REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pkd_1_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 0.000 176.067 176.094 -0.045 0.000 1.182 175 V CA 0.000 62.458 62.300 0.264 0.000 1.235 175 V CB 0.000 31.925 31.823 0.171 0.000 1.184 176 P HA -0.112 nan 4.420 nan 0.000 0.227 176 P C 0.434 177.448 177.300 -0.476 0.000 1.145 176 P CA 1.925 64.385 63.100 -1.067 0.000 0.769 176 P CB -0.163 31.174 31.700 -0.605 0.000 0.769 177 D N -1.796 118.405 120.400 -0.331 0.000 2.333 177 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 177 D C 0.938 176.901 176.300 -0.561 0.000 0.984 177 D CA 0.870 54.600 54.000 -0.450 0.000 0.873 177 D CB -0.069 40.390 40.800 -0.568 0.000 0.935 177 D HN 0.354 nan 8.370 nan 0.000 0.521 178 Y N -0.431 119.850 120.300 -0.033 0.000 2.527 178 Y HA 0.132 4.682 4.550 -0.000 0.000 0.247 178 Y C 1.762 177.753 175.900 0.152 0.000 1.138 178 Y CA -0.392 57.738 58.100 0.050 0.000 1.228 178 Y CB -0.011 38.475 38.460 0.044 0.000 1.252 178 Y HN -0.121 nan 8.280 nan 0.000 0.531 179 H N 0.890 120.048 119.070 0.147 0.000 2.292 179 H HA -0.210 4.346 4.556 -0.000 0.000 0.292 179 H C 1.868 177.288 175.328 0.153 0.000 1.100 179 H CA 2.203 58.326 56.048 0.125 0.000 1.238 179 H CB -0.083 29.728 29.762 0.082 0.000 1.355 179 H HN 0.243 nan 8.280 nan 0.000 0.484 180 E N 0.188 120.550 120.200 0.270 0.000 2.072 180 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 180 E C 1.960 178.701 176.600 0.235 0.000 0.982 180 E CA 0.865 57.399 56.400 0.223 0.000 0.803 180 E CB -0.140 29.648 29.700 0.147 0.000 0.755 180 E HN 0.417 nan 8.360 nan 0.000 0.453 181 D N 0.000 120.526 120.400 0.211 0.000 2.092 181 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 181 D C 2.077 178.512 176.300 0.226 0.000 0.994 181 D CA 1.060 55.184 54.000 0.206 0.000 0.828 181 D CB -0.285 40.653 40.800 0.229 0.000 0.963 181 D HN 0.238 nan 8.370 nan 0.000 0.450 182 I N 0.299 121.010 120.570 0.234 0.000 2.179 182 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 182 I C 2.452 178.679 176.117 0.184 0.000 1.088 182 I CA 1.209 62.632 61.300 0.205 0.000 1.357 182 I CB -0.300 37.798 38.000 0.163 0.000 1.051 182 I HN 0.069 nan 8.210 nan 0.000 0.409 183 H N 0.713 119.849 119.070 0.111 0.000 2.290 183 H HA -0.190 4.365 4.556 -0.000 0.000 0.298 183 H C 2.259 177.683 175.328 0.160 0.000 1.087 183 H CA 2.545 58.658 56.048 0.108 0.000 1.291 183 H CB -0.305 29.544 29.762 0.146 0.000 1.369 183 H HN 0.145 nan 8.280 nan 0.000 0.492 184 T N -0.222 114.436 114.554 0.172 0.000 2.665 184 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 184 T C 1.624 176.381 174.700 0.096 0.000 1.035 184 T CA 1.763 63.934 62.100 0.118 0.000 1.151 184 T CB -0.774 68.199 68.868 0.175 0.000 0.862 184 T HN 0.459 nan 8.240 nan 0.000 0.438 185 Y N 1.589 121.904 120.300 0.024 0.000 2.200 185 Y HA 0.002 4.552 4.550 -0.000 0.000 0.290 185 Y C 2.027 177.926 175.900 -0.002 0.000 1.137 185 Y CA 0.911 59.020 58.100 0.016 0.000 1.163 185 Y CB -0.548 37.924 38.460 0.021 0.000 0.988 185 Y HN 0.141 nan 8.280 nan 0.000 0.518 186 L N -0.321 120.806 121.223 -0.159 0.000 2.131 186 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 186 L C 2.569 179.429 176.870 -0.016 0.000 1.092 186 L CA 1.068 55.769 54.840 -0.233 0.000 0.759 186 L CB -0.502 41.309 42.059 -0.414 0.000 0.903 186 L HN 0.139 nan 8.230 nan 0.000 0.435 187 R N 0.271 120.777 120.500 0.010 0.000 2.092 187 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 187 R C 2.059 178.355 176.300 -0.008 0.000 1.119 187 R CA 1.362 57.493 56.100 0.052 0.000 0.970 187 R CB -0.365 29.905 30.300 -0.052 0.000 0.864 187 R HN 0.557 nan 8.270 nan 0.000 0.440 188 E N 0.074 120.233 120.200 -0.069 0.000 2.107 188 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 188 E C 1.552 178.076 176.600 -0.126 0.000 0.982 188 E CA 0.760 57.115 56.400 -0.075 0.000 0.809 188 E CB 0.112 29.786 29.700 -0.044 0.000 0.756 188 E HN 0.019 nan 8.360 nan 0.000 0.459 189 M N 1.542 120.989 119.600 -0.254 0.000 2.254 189 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 189 M C 2.099 178.350 176.300 -0.082 0.000 1.066 189 M CA 1.527 56.687 55.300 -0.234 0.000 1.123 189 M CB -0.769 31.585 32.600 -0.411 0.000 1.388 189 M HN 0.329 nan 8.290 nan 0.000 0.425 190 E N -0.289 119.905 120.200 -0.010 0.000 2.150 190 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 190 E C 1.781 178.395 176.600 0.024 0.000 0.985 190 E CA 1.200 57.632 56.400 0.053 0.000 0.814 190 E CB -0.533 29.256 29.700 0.148 0.000 0.752 190 E HN 0.241 nan 8.360 nan 0.000 0.466 191 V N 1.659 121.577 119.914 0.007 0.000 2.427 191 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 191 V C 2.274 178.368 176.094 -0.001 0.000 1.051 191 V CA 2.056 64.359 62.300 0.005 0.000 1.048 191 V CB -0.446 31.380 31.823 0.004 0.000 0.666 191 V HN 0.262 nan 8.190 nan 0.000 0.456 192 K N -0.794 119.598 120.400 -0.013 0.000 2.155 192 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 192 K C 1.781 178.378 176.600 -0.006 0.000 1.052 192 K CA 1.514 57.794 56.287 -0.012 0.000 0.948 192 K CB -0.232 32.256 32.500 -0.020 0.000 0.728 192 K HN 0.436 nan 8.250 nan 0.000 0.448 193 C N 1.366 120.665 119.300 -0.001 0.000 2.754 193 C HA 0.181 4.641 4.460 -0.000 0.000 0.276 193 C C 0.777 175.781 174.990 0.023 0.000 1.264 193 C CA -0.779 58.246 59.018 0.011 0.000 1.700 193 C CB -0.863 26.887 27.740 0.017 0.000 1.885 193 C HN 0.253 nan 8.230 nan 0.000 0.607 194 K N 2.479 122.891 120.400 0.020 0.000 2.416 194 K HA 0.155 4.475 4.320 -0.000 0.000 0.283 194 K C -2.184 174.432 176.600 0.026 0.000 1.037 194 K CA -0.776 55.528 56.287 0.028 0.000 0.995 194 K CB 0.526 33.039 32.500 0.022 0.000 0.938 194 K HN 0.132 nan 8.250 nan 0.000 0.475 195 P HA -0.034 nan 4.420 nan 0.000 0.271 195 P C -1.152 176.189 177.300 0.068 0.000 1.233 195 P CA -0.152 62.975 63.100 0.044 0.000 0.789 195 P CB 0.320 32.079 31.700 0.099 0.000 0.951 196 K N 0.603 121.052 120.400 0.082 0.000 2.298 196 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 196 K C 0.573 177.275 176.600 0.170 0.000 1.032 196 K CA -0.613 55.735 56.287 0.101 0.000 0.958 196 K CB 0.463 33.005 32.500 0.071 0.000 0.978 196 K HN 0.032 nan 8.250 nan 0.000 0.472 197 V N 3.041 122.996 119.914 0.068 0.000 2.343 197 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 197 V C 1.963 178.044 176.094 -0.023 0.000 1.051 197 V CA 2.215 64.522 62.300 0.012 0.000 1.036 197 V CB -0.657 31.136 31.823 -0.049 0.000 0.654 197 V HN 1.078 nan 8.190 nan 0.000 0.451 198 G N -1.124 107.675 108.800 -0.001 0.000 3.314 198 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.238 198 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.238 198 G C 1.058 175.945 174.900 -0.021 0.000 1.184 198 G CA 0.318 45.396 45.100 -0.037 0.000 0.806 198 G HN 0.708 nan 8.290 nan 0.000 0.536 199 Y N -0.784 119.506 120.300 -0.017 0.000 2.352 199 Y HA 0.078 4.628 4.550 -0.000 0.000 0.292 199 Y C 2.210 178.107 175.900 -0.004 0.000 1.136 199 Y CA 0.988 59.082 58.100 -0.011 0.000 1.227 199 Y CB -0.217 38.240 38.460 -0.005 0.000 0.991 199 Y HN 0.167 nan 8.280 nan 0.000 0.545 200 M N 1.034 120.361 119.600 -0.456 0.000 2.200 200 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 200 M C 2.179 178.420 176.300 -0.099 0.000 1.066 200 M CA 1.406 56.528 55.300 -0.297 0.000 1.127 200 M CB -0.540 31.831 32.600 -0.381 0.000 1.379 200 M HN 0.157 nan 8.290 nan 0.000 0.420 201 K N 0.100 120.445 120.400 -0.092 0.000 2.127 201 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 201 K C 1.439 178.033 176.600 -0.009 0.000 1.047 201 K CA 1.264 57.525 56.287 -0.044 0.000 0.927 201 K CB -0.059 32.415 32.500 -0.043 0.000 0.716 201 K HN 0.319 nan 8.250 nan 0.000 0.450 202 K N 0.497 120.908 120.400 0.018 0.000 2.426 202 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 202 K C 0.411 177.042 176.600 0.052 0.000 1.028 202 K CA 0.234 56.544 56.287 0.037 0.000 1.047 202 K CB 0.450 32.981 32.500 0.053 0.000 0.821 202 K HN 0.167 nan 8.250 nan 0.000 0.513 203 Q N 1.226 121.065 119.800 0.066 0.000 2.349 203 Q HA 0.139 4.479 4.340 -0.000 0.000 0.254 203 Q C -1.902 174.124 176.000 0.043 0.000 0.980 203 Q CA -1.645 54.203 55.803 0.075 0.000 0.924 203 Q CB 1.333 30.145 28.738 0.123 0.000 1.209 203 Q HN -0.058 nan 8.270 nan 0.000 0.445 204 P HA -0.109 nan 4.420 nan 0.000 0.217 204 P C 0.561 177.875 177.300 0.023 0.000 1.151 204 P CA 1.098 64.212 63.100 0.022 0.000 0.828 204 P CB 0.493 32.205 31.700 0.020 0.000 0.788 205 D N -1.350 119.070 120.400 0.033 0.000 2.407 205 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 205 D C 0.577 176.899 176.300 0.036 0.000 1.083 205 D CA -0.079 53.940 54.000 0.031 0.000 0.844 205 D CB 0.217 41.038 40.800 0.034 0.000 0.967 205 D HN 0.140 nan 8.370 nan 0.000 0.506 206 I N -1.682 118.915 120.570 0.046 0.000 2.892 206 I HA 0.635 4.805 4.170 -0.000 0.000 0.306 206 I C -0.526 175.611 176.117 0.033 0.000 1.078 206 I CA -0.794 60.536 61.300 0.049 0.000 1.032 206 I CB 2.169 40.216 38.000 0.079 0.000 1.229 206 I HN -0.192 nan 8.210 nan 0.000 0.435 207 T N -0.828 113.741 114.554 0.024 0.000 2.907 207 T HA 0.371 4.721 4.350 -0.000 0.000 0.290 207 T C 0.580 175.279 174.700 -0.001 0.000 1.066 207 T CA -0.820 61.280 62.100 -0.000 0.000 1.012 207 T CB 1.481 70.347 68.868 -0.003 0.000 1.184 207 T HN 0.617 nan 8.240 nan 0.000 0.522 208 N N 0.904 119.587 118.700 -0.028 0.000 2.137 208 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 208 N C 2.037 177.561 175.510 0.024 0.000 1.017 208 N CA 1.707 54.746 53.050 -0.017 0.000 0.859 208 N CB -0.596 37.871 38.487 -0.032 0.000 1.002 208 N HN 0.707 nan 8.380 nan 0.000 0.428 209 S N 0.611 116.321 115.700 0.016 0.000 2.368 209 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 209 S C 1.956 176.581 174.600 0.042 0.000 1.029 209 S CA 0.766 58.981 58.200 0.025 0.000 0.988 209 S CB -0.048 63.153 63.200 0.003 0.000 0.838 209 S HN 0.217 nan 8.310 nan 0.000 0.462 210 M N 0.775 120.398 119.600 0.038 0.000 2.175 210 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 210 M C 2.558 178.902 176.300 0.072 0.000 1.063 210 M CA 1.419 56.749 55.300 0.049 0.000 1.119 210 M CB -0.441 32.184 32.600 0.043 0.000 1.377 210 M HN 0.337 nan 8.290 nan 0.000 0.415 211 R N 0.981 121.529 120.500 0.080 0.000 2.081 211 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 211 R C 2.223 178.587 176.300 0.108 0.000 1.131 211 R CA 1.657 57.819 56.100 0.104 0.000 0.960 211 R CB -0.287 30.078 30.300 0.108 0.000 0.856 211 R HN 0.358 nan 8.270 nan 0.000 0.436 212 A N 1.378 124.260 122.820 0.104 0.000 1.908 212 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 212 A C 2.183 179.846 177.584 0.133 0.000 1.181 212 A CA 1.617 53.730 52.037 0.128 0.000 0.627 212 A CB -0.571 18.529 19.000 0.166 0.000 0.818 212 A HN 0.384 nan 8.150 nan 0.000 0.445 213 I N -1.018 119.623 120.570 0.119 0.000 2.179 213 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 213 I C 2.484 178.701 176.117 0.167 0.000 1.088 213 I CA 1.444 62.817 61.300 0.122 0.000 1.357 213 I CB -0.388 37.659 38.000 0.077 0.000 1.051 213 I HN 0.431 nan 8.210 nan 0.000 0.409 214 L N 0.802 122.121 121.223 0.160 0.000 1.970 214 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 214 L C 2.472 179.506 176.870 0.273 0.000 1.071 214 L CA 1.925 56.904 54.840 0.233 0.000 0.751 214 L CB -0.615 41.551 42.059 0.179 0.000 0.889 214 L HN -0.016 nan 8.230 nan 0.000 0.432 215 V N -0.020 119.995 119.914 0.169 0.000 2.324 215 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 215 V C 2.344 178.498 176.094 0.100 0.000 1.060 215 V CA 2.142 64.506 62.300 0.106 0.000 1.042 215 V CB -1.007 30.848 31.823 0.053 0.000 0.650 215 V HN 0.630 nan 8.190 nan 0.000 0.450 216 D N -1.386 119.093 120.400 0.131 0.000 2.144 216 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 216 D C 1.864 178.264 176.300 0.165 0.000 0.984 216 D CA 1.355 55.429 54.000 0.123 0.000 0.834 216 D CB -0.208 40.674 40.800 0.136 0.000 0.955 216 D HN 0.550 nan 8.370 nan 0.000 0.465 217 W N 0.970 122.298 121.300 0.047 0.000 2.355 217 W HA -0.108 4.552 4.660 -0.000 0.000 0.309 217 W C 1.720 178.275 176.519 0.060 0.000 1.206 217 W CA 1.279 58.654 57.345 0.051 0.000 1.284 217 W CB -0.484 29.009 29.460 0.055 0.000 1.145 217 W HN 0.023 nan 8.180 nan 0.000 0.502 218 L N -0.224 120.974 121.223 -0.042 0.000 2.083 218 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 218 L C 2.306 179.067 176.870 -0.181 0.000 1.083 218 L CA 1.312 56.014 54.840 -0.231 0.000 0.752 218 L CB -1.363 40.671 42.059 -0.042 0.000 0.899 218 L HN -0.136 nan 8.230 nan 0.000 0.433 219 V N 0.200 120.066 119.914 -0.080 0.000 2.287 219 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 219 V C 2.398 178.452 176.094 -0.067 0.000 1.053 219 V CA 2.060 64.332 62.300 -0.047 0.000 1.027 219 V CB -0.549 31.274 31.823 0.000 0.000 0.646 219 V HN 0.513 nan 8.190 nan 0.000 0.447 220 E N -0.172 119.971 120.200 -0.094 0.000 2.051 220 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 220 E C 2.250 178.742 176.600 -0.179 0.000 0.991 220 E CA 1.505 57.843 56.400 -0.103 0.000 0.799 220 E CB -0.359 29.308 29.700 -0.056 0.000 0.748 220 E HN 0.462 nan 8.360 nan 0.000 0.449 221 V N 1.409 121.112 119.914 -0.350 0.000 2.252 221 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 221 V C 2.458 178.507 176.094 -0.075 0.000 1.056 221 V CA 2.155 64.282 62.300 -0.288 0.000 1.022 221 V CB -1.306 30.195 31.823 -0.536 0.000 0.641 221 V HN 0.464 nan 8.190 nan 0.000 0.445 222 G N -0.478 108.278 108.800 -0.074 0.000 2.513 222 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 222 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 222 G C 1.499 176.409 174.900 0.017 0.000 1.160 222 G CA 1.062 46.166 45.100 0.006 0.000 0.767 222 G HN 0.493 nan 8.290 nan 0.000 0.571 223 E N 0.137 120.327 120.200 -0.017 0.000 2.107 223 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 223 E C 2.369 178.929 176.600 -0.067 0.000 0.982 223 E CA 1.001 57.391 56.400 -0.015 0.000 0.809 223 E CB -0.199 29.495 29.700 -0.010 0.000 0.756 223 E HN 0.548 nan 8.360 nan 0.000 0.459 224 E N -0.089 120.033 120.200 -0.129 0.000 2.077 224 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 224 E C 1.135 177.477 176.600 -0.430 0.000 0.989 224 E CA 1.213 57.440 56.400 -0.288 0.000 0.800 224 E CB -0.223 29.262 29.700 -0.358 0.000 0.746 224 E HN 0.329 nan 8.360 nan 0.000 0.452 225 Y N -0.122 120.132 120.300 -0.077 0.000 2.457 225 Y HA 0.316 4.866 4.550 -0.000 0.000 0.263 225 Y C 0.021 175.909 175.900 -0.021 0.000 1.164 225 Y CA 0.034 58.094 58.100 -0.066 0.000 1.274 225 Y CB 0.449 38.835 38.460 -0.124 0.000 1.097 225 Y HN -0.146 nan 8.280 nan 0.000 0.523 226 K N 0.801 121.244 120.400 0.073 0.000 3.162 226 K HA -0.186 4.134 4.320 -0.000 0.000 0.268 226 K C -0.859 175.803 176.600 0.104 0.000 1.062 226 K CA 0.094 56.421 56.287 0.068 0.000 0.769 226 K CB -1.820 30.707 32.500 0.045 0.000 1.274 226 K HN 0.306 nan 8.250 nan 0.000 0.478 227 L N 1.120 122.412 121.223 0.115 0.000 2.418 227 L HA 0.168 4.508 4.340 -0.000 0.000 0.265 227 L C 1.283 178.223 176.870 0.117 0.000 1.143 227 L CA -0.810 54.103 54.840 0.123 0.000 0.809 227 L CB 0.481 42.615 42.059 0.126 0.000 1.124 227 L HN 0.120 nan 8.230 nan 0.000 0.456 228 Q N 1.338 121.208 119.800 0.117 0.000 2.395 228 Q HA -0.016 4.324 4.340 -0.000 0.000 0.271 228 Q C 0.654 176.735 176.000 0.136 0.000 1.026 228 Q CA 0.099 55.975 55.803 0.122 0.000 0.900 228 Q CB 0.355 29.158 28.738 0.108 0.000 1.266 228 Q HN 0.462 nan 8.270 nan 0.000 0.430 229 N N 1.612 120.409 118.700 0.162 0.000 2.289 229 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 229 N C 1.379 177.036 175.510 0.245 0.000 1.016 229 N CA 0.850 54.024 53.050 0.206 0.000 0.872 229 N CB 0.107 38.741 38.487 0.244 0.000 0.973 229 N HN 0.533 nan 8.380 nan 0.000 0.433 230 E N 0.746 121.037 120.200 0.151 0.000 2.058 230 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 230 E C 1.514 178.183 176.600 0.115 0.000 0.997 230 E CA 1.611 58.077 56.400 0.110 0.000 0.801 230 E CB -0.540 29.205 29.700 0.076 0.000 0.746 230 E HN 0.254 nan 8.360 nan 0.000 0.450 231 T N 1.739 116.358 114.554 0.109 0.000 2.684 231 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 231 T C 1.798 176.511 174.700 0.021 0.000 1.036 231 T CA 1.286 63.434 62.100 0.080 0.000 1.148 231 T CB -0.421 68.511 68.868 0.106 0.000 0.863 231 T HN 0.171 nan 8.240 nan 0.000 0.436 232 L N 0.131 121.380 121.223 0.043 0.000 1.989 232 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 232 L C 2.496 179.312 176.870 -0.091 0.000 1.071 232 L CA 2.113 56.938 54.840 -0.026 0.000 0.749 232 L CB -0.496 41.551 42.059 -0.020 0.000 0.890 232 L HN 0.376 nan 8.230 nan 0.000 0.431 233 H N -0.495 118.535 119.070 -0.067 0.000 2.353 233 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 233 H C 2.248 177.467 175.328 -0.181 0.000 1.090 233 H CA 1.759 57.753 56.048 -0.090 0.000 1.327 233 H CB -0.114 29.614 29.762 -0.058 0.000 1.383 233 H HN 0.270 nan 8.280 nan 0.000 0.508 234 L N -0.388 120.753 121.223 -0.137 0.000 2.017 234 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 234 L C 2.751 179.090 176.870 -0.885 0.000 1.073 234 L CA 0.978 55.519 54.840 -0.498 0.000 0.745 234 L CB -0.582 41.194 42.059 -0.472 0.000 0.894 234 L HN 0.343 nan 8.230 nan 0.000 0.432 235 A N -0.227 122.271 122.820 -0.537 0.000 1.883 235 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 235 A C 2.337 179.780 177.584 -0.235 0.000 1.186 235 A CA 1.995 53.805 52.037 -0.378 0.000 0.624 235 A CB -0.914 18.003 19.000 -0.139 0.000 0.822 235 A HN 0.204 nan 8.150 nan 0.000 0.444 236 V N 1.445 121.254 119.914 -0.175 0.000 2.343 236 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 236 V C 2.553 178.611 176.094 -0.059 0.000 1.051 236 V CA 2.118 64.368 62.300 -0.083 0.000 1.036 236 V CB -1.039 30.732 31.823 -0.087 0.000 0.654 236 V HN 0.808 nan 8.190 nan 0.000 0.451 237 N N -0.075 118.550 118.700 -0.124 0.000 2.104 237 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 237 N C 1.947 177.497 175.510 0.067 0.000 1.024 237 N CA 1.925 54.948 53.050 -0.045 0.000 0.853 237 N CB -0.201 38.247 38.487 -0.066 0.000 1.008 237 N HN 0.505 nan 8.380 nan 0.000 0.424 238 Y N 1.210 121.493 120.300 -0.028 0.000 2.242 238 Y HA -0.002 4.548 4.550 -0.000 0.000 0.291 238 Y C 2.476 178.373 175.900 -0.004 0.000 1.137 238 Y CA 0.209 58.288 58.100 -0.035 0.000 1.181 238 Y CB -0.778 37.640 38.460 -0.070 0.000 0.989 238 Y HN 0.050 nan 8.280 nan 0.000 0.527 239 I N -0.068 120.579 120.570 0.128 0.000 2.202 239 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 239 I C 1.962 178.117 176.117 0.063 0.000 1.091 239 I CA 1.496 62.848 61.300 0.086 0.000 1.368 239 I CB -0.308 37.728 38.000 0.061 0.000 1.058 239 I HN 0.079 nan 8.210 nan 0.000 0.410 240 D N 0.639 121.065 120.400 0.042 0.000 2.144 240 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 240 D C 2.350 178.528 176.300 -0.204 0.000 0.984 240 D CA 1.187 55.159 54.000 -0.046 0.000 0.834 240 D CB -0.169 40.694 40.800 0.106 0.000 0.955 240 D HN 0.291 nan 8.370 nan 0.000 0.465 241 R N -0.629 119.842 120.500 -0.047 0.000 2.090 241 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 241 R C 2.196 178.447 176.300 -0.083 0.000 1.110 241 R CA 0.418 56.481 56.100 -0.060 0.000 0.973 241 R CB -0.306 30.004 30.300 0.017 0.000 0.869 241 R HN 0.149 nan 8.270 nan 0.000 0.440 242 F N 1.086 120.947 119.950 -0.149 0.000 2.146 242 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 242 F C 1.648 177.332 175.800 -0.193 0.000 1.096 242 F CA 1.338 59.252 58.000 -0.142 0.000 1.275 242 F CB 0.066 39.008 39.000 -0.097 0.000 1.008 242 F HN -0.100 nan 8.300 nan 0.000 0.480 243 L N -0.811 120.366 121.223 -0.076 0.000 2.376 243 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 243 L C 2.264 178.802 176.870 -0.554 0.000 1.133 243 L CA 0.576 55.263 54.840 -0.255 0.000 0.816 243 L CB -0.700 41.222 42.059 -0.228 0.000 0.933 243 L HN 0.067 nan 8.230 nan 0.000 0.449 244 S N -0.380 114.947 115.700 -0.621 0.000 2.447 244 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 244 S C 1.980 176.458 174.600 -0.204 0.000 1.006 244 S CA 1.487 59.458 58.200 -0.382 0.000 0.957 244 S CB 0.059 63.104 63.200 -0.258 0.000 0.773 244 S HN 0.632 nan 8.310 nan 0.000 0.507 245 S N -0.894 114.649 115.700 -0.260 0.000 2.593 245 S HA 0.382 4.852 4.470 -0.000 0.000 0.235 245 S C 0.314 174.752 174.600 -0.270 0.000 1.059 245 S CA -0.350 57.711 58.200 -0.232 0.000 0.953 245 S CB 0.232 63.290 63.200 -0.238 0.000 0.897 245 S HN 0.144 nan 8.310 nan 0.000 0.507 246 M N 2.812 122.179 119.600 -0.388 0.000 2.167 246 M HA 0.483 4.963 4.480 -0.000 0.000 0.333 246 M C -0.299 175.917 176.300 -0.140 0.000 1.030 246 M CA -0.291 54.790 55.300 -0.364 0.000 0.963 246 M CB 1.280 33.409 32.600 -0.785 0.000 1.589 246 M HN 0.243 nan 8.290 nan 0.000 0.431 247 S N 3.247 118.910 115.700 -0.062 0.000 2.523 247 S HA 0.600 5.070 4.470 -0.000 0.000 0.275 247 S C -0.589 174.042 174.600 0.052 0.000 1.281 247 S CA -0.440 57.767 58.200 0.011 0.000 1.050 247 S CB 0.374 63.577 63.200 0.004 0.000 0.937 247 S HN 0.522 nan 8.310 nan 0.000 0.492 248 V N 5.993 125.959 119.914 0.086 0.000 2.789 248 V HA 0.439 4.559 4.120 -0.000 0.000 0.311 248 V C -0.077 176.065 176.094 0.081 0.000 1.073 248 V CA -0.947 61.417 62.300 0.105 0.000 0.921 248 V CB 1.899 33.817 31.823 0.159 0.000 1.009 248 V HN 0.865 nan 8.190 nan 0.000 0.426 249 L N 4.053 125.318 121.223 0.070 0.000 2.436 249 L HA 0.395 4.735 4.340 -0.000 0.000 0.265 249 L C 1.986 178.893 176.870 0.061 0.000 1.168 249 L CA -0.337 54.538 54.840 0.058 0.000 0.815 249 L CB 0.972 43.062 42.059 0.052 0.000 1.109 249 L HN 0.858 nan 8.230 nan 0.000 0.462 250 R N 1.570 122.100 120.500 0.051 0.000 2.127 250 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 250 R C 1.446 177.777 176.300 0.052 0.000 1.134 250 R CA 1.523 57.651 56.100 0.046 0.000 0.975 250 R CB -0.641 29.677 30.300 0.031 0.000 0.865 250 R HN 0.816 nan 8.270 nan 0.000 0.447 251 G N 0.702 109.537 108.800 0.058 0.000 2.679 251 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 251 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 251 G C 1.151 176.155 174.900 0.174 0.000 1.137 251 G CA 0.024 45.171 45.100 0.078 0.000 0.787 251 G HN 0.154 nan 8.290 nan 0.000 0.534 252 K N -0.400 120.078 120.400 0.129 0.000 2.373 252 K HA 0.251 4.571 4.320 -0.000 0.000 0.200 252 K C 1.854 178.465 176.600 0.020 0.000 1.054 252 K CA -0.407 55.932 56.287 0.088 0.000 1.065 252 K CB 0.275 32.802 32.500 0.044 0.000 0.886 252 K HN 0.269 nan 8.250 nan 0.000 0.546 253 L N 2.304 123.560 121.223 0.056 0.000 2.042 253 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 253 L C 2.407 179.289 176.870 0.021 0.000 1.076 253 L CA 2.007 56.872 54.840 0.041 0.000 0.749 253 L CB -0.343 41.753 42.059 0.062 0.000 0.893 253 L HN 0.252 nan 8.230 nan 0.000 0.432 254 Q N -1.396 118.431 119.800 0.045 0.000 2.230 254 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 254 Q C 2.162 178.160 176.000 -0.004 0.000 0.963 254 Q CA 1.204 57.030 55.803 0.037 0.000 0.866 254 Q CB -0.150 28.552 28.738 -0.061 0.000 0.931 254 Q HN 0.504 nan 8.270 nan 0.000 0.452 255 L N 0.235 121.286 121.223 -0.287 0.000 2.046 255 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 255 L C 2.086 178.769 176.870 -0.312 0.000 1.077 255 L CA 1.405 55.881 54.840 -0.606 0.000 0.747 255 L CB -0.517 40.934 42.059 -1.012 0.000 0.896 255 L HN 0.113 nan 8.230 nan 0.000 0.432 256 V N -0.133 119.625 119.914 -0.260 0.000 2.295 256 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 256 V C 2.609 178.585 176.094 -0.197 0.000 1.049 256 V CA 1.752 63.852 62.300 -0.334 0.000 1.024 256 V CB -1.694 29.920 31.823 -0.349 0.000 0.648 256 V HN 0.603 nan 8.190 nan 0.000 0.447 257 G N -0.581 108.194 108.800 -0.041 0.000 2.432 257 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 257 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 257 G C 1.683 176.664 174.900 0.136 0.000 1.135 257 G CA 1.510 46.664 45.100 0.091 0.000 0.767 257 G HN 0.478 nan 8.290 nan 0.000 0.550 258 T N 1.448 116.094 114.554 0.152 0.000 2.770 258 T HA 0.114 4.464 4.350 -0.000 0.000 0.263 258 T C 2.857 177.516 174.700 -0.068 0.000 1.039 258 T CA 1.293 63.500 62.100 0.178 0.000 1.142 258 T CB -0.329 68.687 68.868 0.247 0.000 0.868 258 T HN 0.344 nan 8.240 nan 0.000 0.435 259 A N 1.621 124.363 122.820 -0.131 0.000 1.908 259 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 259 A C 2.640 180.121 177.584 -0.171 0.000 1.181 259 A CA 1.938 53.858 52.037 -0.195 0.000 0.627 259 A CB -1.166 17.701 19.000 -0.221 0.000 0.818 259 A HN 0.500 nan 8.150 nan 0.000 0.445 260 A N -1.129 121.625 122.820 -0.109 0.000 1.883 260 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 260 A C 2.211 179.810 177.584 0.025 0.000 1.186 260 A CA 2.325 54.376 52.037 0.023 0.000 0.624 260 A CB -0.464 18.558 19.000 0.036 0.000 0.822 260 A HN 0.552 nan 8.150 nan 0.000 0.444 261 M N -1.009 118.559 119.600 -0.054 0.000 2.200 261 M HA 0.033 4.513 4.480 -0.000 0.000 0.265 261 M C 1.845 178.005 176.300 -0.233 0.000 1.066 261 M CA 1.319 56.592 55.300 -0.045 0.000 1.127 261 M CB -0.409 32.237 32.600 0.078 0.000 1.379 261 M HN 0.394 nan 8.290 nan 0.000 0.420 262 L N -0.318 120.519 121.223 -0.642 0.000 2.046 262 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 262 L C 1.954 178.645 176.870 -0.300 0.000 1.077 262 L CA 1.855 56.142 54.840 -0.922 0.000 0.747 262 L CB -0.698 40.756 42.059 -1.008 0.000 0.896 262 L HN 0.378 nan 8.230 nan 0.000 0.432 263 L N -0.491 120.647 121.223 -0.141 0.000 2.017 263 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 263 L C 2.734 179.716 176.870 0.186 0.000 1.073 263 L CA 1.229 56.076 54.840 0.011 0.000 0.745 263 L CB -0.899 41.144 42.059 -0.026 0.000 0.894 263 L HN 0.420 nan 8.230 nan 0.000 0.432 264 A N -0.617 122.348 122.820 0.242 0.000 1.908 264 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 264 A C 2.482 180.191 177.584 0.209 0.000 1.181 264 A CA 2.284 54.463 52.037 0.236 0.000 0.627 264 A CB -0.635 18.379 19.000 0.023 0.000 0.818 264 A HN 0.416 nan 8.150 nan 0.000 0.445 265 S N -0.287 115.494 115.700 0.136 0.000 2.368 265 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 265 S C 1.923 176.606 174.600 0.138 0.000 1.029 265 S CA 1.531 59.824 58.200 0.155 0.000 0.988 265 S CB -0.233 63.097 63.200 0.216 0.000 0.838 265 S HN 0.637 nan 8.310 nan 0.000 0.462 266 K N 0.320 120.788 120.400 0.114 0.000 2.097 266 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 266 K C 1.841 178.517 176.600 0.126 0.000 1.049 266 K CA 1.299 57.646 56.287 0.099 0.000 0.933 266 K CB -0.284 32.263 32.500 0.078 0.000 0.717 266 K HN 0.339 nan 8.250 nan 0.000 0.442 267 F N 1.711 121.700 119.950 0.065 0.000 2.113 267 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 267 F C 2.240 178.073 175.800 0.055 0.000 1.103 267 F CA 1.614 59.658 58.000 0.074 0.000 1.248 267 F CB 0.213 39.290 39.000 0.128 0.000 0.999 267 F HN -0.069 nan 8.300 nan 0.000 0.475 268 E N -0.173 120.144 120.200 0.194 0.000 2.372 268 E HA 0.056 4.406 4.350 -0.000 0.000 0.201 268 E C 0.151 176.773 176.600 0.037 0.000 0.938 268 E CA 0.074 56.545 56.400 0.118 0.000 0.944 268 E CB 0.001 29.856 29.700 0.259 0.000 0.937 268 E HN 0.167 nan 8.360 nan 0.000 0.495 269 E N 0.497 120.729 120.200 0.054 0.000 2.331 269 E HA 0.111 4.461 4.350 -0.000 0.000 0.272 269 E C 1.180 177.756 176.600 -0.041 0.000 1.036 269 E CA -0.110 56.312 56.400 0.038 0.000 0.864 269 E CB 1.186 30.943 29.700 0.094 0.000 1.035 269 E HN 0.205 nan 8.360 nan 0.000 0.408 270 I N 1.172 121.684 120.570 -0.096 0.000 2.163 270 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 270 I C 0.354 176.221 176.117 -0.415 0.000 1.081 270 I CA 1.290 62.408 61.300 -0.304 0.000 1.353 270 I CB -0.022 37.733 38.000 -0.408 0.000 1.054 270 I HN 0.375 nan 8.210 nan 0.000 0.407 271 Y N 1.954 122.276 120.300 0.037 0.000 2.842 271 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 271 Y C -2.188 173.748 175.900 0.059 0.000 1.019 271 Y CA -3.406 54.720 58.100 0.043 0.000 1.258 271 Y CB -0.392 38.092 38.460 0.039 0.000 1.106 271 Y HN -0.004 nan 8.280 nan 0.000 0.545 272 P HA 0.131 nan 4.420 nan 0.000 0.269 272 P C -2.558 174.840 177.300 0.164 0.000 1.209 272 P CA -1.274 61.929 63.100 0.172 0.000 0.776 272 P CB 0.473 32.262 31.700 0.149 0.000 0.876 273 P HA 0.066 nan 4.420 nan 0.000 0.271 273 P C 0.232 177.599 177.300 0.112 0.000 1.218 273 P CA -0.068 63.001 63.100 -0.051 0.000 0.780 273 P CB 0.343 31.675 31.700 -0.613 0.000 0.901 274 E N 1.478 121.711 120.200 0.055 0.000 2.392 274 E HA 0.029 4.379 4.350 -0.000 0.000 0.256 274 E C 0.451 177.164 176.600 0.188 0.000 1.145 274 E CA -0.605 55.862 56.400 0.113 0.000 0.929 274 E CB 0.355 30.097 29.700 0.071 0.000 0.998 274 E HN 0.064 nan 8.360 nan 0.000 0.442 275 V N 1.595 121.622 119.914 0.188 0.000 2.392 275 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 275 V C 2.442 178.664 176.094 0.213 0.000 1.059 275 V CA 2.461 64.896 62.300 0.225 0.000 1.051 275 V CB -1.165 30.731 31.823 0.121 0.000 0.658 275 V HN 0.845 nan 8.190 nan 0.000 0.455 276 A N -0.204 122.698 122.820 0.136 0.000 1.940 276 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 276 A C 2.176 179.845 177.584 0.142 0.000 1.176 276 A CA 1.996 54.107 52.037 0.123 0.000 0.631 276 A CB -0.462 18.582 19.000 0.073 0.000 0.814 276 A HN 0.645 nan 8.150 nan 0.000 0.446 277 E N -1.259 118.979 120.200 0.063 0.000 2.106 277 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 277 E C 1.573 178.105 176.600 -0.114 0.000 0.984 277 E CA 1.196 57.574 56.400 -0.037 0.000 0.806 277 E CB -0.266 29.228 29.700 -0.343 0.000 0.750 277 E HN 0.721 nan 8.360 nan 0.000 0.458 278 F N 0.169 120.119 119.950 -0.000 0.000 2.186 278 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 278 F C 2.257 178.154 175.800 0.161 0.000 1.090 278 F CA 0.653 58.686 58.000 0.054 0.000 1.307 278 F CB -0.476 38.535 39.000 0.018 0.000 1.019 278 F HN -0.120 nan 8.300 nan 0.000 0.489 279 V N -0.761 119.344 119.914 0.319 0.000 2.295 279 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 279 V C 2.088 178.355 176.094 0.287 0.000 1.049 279 V CA 1.969 64.434 62.300 0.276 0.000 1.024 279 V CB -0.942 31.012 31.823 0.218 0.000 0.648 279 V HN 0.362 nan 8.190 nan 0.000 0.447 280 Y N 1.748 122.135 120.300 0.145 0.000 2.165 280 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 280 Y C 2.298 178.305 175.900 0.178 0.000 1.155 280 Y CA 1.973 60.153 58.100 0.134 0.000 1.164 280 Y CB -0.501 38.026 38.460 0.112 0.000 0.978 280 Y HN 0.427 nan 8.280 nan 0.000 0.513 281 I N -1.512 119.120 120.570 0.104 0.000 2.756 281 I HA -0.092 4.078 4.170 -0.000 0.000 0.262 281 I C 1.507 177.811 176.117 0.311 0.000 1.225 281 I CA 1.683 63.064 61.300 0.136 0.000 1.472 281 I CB -0.984 37.173 38.000 0.263 0.000 1.094 281 I HN 0.257 nan 8.210 nan 0.000 0.454 282 T N -1.704 113.012 114.554 0.270 0.000 3.366 282 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 282 T C 0.588 175.283 174.700 -0.010 0.000 1.028 282 T CA 0.017 62.206 62.100 0.149 0.000 0.938 282 T CB -1.063 67.965 68.868 0.265 0.000 1.046 282 T HN 0.468 nan 8.240 nan 0.000 0.587 283 D N 2.884 123.256 120.400 -0.046 0.000 2.903 283 D HA -0.212 4.428 4.640 -0.000 0.000 0.210 283 D C 0.042 176.316 176.300 -0.044 0.000 1.263 283 D CA 1.142 55.097 54.000 -0.075 0.000 0.661 283 D CB -1.592 39.152 40.800 -0.093 0.000 0.936 283 D HN 0.554 nan 8.370 nan 0.000 0.392 284 D N -0.357 120.051 120.400 0.014 0.000 3.018 284 D HA -0.244 4.396 4.640 -0.000 0.000 0.224 284 D C 1.232 177.484 176.300 -0.079 0.000 1.185 284 D CA 1.414 55.421 54.000 0.011 0.000 0.858 284 D CB -1.461 39.356 40.800 0.029 0.000 1.112 284 D HN 0.548 nan 8.370 nan 0.000 0.415 285 T N -1.157 113.283 114.554 -0.189 0.000 2.652 285 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 285 T C 0.958 175.356 174.700 -0.504 0.000 1.039 285 T CA 1.412 63.235 62.100 -0.462 0.000 1.153 285 T CB -0.056 68.352 68.868 -0.766 0.000 0.863 285 T HN 0.295 nan 8.240 nan 0.000 0.428 286 Y N 0.610 120.919 120.300 0.015 0.000 2.650 286 Y HA 0.531 5.081 4.550 -0.000 0.000 0.331 286 Y C 0.785 176.711 175.900 0.043 0.000 1.082 286 Y CA -1.620 56.494 58.100 0.024 0.000 1.171 286 Y CB 0.656 39.131 38.460 0.024 0.000 1.326 286 Y HN -0.034 nan 8.280 nan 0.000 0.513 287 T N -2.919 111.766 114.554 0.218 0.000 2.936 287 T HA 0.298 4.648 4.350 -0.000 0.000 0.282 287 T C 0.908 175.685 174.700 0.128 0.000 1.003 287 T CA -0.905 61.279 62.100 0.140 0.000 1.005 287 T CB 1.643 70.569 68.868 0.096 0.000 1.097 287 T HN 0.727 nan 8.240 nan 0.000 0.532 288 K N 0.374 120.836 120.400 0.104 0.000 2.063 288 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 288 K C 2.203 178.837 176.600 0.058 0.000 1.048 288 K CA 1.745 58.085 56.287 0.087 0.000 0.928 288 K CB -0.207 32.338 32.500 0.076 0.000 0.713 288 K HN 0.698 nan 8.250 nan 0.000 0.442 289 K N 0.673 121.102 120.400 0.049 0.000 2.147 289 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 289 K C 1.976 178.588 176.600 0.019 0.000 1.049 289 K CA 1.526 57.829 56.287 0.028 0.000 0.936 289 K CB 0.054 32.569 32.500 0.025 0.000 0.722 289 K HN 0.219 nan 8.250 nan 0.000 0.446 290 Q N -0.073 119.748 119.800 0.034 0.000 2.016 290 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 290 Q C 2.110 178.087 176.000 -0.039 0.000 0.978 290 Q CA 1.740 57.547 55.803 0.007 0.000 0.833 290 Q CB -0.049 28.715 28.738 0.042 0.000 0.895 290 Q HN 0.149 nan 8.270 nan 0.000 0.427 291 V N 1.011 120.913 119.914 -0.021 0.000 2.282 291 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 291 V C 2.183 178.248 176.094 -0.048 0.000 1.057 291 V CA 1.532 63.805 62.300 -0.044 0.000 1.032 291 V CB -0.510 31.328 31.823 0.024 0.000 0.645 291 V HN 0.311 nan 8.190 nan 0.000 0.447 292 L N -0.571 120.641 121.223 -0.018 0.000 2.093 292 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 292 L C 2.535 179.399 176.870 -0.011 0.000 1.085 292 L CA 1.728 56.559 54.840 -0.015 0.000 0.755 292 L CB -0.978 41.079 42.059 -0.004 0.000 0.904 292 L HN 0.256 nan 8.230 nan 0.000 0.435 293 R N -1.862 118.628 120.500 -0.016 0.000 2.073 293 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 293 R C 2.141 178.448 176.300 0.012 0.000 1.120 293 R CA 1.346 57.446 56.100 0.000 0.000 0.967 293 R CB -0.378 29.917 30.300 -0.008 0.000 0.862 293 R HN 0.209 nan 8.270 nan 0.000 0.436 294 M N 1.494 121.066 119.600 -0.048 0.000 2.080 294 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 294 M C 2.017 178.251 176.300 -0.110 0.000 1.068 294 M CA 1.763 57.001 55.300 -0.103 0.000 1.109 294 M CB -0.356 32.130 32.600 -0.190 0.000 1.342 294 M HN 0.095 nan 8.290 nan 0.000 0.405 295 E N -1.422 118.720 120.200 -0.096 0.000 2.108 295 E HA -0.362 3.988 4.350 -0.000 0.000 0.203 295 E C 2.031 178.588 176.600 -0.072 0.000 1.022 295 E CA 2.169 58.509 56.400 -0.099 0.000 0.823 295 E CB -0.396 29.260 29.700 -0.073 0.000 0.744 295 E HN 0.740 nan 8.360 nan 0.000 0.456 296 H N -0.248 118.758 119.070 -0.106 0.000 2.293 296 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 296 H C 2.027 177.297 175.328 -0.097 0.000 1.082 296 H CA 1.846 57.837 56.048 -0.095 0.000 1.308 296 H CB -0.304 29.431 29.762 -0.046 0.000 1.375 296 H HN 0.250 nan 8.280 nan 0.000 0.495 297 L N -0.254 120.986 121.223 0.028 0.000 2.046 297 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 297 L C 2.296 179.201 176.870 0.058 0.000 1.077 297 L CA 1.304 56.169 54.840 0.041 0.000 0.747 297 L CB -0.733 41.401 42.059 0.125 0.000 0.896 297 L HN 0.200 nan 8.230 nan 0.000 0.432 298 V N -0.245 119.670 119.914 0.002 0.000 2.287 298 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 298 V C 2.587 178.573 176.094 -0.180 0.000 1.053 298 V CA 2.249 64.540 62.300 -0.016 0.000 1.027 298 V CB -0.602 31.090 31.823 -0.218 0.000 0.646 298 V HN 0.460 nan 8.190 nan 0.000 0.447 299 L N -0.076 120.924 121.223 -0.371 0.000 2.012 299 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 299 L C 2.596 179.103 176.870 -0.606 0.000 1.073 299 L CA 2.372 56.801 54.840 -0.685 0.000 0.748 299 L CB -0.690 40.761 42.059 -1.012 0.000 0.891 299 L HN 0.389 nan 8.230 nan 0.000 0.431 300 K N 0.196 120.338 120.400 -0.430 0.000 2.032 300 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 300 K C 1.908 178.407 176.600 -0.168 0.000 1.048 300 K CA 1.870 58.004 56.287 -0.255 0.000 0.927 300 K CB -0.281 32.106 32.500 -0.188 0.000 0.712 300 K HN 0.049 nan 8.250 nan 0.000 0.441 301 V N 1.689 121.526 119.914 -0.129 0.000 2.343 301 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 301 V C 2.168 178.185 176.094 -0.128 0.000 1.051 301 V CA 1.703 63.923 62.300 -0.132 0.000 1.036 301 V CB -0.409 31.307 31.823 -0.179 0.000 0.654 301 V HN 0.354 nan 8.190 nan 0.000 0.451 302 L N 0.827 121.966 121.223 -0.140 0.000 2.599 302 L HA 0.050 4.390 4.340 -0.000 0.000 0.230 302 L C 1.425 178.222 176.870 -0.122 0.000 1.141 302 L CA 0.822 55.575 54.840 -0.144 0.000 0.877 302 L CB -1.257 40.670 42.059 -0.221 0.000 1.009 302 L HN 0.675 nan 8.230 nan 0.000 0.447 303 T N -3.770 110.715 114.554 -0.115 0.000 3.897 303 T HA -0.347 4.003 4.350 -0.000 0.000 0.353 303 T C 0.409 175.179 174.700 0.116 0.000 0.758 303 T CA 0.774 62.867 62.100 -0.010 0.000 1.883 303 T CB -2.595 66.281 68.868 0.014 0.000 1.849 303 T HN 0.371 nan 8.240 nan 0.000 0.791 304 F N -1.040 118.841 119.950 -0.116 0.000 2.884 304 F HA -0.142 4.385 4.527 -0.000 0.000 0.294 304 F C 0.575 176.306 175.800 -0.115 0.000 0.723 304 F CA 1.094 59.024 58.000 -0.116 0.000 1.294 304 F CB -1.563 37.393 39.000 -0.072 0.000 1.551 304 F HN 0.522 nan 8.300 nan 0.000 0.363 305 D N 2.063 122.458 120.400 -0.008 0.000 2.558 305 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 305 D C 1.391 177.619 176.300 -0.120 0.000 1.143 305 D CA -0.039 53.947 54.000 -0.023 0.000 1.010 305 D CB 0.117 40.908 40.800 -0.013 0.000 1.068 305 D HN 0.361 nan 8.370 nan 0.000 0.511 306 L N 0.201 121.323 121.223 -0.168 0.000 2.477 306 L HA 0.130 4.470 4.340 -0.000 0.000 0.220 306 L C 1.554 178.146 176.870 -0.462 0.000 1.106 306 L CA 0.167 54.786 54.840 -0.368 0.000 0.851 306 L CB 0.139 41.933 42.059 -0.442 0.000 0.994 306 L HN 0.122 nan 8.230 nan 0.000 0.462 307 A N 1.280 123.927 122.820 -0.289 0.000 3.074 307 A HA 0.538 4.858 4.320 -0.000 0.000 0.251 307 A C 0.751 178.295 177.584 -0.066 0.000 1.695 307 A CA -0.190 51.737 52.037 -0.184 0.000 1.343 307 A CB -0.735 18.350 19.000 0.141 0.000 1.078 307 A HN 0.209 nan 8.150 nan 0.000 0.644 308 A N 1.695 124.467 122.820 -0.080 0.000 2.363 308 A HA 0.637 4.957 4.320 -0.000 0.000 0.270 308 A C -2.552 175.014 177.584 -0.030 0.000 1.121 308 A CA -1.429 50.597 52.037 -0.020 0.000 0.800 308 A CB 0.011 19.032 19.000 0.036 0.000 1.052 308 A HN 0.410 nan 8.150 nan 0.000 0.493 309 P HA 0.364 nan 4.420 nan 0.000 0.275 309 P C -0.051 177.279 177.300 0.049 0.000 1.228 309 P CA 0.040 63.123 63.100 -0.027 0.000 0.786 309 P CB 1.157 32.870 31.700 0.021 0.000 0.927 310 T N -2.228 112.337 114.554 0.018 0.000 2.887 310 T HA 0.293 4.643 4.350 -0.000 0.000 0.292 310 T C 0.984 175.722 174.700 0.063 0.000 1.087 310 T CA -0.723 61.401 62.100 0.041 0.000 1.009 310 T CB 0.521 69.368 68.868 -0.035 0.000 1.203 310 T HN -0.043 nan 8.240 nan 0.000 0.518 311 V N 1.573 121.498 119.914 0.018 0.000 2.324 311 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 311 V C 2.819 178.784 176.094 -0.215 0.000 1.060 311 V CA 2.665 64.944 62.300 -0.035 0.000 1.042 311 V CB -1.344 30.470 31.823 -0.016 0.000 0.650 311 V HN 1.026 nan 8.190 nan 0.000 0.450 312 N N 0.014 118.421 118.700 -0.488 0.000 2.061 312 N HA -0.262 4.478 4.740 -0.000 0.000 0.193 312 N C 1.895 177.211 175.510 -0.322 0.000 1.030 312 N CA 2.081 54.863 53.050 -0.447 0.000 0.856 312 N CB -0.190 37.981 38.487 -0.525 0.000 1.023 312 N HN 0.589 nan 8.380 nan 0.000 0.424 313 Q N -1.424 118.205 119.800 -0.286 0.000 2.119 313 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 313 Q C 1.689 177.404 176.000 -0.474 0.000 0.972 313 Q CA 1.365 56.963 55.803 -0.341 0.000 0.847 313 Q CB -0.139 28.382 28.738 -0.361 0.000 0.903 313 Q HN 0.447 nan 8.270 nan 0.000 0.433 314 F N 0.304 120.025 119.950 -0.380 0.000 2.146 314 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 314 F C 2.000 177.178 175.800 -1.037 0.000 1.096 314 F CA 0.862 58.487 58.000 -0.625 0.000 1.275 314 F CB -0.247 38.420 39.000 -0.555 0.000 1.008 314 F HN 0.025 nan 8.300 nan 0.000 0.480 315 L N -0.812 120.006 121.223 -0.675 0.000 2.012 315 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 315 L C 2.502 178.581 176.870 -1.320 0.000 1.073 315 L CA 1.677 55.956 54.840 -0.935 0.000 0.748 315 L CB -0.849 40.780 42.059 -0.716 0.000 0.891 315 L HN 0.142 nan 8.230 nan 0.000 0.431 316 T N -1.118 112.922 114.554 -0.857 0.000 2.788 316 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 316 T C 1.864 176.356 174.700 -0.347 0.000 1.044 316 T CA 1.296 63.073 62.100 -0.538 0.000 1.139 316 T CB -0.006 68.704 68.868 -0.263 0.000 0.867 316 T HN 0.378 nan 8.240 nan 0.000 0.454 317 Q N -0.684 118.905 119.800 -0.352 0.000 2.079 317 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 317 Q C 2.087 178.085 176.000 -0.004 0.000 0.974 317 Q CA 1.183 56.881 55.803 -0.175 0.000 0.840 317 Q CB -0.146 28.520 28.738 -0.121 0.000 0.898 317 Q HN 0.570 nan 8.270 nan 0.000 0.430 318 Y N -0.516 119.615 120.300 -0.281 0.000 2.224 318 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 318 Y C 2.036 177.707 175.900 -0.382 0.000 1.146 318 Y CA 0.247 58.114 58.100 -0.388 0.000 1.182 318 Y CB -0.790 37.362 38.460 -0.514 0.000 0.983 318 Y HN 0.098 nan 8.280 nan 0.000 0.524 319 F N -0.081 119.670 119.950 -0.333 0.000 2.184 319 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 319 F C 2.174 177.972 175.800 -0.004 0.000 1.076 319 F CA 0.608 58.481 58.000 -0.212 0.000 1.295 319 F CB -1.529 37.405 39.000 -0.109 0.000 1.026 319 F HN 0.068 nan 8.300 nan 0.000 0.494 320 L N -1.051 120.305 121.223 0.222 0.000 2.450 320 L HA -0.195 4.145 4.340 -0.000 0.000 0.224 320 L C 1.774 178.700 176.870 0.093 0.000 1.149 320 L CA 0.959 55.884 54.840 0.142 0.000 0.816 320 L CB -0.674 41.428 42.059 0.071 0.000 0.932 320 L HN 0.297 nan 8.230 nan 0.000 0.449 321 H N -0.681 118.438 119.070 0.083 0.000 2.529 321 H HA 0.155 4.711 4.556 -0.000 0.000 0.277 321 H C 0.250 175.665 175.328 0.145 0.000 1.004 321 H CA -0.251 55.845 56.048 0.080 0.000 1.167 321 H CB 0.407 30.181 29.762 0.020 0.000 1.445 321 H HN 0.452 nan 8.280 nan 0.000 0.554 322 Q N 1.299 121.274 119.800 0.291 0.000 2.313 322 Q HA 0.013 4.353 4.340 -0.000 0.000 0.266 322 Q C 1.106 177.175 176.000 0.116 0.000 0.989 322 Q CA -0.113 55.834 55.803 0.239 0.000 0.890 322 Q CB 1.558 30.435 28.738 0.233 0.000 1.200 322 Q HN 0.348 nan 8.270 nan 0.000 0.396 323 Q N 2.050 121.900 119.800 0.083 0.000 1.942 323 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 323 Q C -1.125 174.894 176.000 0.031 0.000 0.987 323 Q CA 1.139 56.968 55.803 0.043 0.000 0.844 323 Q CB -0.860 27.896 28.738 0.030 0.000 0.911 323 Q HN 0.599 nan 8.270 nan 0.000 0.423 324 P HA 0.291 nan 4.420 nan 0.000 0.293 324 P C -1.535 175.780 177.300 0.024 0.000 1.300 324 P CA -0.013 63.098 63.100 0.017 0.000 0.792 324 P CB 1.189 32.893 31.700 0.007 0.000 0.925 325 A N 3.681 126.512 122.820 0.019 0.000 2.520 325 A HA 0.193 4.513 4.320 -0.000 0.000 0.245 325 A C 0.378 177.947 177.584 -0.025 0.000 1.072 325 A CA -0.043 51.999 52.037 0.009 0.000 0.761 325 A CB -0.435 18.568 19.000 0.005 0.000 1.004 325 A HN 0.644 nan 8.150 nan 0.000 0.499 326 N N 1.836 120.506 118.700 -0.049 0.000 2.448 326 N HA 0.139 4.879 4.740 -0.000 0.000 0.279 326 N C 0.773 176.187 175.510 -0.159 0.000 1.025 326 N CA -0.104 52.896 53.050 -0.083 0.000 0.898 326 N CB 1.468 39.924 38.487 -0.051 0.000 1.303 326 N HN 0.713 nan 8.380 nan 0.000 0.495 327 C N 3.447 122.617 119.300 -0.216 0.000 2.432 327 C HA 0.119 4.579 4.460 -0.000 0.000 0.280 327 C C 2.111 176.845 174.990 -0.427 0.000 1.353 327 C CA 0.475 59.276 59.018 -0.362 0.000 1.766 327 C CB -0.604 26.840 27.740 -0.493 0.000 1.924 327 C HN 0.696 nan 8.230 nan 0.000 0.509 328 K N 1.019 121.238 120.400 -0.302 0.000 2.103 328 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 328 K C 2.128 178.697 176.600 -0.051 0.000 1.052 328 K CA 1.427 57.626 56.287 -0.147 0.000 0.945 328 K CB -0.130 32.323 32.500 -0.078 0.000 0.722 328 K HN 0.472 nan 8.250 nan 0.000 0.443 329 V N 1.639 121.516 119.914 -0.061 0.000 2.295 329 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 329 V C 1.926 178.019 176.094 -0.003 0.000 1.049 329 V CA 1.855 64.159 62.300 0.007 0.000 1.024 329 V CB -0.410 31.434 31.823 0.034 0.000 0.648 329 V HN 0.357 nan 8.190 nan 0.000 0.447 330 E N 0.189 120.235 120.200 -0.258 0.000 2.038 330 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 330 E C 2.444 179.053 176.600 0.015 0.000 1.000 330 E CA 1.763 57.806 56.400 -0.596 0.000 0.803 330 E CB -0.305 28.888 29.700 -0.844 0.000 0.750 330 E HN 0.490 nan 8.360 nan 0.000 0.448 331 S N 0.922 116.684 115.700 0.104 0.000 2.368 331 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 331 S C 1.921 176.712 174.600 0.318 0.000 1.030 331 S CA 0.729 59.133 58.200 0.339 0.000 0.999 331 S CB -0.203 63.252 63.200 0.426 0.000 0.844 331 S HN 0.124 nan 8.310 nan 0.000 0.459 332 L N 1.733 123.077 121.223 0.201 0.000 2.093 332 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 332 L C 2.310 179.279 176.870 0.166 0.000 1.085 332 L CA 1.653 56.595 54.840 0.171 0.000 0.755 332 L CB -0.983 41.149 42.059 0.122 0.000 0.904 332 L HN 0.241 nan 8.230 nan 0.000 0.435 333 A N -0.723 122.245 122.820 0.246 0.000 1.883 333 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 333 A C 2.279 179.984 177.584 0.202 0.000 1.186 333 A CA 2.315 54.535 52.037 0.306 0.000 0.624 333 A CB -0.581 18.797 19.000 0.630 0.000 0.822 333 A HN 0.493 nan 8.150 nan 0.000 0.444 334 M N -1.980 117.783 119.600 0.271 0.000 2.108 334 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 334 M C 2.011 178.268 176.300 -0.072 0.000 1.066 334 M CA 1.890 57.303 55.300 0.189 0.000 1.107 334 M CB -0.503 32.321 32.600 0.374 0.000 1.356 334 M HN 0.563 nan 8.290 nan 0.000 0.406 335 F N 1.217 120.842 119.950 -0.540 0.000 2.043 335 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 335 F C 1.804 177.287 175.800 -0.529 0.000 1.121 335 F CA 1.864 59.241 58.000 -1.038 0.000 1.199 335 F CB -0.633 37.819 39.000 -0.912 0.000 0.968 335 F HN -0.009 nan 8.300 nan 0.000 0.478 336 L N 0.030 120.909 121.223 -0.573 0.000 2.079 336 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 336 L C 2.832 179.446 176.870 -0.427 0.000 1.081 336 L CA 1.252 55.729 54.840 -0.604 0.000 0.752 336 L CB -1.732 40.090 42.059 -0.396 0.000 0.896 336 L HN 0.396 nan 8.230 nan 0.000 0.433 337 G N -0.393 108.264 108.800 -0.239 0.000 2.446 337 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 337 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 337 G C 1.497 176.326 174.900 -0.118 0.000 1.168 337 G CA 0.829 45.861 45.100 -0.114 0.000 0.771 337 G HN 0.393 nan 8.290 nan 0.000 0.551 338 E N -0.251 119.841 120.200 -0.180 0.000 2.072 338 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 338 E C 2.594 178.997 176.600 -0.328 0.000 0.985 338 E CA 0.260 56.527 56.400 -0.222 0.000 0.801 338 E CB -0.180 29.422 29.700 -0.163 0.000 0.750 338 E HN 0.393 nan 8.360 nan 0.000 0.452 339 L N 0.737 121.667 121.223 -0.487 0.000 2.129 339 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 339 L C 2.536 179.158 176.870 -0.414 0.000 1.087 339 L CA 1.526 56.069 54.840 -0.495 0.000 0.757 339 L CB -0.505 41.156 42.059 -0.663 0.000 0.896 339 L HN 0.265 nan 8.230 nan 0.000 0.434 340 S N -0.791 114.615 115.700 -0.490 0.000 2.561 340 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 340 S C 1.769 176.213 174.600 -0.259 0.000 0.977 340 S CA 0.264 58.073 58.200 -0.651 0.000 0.926 340 S CB -0.281 62.397 63.200 -0.870 0.000 0.769 340 S HN 0.401 nan 8.310 nan 0.000 0.533 341 L N 0.587 121.687 121.223 -0.205 0.000 2.217 341 L HA 0.073 4.413 4.340 -0.000 0.000 0.211 341 L C 2.315 179.159 176.870 -0.045 0.000 1.107 341 L CA 0.665 55.432 54.840 -0.122 0.000 0.783 341 L CB -0.443 41.487 42.059 -0.215 0.000 0.919 341 L HN 0.335 nan 8.230 nan 0.000 0.442 342 I N -0.540 119.991 120.570 -0.065 0.000 2.439 342 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 342 I C 0.254 176.421 176.117 0.084 0.000 1.139 342 I CA 1.145 62.440 61.300 -0.009 0.000 1.438 342 I CB -0.416 37.522 38.000 -0.103 0.000 1.085 342 I HN 0.199 nan 8.210 nan 0.000 0.427 343 D N 1.488 121.975 120.400 0.145 0.000 2.472 343 D HA 0.345 4.985 4.640 -0.000 0.000 0.234 343 D C 1.062 177.478 176.300 0.194 0.000 1.088 343 D CA -0.001 54.123 54.000 0.208 0.000 0.882 343 D CB 1.953 42.924 40.800 0.286 0.000 1.037 343 D HN 0.012 nan 8.370 nan 0.000 0.520 344 A N 2.360 125.237 122.820 0.095 0.000 1.972 344 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 344 A C 1.866 179.435 177.584 -0.025 0.000 1.169 344 A CA 1.092 53.155 52.037 0.043 0.000 0.635 344 A CB -0.056 18.927 19.000 -0.029 0.000 0.810 344 A HN 0.474 nan 8.150 nan 0.000 0.446 345 D N 0.394 120.764 120.400 -0.049 0.000 2.182 345 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 345 D C -0.245 175.957 176.300 -0.163 0.000 0.999 345 D CA 2.303 56.242 54.000 -0.103 0.000 0.850 345 D CB -0.998 39.752 40.800 -0.083 0.000 0.994 345 D HN 0.341 nan 8.370 nan 0.000 0.450 346 P HA -0.100 nan 4.420 nan 0.000 0.213 346 P C 1.522 178.641 177.300 -0.302 0.000 1.169 346 P CA 1.260 64.135 63.100 -0.377 0.000 0.885 346 P CB -0.583 30.721 31.700 -0.660 0.000 0.779 347 Y N -0.731 119.625 120.300 0.093 0.000 2.497 347 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 347 Y C 2.310 178.264 175.900 0.090 0.000 1.137 347 Y CA 0.234 58.435 58.100 0.168 0.000 1.285 347 Y CB -1.340 37.185 38.460 0.110 0.000 0.991 347 Y HN -0.154 nan 8.280 nan 0.000 0.556 348 L N 0.742 122.026 121.223 0.102 0.000 2.362 348 L HA -0.159 4.181 4.340 -0.000 0.000 0.219 348 L C 2.220 179.070 176.870 -0.034 0.000 1.134 348 L CA 1.557 56.432 54.840 0.058 0.000 0.807 348 L CB -0.777 41.304 42.059 0.036 0.000 0.927 348 L HN 0.302 nan 8.230 nan 0.000 0.447 349 K N -2.001 118.285 120.400 -0.191 0.000 2.418 349 K HA -0.076 4.244 4.320 -0.000 0.000 0.195 349 K C -0.354 175.982 176.600 -0.439 0.000 1.035 349 K CA 0.407 56.475 56.287 -0.365 0.000 1.003 349 K CB -0.033 32.148 32.500 -0.532 0.000 0.793 349 K HN 0.085 nan 8.250 nan 0.000 0.494 350 Y N 1.103 121.403 120.300 0.000 0.000 2.387 350 Y HA 0.362 4.912 4.550 -0.000 0.000 0.336 350 Y C 0.101 175.991 175.900 -0.017 0.000 1.067 350 Y CA -1.368 56.721 58.100 -0.018 0.000 1.114 350 Y CB 1.139 39.599 38.460 -0.001 0.000 1.208 350 Y HN -0.191 nan 8.280 nan 0.000 0.458 351 L N 4.544 125.829 121.223 0.104 0.000 2.452 351 L HA 0.165 4.505 4.340 -0.000 0.000 0.267 351 L C -1.406 175.452 176.870 -0.019 0.000 1.188 351 L CA -1.510 53.344 54.840 0.023 0.000 0.821 351 L CB 0.586 42.633 42.059 -0.021 0.000 1.102 351 L HN 0.471 nan 8.230 nan 0.000 0.470 352 P HA -0.197 nan 4.420 nan 0.000 0.216 352 P C 1.507 178.649 177.300 -0.263 0.000 1.150 352 P CA 1.479 64.559 63.100 -0.033 0.000 0.843 352 P CB 0.140 31.926 31.700 0.144 0.000 0.787 353 S N -1.708 113.585 115.700 -0.677 0.000 2.406 353 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 353 S C 1.910 176.427 174.600 -0.139 0.000 1.020 353 S CA 1.181 58.867 58.200 -0.857 0.000 0.965 353 S CB -1.530 61.075 63.200 -0.992 0.000 0.798 353 S HN -0.025 nan 8.310 nan 0.000 0.488 354 V N 1.860 121.640 119.914 -0.224 0.000 2.407 354 V HA 0.040 4.160 4.120 -0.000 0.000 0.245 354 V C 2.413 178.357 176.094 -0.250 0.000 1.041 354 V CA 1.310 63.391 62.300 -0.365 0.000 1.040 354 V CB -0.694 30.905 31.823 -0.373 0.000 0.671 354 V HN 0.456 nan 8.190 nan 0.000 0.455 355 I N 0.785 121.267 120.570 -0.146 0.000 2.226 355 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 355 I C 2.678 178.759 176.117 -0.060 0.000 1.100 355 I CA 1.450 62.675 61.300 -0.125 0.000 1.374 355 I CB -0.544 37.415 38.000 -0.067 0.000 1.057 355 I HN 0.281 nan 8.210 nan 0.000 0.413 356 A N 0.990 123.815 122.820 0.008 0.000 1.902 356 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 356 A C 2.453 180.265 177.584 0.381 0.000 1.181 356 A CA 1.887 54.001 52.037 0.128 0.000 0.623 356 A CB -1.453 17.555 19.000 0.012 0.000 0.818 356 A HN 0.449 nan 8.150 nan 0.000 0.443 357 G N -0.402 108.607 108.800 0.349 0.000 2.459 357 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 357 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 357 G C 1.780 176.606 174.900 -0.124 0.000 1.183 357 G CA 1.675 46.773 45.100 -0.003 0.000 0.776 357 G HN 0.840 nan 8.290 nan 0.000 0.552 358 A N 1.006 123.724 122.820 -0.169 0.000 1.902 358 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 358 A C 2.799 180.409 177.584 0.044 0.000 1.181 358 A CA 2.294 54.253 52.037 -0.130 0.000 0.623 358 A CB -0.724 18.152 19.000 -0.206 0.000 0.818 358 A HN 0.820 nan 8.150 nan 0.000 0.443 359 A N -1.391 121.475 122.820 0.078 0.000 1.930 359 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 359 A C 1.997 179.762 177.584 0.302 0.000 1.175 359 A CA 1.504 53.608 52.037 0.112 0.000 0.627 359 A CB -0.629 18.405 19.000 0.056 0.000 0.815 359 A HN 0.571 nan 8.150 nan 0.000 0.443 360 F N 0.452 120.569 119.950 0.278 0.000 2.113 360 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 360 F C 2.175 178.195 175.800 0.365 0.000 1.103 360 F CA 1.884 60.132 58.000 0.413 0.000 1.248 360 F CB -0.969 38.409 39.000 0.629 0.000 0.999 360 F HN 0.529 nan 8.300 nan 0.000 0.475 361 H N -0.434 118.773 119.070 0.228 0.000 2.353 361 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 361 H C 2.102 177.467 175.328 0.061 0.000 1.090 361 H CA 2.241 58.336 56.048 0.078 0.000 1.327 361 H CB -0.548 29.251 29.762 0.061 0.000 1.383 361 H HN 0.263 nan 8.280 nan 0.000 0.508 362 L N 0.408 121.658 121.223 0.044 0.000 2.083 362 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 362 L C 2.454 179.354 176.870 0.048 0.000 1.083 362 L CA 1.913 56.778 54.840 0.041 0.000 0.752 362 L CB -1.346 40.777 42.059 0.107 0.000 0.899 362 L HN 0.452 nan 8.230 nan 0.000 0.433 363 A N -1.096 121.757 122.820 0.055 0.000 1.898 363 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 363 A C 2.162 179.750 177.584 0.007 0.000 1.181 363 A CA 1.574 53.655 52.037 0.074 0.000 0.620 363 A CB -0.850 18.255 19.000 0.174 0.000 0.819 363 A HN 0.380 nan 8.150 nan 0.000 0.442 364 L N -1.508 119.650 121.223 -0.108 0.000 1.989 364 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 364 L C 2.319 179.121 176.870 -0.113 0.000 1.071 364 L CA 2.242 56.972 54.840 -0.184 0.000 0.749 364 L CB -1.441 40.395 42.059 -0.372 0.000 0.890 364 L HN 0.570 nan 8.230 nan 0.000 0.431 365 Y N 0.284 120.406 120.300 -0.297 0.000 2.097 365 Y HA -0.301 4.248 4.550 -0.000 0.000 0.282 365 Y C 2.594 178.438 175.900 -0.094 0.000 1.152 365 Y CA 2.458 60.414 58.100 -0.240 0.000 1.136 365 Y CB -0.783 37.447 38.460 -0.384 0.000 0.975 365 Y HN 0.236 nan 8.280 nan 0.000 0.498 366 T N -0.436 114.102 114.554 -0.028 0.000 2.653 366 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 366 T C 2.016 176.668 174.700 -0.080 0.000 1.035 366 T CA 2.123 64.214 62.100 -0.015 0.000 1.154 366 T CB -0.873 68.108 68.868 0.190 0.000 0.862 366 T HN 0.224 nan 8.240 nan 0.000 0.441 367 V N 1.334 121.217 119.914 -0.052 0.000 2.379 367 V HA -0.046 4.074 4.120 -0.000 0.000 0.243 367 V C 2.687 178.731 176.094 -0.083 0.000 1.035 367 V CA 1.944 64.215 62.300 -0.047 0.000 1.035 367 V CB -0.556 31.255 31.823 -0.020 0.000 0.673 367 V HN 0.745 nan 8.190 nan 0.000 0.457 368 T N -4.002 110.489 114.554 -0.106 0.000 3.003 368 T HA 0.357 4.707 4.350 -0.000 0.000 0.261 368 T C 1.550 176.174 174.700 -0.126 0.000 1.003 368 T CA 0.911 62.954 62.100 -0.094 0.000 0.917 368 T CB 0.926 69.757 68.868 -0.063 0.000 1.084 368 T HN 0.844 nan 8.240 nan 0.000 0.522 369 G N 1.516 110.177 108.800 -0.232 0.000 2.189 369 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 369 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 369 G C 0.056 174.938 174.900 -0.030 0.000 0.975 369 G CA 0.583 45.512 45.100 -0.285 0.000 0.644 369 G HN 0.701 nan 8.290 nan 0.000 0.537 370 Q N -0.062 119.732 119.800 -0.010 0.000 2.500 370 Q HA 0.618 4.958 4.340 -0.000 0.000 0.215 370 Q C 0.157 176.220 176.000 0.105 0.000 1.062 370 Q CA 0.397 56.227 55.803 0.045 0.000 0.996 370 Q CB 0.857 29.589 28.738 -0.011 0.000 1.239 370 Q HN 0.214 nan 8.270 nan 0.000 0.578 371 S N -0.457 115.321 115.700 0.129 0.000 2.568 371 S HA 0.216 4.686 4.470 -0.000 0.000 0.293 371 S C -1.485 173.287 174.600 0.286 0.000 1.089 371 S CA -0.737 57.634 58.200 0.285 0.000 0.945 371 S CB 0.704 64.068 63.200 0.274 0.000 1.077 371 S HN 0.617 nan 8.310 nan 0.000 0.485 372 W N 6.088 127.565 121.300 0.294 0.000 2.525 372 W HA -0.059 4.601 4.660 -0.000 0.000 0.347 372 W C -2.555 173.988 176.519 0.040 0.000 0.931 372 W CA -0.386 57.011 57.345 0.087 0.000 0.997 372 W CB 0.140 29.599 29.460 -0.003 0.000 1.054 372 W HN 0.359 nan 8.180 nan 0.000 0.570 373 P HA -0.052 nan 4.420 nan 0.000 0.276 373 P C 0.443 177.559 177.300 -0.307 0.000 1.230 373 P CA 0.287 63.252 63.100 -0.226 0.000 0.776 373 P CB 1.133 32.746 31.700 -0.145 0.000 0.888 374 E N 3.325 123.450 120.200 -0.125 0.000 2.147 374 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 374 E C 1.587 178.124 176.600 -0.105 0.000 1.005 374 E CA 2.595 58.947 56.400 -0.080 0.000 0.810 374 E CB -0.931 28.756 29.700 -0.021 0.000 0.736 374 E HN 0.399 nan 8.360 nan 0.000 0.460 375 S N -0.298 115.351 115.700 -0.085 0.000 2.423 375 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 375 S C 2.011 176.515 174.600 -0.160 0.000 1.014 375 S CA 1.079 59.270 58.200 -0.016 0.000 0.965 375 S CB -0.445 62.840 63.200 0.143 0.000 0.785 375 S HN 0.387 nan 8.310 nan 0.000 0.495 376 L N 0.256 121.203 121.223 -0.460 0.000 2.341 376 L HA 0.207 4.547 4.340 -0.000 0.000 0.214 376 L C 2.312 178.954 176.870 -0.379 0.000 1.115 376 L CA 0.495 54.882 54.840 -0.755 0.000 0.820 376 L CB -0.381 40.792 42.059 -1.478 0.000 0.944 376 L HN 0.308 nan 8.230 nan 0.000 0.452 377 I N -0.370 120.071 120.570 -0.214 0.000 2.226 377 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 377 I C 2.597 178.710 176.117 -0.008 0.000 1.100 377 I CA 1.355 62.685 61.300 0.050 0.000 1.374 377 I CB -0.261 37.790 38.000 0.086 0.000 1.057 377 I HN 0.177 nan 8.210 nan 0.000 0.413 378 R N 0.445 120.917 120.500 -0.047 0.000 2.115 378 R HA -0.136 4.204 4.340 -0.000 0.000 0.226 378 R C 2.291 178.564 176.300 -0.046 0.000 1.100 378 R CA 0.932 57.016 56.100 -0.026 0.000 0.980 378 R CB -0.216 30.078 30.300 -0.010 0.000 0.875 378 R HN 0.331 nan 8.270 nan 0.000 0.445 379 K N 0.449 120.783 120.400 -0.110 0.000 2.007 379 K HA -0.101 4.218 4.320 -0.000 0.000 0.206 379 K C 1.966 178.467 176.600 -0.165 0.000 1.047 379 K CA 1.885 58.070 56.287 -0.170 0.000 0.937 379 K CB 0.096 32.409 32.500 -0.310 0.000 0.718 379 K HN 0.226 nan 8.250 nan 0.000 0.438 380 T N -4.176 110.288 114.554 -0.151 0.000 3.040 380 T HA 0.202 4.552 4.350 -0.000 0.000 0.252 380 T C 1.372 175.896 174.700 -0.294 0.000 1.064 380 T CA 0.750 62.754 62.100 -0.161 0.000 1.110 380 T CB 0.514 69.281 68.868 -0.168 0.000 0.921 380 T HN 0.404 nan 8.240 nan 0.000 0.480 381 G N 0.659 109.389 108.800 -0.117 0.000 2.176 381 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 381 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 381 G C -0.241 174.696 174.900 0.061 0.000 0.979 381 G CA 0.158 45.230 45.100 -0.048 0.000 0.641 381 G HN 0.592 nan 8.290 nan 0.000 0.530 382 Y N 1.894 122.277 120.300 0.139 0.000 2.299 382 Y HA 0.598 5.148 4.550 -0.000 0.000 0.326 382 Y C 1.192 177.174 175.900 0.137 0.000 1.164 382 Y CA -0.646 57.492 58.100 0.062 0.000 1.234 382 Y CB 1.221 39.647 38.460 -0.056 0.000 1.219 382 Y HN 0.325 nan 8.280 nan 0.000 0.497 383 T N -0.714 113.931 114.554 0.152 0.000 2.942 383 T HA 0.313 4.663 4.350 -0.000 0.000 0.289 383 T C 0.800 175.403 174.700 -0.162 0.000 1.044 383 T CA -0.876 61.275 62.100 0.086 0.000 1.023 383 T CB 1.307 70.213 68.868 0.063 0.000 1.123 383 T HN 0.332 nan 8.240 nan 0.000 0.512 384 L N 0.631 121.755 121.223 -0.165 0.000 2.089 384 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 384 L C 2.592 179.317 176.870 -0.242 0.000 1.079 384 L CA 1.912 56.571 54.840 -0.303 0.000 0.758 384 L CB -1.380 40.533 42.059 -0.244 0.000 0.891 384 L HN 0.986 nan 8.230 nan 0.000 0.433 385 E N -0.993 119.122 120.200 -0.142 0.000 2.072 385 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 385 E C 2.312 178.840 176.600 -0.121 0.000 0.985 385 E CA 1.402 57.737 56.400 -0.109 0.000 0.801 385 E CB -0.058 29.607 29.700 -0.058 0.000 0.750 385 E HN 0.571 nan 8.360 nan 0.000 0.452 386 S N -0.343 115.284 115.700 -0.122 0.000 2.428 386 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 386 S C 1.917 176.367 174.600 -0.249 0.000 1.014 386 S CA 0.672 58.792 58.200 -0.133 0.000 0.957 386 S CB -0.275 62.892 63.200 -0.054 0.000 0.784 386 S HN 0.313 nan 8.310 nan 0.000 0.499 387 L N 0.839 121.855 121.223 -0.346 0.000 2.341 387 L HA 0.168 4.508 4.340 -0.000 0.000 0.214 387 L C 2.596 179.268 176.870 -0.330 0.000 1.115 387 L CA 0.814 55.393 54.840 -0.436 0.000 0.820 387 L CB -0.473 41.227 42.059 -0.598 0.000 0.944 387 L HN 0.326 nan 8.230 nan 0.000 0.452 388 K N 1.172 121.417 120.400 -0.258 0.000 2.071 388 K HA -0.233 4.087 4.320 -0.000 0.000 0.217 388 K C -0.617 175.897 176.600 -0.142 0.000 1.054 388 K CA 2.222 58.395 56.287 -0.190 0.000 0.937 388 K CB -0.978 31.436 32.500 -0.143 0.000 0.719 388 K HN 0.127 nan 8.250 nan 0.000 0.454 389 P HA -0.186 nan 4.420 nan 0.000 0.214 389 P C 1.545 178.779 177.300 -0.110 0.000 1.163 389 P CA 1.384 64.466 63.100 -0.028 0.000 0.889 389 P CB -0.171 31.578 31.700 0.082 0.000 0.790 390 C N -1.172 117.884 119.300 -0.406 0.000 2.429 390 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 390 C C 2.536 177.336 174.990 -0.317 0.000 1.262 390 C CA 0.495 59.024 59.018 -0.815 0.000 1.733 390 C CB -1.995 25.070 27.740 -1.126 0.000 2.010 390 C HN 0.091 nan 8.230 nan 0.000 0.483 391 L N 0.828 121.906 121.223 -0.242 0.000 2.083 391 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 391 L C 2.371 179.234 176.870 -0.011 0.000 1.083 391 L CA 2.046 56.816 54.840 -0.117 0.000 0.752 391 L CB -0.693 41.267 42.059 -0.165 0.000 0.899 391 L HN 0.269 nan 8.230 nan 0.000 0.433 392 M N -1.046 118.539 119.600 -0.024 0.000 2.086 392 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 392 M C 1.924 178.277 176.300 0.089 0.000 1.067 392 M CA 1.515 56.842 55.300 0.046 0.000 1.116 392 M CB -1.339 31.272 32.600 0.018 0.000 1.348 392 M HN 0.245 nan 8.290 nan 0.000 0.407 393 D N 0.233 120.667 120.400 0.057 0.000 2.097 393 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 393 D C 2.120 178.555 176.300 0.225 0.000 0.984 393 D CA 0.910 54.964 54.000 0.090 0.000 0.826 393 D CB -0.343 40.453 40.800 -0.008 0.000 0.973 393 D HN 0.174 nan 8.370 nan 0.000 0.460 394 L N 0.552 121.914 121.223 0.232 0.000 2.083 394 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 394 L C 2.264 179.256 176.870 0.203 0.000 1.083 394 L CA 1.624 56.571 54.840 0.179 0.000 0.752 394 L CB -0.611 41.461 42.059 0.022 0.000 0.899 394 L HN 0.072 nan 8.230 nan 0.000 0.433 395 H N -0.985 118.152 119.070 0.111 0.000 2.319 395 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 395 H C 2.165 177.586 175.328 0.155 0.000 1.097 395 H CA 2.068 58.209 56.048 0.154 0.000 1.285 395 H CB 0.071 29.894 29.762 0.102 0.000 1.368 395 H HN 0.321 nan 8.280 nan 0.000 0.495 396 Q N -0.446 119.374 119.800 0.033 0.000 2.084 396 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 396 Q C 2.462 178.482 176.000 0.034 0.000 0.978 396 Q CA 1.828 57.609 55.803 -0.037 0.000 0.844 396 Q CB -0.766 27.984 28.738 0.020 0.000 0.898 396 Q HN 0.512 nan 8.270 nan 0.000 0.426 397 T N 0.905 115.532 114.554 0.121 0.000 2.720 397 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 397 T C 1.524 176.302 174.700 0.130 0.000 1.037 397 T CA 1.211 63.391 62.100 0.134 0.000 1.144 397 T CB -0.367 68.604 68.868 0.171 0.000 0.864 397 T HN 0.247 nan 8.240 nan 0.000 0.444 398 Y N 1.755 122.039 120.300 -0.026 0.000 2.145 398 Y HA -0.046 4.504 4.550 -0.000 0.000 0.286 398 Y C 2.075 177.982 175.900 0.012 0.000 1.145 398 Y CA 0.735 58.834 58.100 -0.001 0.000 1.148 398 Y CB -0.915 37.578 38.460 0.055 0.000 0.981 398 Y HN 0.173 nan 8.280 nan 0.000 0.507 399 L N -0.244 120.954 121.223 -0.042 0.000 2.046 399 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 399 L C 2.055 178.900 176.870 -0.042 0.000 1.077 399 L CA 1.764 56.516 54.840 -0.147 0.000 0.747 399 L CB -0.413 41.516 42.059 -0.217 0.000 0.896 399 L HN 0.051 nan 8.230 nan 0.000 0.432 400 K N -0.568 119.843 120.400 0.018 0.000 2.417 400 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 400 K C 1.881 178.546 176.600 0.108 0.000 1.023 400 K CA 0.318 56.638 56.287 0.055 0.000 1.122 400 K CB 0.284 32.823 32.500 0.064 0.000 0.850 400 K HN 0.197 nan 8.250 nan 0.000 0.521 401 A N 2.286 125.181 122.820 0.125 0.000 1.883 401 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 401 A C -0.652 177.031 177.584 0.165 0.000 1.186 401 A CA 1.177 53.307 52.037 0.156 0.000 0.624 401 A CB -1.251 17.885 19.000 0.226 0.000 0.822 401 A HN 0.131 nan 8.150 nan 0.000 0.444 402 P HA -0.101 nan 4.420 nan 0.000 0.223 402 P C 0.951 178.312 177.300 0.102 0.000 1.144 402 P CA 1.158 64.326 63.100 0.113 0.000 0.783 402 P CB 0.053 31.800 31.700 0.078 0.000 0.771 403 Q N -2.844 117.019 119.800 0.104 0.000 2.384 403 Q HA 0.044 4.384 4.340 -0.000 0.000 0.207 403 Q C 0.697 176.754 176.000 0.094 0.000 0.904 403 Q CA 0.118 55.969 55.803 0.079 0.000 0.933 403 Q CB -0.613 28.155 28.738 0.051 0.000 1.077 403 Q HN 0.400 nan 8.270 nan 0.000 0.522 404 H N -0.427 118.670 119.070 0.045 0.000 2.897 404 H HA 0.091 4.647 4.556 -0.000 0.000 0.347 404 H C 0.863 176.217 175.328 0.043 0.000 1.068 404 H CA 0.654 56.728 56.048 0.044 0.000 1.426 404 H CB 1.258 31.049 29.762 0.050 0.000 1.410 404 H HN 0.231 nan 8.280 nan 0.000 0.597 405 A N 4.513 127.249 122.820 -0.139 0.000 2.024 405 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 405 A C 0.920 178.596 177.584 0.153 0.000 1.164 405 A CA 1.156 53.190 52.037 -0.005 0.000 0.643 405 A CB 0.003 18.954 19.000 -0.082 0.000 0.806 405 A HN 0.687 nan 8.150 nan 0.000 0.451 406 Q N -0.766 119.274 119.800 0.400 0.000 2.307 406 Q HA 0.488 4.828 4.340 -0.000 0.000 0.262 406 Q C 0.119 176.243 176.000 0.206 0.000 0.961 406 Q CA -0.131 55.846 55.803 0.290 0.000 0.882 406 Q CB 1.591 30.496 28.738 0.278 0.000 1.264 406 Q HN 0.328 nan 8.270 nan 0.000 0.446 407 Q N 0.463 120.349 119.800 0.143 0.000 2.140 407 Q HA 0.191 4.531 4.340 -0.000 0.000 0.227 407 Q C 0.560 176.631 176.000 0.119 0.000 0.798 407 Q CA 0.101 55.980 55.803 0.127 0.000 0.987 407 Q CB 1.040 29.849 28.738 0.118 0.000 1.161 407 Q HN 0.574 nan 8.270 nan 0.000 0.480 408 S N 0.934 116.698 115.700 0.106 0.000 2.399 408 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 408 S C 1.929 176.603 174.600 0.123 0.000 1.022 408 S CA 0.852 59.112 58.200 0.099 0.000 0.983 408 S CB 0.009 63.259 63.200 0.083 0.000 0.803 408 S HN 0.310 nan 8.310 nan 0.000 0.480 409 I N 1.143 121.796 120.570 0.137 0.000 2.163 409 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 409 I C 2.715 179.062 176.117 0.383 0.000 1.081 409 I CA 1.077 62.514 61.300 0.228 0.000 1.353 409 I CB -0.264 37.798 38.000 0.103 0.000 1.054 409 I HN 0.146 nan 8.210 nan 0.000 0.407 410 R N 0.649 121.359 120.500 0.350 0.000 2.096 410 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 410 R C 2.256 178.666 176.300 0.183 0.000 1.139 410 R CA 1.556 57.849 56.100 0.322 0.000 0.952 410 R CB -0.345 30.105 30.300 0.251 0.000 0.854 410 R HN 0.395 nan 8.270 nan 0.000 0.436 411 E N 0.691 120.981 120.200 0.150 0.000 2.077 411 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 411 E C 1.833 178.493 176.600 0.100 0.000 0.989 411 E CA 1.060 57.522 56.400 0.103 0.000 0.800 411 E CB -0.228 29.522 29.700 0.083 0.000 0.746 411 E HN 0.347 nan 8.360 nan 0.000 0.452 412 K N 0.321 120.794 120.400 0.123 0.000 2.032 412 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 412 K C 1.665 178.271 176.600 0.009 0.000 1.048 412 K CA 1.295 57.619 56.287 0.061 0.000 0.927 412 K CB -0.217 32.303 32.500 0.033 0.000 0.712 412 K HN 0.083 nan 8.250 nan 0.000 0.441 413 Y N 0.888 121.181 120.300 -0.011 0.000 2.502 413 Y HA 0.082 4.632 4.550 -0.000 0.000 0.295 413 Y C 1.613 177.492 175.900 -0.035 0.000 1.193 413 Y CA 0.479 58.543 58.100 -0.059 0.000 1.295 413 Y CB 0.294 38.608 38.460 -0.244 0.000 1.059 413 Y HN 0.048 nan 8.280 nan 0.000 0.514 414 K N 0.162 120.613 120.400 0.085 0.000 2.365 414 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 414 K C 0.736 177.364 176.600 0.047 0.000 1.045 414 K CA 0.100 56.415 56.287 0.047 0.000 0.962 414 K CB 0.021 32.544 32.500 0.039 0.000 0.759 414 K HN 0.209 nan 8.250 nan 0.000 0.469 415 N N 0.404 119.147 118.700 0.071 0.000 2.518 415 N HA -0.073 4.667 4.740 -0.000 0.000 0.266 415 N C 1.006 176.482 175.510 -0.057 0.000 1.196 415 N CA 0.155 53.212 53.050 0.011 0.000 0.947 415 N CB 1.264 39.757 38.487 0.010 0.000 1.098 415 N HN 0.066 nan 8.380 nan 0.000 0.450 416 S N 3.284 118.916 115.700 -0.114 0.000 2.400 416 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 416 S C 1.755 176.143 174.600 -0.354 0.000 1.025 416 S CA 1.320 59.413 58.200 -0.178 0.000 0.993 416 S CB -0.164 62.950 63.200 -0.143 0.000 0.808 416 S HN 0.750 nan 8.310 nan 0.000 0.478 417 K N 0.249 120.399 120.400 -0.417 0.000 2.173 417 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 417 K C 0.420 176.525 176.600 -0.825 0.000 1.046 417 K CA 1.677 57.569 56.287 -0.659 0.000 0.929 417 K CB -0.285 31.737 32.500 -0.795 0.000 0.720 417 K HN 0.670 nan 8.250 nan 0.000 0.453 418 Y N -0.432 119.740 120.300 -0.213 0.000 2.720 418 Y HA 0.222 4.772 4.550 -0.000 0.000 0.277 418 Y C -0.574 175.392 175.900 0.110 0.000 1.144 418 Y CA -0.453 57.624 58.100 -0.038 0.000 1.221 418 Y CB -0.292 38.079 38.460 -0.148 0.000 1.163 418 Y HN 0.185 nan 8.280 nan 0.000 0.537 419 H N -1.429 117.673 119.070 0.055 0.000 2.861 419 H HA -0.185 4.371 4.556 -0.000 0.000 0.289 419 H C 1.720 177.078 175.328 0.050 0.000 1.176 419 H CA 0.674 56.747 56.048 0.042 0.000 1.146 419 H CB -1.557 28.233 29.762 0.046 0.000 1.330 419 H HN 0.611 nan 8.280 nan 0.000 0.379 420 G N -0.198 108.673 108.800 0.118 0.000 2.321 420 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.287 420 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.287 420 G C 1.233 176.164 174.900 0.052 0.000 1.018 420 G CA 1.173 46.317 45.100 0.074 0.000 0.855 420 G HN 1.192 nan 8.290 nan 0.000 0.507 421 V N -1.772 118.190 119.914 0.079 0.000 2.913 421 V HA -0.027 4.093 4.120 -0.000 0.000 0.260 421 V C 2.586 178.563 176.094 -0.195 0.000 1.098 421 V CA 2.388 64.690 62.300 0.003 0.000 1.121 421 V CB -0.372 31.492 31.823 0.069 0.000 0.714 421 V HN 1.223 nan 8.190 nan 0.000 0.487 422 S N 0.150 115.617 115.700 -0.388 0.000 2.603 422 S HA 0.132 4.602 4.470 -0.000 0.000 0.229 422 S C 1.571 176.079 174.600 -0.154 0.000 0.972 422 S CA 1.142 58.995 58.200 -0.577 0.000 0.935 422 S CB -0.655 62.121 63.200 -0.706 0.000 0.769 422 S HN 0.661 nan 8.310 nan 0.000 0.536 423 L N 0.229 121.412 121.223 -0.067 0.000 2.477 423 L HA 0.360 4.700 4.340 -0.000 0.000 0.220 423 L C 0.695 177.574 176.870 0.014 0.000 1.106 423 L CA -0.115 54.720 54.840 -0.008 0.000 0.851 423 L CB -0.390 41.670 42.059 0.002 0.000 0.994 423 L HN 0.240 nan 8.230 nan 0.000 0.462 424 L N 0.857 122.097 121.223 0.029 0.000 2.506 424 L HA -0.058 4.282 4.340 -0.000 0.000 0.281 424 L C 0.038 176.943 176.870 0.059 0.000 1.228 424 L CA 0.299 55.174 54.840 0.058 0.000 0.850 424 L CB -0.035 42.082 42.059 0.098 0.000 1.110 424 L HN 0.182 nan 8.230 nan 0.000 0.496 425 N N 2.914 121.626 118.700 0.020 0.000 2.434 425 N HA 0.275 5.015 4.740 -0.000 0.000 0.272 425 N C -2.339 173.116 175.510 -0.092 0.000 1.040 425 N CA -1.143 51.882 53.050 -0.043 0.000 0.956 425 N CB 0.782 39.248 38.487 -0.035 0.000 1.108 425 N HN 0.405 nan 8.380 nan 0.000 0.481 426 P HA 0.092 nan 4.420 nan 0.000 0.269 426 P C -2.572 174.679 177.300 -0.082 0.000 1.209 426 P CA -0.864 61.962 63.100 -0.457 0.000 0.776 426 P CB -0.147 30.982 31.700 -0.951 0.000 0.876 427 P HA 0.081 nan 4.420 nan 0.000 0.275 427 P C 0.675 178.119 177.300 0.239 0.000 1.228 427 P CA -0.065 63.135 63.100 0.167 0.000 0.786 427 P CB 0.865 32.730 31.700 0.276 0.000 0.927 428 E N 0.832 121.133 120.200 0.168 0.000 2.230 428 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 428 E C 0.136 176.890 176.600 0.257 0.000 0.987 428 E CA 0.349 56.847 56.400 0.164 0.000 0.841 428 E CB -0.147 29.602 29.700 0.081 0.000 0.783 428 E HN 0.523 nan 8.360 nan 0.000 0.481 429 T N -2.203 112.472 114.554 0.203 0.000 2.916 429 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 429 T C 0.617 175.311 174.700 -0.009 0.000 1.055 429 T CA -0.910 61.261 62.100 0.119 0.000 1.009 429 T CB 1.647 70.563 68.868 0.080 0.000 1.118 429 T HN 0.067 nan 8.240 nan 0.000 0.497 430 L N 0.424 121.516 121.223 -0.219 0.000 2.554 430 L HA 0.298 4.638 4.340 -0.000 0.000 0.225 430 L C 0.404 177.068 176.870 -0.344 0.000 1.104 430 L CA -0.150 54.458 54.840 -0.386 0.000 0.866 430 L CB -0.681 41.115 42.059 -0.439 0.000 1.047 430 L HN 0.876 nan 8.230 nan 0.000 0.468 431 N N 0.764 119.377 118.700 -0.144 0.000 2.714 431 N HA -0.173 4.567 4.740 -0.000 0.000 0.253 431 N C -0.500 174.944 175.510 -0.110 0.000 1.024 431 N CA 0.052 53.054 53.050 -0.081 0.000 0.726 431 N CB -1.121 37.362 38.487 -0.006 0.000 0.908 431 N HN 0.247 nan 8.380 nan 0.000 0.542 432 L N 0.000 121.154 121.223 -0.114 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.775 54.840 -0.109 0.000 0.813 432 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502