 122.885 122.820 0.130 0.000 1.917 276 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 276 A C 2.239 179.903 177.584 0.134 0.000 1.182 276 A CA 1.904 54.010 52.037 0.115 0.000 0.633 276 A CB -0.415 18.623 19.000 0.064 0.000 0.819 276 A HN 0.551 nan 8.150 nan 0.000 0.448 277 E N -1.035 119.195 120.200 0.051 0.000 2.106 277 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 277 E C 1.727 178.266 176.600 -0.101 0.000 0.984 277 E CA 0.960 57.331 56.400 -0.049 0.000 0.806 277 E CB -0.374 29.147 29.700 -0.298 0.000 0.750 277 E HN 0.707 nan 8.360 nan 0.000 0.458 278 F N 0.556 120.517 119.950 0.019 0.000 2.206 278 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 278 F C 2.457 178.352 175.800 0.158 0.000 1.090 278 F CA 0.507 58.532 58.000 0.041 0.000 1.323 278 F CB -0.563 38.445 39.000 0.013 0.000 1.028 278 F HN -0.171 nan 8.300 nan 0.000 0.492 279 V N -0.730 119.376 119.914 0.321 0.000 2.261 279 V HA -0.352 3.767 4.120 -0.001 0.000 0.246 279 V C 2.116 178.363 176.094 0.255 0.000 1.047 279 V CA 2.057 64.520 62.300 0.272 0.000 1.015 279 V CB -0.926 31.026 31.823 0.215 0.000 0.642 279 V HN 0.411 nan 8.190 nan 0.000 0.446 280 Y N 1.736 122.111 120.300 0.126 0.000 2.181 280 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 280 Y C 2.044 178.035 175.900 0.152 0.000 1.179 280 Y CA 2.332 60.500 58.100 0.113 0.000 1.179 280 Y CB -0.215 38.298 38.460 0.088 0.000 0.973 280 Y HN 0.456 nan 8.280 nan 0.000 0.519 281 I N -2.182 118.494 120.570 0.176 0.000 3.578 281 I HA 0.077 4.246 4.170 -0.001 0.000 0.295 281 I C 1.783 178.111 176.117 0.352 0.000 1.280 281 I CA 1.125 62.531 61.300 0.176 0.000 1.347 281 I CB -0.979 37.179 38.000 0.263 0.000 1.051 281 I HN 0.152 nan 8.210 nan 0.000 0.460 282 T N -3.057 111.690 114.554 0.323 0.000 3.148 282 T HA 0.048 4.398 4.350 -0.001 0.000 0.253 282 T C 0.663 175.378 174.700 0.025 0.000 1.134 282 T CA 0.374 62.602 62.100 0.214 0.000 1.051 282 T CB -0.586 68.400 68.868 0.198 0.000 0.959 282 T HN 0.393 nan 8.240 nan 0.000 0.525 283 D N 2.136 122.517 120.400 -0.031 0.000 2.778 283 D HA -0.128 4.511 4.640 -0.001 0.000 0.246 283 D C -0.474 175.786 176.300 -0.067 0.000 1.107 283 D CA 0.652 54.590 54.000 -0.103 0.000 0.732 283 D CB -2.001 38.745 40.800 -0.089 0.000 1.055 283 D HN 0.522 nan 8.370 nan 0.000 0.429 284 D N -0.712 119.678 120.400 -0.016 0.000 2.755 284 D HA -0.271 4.368 4.640 -0.001 0.000 0.228 284 D C 1.190 177.457 176.300 -0.055 0.000 1.172 284 D CA 1.388 55.394 54.000 0.011 0.000 0.630 284 D CB -1.117 39.700 40.800 0.029 0.000 1.040 284 D HN 0.567 nan 8.370 nan 0.000 0.418 285 T N -2.394 112.080 114.554 -0.133 0.000 3.055 285 T HA -0.041 4.308 4.350 -0.001 0.000 0.265 285 T C 0.318 174.665 174.700 -0.588 0.000 1.111 285 T CA 0.838 62.727 62.100 -0.352 0.000 1.118 285 T CB 0.182 68.784 68.868 -0.443 0.000 0.909 285 T HN 0.262 nan 8.240 nan 0.000 0.501 286 Y N 0.487 120.796 120.300 0.015 0.000 2.638 286 Y HA 0.521 5.070 4.550 -0.002 0.000 0.339 286 Y C 0.493 176.414 175.900 0.036 0.000 1.084 286 Y CA -1.337 56.775 58.100 0.019 0.000 1.068 286 Y CB 1.303 39.773 38.460 0.017 0.000 1.294 286 Y HN -0.019 nan 8.280 nan 0.000 0.480 287 T N -2.693 111.987 114.554 0.209 0.000 2.927 287 T HA 0.267 4.616 4.350 -0.001 0.000 0.281 287 T C 0.872 175.647 174.700 0.124 0.000 0.998 287 T CA -0.834 61.345 62.100 0.132 0.000 1.019 287 T CB 1.633 70.555 68.868 0.091 0.000 1.061 287 T HN 0.794 nan 8.240 nan 0.000 0.518 288 K N 0.487 120.947 120.400 0.101 0.000 2.209 288 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 288 K C 2.074 178.712 176.600 0.063 0.000 1.048 288 K CA 1.377 57.718 56.287 0.091 0.000 0.940 288 K CB -0.096 32.455 32.500 0.084 0.000 0.729 288 K HN 0.675 nan 8.250 nan 0.000 0.451 289 K N 0.279 120.711 120.400 0.054 0.000 2.137 289 K HA -0.064 4.256 4.320 -0.001 0.000 0.202 289 K C 2.113 178.726 176.600 0.022 0.000 1.052 289 K CA 0.769 57.076 56.287 0.033 0.000 0.961 289 K CB 0.113 32.630 32.500 0.027 0.000 0.741 289 K HN 0.174 nan 8.250 nan 0.000 0.452 290 Q N 0.159 119.981 119.800 0.036 0.000 2.061 290 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 290 Q C 1.995 177.974 176.000 -0.034 0.000 0.984 290 Q CA 1.874 57.685 55.803 0.014 0.000 0.846 290 Q CB 0.031 28.808 28.738 0.064 0.000 0.902 290 Q HN 0.145 nan 8.270 nan 0.000 0.421 291 V N 0.495 120.400 119.914 -0.015 0.000 2.295 291 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 291 V C 2.083 178.144 176.094 -0.055 0.000 1.049 291 V CA 1.257 63.526 62.300 -0.053 0.000 1.024 291 V CB -0.433 31.395 31.823 0.008 0.000 0.648 291 V HN 0.323 nan 8.190 nan 0.000 0.447 292 L N -0.170 121.043 121.223 -0.016 0.000 2.083 292 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 292 L C 2.592 179.462 176.870 0.000 0.000 1.083 292 L CA 1.759 56.595 54.840 -0.006 0.000 0.752 292 L CB -1.219 40.849 42.059 0.015 0.000 0.899 292 L HN 0.286 nan 8.230 nan 0.000 0.433 293 R N -1.456 119.036 120.500 -0.013 0.000 2.092 293 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 293 R C 2.111 178.406 176.300 -0.009 0.000 1.119 293 R CA 1.157 57.248 56.100 -0.015 0.000 0.970 293 R CB -0.673 29.608 30.300 -0.031 0.000 0.864 293 R HN 0.277 nan 8.270 nan 0.000 0.440 294 M N 1.644 121.208 119.600 -0.061 0.000 2.117 294 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 294 M C 2.069 178.297 176.300 -0.120 0.000 1.065 294 M CA 1.685 56.917 55.300 -0.115 0.000 1.114 294 M CB -0.384 32.092 32.600 -0.206 0.000 1.361 294 M HN 0.164 nan 8.290 nan 0.000 0.408 295 E N -1.590 118.549 120.200 -0.101 0.000 2.058 295 E HA -0.324 4.025 4.350 -0.001 0.000 0.194 295 E C 2.064 178.604 176.600 -0.099 0.000 0.997 295 E CA 1.869 58.195 56.400 -0.122 0.000 0.801 295 E CB -0.457 29.184 29.700 -0.098 0.000 0.746 295 E HN 0.769 nan 8.360 nan 0.000 0.450 296 H N -0.368 118.636 119.070 -0.110 0.000 2.352 296 H HA -0.162 4.393 4.556 -0.002 0.000 0.299 296 H C 2.058 177.327 175.328 -0.097 0.000 1.097 296 H CA 1.883 57.877 56.048 -0.091 0.000 1.311 296 H CB -0.053 29.688 29.762 -0.035 0.000 1.377 296 H HN 0.277 nan 8.280 nan 0.000 0.504 297 L N -0.295 120.992 121.223 0.106 0.000 2.131 297 L HA -0.049 4.290 4.340 -0.001 0.000 0.206 297 L C 2.182 179.112 176.870 0.100 0.000 1.087 297 L CA 0.967 55.883 54.840 0.126 0.000 0.767 297 L CB -0.451 41.698 42.059 0.150 0.000 0.917 297 L HN 0.221 nan 8.230 nan 0.000 0.441 298 V N -0.162 119.745 119.914 -0.011 0.000 2.255 298 V HA -0.334 3.785 4.120 -0.001 0.000 0.247 298 V C 2.592 178.568 176.094 -0.197 0.000 1.051 298 V CA 2.163 64.434 62.300 -0.048 0.000 1.018 298 V CB -0.655 31.003 31.823 -0.275 0.000 0.641 298 V HN 0.425 nan 8.190 nan 0.000 0.445 299 L N 0.052 121.040 121.223 -0.391 0.000 2.021 299 L HA -0.305 4.034 4.340 -0.001 0.000 0.215 299 L C 2.639 179.157 176.870 -0.587 0.000 1.074 299 L CA 2.500 56.906 54.840 -0.725 0.000 0.760 299 L CB -0.692 40.728 42.059 -1.065 0.000 0.889 299 L HN 0.406 nan 8.230 nan 0.000 0.433 300 K N 0.096 120.288 120.400 -0.347 0.000 2.026 300 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 300 K C 1.983 178.525 176.600 -0.097 0.000 1.048 300 K CA 1.676 57.867 56.287 -0.159 0.000 0.929 300 K CB -0.106 32.362 32.500 -0.053 0.000 0.713 300 K HN 0.082 nan 8.250 nan 0.000 0.439 301 V N 2.107 121.979 119.914 -0.070 0.000 2.343 301 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 301 V C 2.120 178.159 176.094 -0.092 0.000 1.051 301 V CA 1.530 63.778 62.300 -0.086 0.000 1.036 301 V CB -0.367 31.372 31.823 -0.140 0.000 0.654 301 V HN 0.353 nan 8.190 nan 0.000 0.451 302 L N 1.120 122.279 121.223 -0.107 0.000 2.650 302 L HA 0.047 4.386 4.340 -0.001 0.000 0.235 302 L C 1.420 178.227 176.870 -0.105 0.000 1.149 302 L CA 0.770 55.535 54.840 -0.124 0.000 0.887 302 L CB -1.520 40.416 42.059 -0.207 0.000 1.021 302 L HN 0.690 nan 8.230 nan 0.000 0.441 303 T N -3.582 110.928 114.554 -0.072 0.000 3.669 303 T HA -0.348 4.001 4.350 -0.001 0.000 0.371 303 T C 0.429 175.221 174.700 0.152 0.000 0.763 303 T CA 0.841 62.968 62.100 0.045 0.000 1.877 303 T CB -2.493 66.401 68.868 0.044 0.000 1.799 303 T HN 0.431 nan 8.240 nan 0.000 0.720 304 F N -1.475 118.404 119.950 -0.118 0.000 2.871 304 F HA -0.163 4.363 4.527 -0.002 0.000 0.326 304 F C 0.649 176.379 175.800 -0.116 0.000 0.675 304 F CA 1.254 59.182 58.000 -0.120 0.000 1.188 304 F CB -1.553 37.398 39.000 -0.081 0.000 1.567 304 F HN 0.484 nan 8.300 nan 0.000 0.325 305 D N 2.017 122.412 120.400 -0.008 0.000 2.455 305 D HA 0.292 4.932 4.640 -0.001 0.000 0.234 305 D C 1.180 177.400 176.300 -0.134 0.000 1.224 305 D CA 0.165 54.144 54.000 -0.035 0.000 0.999 305 D CB 0.200 40.987 40.800 -0.022 0.000 1.072 305 D HN 0.344 nan 8.370 nan 0.000 0.514 306 L N 0.478 121.590 121.223 -0.185 0.000 2.664 306 L HA 0.215 4.554 4.340 -0.001 0.000 0.233 306 L C 1.376 177.944 176.870 -0.503 0.000 1.113 306 L CA -0.013 54.601 54.840 -0.377 0.000 0.896 306 L CB 0.408 42.156 42.059 -0.518 0.000 1.163 306 L HN 0.166 nan 8.230 nan 0.000 0.497 307 A N 1.263 123.906 122.820 -0.295 0.000 3.117 307 A HA 0.601 4.920 4.320 -0.001 0.000 0.255 307 A C 0.767 178.312 177.584 -0.064 0.000 1.583 307 A CA -0.213 51.719 52.037 -0.174 0.000 1.234 307 A CB -0.642 18.456 19.000 0.164 0.000 1.076 307 A HN 0.199 nan 8.150 nan 0.000 0.653 308 A N 1.408 124.171 122.820 -0.095 0.000 2.363 308 A HA 0.619 4.939 4.320 -0.001 0.000 0.270 308 A C -2.633 174.927 177.584 -0.040 0.000 1.121 308 A CA -1.384 50.633 52.037 -0.034 0.000 0.800 308 A CB -0.042 18.966 19.000 0.014 0.000 1.052 308 A HN 0.377 nan 8.150 nan 0.000 0.493 309 P HA 0.300 nan 4.420 nan 0.000 0.276 309 P C -0.056 177.254 177.300 0.017 0.000 1.235 309 P CA 0.149 63.212 63.100 -0.062 0.000 0.772 309 P CB 1.120 32.812 31.700 -0.013 0.000 0.871 310 T N -1.486 113.048 114.554 -0.033 0.000 2.926 310 T HA 0.290 4.640 4.350 -0.001 0.000 0.289 310 T C 1.142 175.876 174.700 0.057 0.000 1.054 310 T CA -0.763 61.347 62.100 0.017 0.000 1.015 310 T CB 0.551 69.372 68.868 -0.077 0.000 1.167 310 T HN -0.045 nan 8.240 nan 0.000 0.526 311 V N 1.490 121.448 119.914 0.072 0.000 2.282 311 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 311 V C 2.826 178.826 176.094 -0.156 0.000 1.057 311 V CA 2.623 64.943 62.300 0.034 0.000 1.032 311 V CB -1.343 30.532 31.823 0.086 0.000 0.645 311 V HN 1.021 nan 8.190 nan 0.000 0.447 312 N N -0.183 118.254 118.700 -0.439 0.000 2.094 312 N HA -0.246 4.493 4.740 -0.001 0.000 0.191 312 N C 1.898 177.216 175.510 -0.320 0.000 1.023 312 N CA 2.030 54.812 53.050 -0.446 0.000 0.857 312 N CB -0.184 37.876 38.487 -0.710 0.000 1.013 312 N HN 0.594 nan 8.380 nan 0.000 0.426 313 Q N -1.186 118.432 119.800 -0.303 0.000 2.020 313 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 313 Q C 1.830 177.548 176.000 -0.470 0.000 0.982 313 Q CA 1.810 57.397 55.803 -0.361 0.000 0.838 313 Q CB -0.241 28.247 28.738 -0.416 0.000 0.899 313 Q HN 0.426 nan 8.270 nan 0.000 0.423 314 F N 0.448 120.169 119.950 -0.383 0.000 2.171 314 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 314 F C 2.032 177.234 175.800 -0.996 0.000 1.090 314 F CA 0.936 58.542 58.000 -0.657 0.000 1.293 314 F CB -0.308 38.339 39.000 -0.589 0.000 1.013 314 F HN 0.058 nan 8.300 nan 0.000 0.486 315 L N -0.663 120.231 121.223 -0.548 0.000 2.012 315 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 315 L C 2.413 178.665 176.870 -1.031 0.000 1.073 315 L CA 1.800 56.195 54.840 -0.742 0.000 0.748 315 L CB -1.078 40.655 42.059 -0.543 0.000 0.891 315 L HN 0.147 nan 8.230 nan 0.000 0.431 316 T N -1.141 113.040 114.554 -0.623 0.000 2.759 316 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 316 T C 1.898 176.464 174.700 -0.224 0.000 1.042 316 T CA 1.096 62.988 62.100 -0.346 0.000 1.140 316 T CB -0.098 68.677 68.868 -0.155 0.000 0.864 316 T HN 0.316 nan 8.240 nan 0.000 0.455 317 Q N 0.026 119.652 119.800 -0.291 0.000 2.020 317 Q HA -0.047 4.292 4.340 -0.001 0.000 0.198 317 Q C 2.261 178.226 176.000 -0.059 0.000 0.974 317 Q CA 1.284 56.999 55.803 -0.147 0.000 0.829 317 Q CB -0.668 27.951 28.738 -0.199 0.000 0.894 317 Q HN 0.571 nan 8.270 nan 0.000 0.433 318 Y N 0.433 120.558 120.300 -0.292 0.000 2.102 318 Y HA -0.233 4.316 4.550 -0.001 0.000 0.280 318 Y C 2.269 177.957 175.900 -0.354 0.000 1.178 318 Y CA 0.436 58.248 58.100 -0.478 0.000 1.146 318 Y CB -1.271 36.804 38.460 -0.640 0.000 0.968 318 Y HN 0.053 nan 8.280 nan 0.000 0.504 319 F N -0.262 119.609 119.950 -0.131 0.000 2.236 319 F HA -0.201 4.325 4.527 -0.002 0.000 0.302 319 F C 2.166 178.026 175.800 0.099 0.000 1.073 319 F CA 0.512 58.505 58.000 -0.011 0.000 1.336 319 F CB -1.592 37.449 39.000 0.068 0.000 1.040 319 F HN 0.055 nan 8.300 nan 0.000 0.507 320 L N -1.096 120.318 121.223 0.319 0.000 2.450 320 L HA -0.226 4.114 4.340 -0.001 0.000 0.225 320 L C 1.554 178.601 176.870 0.294 0.000 1.145 320 L CA 1.296 56.312 54.840 0.294 0.000 0.801 320 L CB -0.824 41.411 42.059 0.292 0.000 0.924 320 L HN 0.327 nan 8.230 nan 0.000 0.447 321 H N -1.367 117.757 119.070 0.090 0.000 2.542 321 H HA 0.219 4.775 4.556 -0.001 0.000 0.283 321 H C 0.447 175.843 175.328 0.113 0.000 1.059 321 H CA -0.259 55.816 56.048 0.045 0.000 1.162 321 H CB 0.864 30.610 29.762 -0.026 0.000 1.539 321 H HN 0.338 nan 8.280 nan 0.000 0.543 322 Q N 1.683 121.657 119.800 0.291 0.000 2.245 322 Q HA 0.195 4.534 4.340 -0.001 0.000 0.256 322 Q C -1.093 174.995 176.000 0.147 0.000 0.942 322 Q CA -0.741 55.237 55.803 0.292 0.000 0.896 322 Q CB 1.291 30.274 28.738 0.408 0.000 1.272 322 Q HN 0.340 nan 8.270 nan 0.000 0.442 323 Q N 2.985 122.845 119.800 0.101 0.000 2.483 323 Q HA 0.429 4.768 4.340 -0.001 0.000 0.245 323 Q C -2.417 173.603 176.000 0.033 0.000 0.902 323 Q CA -1.233 54.599 55.803 0.049 0.000 0.767 323 Q CB 1.102 29.855 28.738 0.025 0.000 1.341 323 Q HN 0.498 nan 8.270 nan 0.000 0.453 324 P HA 0.596 nan 4.420 nan 0.000 0.281 324 P C -0.804 176.518 177.300 0.036 0.000 1.281 324 P CA -0.846 62.268 63.100 0.024 0.000 0.811 324 P CB 0.712 32.417 31.700 0.008 0.000 1.154 325 A N 1.593 124.432 122.820 0.032 0.000 2.522 325 A HA 0.124 4.444 4.320 -0.001 0.000 0.256 325 A C 0.412 177.997 177.584 0.001 0.000 1.086 325 A CA 0.007 52.059 52.037 0.025 0.000 0.763 325 A CB -0.942 18.069 19.000 0.018 0.000 1.024 325 A HN 0.558 nan 8.150 nan 0.000 0.502 326 N N 1.543 120.240 118.700 -0.006 0.000 2.392 326 N HA 0.252 4.991 4.740 -0.001 0.000 0.283 326 N C 0.613 176.099 175.510 -0.041 0.000 1.003 326 N CA -0.161 52.875 53.050 -0.024 0.000 0.892 326 N CB 1.603 40.081 38.487 -0.015 0.000 1.193 326 N HN 0.720 nan 8.380 nan 0.000 0.487 327 C N 2.787 122.070 119.300 -0.028 0.000 2.780 327 C HA 0.351 4.810 4.460 -0.001 0.000 0.267 327 C C 1.843 176.949 174.990 0.193 0.000 1.266 327 C CA -0.315 58.730 59.018 0.045 0.000 1.709 327 C CB -0.269 27.538 27.740 0.113 0.000 1.975 327 C HN 0.653 nan 8.230 nan 0.000 0.582 328 K N 1.628 122.085 120.400 0.095 0.000 2.097 328 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 328 K C 2.038 178.714 176.600 0.128 0.000 1.049 328 K CA 1.452 57.843 56.287 0.174 0.000 0.933 328 K CB -0.199 32.334 32.500 0.056 0.000 0.717 328 K HN 0.498 nan 8.250 nan 0.000 0.442 329 V N 1.640 121.589 119.914 0.058 0.000 2.392 329 V HA -0.251 3.868 4.120 -0.001 0.000 0.249 329 V C 2.006 178.155 176.094 0.091 0.000 1.059 329 V CA 1.785 64.120 62.300 0.058 0.000 1.051 329 V CB -0.414 31.424 31.823 0.025 0.000 0.658 329 V HN 0.348 nan 8.190 nan 0.000 0.455 330 E N -0.049 120.136 120.200 -0.026 0.000 2.028 330 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 330 E C 2.459 179.194 176.600 0.226 0.000 0.984 330 E CA 1.352 57.655 56.400 -0.162 0.000 0.800 330 E CB -0.199 29.216 29.700 -0.475 0.000 0.758 330 E HN 0.503 nan 8.360 nan 0.000 0.448 331 S N 1.171 117.013 115.700 0.236 0.000 2.374 331 S HA -0.191 4.278 4.470 -0.001 0.000 0.227 331 S C 1.918 176.659 174.600 0.234 0.000 1.037 331 S CA 1.042 59.432 58.200 0.317 0.000 1.024 331 S CB -0.247 63.146 63.200 0.322 0.000 0.861 331 S HN 0.153 nan 8.310 nan 0.000 0.456 332 L N 1.650 122.986 121.223 0.188 0.000 2.109 332 L HA 0.163 4.502 4.340 -0.001 0.000 0.207 332 L C 2.285 179.225 176.870 0.116 0.000 1.086 332 L CA 1.641 56.560 54.840 0.132 0.000 0.760 332 L CB -1.098 41.030 42.059 0.114 0.000 0.910 332 L HN 0.214 nan 8.230 nan 0.000 0.437 333 A N -0.578 122.364 122.820 0.203 0.000 1.877 333 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 333 A C 2.218 179.899 177.584 0.161 0.000 1.186 333 A CA 2.113 54.299 52.037 0.248 0.000 0.620 333 A CB -0.550 18.781 19.000 0.551 0.000 0.822 333 A HN 0.453 nan 8.150 nan 0.000 0.443 334 M N -1.605 118.126 119.600 0.219 0.000 2.080 334 M HA -0.101 4.378 4.480 -0.001 0.000 0.260 334 M C 2.103 178.334 176.300 -0.114 0.000 1.068 334 M CA 1.330 56.718 55.300 0.147 0.000 1.109 334 M CB -1.479 31.298 32.600 0.295 0.000 1.342 334 M HN 0.555 nan 8.290 nan 0.000 0.405 335 F N 1.497 121.081 119.950 -0.609 0.000 2.043 335 F HA -0.246 4.280 4.527 -0.001 0.000 0.297 335 F C 2.080 177.558 175.800 -0.536 0.000 1.121 335 F CA 1.756 59.117 58.000 -1.065 0.000 1.199 335 F CB -0.801 37.625 39.000 -0.958 0.000 0.968 335 F HN 0.064 nan 8.300 nan 0.000 0.478 336 L N -0.154 120.742 121.223 -0.545 0.000 2.083 336 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 336 L C 2.801 179.415 176.870 -0.427 0.000 1.083 336 L CA 1.260 55.737 54.840 -0.604 0.000 0.752 336 L CB -1.562 40.257 42.059 -0.401 0.000 0.899 336 L HN 0.359 nan 8.230 nan 0.000 0.433 337 G N -0.514 108.140 108.800 -0.244 0.000 2.408 337 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 337 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 337 G C 1.448 176.265 174.900 -0.138 0.000 1.150 337 G CA 0.344 45.365 45.100 -0.132 0.000 0.776 337 G HN 0.386 nan 8.290 nan 0.000 0.542 338 E N 0.063 120.165 120.200 -0.163 0.000 2.110 338 E HA -0.021 4.328 4.350 -0.001 0.000 0.193 338 E C 2.520 178.936 176.600 -0.306 0.000 0.988 338 E CA 0.298 56.569 56.400 -0.215 0.000 0.804 338 E CB -0.192 29.452 29.700 -0.094 0.000 0.745 338 E HN 0.342 nan 8.360 nan 0.000 0.458 339 L N 1.057 122.014 121.223 -0.443 0.000 2.081 339 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 339 L C 2.555 179.195 176.870 -0.383 0.000 1.080 339 L CA 1.541 56.112 54.840 -0.447 0.000 0.754 339 L CB -0.557 41.154 42.059 -0.581 0.000 0.893 339 L HN 0.239 nan 8.230 nan 0.000 0.433 340 S N -1.121 114.276 115.700 -0.504 0.000 2.561 340 S HA 0.000 4.469 4.470 -0.001 0.000 0.225 340 S C 1.717 176.118 174.600 -0.331 0.000 0.977 340 S CA 0.226 57.947 58.200 -0.798 0.000 0.926 340 S CB -0.190 62.374 63.200 -1.061 0.000 0.769 340 S HN 0.390 nan 8.310 nan 0.000 0.533 341 L N 0.485 121.578 121.223 -0.217 0.000 2.270 341 L HA 0.152 4.491 4.340 -0.001 0.000 0.210 341 L C 2.184 179.035 176.870 -0.032 0.000 1.104 341 L CA 0.428 55.199 54.840 -0.116 0.000 0.804 341 L CB -0.300 41.640 42.059 -0.198 0.000 0.937 341 L HN 0.307 nan 8.230 nan 0.000 0.450 342 I N -0.367 120.174 120.570 -0.047 0.000 2.394 342 I HA -0.145 4.024 4.170 -0.001 0.000 0.251 342 I C 0.180 176.360 176.117 0.105 0.000 1.136 342 I CA 1.305 62.609 61.300 0.008 0.000 1.425 342 I CB -0.500 37.445 38.000 -0.093 0.000 1.079 342 I HN 0.211 nan 8.210 nan 0.000 0.425 343 D N 1.144 121.642 120.400 0.164 0.000 2.446 343 D HA 0.348 4.987 4.640 -0.001 0.000 0.251 343 D C 0.967 177.389 176.300 0.204 0.000 1.137 343 D CA -0.037 54.089 54.000 0.210 0.000 0.890 343 D CB 1.912 42.879 40.800 0.278 0.000 1.071 343 D HN -0.014 nan 8.370 nan 0.000 0.528 344 A N 2.482 125.364 122.820 0.104 0.000 2.121 344 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 344 A C 1.475 179.042 177.584 -0.029 0.000 1.154 344 A CA 1.157 53.223 52.037 0.048 0.000 0.679 344 A CB -0.191 18.800 19.000 -0.015 0.000 0.795 344 A HN 0.382 nan 8.150 nan 0.000 0.458 345 D N 0.680 121.064 120.400 -0.028 0.000 2.127 345 D HA -0.169 4.470 4.640 -0.001 0.000 0.190 345 D C -0.267 175.941 176.300 -0.153 0.000 1.000 345 D CA 2.104 56.056 54.000 -0.079 0.000 0.839 345 D CB -0.749 40.028 40.800 -0.039 0.000 0.955 345 D HN 0.485 nan 8.370 nan 0.000 0.446 346 P HA 0.028 nan 4.420 nan 0.000 0.229 346 P C 0.818 177.875 177.300 -0.404 0.000 1.160 346 P CA 0.704 63.568 63.100 -0.392 0.000 0.855 346 P CB 0.081 31.448 31.700 -0.554 0.000 0.898 347 Y N -0.071 120.240 120.300 0.019 0.000 2.421 347 Y HA -0.039 4.510 4.550 -0.001 0.000 0.292 347 Y C 2.099 177.996 175.900 -0.005 0.000 1.136 347 Y CA 0.359 58.502 58.100 0.072 0.000 1.255 347 Y CB -1.197 37.327 38.460 0.106 0.000 0.991 347 Y HN -0.181 nan 8.280 nan 0.000 0.552 348 L N 0.576 121.826 121.223 0.045 0.000 2.450 348 L HA -0.161 4.178 4.340 -0.001 0.000 0.224 348 L C 1.715 178.524 176.870 -0.101 0.000 1.149 348 L CA 1.290 56.137 54.840 0.012 0.000 0.816 348 L CB -0.897 41.172 42.059 0.016 0.000 0.932 348 L HN 0.232 nan 8.230 nan 0.000 0.449 349 K N -1.633 118.583 120.400 -0.307 0.000 2.365 349 K HA -0.063 4.256 4.320 -0.001 0.000 0.199 349 K C -0.360 175.946 176.600 -0.491 0.000 1.045 349 K CA 0.542 56.534 56.287 -0.492 0.000 0.962 349 K CB -0.041 31.981 32.500 -0.796 0.000 0.759 349 K HN 0.101 nan 8.250 nan 0.000 0.469 350 Y N 0.882 121.187 120.300 0.009 0.000 2.377 350 Y HA 0.293 4.843 4.550 -0.001 0.000 0.339 350 Y C 0.400 176.297 175.900 -0.005 0.000 1.011 350 Y CA -1.615 56.479 58.100 -0.010 0.000 1.093 350 Y CB 0.773 39.244 38.460 0.018 0.000 1.201 350 Y HN -0.190 nan 8.280 nan 0.000 0.455 351 L N 5.216 126.512 121.223 0.121 0.000 2.506 351 L HA 0.026 4.365 4.340 -0.001 0.000 0.281 351 L C -1.282 175.598 176.870 0.016 0.000 1.228 351 L CA -1.199 53.669 54.840 0.046 0.000 0.850 351 L CB 0.392 42.452 42.059 0.001 0.000 1.110 351 L HN 0.482 nan 8.230 nan 0.000 0.496 352 P HA -0.181 nan 4.420 nan 0.000 0.216 352 P C 1.554 178.738 177.300 -0.193 0.000 1.150 352 P CA 1.428 64.536 63.100 0.013 0.000 0.837 352 P CB 0.075 31.876 31.700 0.169 0.000 0.786 353 S N -1.356 113.975 115.700 -0.614 0.000 2.419 353 S HA -0.103 4.367 4.470 -0.001 0.000 0.233 353 S C 1.915 176.457 174.600 -0.097 0.000 1.016 353 S CA 1.320 59.029 58.200 -0.818 0.000 0.974 353 S CB -1.641 60.854 63.200 -1.175 0.000 0.786 353 S HN -0.015 nan 8.310 nan 0.000 0.492 354 V N 1.909 121.737 119.914 -0.143 0.000 2.407 354 V HA 0.006 4.125 4.120 -0.001 0.000 0.245 354 V C 2.433 178.402 176.094 -0.209 0.000 1.041 354 V CA 1.448 63.593 62.300 -0.258 0.000 1.040 354 V CB -0.703 30.944 31.823 -0.295 0.000 0.671 354 V HN 0.475 nan 8.190 nan 0.000 0.455 355 I N 0.844 121.348 120.570 -0.109 0.000 2.226 355 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 355 I C 2.683 178.776 176.117 -0.041 0.000 1.100 355 I CA 1.480 62.727 61.300 -0.089 0.000 1.374 355 I CB -0.598 37.390 38.000 -0.021 0.000 1.057 355 I HN 0.277 nan 8.210 nan 0.000 0.413 356 A N 1.087 123.928 122.820 0.034 0.000 1.902 356 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 356 A C 2.451 180.239 177.584 0.339 0.000 1.181 356 A CA 1.812 53.938 52.037 0.148 0.000 0.623 356 A CB -1.424 17.630 19.000 0.089 0.000 0.818 356 A HN 0.453 nan 8.150 nan 0.000 0.443 357 G N -0.295 108.663 108.800 0.264 0.000 2.491 357 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.218 357 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.218 357 G C 1.781 176.481 174.900 -0.334 0.000 1.180 357 G CA 1.725 46.688 45.100 -0.228 0.000 0.774 357 G HN 0.848 nan 8.290 nan 0.000 0.562 358 A N 0.933 123.598 122.820 -0.258 0.000 1.930 358 A HA 0.337 4.656 4.320 -0.001 0.000 0.217 358 A C 2.806 180.390 177.584 0.000 0.000 1.175 358 A CA 2.149 54.081 52.037 -0.175 0.000 0.627 358 A CB -0.717 18.157 19.000 -0.210 0.000 0.815 358 A HN 0.842 nan 8.150 nan 0.000 0.443 359 A N -1.161 121.681 122.820 0.037 0.000 1.933 359 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 359 A C 2.008 179.736 177.584 0.240 0.000 1.175 359 A CA 1.640 53.725 52.037 0.081 0.000 0.628 359 A CB -0.652 18.381 19.000 0.056 0.000 0.814 359 A HN 0.599 nan 8.150 nan 0.000 0.444 360 F N 0.171 120.250 119.950 0.214 0.000 2.084 360 F HA -0.099 4.427 4.527 -0.001 0.000 0.296 360 F C 2.197 178.205 175.800 0.348 0.000 1.111 360 F CA 1.937 60.162 58.000 0.375 0.000 1.224 360 F CB -0.941 38.417 39.000 0.596 0.000 0.991 360 F HN 0.506 nan 8.300 nan 0.000 0.471 361 H N -0.138 119.043 119.070 0.185 0.000 2.265 361 H HA -0.213 4.343 4.556 -0.001 0.000 0.295 361 H C 2.173 177.518 175.328 0.029 0.000 1.084 361 H CA 2.537 58.623 56.048 0.062 0.000 1.261 361 H CB -0.775 28.987 29.762 -0.000 0.000 1.360 361 H HN 0.276 nan 8.280 nan 0.000 0.487 362 L N 0.348 121.551 121.223 -0.034 0.000 2.081 362 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 362 L C 2.425 179.303 176.870 0.014 0.000 1.080 362 L CA 2.108 56.934 54.840 -0.024 0.000 0.754 362 L CB -1.238 40.852 42.059 0.052 0.000 0.893 362 L HN 0.486 nan 8.230 nan 0.000 0.433 363 A N -1.190 121.633 122.820 0.005 0.000 1.872 363 A HA -0.119 4.200 4.320 -0.001 0.000 0.214 363 A C 2.178 179.745 177.584 -0.028 0.000 1.187 363 A CA 1.409 53.461 52.037 0.026 0.000 0.614 363 A CB -0.946 18.115 19.000 0.101 0.000 0.826 363 A HN 0.411 nan 8.150 nan 0.000 0.442 364 L N -1.252 119.884 121.223 -0.145 0.000 1.978 364 L HA -0.228 4.111 4.340 -0.001 0.000 0.218 364 L C 2.300 179.106 176.870 -0.106 0.000 1.075 364 L CA 2.624 57.350 54.840 -0.190 0.000 0.767 364 L CB -1.119 40.724 42.059 -0.359 0.000 0.890 364 L HN 0.539 nan 8.230 nan 0.000 0.434 365 Y N 0.128 120.248 120.300 -0.299 0.000 2.053 365 Y HA -0.325 4.224 4.550 -0.001 0.000 0.277 365 Y C 2.560 178.392 175.900 -0.115 0.000 1.159 365 Y CA 2.643 60.588 58.100 -0.258 0.000 1.125 365 Y CB -0.938 37.261 38.460 -0.435 0.000 0.969 365 Y HN 0.262 nan 8.280 nan 0.000 0.492 366 T N -0.280 114.246 114.554 -0.046 0.000 2.720 366 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 366 T C 2.024 176.678 174.700 -0.077 0.000 1.037 366 T CA 1.898 63.970 62.100 -0.046 0.000 1.144 366 T CB -0.727 68.245 68.868 0.173 0.000 0.864 366 T HN 0.237 nan 8.240 nan 0.000 0.444 367 V N 1.569 121.456 119.914 -0.045 0.000 2.548 367 V HA -0.070 4.049 4.120 -0.001 0.000 0.249 367 V C 2.557 178.606 176.094 -0.075 0.000 1.055 367 V CA 1.936 64.213 62.300 -0.039 0.000 1.065 367 V CB -0.831 30.987 31.823 -0.009 0.000 0.681 367 V HN 0.771 nan 8.190 nan 0.000 0.462 368 T N -5.475 109.014 114.554 -0.108 0.000 3.029 368 T HA 0.400 4.749 4.350 -0.001 0.000 0.256 368 T C 1.521 176.147 174.700 -0.123 0.000 0.914 368 T CA 1.107 63.152 62.100 -0.092 0.000 0.880 368 T CB 1.068 69.900 68.868 -0.059 0.000 1.246 368 T HN 0.944 nan 8.240 nan 0.000 0.523 369 G N 1.484 110.159 108.800 -0.207 0.000 2.199 369 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 369 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 369 G C 0.104 174.992 174.900 -0.019 0.000 0.982 369 G CA 0.374 45.332 45.100 -0.238 0.000 0.632 369 G HN 0.735 nan 8.290 nan 0.000 0.529 370 Q N -0.040 119.758 119.800 -0.004 0.000 2.527 370 Q HA 0.641 4.980 4.340 -0.001 0.000 0.189 370 Q C 0.435 176.503 176.000 0.113 0.000 1.116 370 Q CA 0.723 56.559 55.803 0.055 0.000 1.169 370 Q CB 0.693 29.441 28.738 0.017 0.000 1.211 370 Q HN 0.399 nan 8.270 nan 0.000 0.649 371 S N -1.158 114.623 115.700 0.134 0.000 2.537 371 S HA 0.149 4.618 4.470 -0.001 0.000 0.270 371 S C -1.889 172.922 174.600 0.351 0.000 1.142 371 S CA -0.766 57.611 58.200 0.294 0.000 0.870 371 S CB 0.597 63.982 63.200 0.308 0.000 1.112 371 S HN 0.657 nan 8.310 nan 0.000 0.466 372 W N 6.248 127.761 121.300 0.355 0.000 2.707 372 W HA 0.055 4.714 4.660 -0.002 0.000 0.377 372 W C -2.605 173.990 176.519 0.127 0.000 1.191 372 W CA -0.339 57.122 57.345 0.194 0.000 1.218 372 W CB -0.092 29.421 29.460 0.089 0.000 1.291 372 W HN 0.472 nan 8.180 nan 0.000 0.593 373 P HA -0.037 nan 4.420 nan 0.000 0.272 373 P C 0.489 177.650 177.300 -0.232 0.000 1.240 373 P CA 0.276 63.297 63.100 -0.132 0.000 0.791 373 P CB 0.743 32.402 31.700 -0.068 0.000 0.978 374 E N 0.416 120.552 120.200 -0.106 0.000 2.072 374 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 374 E C 1.802 178.341 176.600 -0.102 0.000 0.982 374 E CA 1.566 57.915 56.400 -0.086 0.000 0.803 374 E CB -0.700 28.979 29.700 -0.035 0.000 0.755 374 E HN 0.301 nan 8.360 nan 0.000 0.453 375 S N 0.157 115.811 115.700 -0.076 0.000 2.426 375 S HA -0.278 4.191 4.470 -0.001 0.000 0.253 375 S C 1.811 176.400 174.600 -0.019 0.000 1.104 375 S CA 1.839 60.031 58.200 -0.013 0.000 1.158 375 S CB -0.519 62.723 63.200 0.070 0.000 1.043 375 S HN 0.284 nan 8.310 nan 0.000 0.443 376 L N 0.014 121.084 121.223 -0.255 0.000 2.298 376 L HA 0.179 4.518 4.340 -0.001 0.000 0.209 376 L C 2.110 178.745 176.870 -0.392 0.000 1.084 376 L CA 0.303 54.823 54.840 -0.533 0.000 0.816 376 L CB -0.320 41.028 42.059 -1.185 0.000 0.967 376 L HN 0.259 nan 8.230 nan 0.000 0.460 377 I N -0.107 120.274 120.570 -0.315 0.000 2.151 377 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 377 I C 2.668 178.788 176.117 0.004 0.000 1.080 377 I CA 1.568 62.873 61.300 0.007 0.000 1.339 377 I CB -0.254 37.774 38.000 0.045 0.000 1.039 377 I HN 0.207 nan 8.210 nan 0.000 0.409 378 R N 0.347 120.827 120.500 -0.033 0.000 2.073 378 R HA -0.120 4.219 4.340 -0.001 0.000 0.229 378 R C 2.364 178.655 176.300 -0.014 0.000 1.120 378 R CA 1.048 57.143 56.100 -0.008 0.000 0.967 378 R CB -0.170 30.127 30.300 -0.004 0.000 0.862 378 R HN 0.224 nan 8.270 nan 0.000 0.436 379 K N -0.056 120.319 120.400 -0.042 0.000 2.032 379 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 379 K C 1.848 178.378 176.600 -0.118 0.000 1.048 379 K CA 2.058 58.298 56.287 -0.078 0.000 0.927 379 K CB 0.046 32.465 32.500 -0.134 0.000 0.712 379 K HN 0.291 nan 8.250 nan 0.000 0.441 380 T N -3.889 110.568 114.554 -0.161 0.000 3.057 380 T HA 0.163 4.512 4.350 -0.001 0.000 0.254 380 T C 1.254 175.729 174.700 -0.374 0.000 1.094 380 T CA 0.463 62.394 62.100 -0.281 0.000 1.088 380 T CB 0.379 69.038 68.868 -0.348 0.000 0.934 380 T HN 0.349 nan 8.240 nan 0.000 0.497 381 G N 1.157 109.895 108.800 -0.104 0.000 2.198 381 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 381 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 381 G C -0.393 174.599 174.900 0.154 0.000 1.025 381 G CA 0.104 45.212 45.100 0.013 0.000 0.769 381 G HN 0.583 nan 8.290 nan 0.000 0.507 382 Y N 1.518 121.921 120.300 0.172 0.000 2.385 382 Y HA 0.538 5.087 4.550 -0.001 0.000 0.341 382 Y C 1.269 177.306 175.900 0.229 0.000 0.965 382 Y CA -1.111 57.083 58.100 0.157 0.000 1.180 382 Y CB 0.717 39.266 38.460 0.148 0.000 1.139 382 Y HN 0.329 nan 8.280 nan 0.000 0.502 383 T N -0.330 114.385 114.554 0.269 0.000 2.868 383 T HA 0.160 4.509 4.350 -0.001 0.000 0.292 383 T C 1.280 176.032 174.700 0.087 0.000 1.028 383 T CA -0.728 61.492 62.100 0.200 0.000 1.059 383 T CB 1.021 69.952 68.868 0.105 0.000 0.991 383 T HN 0.518 nan 8.240 nan 0.000 0.531 384 L N 0.885 122.165 121.223 0.094 0.000 2.043 384 L HA -0.068 4.271 4.340 -0.001 0.000 0.212 384 L C 2.605 179.369 176.870 -0.176 0.000 1.075 384 L CA 2.256 57.030 54.840 -0.110 0.000 0.752 384 L CB -1.243 40.769 42.059 -0.078 0.000 0.891 384 L HN 0.978 nan 8.230 nan 0.000 0.432 385 E N -0.364 119.783 120.200 -0.089 0.000 2.070 385 E HA -0.237 4.112 4.350 -0.001 0.000 0.197 385 E C 2.292 178.823 176.600 -0.115 0.000 1.004 385 E CA 1.793 58.139 56.400 -0.090 0.000 0.805 385 E CB -0.405 29.270 29.700 -0.041 0.000 0.744 385 E HN 0.717 nan 8.360 nan 0.000 0.451 386 S N -0.242 115.395 115.700 -0.105 0.000 2.442 386 S HA -0.113 4.356 4.470 -0.001 0.000 0.236 386 S C 1.893 176.343 174.600 -0.251 0.000 1.007 386 S CA 1.016 59.132 58.200 -0.140 0.000 0.965 386 S CB -0.415 62.726 63.200 -0.099 0.000 0.773 386 S HN 0.343 nan 8.310 nan 0.000 0.504 387 L N 0.719 121.748 121.223 -0.324 0.000 2.599 387 L HA 0.183 4.522 4.340 -0.001 0.000 0.230 387 L C 2.615 179.285 176.870 -0.334 0.000 1.141 387 L CA 0.478 55.062 54.840 -0.426 0.000 0.877 387 L CB -0.307 41.399 42.059 -0.588 0.000 1.009 387 L HN 0.362 nan 8.230 nan 0.000 0.447 388 K N 1.037 121.291 120.400 -0.243 0.000 2.025 388 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 388 K C -0.509 176.005 176.600 -0.143 0.000 1.049 388 K CA 1.033 57.209 56.287 -0.186 0.000 0.933 388 K CB -0.592 31.825 32.500 -0.137 0.000 0.714 388 K HN 0.140 nan 8.250 nan 0.000 0.438 389 P HA -0.191 nan 4.420 nan 0.000 0.213 389 P C 1.646 178.871 177.300 -0.124 0.000 1.170 389 P CA 1.170 64.235 63.100 -0.058 0.000 0.902 389 P CB -0.178 31.532 31.700 0.016 0.000 0.789 390 C N -1.085 117.979 119.300 -0.392 0.000 2.413 390 C HA -0.140 4.319 4.460 -0.001 0.000 0.276 390 C C 2.565 177.374 174.990 -0.301 0.000 1.236 390 C CA 0.718 59.296 59.018 -0.733 0.000 1.735 390 C CB -1.952 25.117 27.740 -1.118 0.000 2.031 390 C HN 0.100 nan 8.230 nan 0.000 0.474 391 L N 0.804 121.885 121.223 -0.237 0.000 2.043 391 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 391 L C 2.463 179.334 176.870 0.002 0.000 1.075 391 L CA 2.183 56.957 54.840 -0.110 0.000 0.752 391 L CB -0.625 41.341 42.059 -0.155 0.000 0.891 391 L HN 0.394 nan 8.230 nan 0.000 0.432 392 M N -1.569 118.024 119.600 -0.011 0.000 2.132 392 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 392 M C 1.812 178.161 176.300 0.081 0.000 1.065 392 M CA 1.593 56.929 55.300 0.061 0.000 1.122 392 M CB -0.691 31.925 32.600 0.026 0.000 1.365 392 M HN 0.229 nan 8.290 nan 0.000 0.411 393 D N 0.762 121.192 120.400 0.049 0.000 2.084 393 D HA -0.117 4.523 4.640 -0.001 0.000 0.196 393 D C 1.976 178.375 176.300 0.166 0.000 0.985 393 D CA 1.080 55.110 54.000 0.051 0.000 0.826 393 D CB -0.441 40.345 40.800 -0.025 0.000 0.978 393 D HN 0.153 nan 8.370 nan 0.000 0.456 394 L N 1.107 122.470 121.223 0.234 0.000 2.021 394 L HA -0.236 4.103 4.340 -0.001 0.000 0.215 394 L C 2.307 179.319 176.870 0.236 0.000 1.074 394 L CA 1.879 56.864 54.840 0.243 0.000 0.760 394 L CB -0.795 41.330 42.059 0.109 0.000 0.889 394 L HN 0.258 nan 8.230 nan 0.000 0.433 395 H N -1.861 117.278 119.070 0.116 0.000 2.387 395 H HA -0.156 4.399 4.556 -0.001 0.000 0.299 395 H C 2.006 177.416 175.328 0.137 0.000 1.090 395 H CA 1.314 57.450 56.048 0.147 0.000 1.332 395 H CB 0.408 30.228 29.762 0.096 0.000 1.386 395 H HN 0.418 nan 8.280 nan 0.000 0.516 396 Q N 0.152 119.955 119.800 0.005 0.000 2.061 396 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 396 Q C 2.399 178.427 176.000 0.046 0.000 0.984 396 Q CA 1.854 57.630 55.803 -0.046 0.000 0.846 396 Q CB -0.867 27.861 28.738 -0.016 0.000 0.902 396 Q HN 0.505 nan 8.270 nan 0.000 0.421 397 T N 0.945 115.580 114.554 0.136 0.000 2.699 397 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 397 T C 1.583 176.385 174.700 0.170 0.000 1.036 397 T CA 1.580 63.778 62.100 0.164 0.000 1.147 397 T CB -0.456 68.543 68.868 0.219 0.000 0.862 397 T HN 0.263 nan 8.240 nan 0.000 0.446 398 Y N 1.765 122.077 120.300 0.020 0.000 2.200 398 Y HA 0.046 4.596 4.550 -0.001 0.000 0.290 398 Y C 2.009 177.943 175.900 0.056 0.000 1.137 398 Y CA 0.441 58.563 58.100 0.036 0.000 1.163 398 Y CB -0.844 37.674 38.460 0.098 0.000 0.988 398 Y HN 0.168 nan 8.280 nan 0.000 0.518 399 L N -0.300 120.914 121.223 -0.015 0.000 2.083 399 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 399 L C 1.992 178.846 176.870 -0.027 0.000 1.083 399 L CA 1.780 56.550 54.840 -0.117 0.000 0.752 399 L CB -0.384 41.566 42.059 -0.182 0.000 0.899 399 L HN -0.034 nan 8.230 nan 0.000 0.433 400 K N -0.539 119.880 120.400 0.031 0.000 2.404 400 K HA 0.184 4.503 4.320 -0.001 0.000 0.194 400 K C 1.934 178.603 176.600 0.115 0.000 1.023 400 K CA 0.512 56.834 56.287 0.059 0.000 1.094 400 K CB 0.165 32.701 32.500 0.059 0.000 0.841 400 K HN 0.168 nan 8.250 nan 0.000 0.523 401 A N 2.053 124.958 122.820 0.142 0.000 1.917 401 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 401 A C -0.652 177.036 177.584 0.173 0.000 1.182 401 A CA 1.401 53.544 52.037 0.176 0.000 0.633 401 A CB -1.385 17.762 19.000 0.244 0.000 0.819 401 A HN 0.160 nan 8.150 nan 0.000 0.448 402 P HA -0.061 nan 4.420 nan 0.000 0.228 402 P C 1.065 178.431 177.300 0.109 0.000 1.151 402 P CA 1.125 64.296 63.100 0.120 0.000 0.770 402 P CB 0.090 31.840 31.700 0.084 0.000 0.786 403 Q N -2.451 117.416 119.800 0.112 0.000 2.396 403 Q HA 0.049 4.388 4.340 -0.001 0.000 0.209 403 Q C 0.585 176.657 176.000 0.120 0.000 0.906 403 Q CA 0.055 55.912 55.803 0.090 0.000 0.927 403 Q CB -0.607 28.166 28.738 0.058 0.000 1.069 403 Q HN 0.402 nan 8.270 nan 0.000 0.523 404 H N -1.076 118.027 119.070 0.055 0.000 2.871 404 H HA 0.179 4.734 4.556 -0.001 0.000 0.355 404 H C 1.224 176.583 175.328 0.051 0.000 1.092 404 H CA 0.367 56.446 56.048 0.051 0.000 1.420 404 H CB 1.085 30.882 29.762 0.059 0.000 1.400 404 H HN 0.204 nan 8.280 nan 0.000 0.604 405 A N 3.550 126.321 122.820 -0.082 0.000 2.009 405 A HA -0.233 4.087 4.320 -0.001 0.000 0.222 405 A C 0.796 178.533 177.584 0.256 0.000 1.175 405 A CA 1.654 53.722 52.037 0.052 0.000 0.651 405 A CB -0.264 18.690 19.000 -0.077 0.000 0.815 405 A HN 0.783 nan 8.150 nan 0.000 0.459 406 Q N -1.250 118.930 119.800 0.633 0.000 2.322 406 Q HA 0.530 4.869 4.340 -0.001 0.000 0.265 406 Q C -0.021 176.075 176.000 0.159 0.000 0.985 406 Q CA -0.247 55.743 55.803 0.313 0.000 0.849 406 Q CB 1.696 30.576 28.738 0.236 0.000 1.274 406 Q HN 0.291 nan 8.270 nan 0.000 0.449 407 Q N 0.359 120.234 119.800 0.126 0.000 2.140 407 Q HA 0.237 4.576 4.340 -0.001 0.000 0.227 407 Q C 0.692 176.758 176.000 0.110 0.000 0.798 407 Q CA 0.079 55.951 55.803 0.116 0.000 0.987 407 Q CB 0.992 29.799 28.738 0.116 0.000 1.161 407 Q HN 0.558 nan 8.270 nan 0.000 0.480 408 S N 0.790 116.549 115.700 0.098 0.000 2.368 408 S HA -0.030 4.439 4.470 -0.001 0.000 0.225 408 S C 1.852 176.529 174.600 0.128 0.000 1.030 408 S CA 0.905 59.165 58.200 0.099 0.000 0.999 408 S CB 0.033 63.285 63.200 0.088 0.000 0.844 408 S HN 0.334 nan 8.310 nan 0.000 0.459 409 I N 1.063 121.721 120.570 0.146 0.000 2.252 409 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 409 I C 2.550 178.908 176.117 0.401 0.000 1.102 409 I CA 0.977 62.433 61.300 0.260 0.000 1.385 409 I CB -0.232 37.867 38.000 0.164 0.000 1.064 409 I HN 0.173 nan 8.210 nan 0.000 0.414 410 R N 0.432 121.135 120.500 0.340 0.000 2.083 410 R HA -0.166 4.173 4.340 -0.001 0.000 0.237 410 R C 2.153 178.544 176.300 0.151 0.000 1.137 410 R CA 1.188 57.448 56.100 0.267 0.000 0.951 410 R CB -0.403 30.034 30.300 0.228 0.000 0.851 410 R HN 0.330 nan 8.270 nan 0.000 0.434 411 E N 0.987 121.267 120.200 0.134 0.000 2.072 411 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 411 E C 1.819 178.466 176.600 0.078 0.000 0.985 411 E CA 0.941 57.394 56.400 0.088 0.000 0.801 411 E CB -0.109 29.636 29.700 0.076 0.000 0.750 411 E HN 0.273 nan 8.360 nan 0.000 0.452 412 K N -0.084 120.374 120.400 0.096 0.000 2.009 412 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 412 K C 1.395 177.990 176.600 -0.008 0.000 1.049 412 K CA 1.274 57.586 56.287 0.042 0.000 0.929 412 K CB -0.203 32.319 32.500 0.036 0.000 0.714 412 K HN 0.106 nan 8.250 nan 0.000 0.440 413 Y N 0.664 120.945 120.300 -0.032 0.000 2.465 413 Y HA 0.067 4.617 4.550 -0.001 0.000 0.311 413 Y C 1.254 177.094 175.900 -0.101 0.000 1.204 413 Y CA 0.413 58.425 58.100 -0.147 0.000 1.272 413 Y CB 0.387 38.583 38.460 -0.440 0.000 1.083 413 Y HN 0.031 nan 8.280 nan 0.000 0.508 414 K N -0.229 120.204 120.400 0.055 0.000 2.400 414 K HA -0.022 4.297 4.320 -0.001 0.000 0.194 414 K C 0.680 177.303 176.600 0.039 0.000 1.033 414 K CA -0.094 56.214 56.287 0.035 0.000 1.021 414 K CB 0.164 32.681 32.500 0.028 0.000 0.808 414 K HN 0.190 nan 8.250 nan 0.000 0.505 415 N N 0.456 119.185 118.700 0.049 0.000 2.453 415 N HA -0.052 4.687 4.740 -0.001 0.000 0.253 415 N C 0.638 176.122 175.510 -0.042 0.000 1.252 415 N CA 0.140 53.181 53.050 -0.015 0.000 0.917 415 N CB 1.131 39.576 38.487 -0.070 0.000 1.117 415 N HN 0.032 nan 8.380 nan 0.000 0.442 416 S N 2.349 118.014 115.700 -0.058 0.000 2.442 416 S HA -0.162 4.307 4.470 -0.001 0.000 0.236 416 S C 1.586 176.102 174.600 -0.141 0.000 1.007 416 S CA 0.816 58.991 58.200 -0.042 0.000 0.965 416 S CB -0.066 63.121 63.200 -0.020 0.000 0.773 416 S HN 0.713 nan 8.310 nan 0.000 0.504 417 K N 0.253 120.490 120.400 -0.272 0.000 2.360 417 K HA -0.083 4.236 4.320 -0.001 0.000 0.201 417 K C 0.265 176.437 176.600 -0.713 0.000 1.046 417 K CA 0.976 56.970 56.287 -0.488 0.000 0.945 417 K CB -0.098 32.014 32.500 -0.647 0.000 0.750 417 K HN 0.460 nan 8.250 nan 0.000 0.464 418 Y N 0.160 120.267 120.300 -0.322 0.000 2.682 418 Y HA 0.182 4.731 4.550 -0.001 0.000 0.251 418 Y C -0.536 175.168 175.900 -0.326 0.000 1.172 418 Y CA -0.803 57.092 58.100 -0.341 0.000 1.186 418 Y CB 0.217 38.570 38.460 -0.178 0.000 1.216 418 Y HN 0.148 nan 8.280 nan 0.000 0.540 419 H N -1.569 117.562 119.070 0.102 0.000 2.713 419 H HA -0.181 4.374 4.556 -0.001 0.000 0.311 419 H C 1.615 176.981 175.328 0.065 0.000 1.175 419 H CA 0.598 56.686 56.048 0.066 0.000 1.143 419 H CB -1.858 27.939 29.762 0.058 0.000 1.434 419 H HN 0.564 nan 8.280 nan 0.000 0.418 420 G N 0.317 109.186 108.800 0.115 0.000 2.483 420 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.309 420 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.309 420 G C 1.445 176.372 174.900 0.044 0.000 0.908 420 G CA 1.674 46.815 45.100 0.069 0.000 0.943 420 G HN 0.950 nan 8.290 nan 0.000 0.511 421 V N -1.834 118.114 119.914 0.056 0.000 2.453 421 V HA -0.205 3.914 4.120 -0.001 0.000 0.252 421 V C 2.677 178.707 176.094 -0.108 0.000 1.068 421 V CA 2.701 65.011 62.300 0.016 0.000 1.070 421 V CB -0.870 30.980 31.823 0.046 0.000 0.664 421 V HN 1.158 nan 8.190 nan 0.000 0.461 422 S N -0.243 115.273 115.700 -0.307 0.000 2.607 422 S HA 0.178 4.647 4.470 -0.001 0.000 0.224 422 S C 1.579 176.134 174.600 -0.076 0.000 0.969 422 S CA 0.890 58.837 58.200 -0.421 0.000 0.927 422 S CB -0.520 62.181 63.200 -0.833 0.000 0.772 422 S HN 0.623 nan 8.310 nan 0.000 0.533 423 L N 0.040 121.250 121.223 -0.023 0.000 2.209 423 L HA 0.263 4.602 4.340 -0.001 0.000 0.207 423 L C 0.733 177.631 176.870 0.045 0.000 1.094 423 L CA -0.157 54.697 54.840 0.023 0.000 0.790 423 L CB -0.549 41.523 42.059 0.023 0.000 0.932 423 L HN 0.244 nan 8.230 nan 0.000 0.447 424 L N 0.585 121.845 121.223 0.062 0.000 2.557 424 L HA -0.190 4.149 4.340 -0.001 0.000 0.308 424 L C 0.335 177.255 176.870 0.084 0.000 1.283 424 L CA 1.034 55.924 54.840 0.084 0.000 0.847 424 L CB -0.414 41.721 42.059 0.128 0.000 1.088 424 L HN 0.153 nan 8.230 nan 0.000 0.537 425 N N 2.607 121.338 118.700 0.051 0.000 2.426 425 N HA 0.338 5.077 4.740 -0.001 0.000 0.257 425 N C -2.387 173.097 175.510 -0.045 0.000 1.002 425 N CA -1.177 51.869 53.050 -0.007 0.000 0.942 425 N CB 0.815 39.297 38.487 -0.009 0.000 1.112 425 N HN 0.398 nan 8.380 nan 0.000 0.499 426 P HA 0.056 nan 4.420 nan 0.000 0.265 426 P C -2.634 174.625 177.300 -0.069 0.000 1.187 426 P CA -0.799 62.057 63.100 -0.405 0.000 0.766 426 P CB -0.141 31.118 31.700 -0.735 0.000 0.820 427 P HA 0.096 nan 4.420 nan 0.000 0.276 427 P C 0.602 178.045 177.300 0.238 0.000 1.230 427 P CA -0.126 63.049 63.100 0.125 0.000 0.776 427 P CB 0.905 32.717 31.700 0.187 0.000 0.888 428 E N 1.104 121.406 120.200 0.170 0.000 2.371 428 E HA 0.004 4.353 4.350 -0.001 0.000 0.194 428 E C 0.379 177.138 176.600 0.266 0.000 1.012 428 E CA 0.249 56.764 56.400 0.192 0.000 0.860 428 E CB 0.133 29.884 29.700 0.086 0.000 0.811 428 E HN 0.382 nan 8.360 nan 0.000 0.502 429 T N -1.081 113.598 114.554 0.209 0.000 2.838 429 T HA 0.460 4.809 4.350 -0.001 0.000 0.292 429 T C -0.246 174.500 174.700 0.076 0.000 1.113 429 T CA -0.836 61.359 62.100 0.158 0.000 1.008 429 T CB 1.621 70.557 68.868 0.113 0.000 1.259 429 T HN 0.134 nan 8.240 nan 0.000 0.520 430 L N 1.252 122.458 121.223 -0.028 0.000 3.128 430 L HA 0.447 4.786 4.340 -0.001 0.000 0.277 430 L C 0.677 177.427 176.870 -0.200 0.000 1.171 430 L CA 0.119 54.810 54.840 -0.248 0.000 1.008 430 L CB 0.066 41.913 42.059 -0.353 0.000 1.442 430 L HN 0.874 nan 8.230 nan 0.000 0.584 431 N N 0.565 119.245 118.700 -0.033 0.000 2.776 431 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 431 N C -0.254 175.230 175.510 -0.044 0.000 1.111 431 N CA -0.013 53.035 53.050 -0.002 0.000 0.711 431 N CB -0.386 38.135 38.487 0.056 0.000 1.065 431 N HN 0.050 nan 8.380 nan 0.000 0.556 432 L N 0.000 121.186 121.223 -0.061 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 432 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502