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 1h1r_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.955 176.094 -0.231 0.000 1.182 175 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 175 V CB 0.000 31.843 31.823 0.033 0.000 1.184 176 P HA 0.087 nan 4.420 nan 0.000 0.255 176 P C 0.891 177.950 177.300 -0.402 0.000 1.301 176 P CA 0.294 62.879 63.100 -0.859 0.000 0.817 176 P CB 0.359 31.722 31.700 -0.561 0.000 1.259 177 D N -0.208 120.006 120.400 -0.309 0.000 2.265 177 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 177 D C 0.212 176.200 176.300 -0.520 0.000 0.977 177 D CA 1.129 54.870 54.000 -0.431 0.000 0.871 177 D CB 0.236 40.631 40.800 -0.675 0.000 0.925 177 D HN 0.275 nan 8.370 nan 0.000 0.485 178 Y N -1.734 118.587 120.300 0.034 0.000 2.626 178 Y HA 0.149 4.699 4.550 -0.000 0.000 0.248 178 Y C 1.523 177.535 175.900 0.186 0.000 1.147 178 Y CA -0.498 57.657 58.100 0.091 0.000 1.219 178 Y CB -0.020 38.489 38.460 0.082 0.000 1.279 178 Y HN -0.063 nan 8.280 nan 0.000 0.541 179 H N 0.707 119.861 119.070 0.140 0.000 2.319 179 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 179 H C 2.100 177.515 175.328 0.145 0.000 1.092 179 H CA 1.999 58.120 56.048 0.121 0.000 1.302 179 H CB 0.022 29.829 29.762 0.075 0.000 1.373 179 H HN 0.485 nan 8.280 nan 0.000 0.497 180 E N 0.205 120.554 120.200 0.249 0.000 2.072 180 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 180 E C 1.346 178.080 176.600 0.224 0.000 0.982 180 E CA 0.950 57.477 56.400 0.212 0.000 0.803 180 E CB 0.199 29.979 29.700 0.134 0.000 0.755 180 E HN 0.396 nan 8.360 nan 0.000 0.453 181 D N 0.820 121.341 120.400 0.201 0.000 2.123 181 D HA -0.177 4.462 4.640 -0.000 0.000 0.196 181 D C 2.095 178.524 176.300 0.216 0.000 0.992 181 D CA 1.060 55.178 54.000 0.197 0.000 0.833 181 D CB -0.229 40.700 40.800 0.215 0.000 0.954 181 D HN 0.339 nan 8.370 nan 0.000 0.455 182 I N 0.344 121.049 120.570 0.225 0.000 2.226 182 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 182 I C 2.460 178.682 176.117 0.176 0.000 1.100 182 I CA 1.097 62.509 61.300 0.187 0.000 1.374 182 I CB -0.266 37.815 38.000 0.134 0.000 1.057 182 I HN 0.057 nan 8.210 nan 0.000 0.413 183 H N 0.746 119.882 119.070 0.109 0.000 2.290 183 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 183 H C 2.263 177.695 175.328 0.173 0.000 1.087 183 H CA 2.466 58.584 56.048 0.117 0.000 1.291 183 H CB -0.273 29.581 29.762 0.154 0.000 1.369 183 H HN 0.083 nan 8.280 nan 0.000 0.492 184 T N -0.262 114.397 114.554 0.174 0.000 2.699 184 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 184 T C 1.570 176.331 174.700 0.101 0.000 1.036 184 T CA 1.691 63.858 62.100 0.112 0.000 1.147 184 T CB -0.660 68.307 68.868 0.165 0.000 0.862 184 T HN 0.470 nan 8.240 nan 0.000 0.446 185 Y N 1.269 121.583 120.300 0.022 0.000 2.263 185 Y HA 0.088 4.638 4.550 -0.000 0.000 0.292 185 Y C 1.915 177.816 175.900 0.001 0.000 1.130 185 Y CA 0.815 58.925 58.100 0.016 0.000 1.179 185 Y CB -0.395 38.077 38.460 0.020 0.000 0.998 185 Y HN 0.145 nan 8.280 nan 0.000 0.532 186 L N -0.449 120.716 121.223 -0.096 0.000 2.141 186 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 186 L C 2.553 179.438 176.870 0.024 0.000 1.094 186 L CA 0.785 55.523 54.840 -0.171 0.000 0.763 186 L CB -0.459 41.386 42.059 -0.357 0.000 0.908 186 L HN 0.077 nan 8.230 nan 0.000 0.437 187 R N 0.306 120.823 120.500 0.028 0.000 2.081 187 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 187 R C 2.062 178.355 176.300 -0.011 0.000 1.131 187 R CA 1.538 57.662 56.100 0.039 0.000 0.960 187 R CB -0.478 29.779 30.300 -0.071 0.000 0.856 187 R HN 0.523 nan 8.270 nan 0.000 0.436 188 E N 0.056 120.214 120.200 -0.069 0.000 2.047 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 188 E C 1.686 178.206 176.600 -0.133 0.000 0.987 188 E CA 0.940 57.292 56.400 -0.080 0.000 0.799 188 E CB 0.079 29.744 29.700 -0.057 0.000 0.752 188 E HN 0.007 nan 8.360 nan 0.000 0.449 189 M N 1.442 120.875 119.600 -0.278 0.000 2.229 189 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 189 M C 2.107 178.355 176.300 -0.088 0.000 1.063 189 M CA 1.712 56.868 55.300 -0.240 0.000 1.114 189 M CB -1.065 31.300 32.600 -0.392 0.000 1.387 189 M HN 0.326 nan 8.290 nan 0.000 0.420 190 E N -0.319 119.871 120.200 -0.016 0.000 2.265 190 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 190 E C 1.745 178.361 176.600 0.026 0.000 0.996 190 E CA 1.290 57.718 56.400 0.047 0.000 0.832 190 E CB -0.521 29.262 29.700 0.138 0.000 0.756 190 E HN 0.282 nan 8.360 nan 0.000 0.491 191 V N 1.281 121.200 119.914 0.008 0.000 2.379 191 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 191 V C 2.179 178.275 176.094 0.004 0.000 1.044 191 V CA 2.089 64.394 62.300 0.009 0.000 1.036 191 V CB -0.373 31.453 31.823 0.006 0.000 0.664 191 V HN 0.224 nan 8.190 nan 0.000 0.453 192 K N -0.590 119.804 120.400 -0.009 0.000 2.155 192 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 192 K C 1.869 178.469 176.600 -0.000 0.000 1.052 192 K CA 1.490 57.773 56.287 -0.007 0.000 0.948 192 K CB -0.288 32.202 32.500 -0.017 0.000 0.728 192 K HN 0.436 nan 8.250 nan 0.000 0.448 193 C N 1.466 120.767 119.300 0.003 0.000 2.626 193 C HA 0.119 4.579 4.460 -0.000 0.000 0.266 193 C C 0.879 175.889 174.990 0.033 0.000 1.317 193 C CA -0.791 58.238 59.018 0.018 0.000 1.716 193 C CB -1.067 26.684 27.740 0.020 0.000 1.819 193 C HN 0.291 nan 8.230 nan 0.000 0.578 194 K N 2.497 122.916 120.400 0.031 0.000 2.416 194 K HA 0.143 4.463 4.320 -0.000 0.000 0.283 194 K C -2.131 174.497 176.600 0.047 0.000 1.037 194 K CA -0.860 55.453 56.287 0.042 0.000 0.995 194 K CB 0.492 33.012 32.500 0.033 0.000 0.938 194 K HN 0.125 nan 8.250 nan 0.000 0.475 195 P HA -0.009 nan 4.420 nan 0.000 0.271 195 P C -1.249 176.110 177.300 0.099 0.000 1.244 195 P CA -0.254 62.898 63.100 0.087 0.000 0.793 195 P CB 0.431 32.219 31.700 0.147 0.000 0.984 196 K N 0.794 121.272 120.400 0.130 0.000 2.316 196 K HA 0.141 4.461 4.320 -0.000 0.000 0.289 196 K C 0.947 177.636 176.600 0.149 0.000 1.070 196 K CA -0.319 56.039 56.287 0.118 0.000 0.928 196 K CB 0.056 32.616 32.500 0.099 0.000 1.039 196 K HN 0.054 nan 8.250 nan 0.000 0.480 197 V N 3.779 123.724 119.914 0.051 0.000 2.278 197 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 197 V C 1.537 177.594 176.094 -0.063 0.000 1.062 197 V CA 2.304 64.594 62.300 -0.017 0.000 1.038 197 V CB -0.460 31.326 31.823 -0.062 0.000 0.646 197 V HN 1.011 nan 8.190 nan 0.000 0.447 198 G N -1.491 107.286 108.800 -0.038 0.000 3.814 198 G HA2 0.139 4.099 3.960 -0.000 0.000 0.293 198 G HA3 0.139 4.099 3.960 -0.000 0.000 0.293 198 G C 0.723 175.590 174.900 -0.056 0.000 1.243 198 G CA 0.182 45.233 45.100 -0.081 0.000 1.053 198 G HN 0.668 nan 8.290 nan 0.000 0.562 199 Y N -1.473 118.817 120.300 -0.016 0.000 2.352 199 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 199 Y C 2.192 178.089 175.900 -0.005 0.000 1.136 199 Y CA 0.670 58.763 58.100 -0.011 0.000 1.227 199 Y CB -0.215 38.242 38.460 -0.005 0.000 0.991 199 Y HN 0.216 nan 8.280 nan 0.000 0.545 200 M N 1.433 120.800 119.600 -0.389 0.000 2.296 200 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 200 M C 1.909 178.178 176.300 -0.052 0.000 1.064 200 M CA 1.295 56.470 55.300 -0.209 0.000 1.109 200 M CB -0.720 31.680 32.600 -0.334 0.000 1.396 200 M HN 0.259 nan 8.290 nan 0.000 0.430 201 K N 0.023 120.386 120.400 -0.061 0.000 2.525 201 K HA -0.046 4.274 4.320 -0.000 0.000 0.192 201 K C 0.651 177.254 176.600 0.004 0.000 1.029 201 K CA 0.675 56.945 56.287 -0.029 0.000 1.029 201 K CB 0.054 32.528 32.500 -0.044 0.000 0.814 201 K HN 0.329 nan 8.250 nan 0.000 0.503 202 K N 0.052 120.474 120.400 0.037 0.000 2.402 202 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 202 K C -0.109 176.528 176.600 0.061 0.000 1.077 202 K CA -0.131 56.184 56.287 0.047 0.000 1.051 202 K CB 1.076 33.611 32.500 0.057 0.000 0.907 202 K HN 0.073 nan 8.250 nan 0.000 0.554 203 Q N 2.166 122.015 119.800 0.083 0.000 2.322 203 Q HA 0.134 4.474 4.340 -0.000 0.000 0.256 203 Q C -1.746 174.285 176.000 0.051 0.000 0.960 203 Q CA -1.515 54.340 55.803 0.086 0.000 0.934 203 Q CB 1.377 30.199 28.738 0.141 0.000 1.200 203 Q HN 0.021 nan 8.270 nan 0.000 0.435 204 P HA -0.169 nan 4.420 nan 0.000 0.213 204 P C 0.488 177.804 177.300 0.028 0.000 1.170 204 P CA 1.248 64.363 63.100 0.026 0.000 0.898 204 P CB 0.487 32.200 31.700 0.021 0.000 0.787 205 D N -0.535 119.885 120.400 0.035 0.000 2.350 205 D HA 0.108 4.748 4.640 -0.000 0.000 0.213 205 D C 0.918 177.243 176.300 0.041 0.000 1.031 205 D CA -0.030 53.991 54.000 0.034 0.000 0.861 205 D CB -0.120 40.701 40.800 0.036 0.000 0.926 205 D HN 0.287 nan 8.370 nan 0.000 0.520 206 I N -2.539 118.064 120.570 0.055 0.000 2.892 206 I HA 0.635 4.805 4.170 -0.000 0.000 0.306 206 I C -0.358 175.792 176.117 0.055 0.000 1.078 206 I CA -0.832 60.506 61.300 0.063 0.000 1.032 206 I CB 2.311 40.366 38.000 0.091 0.000 1.229 206 I HN -0.218 nan 8.210 nan 0.000 0.435 207 T N -1.081 113.501 114.554 0.047 0.000 2.887 207 T HA 0.376 4.726 4.350 -0.000 0.000 0.292 207 T C 0.508 175.223 174.700 0.025 0.000 1.087 207 T CA -0.794 61.319 62.100 0.023 0.000 1.009 207 T CB 1.447 70.322 68.868 0.012 0.000 1.203 207 T HN 0.626 nan 8.240 nan 0.000 0.518 208 N N 1.007 119.704 118.700 -0.005 0.000 2.091 208 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 208 N C 2.057 177.588 175.510 0.035 0.000 1.021 208 N CA 1.956 55.006 53.050 -0.000 0.000 0.862 208 N CB -0.642 37.831 38.487 -0.022 0.000 1.018 208 N HN 0.738 nan 8.380 nan 0.000 0.429 209 S N 0.341 116.058 115.700 0.028 0.000 2.387 209 S HA -0.012 4.458 4.470 -0.000 0.000 0.226 209 S C 1.971 176.604 174.600 0.054 0.000 1.026 209 S CA 0.656 58.879 58.200 0.037 0.000 0.972 209 S CB -0.065 63.143 63.200 0.013 0.000 0.814 209 S HN 0.225 nan 8.310 nan 0.000 0.477 210 M N 0.838 120.468 119.600 0.050 0.000 2.159 210 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 210 M C 2.578 178.927 176.300 0.083 0.000 1.063 210 M CA 1.672 57.007 55.300 0.059 0.000 1.110 210 M CB -0.425 32.207 32.600 0.053 0.000 1.374 210 M HN 0.386 nan 8.290 nan 0.000 0.411 211 R N 0.814 121.370 120.500 0.093 0.000 2.090 211 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 211 R C 2.178 178.548 176.300 0.116 0.000 1.110 211 R CA 1.329 57.499 56.100 0.116 0.000 0.973 211 R CB -0.201 30.176 30.300 0.128 0.000 0.869 211 R HN 0.318 nan 8.270 nan 0.000 0.440 212 A N 1.255 124.142 122.820 0.112 0.000 1.908 212 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 212 A C 2.117 179.783 177.584 0.137 0.000 1.181 212 A CA 1.458 53.574 52.037 0.132 0.000 0.627 212 A CB -0.466 18.637 19.000 0.172 0.000 0.818 212 A HN 0.369 nan 8.150 nan 0.000 0.445 213 I N -0.901 119.744 120.570 0.125 0.000 2.252 213 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 213 I C 2.414 178.635 176.117 0.172 0.000 1.102 213 I CA 1.145 62.522 61.300 0.129 0.000 1.385 213 I CB -0.264 37.788 38.000 0.085 0.000 1.064 213 I HN 0.433 nan 8.210 nan 0.000 0.414 214 L N 0.495 121.818 121.223 0.166 0.000 1.994 214 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 214 L C 2.417 179.454 176.870 0.279 0.000 1.071 214 L CA 1.886 56.869 54.840 0.239 0.000 0.745 214 L CB -0.569 41.600 42.059 0.184 0.000 0.892 214 L HN -0.018 nan 8.230 nan 0.000 0.431 215 V N 0.079 120.098 119.914 0.174 0.000 2.332 215 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 215 V C 2.353 178.508 176.094 0.102 0.000 1.055 215 V CA 2.086 64.453 62.300 0.111 0.000 1.038 215 V CB -0.898 30.959 31.823 0.058 0.000 0.651 215 V HN 0.611 nan 8.190 nan 0.000 0.450 216 D N -1.310 119.167 120.400 0.127 0.000 2.123 216 D HA -0.279 4.361 4.640 -0.000 0.000 0.196 216 D C 1.872 178.273 176.300 0.168 0.000 0.992 216 D CA 1.692 55.765 54.000 0.121 0.000 0.833 216 D CB -0.217 40.663 40.800 0.134 0.000 0.954 216 D HN 0.550 nan 8.370 nan 0.000 0.455 217 W N 0.902 122.233 121.300 0.052 0.000 2.338 217 W HA -0.107 4.553 4.660 -0.000 0.000 0.304 217 W C 1.712 178.273 176.519 0.070 0.000 1.212 217 W CA 1.228 58.609 57.345 0.060 0.000 1.264 217 W CB -0.456 29.043 29.460 0.064 0.000 1.142 217 W HN 0.048 nan 8.180 nan 0.000 0.512 218 L N -0.273 120.910 121.223 -0.066 0.000 2.131 218 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 218 L C 2.283 179.035 176.870 -0.198 0.000 1.092 218 L CA 1.108 55.788 54.840 -0.266 0.000 0.759 218 L CB -1.241 40.773 42.059 -0.075 0.000 0.903 218 L HN -0.149 nan 8.230 nan 0.000 0.435 219 V N -0.064 119.793 119.914 -0.095 0.000 2.287 219 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 219 V C 2.400 178.453 176.094 -0.067 0.000 1.053 219 V CA 1.920 64.189 62.300 -0.051 0.000 1.027 219 V CB -0.486 31.334 31.823 -0.005 0.000 0.646 219 V HN 0.466 nan 8.190 nan 0.000 0.447 220 E N -0.152 119.992 120.200 -0.092 0.000 2.058 220 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 220 E C 2.256 178.756 176.600 -0.168 0.000 0.997 220 E CA 1.727 58.070 56.400 -0.094 0.000 0.801 220 E CB -0.286 29.378 29.700 -0.059 0.000 0.746 220 E HN 0.459 nan 8.360 nan 0.000 0.450 221 V N 0.866 120.572 119.914 -0.346 0.000 2.287 221 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 221 V C 2.384 178.441 176.094 -0.063 0.000 1.053 221 V CA 2.061 64.207 62.300 -0.258 0.000 1.027 221 V CB -1.135 30.408 31.823 -0.467 0.000 0.646 221 V HN 0.443 nan 8.190 nan 0.000 0.447 222 G N -0.668 108.094 108.800 -0.063 0.000 2.442 222 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 222 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 222 G C 1.507 176.424 174.900 0.029 0.000 1.141 222 G CA 0.737 45.850 45.100 0.021 0.000 0.763 222 G HN 0.484 nan 8.290 nan 0.000 0.554 223 E N 0.371 120.568 120.200 -0.006 0.000 2.077 223 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 223 E C 2.391 178.958 176.600 -0.056 0.000 0.989 223 E CA 1.319 57.713 56.400 -0.010 0.000 0.800 223 E CB -0.180 29.514 29.700 -0.010 0.000 0.746 223 E HN 0.537 nan 8.360 nan 0.000 0.452 224 E N 0.222 120.353 120.200 -0.115 0.000 2.051 224 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 224 E C 1.121 177.478 176.600 -0.404 0.000 0.991 224 E CA 1.283 57.521 56.400 -0.271 0.000 0.799 224 E CB -0.335 29.154 29.700 -0.351 0.000 0.748 224 E HN 0.317 nan 8.360 nan 0.000 0.449 225 Y N 0.393 120.652 120.300 -0.068 0.000 2.493 225 Y HA 0.323 4.873 4.550 -0.000 0.000 0.275 225 Y C -0.172 175.716 175.900 -0.020 0.000 1.183 225 Y CA -0.039 58.025 58.100 -0.060 0.000 1.258 225 Y CB 0.116 38.514 38.460 -0.103 0.000 1.108 225 Y HN -0.126 nan 8.280 nan 0.000 0.521 226 K N 0.835 121.271 120.400 0.061 0.000 3.257 226 K HA -0.203 4.117 4.320 -0.000 0.000 0.270 226 K C -0.695 175.966 176.600 0.101 0.000 0.984 226 K CA 0.163 56.488 56.287 0.062 0.000 0.739 226 K CB -1.699 30.823 32.500 0.038 0.000 1.351 226 K HN 0.382 nan 8.250 nan 0.000 0.463 227 L N 0.851 122.142 121.223 0.113 0.000 2.439 227 L HA 0.185 4.525 4.340 -0.000 0.000 0.259 227 L C 1.311 178.249 176.870 0.114 0.000 1.129 227 L CA -0.840 54.072 54.840 0.119 0.000 0.803 227 L CB 0.559 42.691 42.059 0.121 0.000 1.161 227 L HN 0.205 nan 8.230 nan 0.000 0.462 228 Q N 0.845 120.713 119.800 0.113 0.000 2.417 228 Q HA 0.043 4.383 4.340 -0.000 0.000 0.241 228 Q C 0.602 176.685 176.000 0.138 0.000 1.008 228 Q CA -0.135 55.741 55.803 0.120 0.000 0.901 228 Q CB 0.564 29.363 28.738 0.102 0.000 1.259 228 Q HN 0.458 nan 8.270 nan 0.000 0.489 229 N N 1.498 120.302 118.700 0.172 0.000 2.104 229 N HA -0.205 4.534 4.740 -0.000 0.000 0.190 229 N C 1.443 177.106 175.510 0.255 0.000 1.024 229 N CA 1.268 54.451 53.050 0.223 0.000 0.853 229 N CB -0.024 38.621 38.487 0.264 0.000 1.008 229 N HN 0.574 nan 8.380 nan 0.000 0.424 230 E N 0.602 120.894 120.200 0.153 0.000 2.097 230 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 230 E C 1.494 178.160 176.600 0.111 0.000 1.000 230 E CA 1.731 58.191 56.400 0.101 0.000 0.804 230 E CB -0.497 29.235 29.700 0.053 0.000 0.740 230 E HN 0.309 nan 8.360 nan 0.000 0.454 231 T N 1.445 116.061 114.554 0.103 0.000 2.684 231 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 231 T C 1.815 176.527 174.700 0.020 0.000 1.036 231 T CA 1.270 63.415 62.100 0.074 0.000 1.148 231 T CB -0.418 68.509 68.868 0.098 0.000 0.863 231 T HN 0.202 nan 8.240 nan 0.000 0.436 232 L N 0.060 121.309 121.223 0.043 0.000 2.017 232 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 232 L C 2.533 179.345 176.870 -0.096 0.000 1.073 232 L CA 1.983 56.806 54.840 -0.028 0.000 0.745 232 L CB -0.401 41.638 42.059 -0.033 0.000 0.894 232 L HN 0.352 nan 8.230 nan 0.000 0.432 233 H N -0.399 118.630 119.070 -0.068 0.000 2.353 233 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 233 H C 2.227 177.446 175.328 -0.182 0.000 1.090 233 H CA 1.958 57.953 56.048 -0.089 0.000 1.327 233 H CB -0.144 29.585 29.762 -0.055 0.000 1.383 233 H HN 0.270 nan 8.280 nan 0.000 0.508 234 L N -0.398 120.733 121.223 -0.153 0.000 2.027 234 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 234 L C 2.760 179.065 176.870 -0.942 0.000 1.074 234 L CA 0.933 55.467 54.840 -0.510 0.000 0.745 234 L CB -0.581 41.202 42.059 -0.459 0.000 0.898 234 L HN 0.334 nan 8.230 nan 0.000 0.433 235 A N -0.247 122.236 122.820 -0.562 0.000 1.917 235 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 235 A C 2.334 179.773 177.584 -0.242 0.000 1.182 235 A CA 2.127 53.930 52.037 -0.390 0.000 0.633 235 A CB -0.929 17.986 19.000 -0.141 0.000 0.819 235 A HN 0.221 nan 8.150 nan 0.000 0.448 236 V N 1.238 121.043 119.914 -0.182 0.000 2.427 236 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 236 V C 2.521 178.586 176.094 -0.048 0.000 1.051 236 V CA 2.022 64.273 62.300 -0.081 0.000 1.048 236 V CB -0.973 30.800 31.823 -0.082 0.000 0.666 236 V HN 0.813 nan 8.190 nan 0.000 0.456 237 N N -0.084 118.546 118.700 -0.117 0.000 2.120 237 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 237 N C 1.988 177.547 175.510 0.082 0.000 1.024 237 N CA 1.771 54.804 53.050 -0.028 0.000 0.852 237 N CB -0.179 38.267 38.487 -0.068 0.000 1.003 237 N HN 0.476 nan 8.380 nan 0.000 0.424 238 Y N 1.476 121.760 120.300 -0.026 0.000 2.181 238 Y HA -0.055 4.494 4.550 -0.000 0.000 0.288 238 Y C 2.518 178.412 175.900 -0.009 0.000 1.146 238 Y CA 0.411 58.487 58.100 -0.039 0.000 1.164 238 Y CB -0.885 37.526 38.460 -0.082 0.000 0.982 238 Y HN 0.053 nan 8.280 nan 0.000 0.515 239 I N -0.073 120.572 120.570 0.126 0.000 2.202 239 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 239 I C 1.910 178.073 176.117 0.076 0.000 1.091 239 I CA 1.584 62.934 61.300 0.084 0.000 1.368 239 I CB -0.376 37.661 38.000 0.062 0.000 1.058 239 I HN 0.078 nan 8.210 nan 0.000 0.410 240 D N 0.745 121.188 120.400 0.072 0.000 2.178 240 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 240 D C 2.358 178.599 176.300 -0.098 0.000 0.974 240 D CA 1.107 55.128 54.000 0.034 0.000 0.841 240 D CB -0.152 40.762 40.800 0.190 0.000 0.953 240 D HN 0.306 nan 8.370 nan 0.000 0.478 241 R N -0.683 119.820 120.500 0.006 0.000 2.119 241 R HA 0.012 4.352 4.340 -0.000 0.000 0.222 241 R C 2.112 178.386 176.300 -0.044 0.000 1.088 241 R CA 0.337 56.428 56.100 -0.014 0.000 0.984 241 R CB -0.259 30.066 30.300 0.042 0.000 0.884 241 R HN 0.142 nan 8.270 nan 0.000 0.447 242 F N 1.192 121.060 119.950 -0.136 0.000 2.128 242 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 242 F C 1.653 177.328 175.800 -0.209 0.000 1.100 242 F CA 1.305 59.221 58.000 -0.140 0.000 1.260 242 F CB 0.008 38.948 39.000 -0.100 0.000 1.009 242 F HN -0.128 nan 8.300 nan 0.000 0.476 243 L N -0.662 120.486 121.223 -0.125 0.000 2.362 243 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 243 L C 2.309 178.772 176.870 -0.679 0.000 1.134 243 L CA 0.680 55.290 54.840 -0.383 0.000 0.807 243 L CB -0.744 41.044 42.059 -0.452 0.000 0.927 243 L HN 0.090 nan 8.230 nan 0.000 0.447 244 S N -0.435 114.890 115.700 -0.625 0.000 2.402 244 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 244 S C 1.939 176.414 174.600 -0.208 0.000 1.021 244 S CA 1.542 59.522 58.200 -0.368 0.000 0.974 244 S CB 0.035 63.124 63.200 -0.184 0.000 0.800 244 S HN 0.636 nan 8.310 nan 0.000 0.484 245 S N -0.924 114.621 115.700 -0.259 0.000 2.632 245 S HA 0.394 4.864 4.470 -0.000 0.000 0.237 245 S C 0.210 174.646 174.600 -0.274 0.000 1.037 245 S CA -0.432 57.639 58.200 -0.214 0.000 1.009 245 S CB 0.245 63.330 63.200 -0.192 0.000 0.974 245 S HN 0.112 nan 8.310 nan 0.000 0.544 246 M N 2.557 121.915 119.600 -0.403 0.000 2.181 246 M HA 0.463 4.943 4.480 -0.000 0.000 0.323 246 M C -0.262 175.916 176.300 -0.203 0.000 1.004 246 M CA -0.336 54.718 55.300 -0.411 0.000 0.941 246 M CB 1.235 33.274 32.600 -0.935 0.000 1.579 246 M HN 0.182 nan 8.290 nan 0.000 0.427 247 S N 2.951 118.591 115.700 -0.099 0.000 2.510 247 S HA 0.491 4.961 4.470 -0.000 0.000 0.279 247 S C -0.529 174.085 174.600 0.023 0.000 1.284 247 S CA -0.375 57.814 58.200 -0.018 0.000 1.059 247 S CB 0.115 63.308 63.200 -0.013 0.000 0.901 247 S HN 0.512 nan 8.310 nan 0.000 0.491 248 V N 6.922 126.874 119.914 0.064 0.000 2.638 248 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 248 V C -0.039 176.100 176.094 0.074 0.000 1.052 248 V CA -0.854 61.502 62.300 0.092 0.000 0.885 248 V CB 1.791 33.703 31.823 0.148 0.000 0.999 248 V HN 0.829 nan 8.190 nan 0.000 0.424 249 L N 4.569 125.830 121.223 0.063 0.000 2.436 249 L HA 0.365 4.705 4.340 -0.000 0.000 0.265 249 L C 2.024 178.930 176.870 0.060 0.000 1.168 249 L CA -0.323 54.549 54.840 0.054 0.000 0.815 249 L CB 0.703 42.789 42.059 0.046 0.000 1.109 249 L HN 0.840 nan 8.230 nan 0.000 0.462 250 R N 1.654 122.185 120.500 0.051 0.000 2.117 250 R HA -0.137 4.202 4.340 -0.000 0.000 0.243 250 R C 1.520 177.851 176.300 0.051 0.000 1.143 250 R CA 1.601 57.730 56.100 0.048 0.000 0.968 250 R CB -0.758 29.562 30.300 0.033 0.000 0.863 250 R HN 0.825 nan 8.270 nan 0.000 0.444 251 G N 0.615 109.448 108.800 0.055 0.000 2.598 251 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 251 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 251 G C 1.130 176.124 174.900 0.156 0.000 1.131 251 G CA 0.038 45.180 45.100 0.071 0.000 0.785 251 G HN 0.132 nan 8.290 nan 0.000 0.539 252 K N -0.235 120.237 120.400 0.119 0.000 2.358 252 K HA 0.270 4.590 4.320 -0.000 0.000 0.200 252 K C 1.795 178.412 176.600 0.029 0.000 1.030 252 K CA -0.386 55.954 56.287 0.088 0.000 1.097 252 K CB 0.408 32.934 32.500 0.043 0.000 0.862 252 K HN 0.299 nan 8.250 nan 0.000 0.534 253 L N 1.738 122.998 121.223 0.061 0.000 2.083 253 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 253 L C 2.336 179.227 176.870 0.034 0.000 1.083 253 L CA 1.877 56.747 54.840 0.049 0.000 0.752 253 L CB -0.258 41.843 42.059 0.069 0.000 0.899 253 L HN 0.215 nan 8.230 nan 0.000 0.433 254 Q N -1.171 118.667 119.800 0.063 0.000 2.167 254 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 254 Q C 2.170 178.188 176.000 0.031 0.000 0.970 254 Q CA 1.628 57.473 55.803 0.069 0.000 0.855 254 Q CB -0.172 28.574 28.738 0.015 0.000 0.911 254 Q HN 0.526 nan 8.270 nan 0.000 0.438 255 L N -0.131 120.933 121.223 -0.265 0.000 2.027 255 L HA -0.122 4.218 4.340 -0.000 0.000 0.206 255 L C 2.097 178.773 176.870 -0.324 0.000 1.074 255 L CA 1.424 55.879 54.840 -0.642 0.000 0.745 255 L CB -0.645 40.733 42.059 -1.135 0.000 0.898 255 L HN 0.083 nan 8.230 nan 0.000 0.433 256 V N 0.261 120.014 119.914 -0.268 0.000 2.287 256 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 256 V C 2.615 178.587 176.094 -0.202 0.000 1.053 256 V CA 1.927 64.021 62.300 -0.344 0.000 1.027 256 V CB -1.630 29.974 31.823 -0.365 0.000 0.646 256 V HN 0.636 nan 8.190 nan 0.000 0.447 257 G N -0.784 107.991 108.800 -0.042 0.000 2.432 257 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 257 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 257 G C 1.669 176.651 174.900 0.137 0.000 1.135 257 G CA 1.481 46.632 45.100 0.085 0.000 0.767 257 G HN 0.489 nan 8.290 nan 0.000 0.550 258 T N 1.626 116.283 114.554 0.172 0.000 2.737 258 T HA 0.045 4.395 4.350 -0.000 0.000 0.265 258 T C 2.838 177.494 174.700 -0.074 0.000 1.038 258 T CA 1.427 63.634 62.100 0.178 0.000 1.144 258 T CB -0.355 68.663 68.868 0.250 0.000 0.866 258 T HN 0.359 nan 8.240 nan 0.000 0.434 259 A N 1.583 124.314 122.820 -0.148 0.000 1.902 259 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 259 A C 2.664 180.131 177.584 -0.196 0.000 1.181 259 A CA 1.858 53.767 52.037 -0.215 0.000 0.623 259 A CB -1.170 17.688 19.000 -0.238 0.000 0.818 259 A HN 0.503 nan 8.150 nan 0.000 0.443 260 A N -1.128 121.612 122.820 -0.133 0.000 1.902 260 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 260 A C 2.190 179.780 177.584 0.010 0.000 1.181 260 A CA 2.247 54.284 52.037 0.000 0.000 0.623 260 A CB -0.472 18.547 19.000 0.032 0.000 0.818 260 A HN 0.545 nan 8.150 nan 0.000 0.443 261 M N -0.900 118.661 119.600 -0.065 0.000 2.175 261 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 261 M C 1.818 177.966 176.300 -0.253 0.000 1.063 261 M CA 1.345 56.609 55.300 -0.060 0.000 1.119 261 M CB -0.441 32.202 32.600 0.072 0.000 1.377 261 M HN 0.369 nan 8.290 nan 0.000 0.415 262 L N -0.205 120.606 121.223 -0.686 0.000 2.046 262 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 262 L C 1.983 178.680 176.870 -0.288 0.000 1.077 262 L CA 1.950 56.256 54.840 -0.890 0.000 0.747 262 L CB -0.887 40.667 42.059 -0.842 0.000 0.896 262 L HN 0.407 nan 8.230 nan 0.000 0.432 263 L N -0.801 120.330 121.223 -0.154 0.000 2.027 263 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 263 L C 2.655 179.621 176.870 0.161 0.000 1.074 263 L CA 1.148 55.978 54.840 -0.017 0.000 0.745 263 L CB -0.832 41.188 42.059 -0.065 0.000 0.898 263 L HN 0.372 nan 8.230 nan 0.000 0.433 264 A N -0.670 122.293 122.820 0.237 0.000 1.933 264 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 264 A C 2.480 180.177 177.584 0.189 0.000 1.175 264 A CA 2.098 54.275 52.037 0.232 0.000 0.628 264 A CB -0.577 18.430 19.000 0.013 0.000 0.814 264 A HN 0.394 nan 8.150 nan 0.000 0.444 265 S N -0.309 115.468 115.700 0.127 0.000 2.368 265 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 265 S C 1.955 176.635 174.600 0.132 0.000 1.030 265 S CA 1.652 59.942 58.200 0.150 0.000 0.999 265 S CB -0.226 63.107 63.200 0.222 0.000 0.844 265 S HN 0.629 nan 8.310 nan 0.000 0.459 266 K N 0.262 120.727 120.400 0.107 0.000 2.026 266 K HA -0.070 4.249 4.320 -0.000 0.000 0.208 266 K C 1.867 178.540 176.600 0.121 0.000 1.048 266 K CA 1.451 57.794 56.287 0.093 0.000 0.929 266 K CB -0.301 32.240 32.500 0.067 0.000 0.713 266 K HN 0.329 nan 8.250 nan 0.000 0.439 267 F N 1.592 121.568 119.950 0.044 0.000 2.102 267 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 267 F C 2.230 178.052 175.800 0.037 0.000 1.105 267 F CA 1.652 59.682 58.000 0.050 0.000 1.239 267 F CB 0.176 39.233 39.000 0.096 0.000 0.991 267 F HN -0.030 nan 8.300 nan 0.000 0.474 268 E N -0.015 120.309 120.200 0.206 0.000 2.290 268 E HA 0.038 4.388 4.350 -0.000 0.000 0.197 268 E C 0.262 176.874 176.600 0.020 0.000 0.948 268 E CA 0.179 56.644 56.400 0.108 0.000 0.895 268 E CB -0.041 29.794 29.700 0.225 0.000 0.865 268 E HN 0.224 nan 8.360 nan 0.000 0.486 269 E N 0.390 120.613 120.200 0.038 0.000 2.313 269 E HA 0.113 4.463 4.350 -0.000 0.000 0.272 269 E C 1.229 177.783 176.600 -0.076 0.000 1.038 269 E CA -0.161 56.246 56.400 0.012 0.000 0.863 269 E CB 1.238 30.980 29.700 0.069 0.000 1.060 269 E HN 0.181 nan 8.360 nan 0.000 0.402 270 I N 1.018 121.495 120.570 -0.155 0.000 2.202 270 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 270 I C 0.300 176.103 176.117 -0.524 0.000 1.091 270 I CA 1.317 62.379 61.300 -0.398 0.000 1.368 270 I CB 0.028 37.705 38.000 -0.539 0.000 1.058 270 I HN 0.379 nan 8.210 nan 0.000 0.410 271 Y N 0.865 121.183 120.300 0.031 0.000 2.787 271 Y HA 0.389 4.939 4.550 -0.000 0.000 0.352 271 Y C -2.274 173.654 175.900 0.047 0.000 1.027 271 Y CA -3.256 54.864 58.100 0.034 0.000 1.219 271 Y CB -0.405 38.074 38.460 0.031 0.000 1.110 271 Y HN -0.035 nan 8.280 nan 0.000 0.614 272 P HA 0.102 nan 4.420 nan 0.000 0.269 272 P C -2.435 174.948 177.300 0.138 0.000 1.217 272 P CA -1.042 62.151 63.100 0.156 0.000 0.783 272 P CB 0.169 31.955 31.700 0.144 0.000 0.898 273 P HA 0.055 nan 4.420 nan 0.000 0.270 273 P C -0.131 177.207 177.300 0.063 0.000 1.223 273 P CA -0.134 62.884 63.100 -0.137 0.000 0.785 273 P CB 0.277 31.486 31.700 -0.818 0.000 0.923 274 E N 0.418 120.627 120.200 0.016 0.000 2.345 274 E HA 0.096 4.446 4.350 -0.000 0.000 0.259 274 E C 0.464 177.183 176.600 0.199 0.000 1.117 274 E CA -0.799 55.663 56.400 0.103 0.000 0.913 274 E CB 0.354 30.091 29.700 0.062 0.000 1.057 274 E HN 0.032 nan 8.360 nan 0.000 0.432 275 V N 1.382 121.417 119.914 0.202 0.000 2.392 275 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 275 V C 2.331 178.555 176.094 0.217 0.000 1.059 275 V CA 2.438 64.878 62.300 0.234 0.000 1.051 275 V CB -1.129 30.768 31.823 0.125 0.000 0.658 275 V HN 0.849 nan 8.190 nan 0.000 0.455 276 A N -0.286 122.618 122.820 0.140 0.000 1.972 276 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 276 A C 2.184 179.852 177.584 0.139 0.000 1.169 276 A CA 1.785 53.900 52.037 0.130 0.000 0.635 276 A CB -0.419 18.632 19.000 0.085 0.000 0.810 276 A HN 0.636 nan 8.150 nan 0.000 0.446 277 E N -1.172 119.058 120.200 0.051 0.000 2.106 277 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 277 E C 1.576 178.133 176.600 -0.070 0.000 0.984 277 E CA 1.212 57.581 56.400 -0.051 0.000 0.806 277 E CB -0.273 29.212 29.700 -0.360 0.000 0.750 277 E HN 0.716 nan 8.360 nan 0.000 0.458 278 F N 0.231 120.197 119.950 0.027 0.000 2.186 278 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 278 F C 2.286 178.192 175.800 0.178 0.000 1.090 278 F CA 0.654 58.702 58.000 0.081 0.000 1.307 278 F CB -0.444 38.580 39.000 0.039 0.000 1.019 278 F HN -0.126 nan 8.300 nan 0.000 0.489 279 V N -0.833 119.274 119.914 0.323 0.000 2.295 279 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 279 V C 2.070 178.313 176.094 0.249 0.000 1.049 279 V CA 1.974 64.434 62.300 0.267 0.000 1.024 279 V CB -0.879 31.070 31.823 0.211 0.000 0.648 279 V HN 0.387 nan 8.190 nan 0.000 0.447 280 Y N 1.851 122.237 120.300 0.142 0.000 2.181 280 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 280 Y C 2.146 178.143 175.900 0.162 0.000 1.146 280 Y CA 2.093 60.268 58.100 0.125 0.000 1.164 280 Y CB -0.307 38.217 38.460 0.106 0.000 0.982 280 Y HN 0.416 nan 8.280 nan 0.000 0.515 281 I N -1.095 119.608 120.570 0.221 0.000 3.334 281 I HA -0.021 4.149 4.170 -0.000 0.000 0.282 281 I C 1.685 177.987 176.117 0.308 0.000 1.313 281 I CA 1.479 62.913 61.300 0.225 0.000 1.396 281 I CB -1.398 36.821 38.000 0.365 0.000 1.054 281 I HN 0.244 nan 8.210 nan 0.000 0.495 282 T N -3.324 111.368 114.554 0.229 0.000 3.169 282 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 282 T C 0.803 175.454 174.700 -0.083 0.000 1.111 282 T CA 0.177 62.341 62.100 0.106 0.000 1.010 282 T CB -0.649 68.334 68.868 0.191 0.000 0.984 282 T HN 0.372 nan 8.240 nan 0.000 0.537 283 D N 2.044 122.361 120.400 -0.137 0.000 2.689 283 D HA -0.171 4.469 4.640 -0.000 0.000 0.237 283 D C -0.231 175.976 176.300 -0.154 0.000 1.148 283 D CA 1.151 55.016 54.000 -0.225 0.000 0.656 283 D CB -1.929 38.756 40.800 -0.192 0.000 1.050 283 D HN 0.634 nan 8.370 nan 0.000 0.426 284 D N -2.555 117.788 120.400 -0.093 0.000 2.945 284 D HA -0.188 4.452 4.640 -0.000 0.000 0.225 284 D C 1.122 177.342 176.300 -0.134 0.000 1.158 284 D CA 1.462 55.430 54.000 -0.054 0.000 0.805 284 D CB -1.326 39.452 40.800 -0.036 0.000 1.098 284 D HN 0.434 nan 8.370 nan 0.000 0.426 285 T N -1.553 112.849 114.554 -0.253 0.000 2.867 285 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 285 T C 0.587 174.901 174.700 -0.643 0.000 1.057 285 T CA 1.137 62.925 62.100 -0.520 0.000 1.136 285 T CB 0.052 68.456 68.868 -0.774 0.000 0.874 285 T HN 0.290 nan 8.240 nan 0.000 0.466 286 Y N 0.544 120.843 120.300 -0.003 0.000 2.598 286 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 286 Y C 0.745 176.661 175.900 0.027 0.000 1.038 286 Y CA -1.897 56.209 58.100 0.010 0.000 1.100 286 Y CB 0.814 39.284 38.460 0.016 0.000 1.281 286 Y HN -0.102 nan 8.280 nan 0.000 0.488 287 T N -2.691 111.985 114.554 0.204 0.000 2.862 287 T HA 0.264 4.614 4.350 -0.000 0.000 0.276 287 T C 1.022 175.799 174.700 0.128 0.000 0.974 287 T CA -0.694 61.484 62.100 0.129 0.000 0.966 287 T CB 1.317 70.237 68.868 0.086 0.000 1.072 287 T HN 0.719 nan 8.240 nan 0.000 0.538 288 K N 0.280 120.741 120.400 0.102 0.000 2.097 288 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 288 K C 2.177 178.812 176.600 0.058 0.000 1.049 288 K CA 1.318 57.659 56.287 0.089 0.000 0.933 288 K CB -0.220 32.329 32.500 0.082 0.000 0.717 288 K HN 0.537 nan 8.250 nan 0.000 0.442 289 K N 0.860 121.289 120.400 0.048 0.000 2.057 289 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 289 K C 2.033 178.640 176.600 0.012 0.000 1.049 289 K CA 1.690 57.992 56.287 0.025 0.000 0.931 289 K CB -0.002 32.512 32.500 0.023 0.000 0.714 289 K HN 0.281 nan 8.250 nan 0.000 0.440 290 Q N -0.596 119.220 119.800 0.026 0.000 2.119 290 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 290 Q C 1.981 177.953 176.000 -0.047 0.000 0.972 290 Q CA 1.389 57.191 55.803 -0.002 0.000 0.847 290 Q CB 0.084 28.842 28.738 0.032 0.000 0.903 290 Q HN 0.103 nan 8.270 nan 0.000 0.433 291 V N 0.581 120.484 119.914 -0.017 0.000 2.343 291 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 291 V C 1.981 178.042 176.094 -0.055 0.000 1.051 291 V CA 1.286 63.559 62.300 -0.046 0.000 1.036 291 V CB -0.329 31.506 31.823 0.021 0.000 0.654 291 V HN 0.297 nan 8.190 nan 0.000 0.451 292 L N -0.435 120.774 121.223 -0.023 0.000 2.141 292 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 292 L C 2.485 179.344 176.870 -0.017 0.000 1.094 292 L CA 1.663 56.494 54.840 -0.015 0.000 0.763 292 L CB -0.977 41.084 42.059 0.004 0.000 0.908 292 L HN 0.241 nan 8.230 nan 0.000 0.437 293 R N -1.716 118.760 120.500 -0.040 0.000 2.115 293 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 293 R C 2.075 178.356 176.300 -0.032 0.000 1.100 293 R CA 1.153 57.216 56.100 -0.062 0.000 0.980 293 R CB -0.280 29.977 30.300 -0.072 0.000 0.875 293 R HN 0.226 nan 8.270 nan 0.000 0.445 294 M N 1.195 120.755 119.600 -0.067 0.000 2.200 294 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 294 M C 1.974 178.206 176.300 -0.113 0.000 1.066 294 M CA 1.576 56.813 55.300 -0.105 0.000 1.127 294 M CB -0.098 32.388 32.600 -0.190 0.000 1.379 294 M HN 0.043 nan 8.290 nan 0.000 0.420 295 E N -1.107 119.034 120.200 -0.099 0.000 2.049 295 E HA -0.351 3.999 4.350 -0.000 0.000 0.198 295 E C 2.019 178.570 176.600 -0.082 0.000 1.007 295 E CA 2.111 58.443 56.400 -0.114 0.000 0.809 295 E CB -0.455 29.189 29.700 -0.092 0.000 0.749 295 E HN 0.771 nan 8.360 nan 0.000 0.450 296 H N -0.461 118.536 119.070 -0.122 0.000 2.352 296 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 296 H C 2.134 177.403 175.328 -0.098 0.000 1.097 296 H CA 1.772 57.757 56.048 -0.105 0.000 1.311 296 H CB -0.109 29.628 29.762 -0.042 0.000 1.377 296 H HN 0.252 nan 8.280 nan 0.000 0.504 297 L N -0.100 121.215 121.223 0.154 0.000 2.046 297 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 297 L C 2.298 179.232 176.870 0.107 0.000 1.077 297 L CA 1.304 56.228 54.840 0.140 0.000 0.747 297 L CB -0.684 41.475 42.059 0.165 0.000 0.896 297 L HN 0.246 nan 8.230 nan 0.000 0.432 298 V N -0.478 119.433 119.914 -0.005 0.000 2.343 298 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 298 V C 2.564 178.553 176.094 -0.175 0.000 1.051 298 V CA 1.936 64.214 62.300 -0.037 0.000 1.036 298 V CB -0.490 31.178 31.823 -0.257 0.000 0.654 298 V HN 0.432 nan 8.190 nan 0.000 0.451 299 L N -0.437 120.567 121.223 -0.366 0.000 2.012 299 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 299 L C 2.584 179.102 176.870 -0.587 0.000 1.073 299 L CA 1.920 56.331 54.840 -0.714 0.000 0.748 299 L CB -0.625 40.712 42.059 -1.203 0.000 0.891 299 L HN 0.292 nan 8.230 nan 0.000 0.431 300 K N -0.637 119.567 120.400 -0.326 0.000 2.057 300 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 300 K C 2.005 178.573 176.600 -0.053 0.000 1.049 300 K CA 1.132 57.359 56.287 -0.099 0.000 0.931 300 K CB -0.270 32.225 32.500 -0.008 0.000 0.714 300 K HN 0.087 nan 8.250 nan 0.000 0.440 301 V N 1.652 121.542 119.914 -0.039 0.000 2.427 301 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 301 V C 1.881 177.940 176.094 -0.057 0.000 1.051 301 V CA 1.471 63.743 62.300 -0.047 0.000 1.048 301 V CB -0.309 31.484 31.823 -0.050 0.000 0.666 301 V HN 0.294 nan 8.190 nan 0.000 0.456 302 L N 0.559 121.732 121.223 -0.083 0.000 2.592 302 L HA 0.091 4.431 4.340 -0.000 0.000 0.227 302 L C 1.220 178.046 176.870 -0.073 0.000 1.127 302 L CA 0.761 55.543 54.840 -0.097 0.000 0.884 302 L CB -0.756 41.191 42.059 -0.188 0.000 1.065 302 L HN 0.664 nan 8.230 nan 0.000 0.457 303 T N -3.696 110.838 114.554 -0.034 0.000 3.882 303 T HA -0.320 4.030 4.350 -0.000 0.000 0.366 303 T C 0.400 175.239 174.700 0.231 0.000 0.760 303 T CA 0.610 62.778 62.100 0.112 0.000 1.931 303 T CB -2.849 66.070 68.868 0.086 0.000 1.807 303 T HN 0.354 nan 8.240 nan 0.000 0.790 304 F N -1.149 118.736 119.950 -0.107 0.000 3.048 304 F HA -0.171 4.356 4.527 0.000 0.000 0.287 304 F C 0.580 176.310 175.800 -0.116 0.000 0.796 304 F CA 1.223 59.153 58.000 -0.115 0.000 1.111 304 F CB -1.389 37.564 39.000 -0.078 0.000 1.320 304 F HN 0.528 nan 8.300 nan 0.000 0.430 305 D N 1.920 122.305 120.400 -0.024 0.000 2.524 305 D HA 0.318 4.958 4.640 -0.000 0.000 0.222 305 D C 1.121 177.337 176.300 -0.139 0.000 1.142 305 D CA -0.103 53.877 54.000 -0.032 0.000 0.973 305 D CB 0.448 41.245 40.800 -0.005 0.000 1.025 305 D HN 0.338 nan 8.370 nan 0.000 0.519 306 L N 0.292 121.390 121.223 -0.210 0.000 2.616 306 L HA 0.199 4.539 4.340 -0.000 0.000 0.229 306 L C 1.325 177.924 176.870 -0.452 0.000 1.110 306 L CA 0.039 54.643 54.840 -0.395 0.000 0.884 306 L CB 0.337 42.067 42.059 -0.548 0.000 1.115 306 L HN 0.144 nan 8.230 nan 0.000 0.481 307 A N 1.371 124.010 122.820 -0.301 0.000 3.091 307 A HA 0.583 4.903 4.320 -0.000 0.000 0.264 307 A C 0.637 178.181 177.584 -0.068 0.000 1.673 307 A CA -0.162 51.749 52.037 -0.211 0.000 1.362 307 A CB -0.601 18.500 19.000 0.168 0.000 1.137 307 A HN 0.206 nan 8.150 nan 0.000 0.617 308 A N 2.136 124.911 122.820 -0.076 0.000 2.310 308 A HA 0.709 5.029 4.320 -0.000 0.000 0.299 308 A C -2.620 174.946 177.584 -0.029 0.000 1.147 308 A CA -1.710 50.314 52.037 -0.021 0.000 0.818 308 A CB 0.160 19.177 19.000 0.029 0.000 1.096 308 A HN 0.429 nan 8.150 nan 0.000 0.495 309 P HA 0.272 nan 4.420 nan 0.000 0.268 309 P C 0.029 177.344 177.300 0.025 0.000 1.205 309 P CA 0.241 63.319 63.100 -0.038 0.000 0.771 309 P CB 0.853 32.564 31.700 0.018 0.000 0.858 310 T N -2.074 112.471 114.554 -0.014 0.000 2.907 310 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 310 T C 0.951 175.682 174.700 0.052 0.000 1.066 310 T CA -0.736 61.377 62.100 0.022 0.000 1.012 310 T CB 0.601 69.439 68.868 -0.050 0.000 1.184 310 T HN -0.040 nan 8.240 nan 0.000 0.522 311 V N 1.461 121.394 119.914 0.031 0.000 2.343 311 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 311 V C 2.803 178.789 176.094 -0.180 0.000 1.051 311 V CA 2.515 64.819 62.300 0.008 0.000 1.036 311 V CB -1.272 30.569 31.823 0.030 0.000 0.654 311 V HN 1.019 nan 8.190 nan 0.000 0.451 312 N N 0.131 118.550 118.700 -0.469 0.000 2.104 312 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 312 N C 1.880 177.195 175.510 -0.325 0.000 1.024 312 N CA 1.831 54.619 53.050 -0.436 0.000 0.853 312 N CB -0.175 37.978 38.487 -0.557 0.000 1.008 312 N HN 0.570 nan 8.380 nan 0.000 0.424 313 Q N -1.520 118.103 119.800 -0.295 0.000 2.167 313 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 313 Q C 1.351 177.054 176.000 -0.496 0.000 0.970 313 Q CA 1.108 56.696 55.803 -0.359 0.000 0.855 313 Q CB -0.072 28.435 28.738 -0.384 0.000 0.911 313 Q HN 0.451 nan 8.270 nan 0.000 0.438 314 F N 0.002 119.732 119.950 -0.368 0.000 2.234 314 F HA -0.080 4.447 4.527 -0.000 0.000 0.296 314 F C 1.860 177.085 175.800 -0.957 0.000 1.089 314 F CA 0.694 58.335 58.000 -0.598 0.000 1.343 314 F CB -0.138 38.543 39.000 -0.530 0.000 1.040 314 F HN 0.003 nan 8.300 nan 0.000 0.498 315 L N -0.827 120.044 121.223 -0.586 0.000 2.012 315 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 315 L C 2.492 178.617 176.870 -1.242 0.000 1.073 315 L CA 1.747 56.093 54.840 -0.824 0.000 0.748 315 L CB -1.068 40.596 42.059 -0.658 0.000 0.891 315 L HN 0.097 nan 8.230 nan 0.000 0.431 316 T N -0.990 113.037 114.554 -0.878 0.000 2.720 316 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 316 T C 1.887 176.372 174.700 -0.358 0.000 1.037 316 T CA 1.460 63.211 62.100 -0.582 0.000 1.144 316 T CB -0.073 68.607 68.868 -0.312 0.000 0.864 316 T HN 0.392 nan 8.240 nan 0.000 0.444 317 Q N -0.723 118.872 119.800 -0.342 0.000 2.123 317 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 317 Q C 2.016 178.007 176.000 -0.014 0.000 0.966 317 Q CA 1.150 56.855 55.803 -0.163 0.000 0.845 317 Q CB -0.133 28.529 28.738 -0.125 0.000 0.907 317 Q HN 0.569 nan 8.270 nan 0.000 0.439 318 Y N -0.763 119.369 120.300 -0.281 0.000 2.242 318 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 318 Y C 1.940 177.600 175.900 -0.401 0.000 1.137 318 Y CA 0.127 57.963 58.100 -0.439 0.000 1.181 318 Y CB -0.634 37.478 38.460 -0.579 0.000 0.989 318 Y HN 0.098 nan 8.280 nan 0.000 0.527 319 F N 0.005 119.822 119.950 -0.223 0.000 2.192 319 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 319 F C 2.132 177.932 175.800 -0.000 0.000 1.079 319 F CA 0.568 58.502 58.000 -0.109 0.000 1.303 319 F CB -1.546 37.457 39.000 0.005 0.000 1.024 319 F HN 0.056 nan 8.300 nan 0.000 0.494 320 L N -1.040 120.312 121.223 0.216 0.000 2.450 320 L HA -0.212 4.128 4.340 -0.000 0.000 0.224 320 L C 1.935 178.818 176.870 0.023 0.000 1.149 320 L CA 1.012 55.925 54.840 0.123 0.000 0.816 320 L CB -0.757 41.353 42.059 0.085 0.000 0.932 320 L HN 0.280 nan 8.230 nan 0.000 0.449 321 H N -0.480 118.592 119.070 0.004 0.000 2.539 321 H HA 0.144 4.700 4.556 -0.000 0.000 0.269 321 H C 0.404 175.773 175.328 0.068 0.000 0.980 321 H CA -0.168 55.875 56.048 -0.007 0.000 1.152 321 H CB 0.357 30.055 29.762 -0.106 0.000 1.407 321 H HN 0.480 nan 8.280 nan 0.000 0.564 322 Q N 1.565 121.494 119.800 0.216 0.000 2.332 322 Q HA 0.077 4.417 4.340 -0.000 0.000 0.263 322 Q C -0.068 175.998 176.000 0.110 0.000 0.979 322 Q CA 0.186 56.123 55.803 0.224 0.000 0.885 322 Q CB 1.047 29.913 28.738 0.213 0.000 1.218 322 Q HN 0.150 nan 8.270 nan 0.000 0.405 323 Q N 3.967 123.821 119.800 0.089 0.000 2.333 323 Q HA 0.314 4.654 4.340 -0.000 0.000 0.268 323 Q C -2.235 173.785 176.000 0.033 0.000 1.007 323 Q CA -1.883 53.947 55.803 0.046 0.000 0.810 323 Q CB 0.882 29.640 28.738 0.033 0.000 1.264 323 Q HN 0.392 nan 8.270 nan 0.000 0.452 324 P HA 0.003 nan 4.420 nan 0.000 0.273 324 P C -0.867 176.448 177.300 0.025 0.000 1.237 324 P CA -0.170 62.941 63.100 0.018 0.000 0.813 324 P CB 0.344 32.048 31.700 0.006 0.000 0.930 325 A N 1.158 123.989 122.820 0.019 0.000 2.425 325 A HA 0.243 4.563 4.320 -0.000 0.000 0.249 325 A C 0.497 178.066 177.584 -0.026 0.000 1.084 325 A CA -0.234 51.809 52.037 0.010 0.000 0.781 325 A CB -0.410 18.595 19.000 0.009 0.000 1.019 325 A HN 0.696 nan 8.150 nan 0.000 0.490 326 N N 1.588 120.254 118.700 -0.057 0.000 2.461 326 N HA 0.166 4.906 4.740 -0.000 0.000 0.284 326 N C 0.390 175.797 175.510 -0.172 0.000 1.049 326 N CA -0.538 52.455 53.050 -0.094 0.000 0.889 326 N CB 1.402 39.848 38.487 -0.068 0.000 1.365 326 N HN 0.476 nan 8.380 nan 0.000 0.499 327 C N 2.946 122.109 119.300 -0.229 0.000 2.435 327 C HA -0.008 4.451 4.460 -0.000 0.000 0.279 327 C C 2.314 177.038 174.990 -0.444 0.000 1.321 327 C CA 0.537 59.315 59.018 -0.402 0.000 1.752 327 C CB -0.444 26.887 27.740 -0.683 0.000 1.959 327 C HN 0.721 nan 8.230 nan 0.000 0.500 328 K N 0.652 120.870 120.400 -0.303 0.000 2.057 328 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 328 K C 1.940 178.488 176.600 -0.087 0.000 1.050 328 K CA 1.134 57.330 56.287 -0.153 0.000 0.935 328 K CB -0.263 32.194 32.500 -0.071 0.000 0.715 328 K HN 0.317 nan 8.250 nan 0.000 0.439 329 V N 1.954 121.802 119.914 -0.111 0.000 2.255 329 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 329 V C 2.033 178.051 176.094 -0.125 0.000 1.051 329 V CA 1.883 64.129 62.300 -0.089 0.000 1.018 329 V CB -0.455 31.316 31.823 -0.086 0.000 0.641 329 V HN 0.360 nan 8.190 nan 0.000 0.445 330 E N 0.250 120.241 120.200 -0.348 0.000 2.023 330 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 330 E C 2.405 178.999 176.600 -0.010 0.000 1.003 330 E CA 1.820 57.826 56.400 -0.656 0.000 0.809 330 E CB -0.329 28.947 29.700 -0.706 0.000 0.755 330 E HN 0.532 nan 8.360 nan 0.000 0.449 331 S N 1.034 116.808 115.700 0.122 0.000 2.382 331 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 331 S C 1.938 176.721 174.600 0.306 0.000 1.027 331 S CA 0.733 59.156 58.200 0.371 0.000 0.991 331 S CB -0.191 63.316 63.200 0.511 0.000 0.823 331 S HN 0.134 nan 8.310 nan 0.000 0.469 332 L N 1.763 123.089 121.223 0.171 0.000 2.093 332 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 332 L C 2.288 179.235 176.870 0.129 0.000 1.085 332 L CA 1.584 56.505 54.840 0.135 0.000 0.755 332 L CB -0.930 41.175 42.059 0.077 0.000 0.904 332 L HN 0.230 nan 8.230 nan 0.000 0.435 333 A N -0.633 122.301 122.820 0.190 0.000 1.930 333 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 333 A C 2.258 179.973 177.584 0.219 0.000 1.175 333 A CA 1.953 54.150 52.037 0.266 0.000 0.627 333 A CB -0.511 18.828 19.000 0.566 0.000 0.815 333 A HN 0.510 nan 8.150 nan 0.000 0.443 334 M N -1.833 117.942 119.600 0.293 0.000 2.080 334 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 334 M C 2.193 178.443 176.300 -0.084 0.000 1.068 334 M CA 1.925 57.350 55.300 0.207 0.000 1.109 334 M CB -0.605 32.226 32.600 0.386 0.000 1.342 334 M HN 0.558 nan 8.290 nan 0.000 0.405 335 F N 1.675 121.287 119.950 -0.563 0.000 2.095 335 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 335 F C 1.898 177.377 175.800 -0.536 0.000 1.104 335 F CA 1.671 59.042 58.000 -1.050 0.000 1.232 335 F CB -0.547 37.900 39.000 -0.923 0.000 0.987 335 F HN -0.025 nan 8.300 nan 0.000 0.475 336 L N -0.056 120.824 121.223 -0.572 0.000 2.056 336 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 336 L C 2.855 179.467 176.870 -0.429 0.000 1.078 336 L CA 1.297 55.775 54.840 -0.604 0.000 0.749 336 L CB -1.636 40.195 42.059 -0.379 0.000 0.901 336 L HN 0.347 nan 8.230 nan 0.000 0.433 337 G N -0.596 108.066 108.800 -0.231 0.000 2.418 337 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 337 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 337 G C 1.481 176.310 174.900 -0.119 0.000 1.158 337 G CA 0.692 45.725 45.100 -0.111 0.000 0.771 337 G HN 0.374 nan 8.290 nan 0.000 0.545 338 E N -0.213 119.885 120.200 -0.170 0.000 2.077 338 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 338 E C 2.584 178.988 176.600 -0.328 0.000 0.989 338 E CA 0.389 56.655 56.400 -0.224 0.000 0.800 338 E CB -0.175 29.407 29.700 -0.196 0.000 0.746 338 E HN 0.407 nan 8.360 nan 0.000 0.452 339 L N 0.745 121.682 121.223 -0.477 0.000 2.127 339 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 339 L C 2.596 179.216 176.870 -0.416 0.000 1.089 339 L CA 1.407 55.964 54.840 -0.472 0.000 0.757 339 L CB -0.543 41.156 42.059 -0.601 0.000 0.899 339 L HN 0.249 nan 8.230 nan 0.000 0.434 340 S N -0.425 114.963 115.700 -0.521 0.000 2.481 340 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 340 S C 1.862 176.302 174.600 -0.267 0.000 0.996 340 S CA 0.499 58.264 58.200 -0.725 0.000 0.942 340 S CB -0.441 62.214 63.200 -0.908 0.000 0.768 340 S HN 0.393 nan 8.310 nan 0.000 0.520 341 L N 0.734 121.838 121.223 -0.198 0.000 2.131 341 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 341 L C 2.470 179.316 176.870 -0.040 0.000 1.092 341 L CA 0.871 55.643 54.840 -0.113 0.000 0.759 341 L CB -0.572 41.365 42.059 -0.202 0.000 0.903 341 L HN 0.319 nan 8.230 nan 0.000 0.435 342 I N -0.559 119.972 120.570 -0.064 0.000 2.252 342 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 342 I C 0.328 176.497 176.117 0.086 0.000 1.102 342 I CA 1.246 62.544 61.300 -0.003 0.000 1.385 342 I CB -0.648 37.299 38.000 -0.087 0.000 1.064 342 I HN 0.202 nan 8.210 nan 0.000 0.414 343 D N 1.291 121.778 120.400 0.144 0.000 2.454 343 D HA 0.357 4.997 4.640 -0.000 0.000 0.225 343 D C 1.099 177.520 176.300 0.202 0.000 1.081 343 D CA -0.004 54.124 54.000 0.213 0.000 0.864 343 D CB 1.873 42.867 40.800 0.324 0.000 1.040 343 D HN 0.025 nan 8.370 nan 0.000 0.517 344 A N 2.422 125.300 122.820 0.097 0.000 1.972 344 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 344 A C 1.025 178.593 177.584 -0.028 0.000 1.169 344 A CA 1.014 53.072 52.037 0.035 0.000 0.635 344 A CB 0.069 19.043 19.000 -0.043 0.000 0.810 344 A HN 0.370 nan 8.150 nan 0.000 0.446 345 D N -1.100 119.275 120.400 -0.041 0.000 2.473 345 D HA 0.365 5.005 4.640 -0.000 0.000 0.226 345 D C -2.113 174.105 176.300 -0.136 0.000 1.089 345 D CA -1.949 51.986 54.000 -0.107 0.000 0.883 345 D CB 1.439 42.178 40.800 -0.101 0.000 1.029 345 D HN 0.146 nan 8.370 nan 0.000 0.517 346 P HA 0.079 nan 4.420 nan 0.000 0.295 346 P C 0.722 177.784 177.300 -0.396 0.000 1.274 346 P CA -0.018 62.850 63.100 -0.387 0.000 0.943 346 P CB 0.308 31.765 31.700 -0.405 0.000 1.462 347 Y N 0.084 120.412 120.300 0.048 0.000 2.421 347 Y HA -0.056 4.493 4.550 -0.000 0.000 0.292 347 Y C 2.105 178.025 175.900 0.034 0.000 1.136 347 Y CA 0.556 58.729 58.100 0.122 0.000 1.255 347 Y CB -1.252 37.279 38.460 0.120 0.000 0.991 347 Y HN -0.167 nan 8.280 nan 0.000 0.552 348 L N 0.361 121.615 121.223 0.052 0.000 2.349 348 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 348 L C 1.941 178.766 176.870 -0.076 0.000 1.130 348 L CA 1.542 56.390 54.840 0.013 0.000 0.791 348 L CB -0.608 41.446 42.059 -0.009 0.000 0.918 348 L HN 0.128 nan 8.230 nan 0.000 0.444 349 K N -1.880 118.373 120.400 -0.246 0.000 2.288 349 K HA -0.056 4.263 4.320 -0.000 0.000 0.201 349 K C -0.316 176.083 176.600 -0.335 0.000 1.048 349 K CA 0.471 56.535 56.287 -0.372 0.000 0.956 349 K CB 0.079 32.162 32.500 -0.695 0.000 0.746 349 K HN 0.110 nan 8.250 nan 0.000 0.461 350 Y N 0.585 120.882 120.300 -0.005 0.000 2.361 350 Y HA 0.273 4.823 4.550 -0.000 0.000 0.332 350 Y C 0.388 176.285 175.900 -0.005 0.000 1.101 350 Y CA -1.133 56.957 58.100 -0.017 0.000 1.137 350 Y CB 0.738 39.203 38.460 0.009 0.000 1.207 350 Y HN -0.189 nan 8.280 nan 0.000 0.463 351 L N 4.923 126.220 121.223 0.124 0.000 2.452 351 L HA 0.142 4.482 4.340 -0.000 0.000 0.267 351 L C -1.316 175.570 176.870 0.025 0.000 1.188 351 L CA -1.548 53.322 54.840 0.050 0.000 0.821 351 L CB 0.653 42.714 42.059 0.002 0.000 1.102 351 L HN 0.469 nan 8.230 nan 0.000 0.470 352 P HA -0.215 nan 4.420 nan 0.000 0.216 352 P C 1.570 178.796 177.300 -0.124 0.000 1.154 352 P CA 1.657 64.782 63.100 0.042 0.000 0.865 352 P CB 0.085 31.892 31.700 0.179 0.000 0.789 353 S N -1.339 114.059 115.700 -0.503 0.000 2.368 353 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 353 S C 2.012 176.556 174.600 -0.094 0.000 1.030 353 S CA 1.473 59.220 58.200 -0.755 0.000 0.999 353 S CB -1.717 60.864 63.200 -1.031 0.000 0.844 353 S HN -0.027 nan 8.310 nan 0.000 0.459 354 V N 2.205 122.010 119.914 -0.182 0.000 2.358 354 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 354 V C 2.463 178.436 176.094 -0.202 0.000 1.047 354 V CA 1.673 63.772 62.300 -0.336 0.000 1.035 354 V CB -0.753 30.855 31.823 -0.359 0.000 0.658 354 V HN 0.490 nan 8.190 nan 0.000 0.452 355 I N 0.534 121.046 120.570 -0.097 0.000 2.179 355 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 355 I C 2.706 178.833 176.117 0.016 0.000 1.088 355 I CA 1.473 62.740 61.300 -0.055 0.000 1.357 355 I CB -0.643 37.362 38.000 0.008 0.000 1.051 355 I HN 0.286 nan 8.210 nan 0.000 0.409 356 A N 1.073 123.940 122.820 0.078 0.000 1.908 356 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 356 A C 2.436 180.299 177.584 0.464 0.000 1.181 356 A CA 2.017 54.177 52.037 0.205 0.000 0.627 356 A CB -1.449 17.600 19.000 0.082 0.000 0.818 356 A HN 0.472 nan 8.150 nan 0.000 0.445 357 G N -0.606 108.460 108.800 0.443 0.000 2.421 357 G HA2 0.006 3.966 3.960 -0.000 0.000 0.216 357 G HA3 0.006 3.966 3.960 -0.000 0.000 0.216 357 G C 1.765 176.693 174.900 0.047 0.000 1.171 357 G CA 1.496 46.726 45.100 0.217 0.000 0.775 357 G HN 0.807 nan 8.290 nan 0.000 0.543 358 A N 1.210 123.987 122.820 -0.072 0.000 1.877 358 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 358 A C 2.827 180.476 177.584 0.108 0.000 1.186 358 A CA 2.349 54.361 52.037 -0.041 0.000 0.620 358 A CB -0.849 18.070 19.000 -0.135 0.000 0.822 358 A HN 0.810 nan 8.150 nan 0.000 0.443 359 A N -1.327 121.569 122.820 0.127 0.000 1.933 359 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 359 A C 2.037 179.794 177.584 0.288 0.000 1.175 359 A CA 1.644 53.763 52.037 0.138 0.000 0.628 359 A CB -0.685 18.369 19.000 0.091 0.000 0.814 359 A HN 0.661 nan 8.150 nan 0.000 0.444 360 F N 0.279 120.426 119.950 0.330 0.000 2.102 360 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 360 F C 2.191 178.218 175.800 0.377 0.000 1.105 360 F CA 2.140 60.402 58.000 0.437 0.000 1.239 360 F CB -0.766 38.609 39.000 0.626 0.000 0.991 360 F HN 0.510 nan 8.300 nan 0.000 0.474 361 H N -0.275 118.930 119.070 0.224 0.000 2.293 361 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 361 H C 2.133 177.484 175.328 0.038 0.000 1.082 361 H CA 2.352 58.456 56.048 0.093 0.000 1.308 361 H CB -0.670 29.169 29.762 0.129 0.000 1.375 361 H HN 0.292 nan 8.280 nan 0.000 0.495 362 L N 0.584 121.823 121.223 0.028 0.000 2.012 362 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 362 L C 2.500 179.374 176.870 0.007 0.000 1.073 362 L CA 2.120 56.973 54.840 0.022 0.000 0.748 362 L CB -1.422 40.706 42.059 0.116 0.000 0.891 362 L HN 0.455 nan 8.230 nan 0.000 0.431 363 A N -0.887 121.927 122.820 -0.010 0.000 1.877 363 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 363 A C 2.244 179.775 177.584 -0.089 0.000 1.186 363 A CA 1.976 54.005 52.037 -0.013 0.000 0.620 363 A CB -1.044 17.977 19.000 0.035 0.000 0.822 363 A HN 0.456 nan 8.150 nan 0.000 0.443 364 L N -1.755 119.333 121.223 -0.225 0.000 1.994 364 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 364 L C 2.332 179.102 176.870 -0.166 0.000 1.071 364 L CA 2.364 57.045 54.840 -0.265 0.000 0.745 364 L CB -1.046 40.715 42.059 -0.497 0.000 0.892 364 L HN 0.530 nan 8.230 nan 0.000 0.431 365 Y N -0.029 120.069 120.300 -0.336 0.000 2.181 365 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 365 Y C 2.444 178.271 175.900 -0.121 0.000 1.146 365 Y CA 2.296 60.240 58.100 -0.259 0.000 1.164 365 Y CB -0.686 37.525 38.460 -0.415 0.000 0.982 365 Y HN 0.231 nan 8.280 nan 0.000 0.515 366 T N -0.582 113.907 114.554 -0.108 0.000 2.708 366 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 366 T C 2.007 176.637 174.700 -0.115 0.000 1.037 366 T CA 1.867 63.920 62.100 -0.078 0.000 1.146 366 T CB -0.679 68.275 68.868 0.145 0.000 0.865 366 T HN 0.191 nan 8.240 nan 0.000 0.435 367 V N 1.644 121.505 119.914 -0.087 0.000 2.331 367 V HA -0.064 4.056 4.120 -0.000 0.000 0.242 367 V C 2.829 178.859 176.094 -0.107 0.000 1.034 367 V CA 1.978 64.231 62.300 -0.078 0.000 1.027 367 V CB -0.856 30.933 31.823 -0.056 0.000 0.667 367 V HN 0.691 nan 8.190 nan 0.000 0.457 368 T N -3.492 110.988 114.554 -0.123 0.000 3.022 368 T HA 0.361 4.711 4.350 -0.000 0.000 0.250 368 T C 1.598 176.223 174.700 -0.124 0.000 1.060 368 T CA 1.083 63.121 62.100 -0.103 0.000 1.013 368 T CB 0.907 69.731 68.868 -0.073 0.000 0.982 368 T HN 0.930 nan 8.240 nan 0.000 0.508 369 G N 1.136 109.808 108.800 -0.212 0.000 2.225 369 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 369 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 369 G C 0.028 174.950 174.900 0.038 0.000 0.988 369 G CA 0.259 45.238 45.100 -0.202 0.000 0.625 369 G HN 0.689 nan 8.290 nan 0.000 0.527 370 Q N 0.360 120.174 119.800 0.023 0.000 2.396 370 Q HA 0.647 4.987 4.340 -0.000 0.000 0.221 370 Q C 0.092 176.165 176.000 0.122 0.000 1.025 370 Q CA 0.294 56.140 55.803 0.071 0.000 0.946 370 Q CB 1.025 29.774 28.738 0.019 0.000 1.224 370 Q HN 0.276 nan 8.270 nan 0.000 0.539 371 S N -0.228 115.571 115.700 0.165 0.000 2.638 371 S HA 0.257 4.727 4.470 -0.000 0.000 0.302 371 S C -1.300 173.515 174.600 0.358 0.000 1.096 371 S CA -0.803 57.585 58.200 0.313 0.000 0.953 371 S CB 0.756 64.145 63.200 0.315 0.000 1.107 371 S HN 0.616 nan 8.310 nan 0.000 0.503 372 W N 5.643 127.161 121.300 0.364 0.000 2.568 372 W HA -0.030 4.630 4.660 -0.000 0.000 0.343 372 W C -2.581 174.019 176.519 0.134 0.000 1.097 372 W CA -0.429 57.041 57.345 0.208 0.000 1.171 372 W CB 0.025 29.535 29.460 0.084 0.000 1.142 372 W HN 0.347 nan 8.180 nan 0.000 0.569 373 P HA -0.044 nan 4.420 nan 0.000 0.274 373 P C 0.327 177.466 177.300 -0.269 0.000 1.231 373 P CA 0.260 63.265 63.100 -0.159 0.000 0.790 373 P CB 1.074 32.728 31.700 -0.077 0.000 0.951 374 E N 2.215 122.364 120.200 -0.085 0.000 2.118 374 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 374 E C 1.682 178.239 176.600 -0.072 0.000 0.992 374 E CA 2.277 58.651 56.400 -0.042 0.000 0.804 374 E CB -0.875 28.829 29.700 0.007 0.000 0.741 374 E HN 0.400 nan 8.360 nan 0.000 0.458 375 S N -0.151 115.513 115.700 -0.060 0.000 2.442 375 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 375 S C 1.937 176.448 174.600 -0.149 0.000 1.007 375 S CA 1.071 59.271 58.200 0.000 0.000 0.965 375 S CB -0.399 62.887 63.200 0.143 0.000 0.773 375 S HN 0.381 nan 8.310 nan 0.000 0.504 376 L N 0.169 121.122 121.223 -0.450 0.000 2.446 376 L HA 0.294 4.634 4.340 -0.000 0.000 0.219 376 L C 2.200 178.875 176.870 -0.324 0.000 1.116 376 L CA 0.281 54.676 54.840 -0.741 0.000 0.844 376 L CB -0.272 40.878 42.059 -1.515 0.000 0.970 376 L HN 0.312 nan 8.230 nan 0.000 0.457 377 I N -0.416 120.075 120.570 -0.133 0.000 2.286 377 I HA -0.242 3.927 4.170 -0.000 0.000 0.245 377 I C 2.594 178.723 176.117 0.019 0.000 1.104 377 I CA 1.128 62.505 61.300 0.128 0.000 1.397 377 I CB -0.236 37.849 38.000 0.141 0.000 1.072 377 I HN 0.195 nan 8.210 nan 0.000 0.417 378 R N 0.808 121.294 120.500 -0.024 0.000 2.081 378 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 378 R C 2.364 178.642 176.300 -0.036 0.000 1.131 378 R CA 1.362 57.453 56.100 -0.015 0.000 0.960 378 R CB -0.302 29.996 30.300 -0.003 0.000 0.856 378 R HN 0.308 nan 8.270 nan 0.000 0.436 379 K N 0.329 120.673 120.400 -0.094 0.000 2.025 379 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 379 K C 2.005 178.524 176.600 -0.134 0.000 1.049 379 K CA 1.991 58.195 56.287 -0.138 0.000 0.933 379 K CB 0.029 32.373 32.500 -0.261 0.000 0.714 379 K HN 0.293 nan 8.250 nan 0.000 0.438 380 T N -4.321 110.147 114.554 -0.143 0.000 3.033 380 T HA 0.213 4.563 4.350 -0.000 0.000 0.248 380 T C 1.470 175.986 174.700 -0.306 0.000 1.040 380 T CA 0.849 62.845 62.100 -0.172 0.000 1.133 380 T CB 0.395 69.130 68.868 -0.221 0.000 0.895 380 T HN 0.410 nan 8.240 nan 0.000 0.465 381 G N 0.447 109.167 108.800 -0.134 0.000 2.195 381 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 381 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 381 G C -0.225 174.688 174.900 0.022 0.000 0.984 381 G CA 0.025 45.082 45.100 -0.070 0.000 0.633 381 G HN 0.573 nan 8.290 nan 0.000 0.525 382 Y N 2.012 122.376 120.300 0.106 0.000 2.299 382 Y HA 0.622 5.172 4.550 -0.000 0.000 0.326 382 Y C 1.213 177.116 175.900 0.004 0.000 1.164 382 Y CA -0.524 57.566 58.100 -0.015 0.000 1.234 382 Y CB 1.293 39.656 38.460 -0.160 0.000 1.219 382 Y HN 0.351 nan 8.280 nan 0.000 0.497 383 T N -1.160 113.420 114.554 0.043 0.000 2.910 383 T HA 0.339 4.689 4.350 -0.000 0.000 0.287 383 T C 0.671 175.211 174.700 -0.266 0.000 1.050 383 T CA -0.827 61.264 62.100 -0.015 0.000 1.011 383 T CB 1.139 70.020 68.868 0.021 0.000 1.195 383 T HN 0.303 nan 8.240 nan 0.000 0.540 384 L N 0.556 121.632 121.223 -0.245 0.000 2.083 384 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 384 L C 2.628 179.340 176.870 -0.263 0.000 1.083 384 L CA 1.761 56.390 54.840 -0.351 0.000 0.752 384 L CB -1.427 40.464 42.059 -0.279 0.000 0.899 384 L HN 0.894 nan 8.230 nan 0.000 0.433 385 E N -0.443 119.660 120.200 -0.162 0.000 2.051 385 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 385 E C 2.421 178.937 176.600 -0.141 0.000 0.991 385 E CA 1.621 57.945 56.400 -0.126 0.000 0.799 385 E CB -0.207 29.449 29.700 -0.073 0.000 0.748 385 E HN 0.553 nan 8.360 nan 0.000 0.449 386 S N -0.401 115.213 115.700 -0.144 0.000 2.406 386 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 386 S C 2.062 176.499 174.600 -0.272 0.000 1.020 386 S CA 0.888 58.994 58.200 -0.156 0.000 0.965 386 S CB -0.462 62.690 63.200 -0.080 0.000 0.798 386 S HN 0.324 nan 8.310 nan 0.000 0.488 387 L N 0.921 121.920 121.223 -0.374 0.000 2.376 387 L HA 0.094 4.434 4.340 -0.000 0.000 0.219 387 L C 2.682 179.349 176.870 -0.338 0.000 1.133 387 L CA 0.777 55.347 54.840 -0.450 0.000 0.816 387 L CB -0.476 41.224 42.059 -0.598 0.000 0.933 387 L HN 0.354 nan 8.230 nan 0.000 0.449 388 K N 0.862 121.107 120.400 -0.259 0.000 2.032 388 K HA -0.221 4.099 4.320 -0.000 0.000 0.218 388 K C -0.459 176.052 176.600 -0.149 0.000 1.054 388 K CA 2.141 58.315 56.287 -0.188 0.000 0.941 388 K CB -0.825 31.591 32.500 -0.139 0.000 0.720 388 K HN 0.176 nan 8.250 nan 0.000 0.449 389 P HA -0.180 nan 4.420 nan 0.000 0.215 389 P C 1.597 178.815 177.300 -0.137 0.000 1.157 389 P CA 1.168 64.242 63.100 -0.043 0.000 0.868 389 P CB -0.194 31.544 31.700 0.065 0.000 0.788 390 C N -0.881 118.139 119.300 -0.467 0.000 2.413 390 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 390 C C 2.578 177.387 174.990 -0.302 0.000 1.228 390 C CA 0.636 59.143 59.018 -0.852 0.000 1.731 390 C CB -1.957 25.183 27.740 -1.000 0.000 2.042 390 C HN 0.088 nan 8.230 nan 0.000 0.468 391 L N 0.876 121.961 121.223 -0.230 0.000 2.043 391 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 391 L C 2.429 179.307 176.870 0.014 0.000 1.075 391 L CA 2.079 56.865 54.840 -0.090 0.000 0.752 391 L CB -1.042 40.939 42.059 -0.130 0.000 0.891 391 L HN 0.343 nan 8.230 nan 0.000 0.432 392 M N -1.366 118.233 119.600 -0.002 0.000 2.175 392 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 392 M C 1.883 178.247 176.300 0.107 0.000 1.063 392 M CA 1.209 56.551 55.300 0.071 0.000 1.119 392 M CB -1.250 31.373 32.600 0.037 0.000 1.377 392 M HN 0.203 nan 8.290 nan 0.000 0.415 393 D N 0.477 120.922 120.400 0.075 0.000 2.084 393 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 393 D C 2.098 178.536 176.300 0.230 0.000 0.985 393 D CA 0.992 55.054 54.000 0.102 0.000 0.826 393 D CB -0.263 40.559 40.800 0.037 0.000 0.978 393 D HN 0.172 nan 8.370 nan 0.000 0.456 394 L N 0.651 122.024 121.223 0.250 0.000 2.131 394 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 394 L C 2.213 179.235 176.870 0.253 0.000 1.092 394 L CA 1.650 56.633 54.840 0.238 0.000 0.759 394 L CB -0.658 41.458 42.059 0.096 0.000 0.903 394 L HN 0.096 nan 8.230 nan 0.000 0.435 395 H N -1.077 118.079 119.070 0.143 0.000 2.319 395 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 395 H C 2.149 177.573 175.328 0.161 0.000 1.092 395 H CA 1.887 58.038 56.048 0.171 0.000 1.302 395 H CB 0.090 29.921 29.762 0.115 0.000 1.373 395 H HN 0.298 nan 8.280 nan 0.000 0.497 396 Q N -0.356 119.480 119.800 0.061 0.000 2.084 396 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 396 Q C 2.434 178.471 176.000 0.061 0.000 0.978 396 Q CA 1.773 57.564 55.803 -0.020 0.000 0.844 396 Q CB -0.758 27.992 28.738 0.020 0.000 0.898 396 Q HN 0.508 nan 8.270 nan 0.000 0.426 397 T N 0.704 115.350 114.554 0.153 0.000 2.746 397 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 397 T C 1.498 176.298 174.700 0.167 0.000 1.039 397 T CA 1.284 63.483 62.100 0.165 0.000 1.142 397 T CB -0.377 68.604 68.868 0.189 0.000 0.866 397 T HN 0.256 nan 8.240 nan 0.000 0.444 398 Y N 1.680 121.993 120.300 0.021 0.000 2.145 398 Y HA -0.022 4.528 4.550 -0.000 0.000 0.286 398 Y C 2.096 178.026 175.900 0.050 0.000 1.145 398 Y CA 0.698 58.824 58.100 0.044 0.000 1.148 398 Y CB -0.947 37.581 38.460 0.112 0.000 0.981 398 Y HN 0.159 nan 8.280 nan 0.000 0.507 399 L N -0.079 121.139 121.223 -0.009 0.000 2.042 399 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 399 L C 2.139 178.996 176.870 -0.022 0.000 1.076 399 L CA 1.846 56.608 54.840 -0.130 0.000 0.749 399 L CB -0.402 41.527 42.059 -0.217 0.000 0.893 399 L HN 0.100 nan 8.230 nan 0.000 0.432 400 K N -0.545 119.875 120.400 0.034 0.000 2.444 400 K HA 0.114 4.433 4.320 -0.000 0.000 0.193 400 K C 1.951 178.625 176.600 0.124 0.000 1.024 400 K CA 0.415 56.742 56.287 0.067 0.000 1.077 400 K CB 0.169 32.713 32.500 0.075 0.000 0.833 400 K HN 0.215 nan 8.250 nan 0.000 0.517 401 A N 2.581 125.491 122.820 0.151 0.000 1.917 401 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 401 A C -0.599 177.088 177.584 0.173 0.000 1.182 401 A CA 1.286 53.427 52.037 0.175 0.000 0.633 401 A CB -1.294 17.847 19.000 0.234 0.000 0.819 401 A HN 0.147 nan 8.150 nan 0.000 0.448 402 P HA -0.116 nan 4.420 nan 0.000 0.221 402 P C 1.027 178.392 177.300 0.108 0.000 1.145 402 P CA 1.296 64.467 63.100 0.118 0.000 0.795 402 P CB -0.005 31.746 31.700 0.085 0.000 0.775 403 Q N -2.725 117.140 119.800 0.108 0.000 2.402 403 Q HA 0.006 4.346 4.340 -0.000 0.000 0.206 403 Q C 0.959 177.027 176.000 0.112 0.000 0.919 403 Q CA 0.166 56.022 55.803 0.089 0.000 0.923 403 Q CB -0.597 28.175 28.738 0.057 0.000 1.048 403 Q HN 0.383 nan 8.270 nan 0.000 0.515 404 H N -0.110 118.991 119.070 0.051 0.000 2.972 404 H HA 0.048 4.604 4.556 -0.000 0.000 0.343 404 H C 0.879 176.236 175.328 0.049 0.000 1.054 404 H CA 0.743 56.821 56.048 0.049 0.000 1.412 404 H CB 1.092 30.887 29.762 0.055 0.000 1.385 404 H HN 0.248 nan 8.280 nan 0.000 0.600 405 A N 4.843 127.671 122.820 0.013 0.000 1.978 405 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 405 A C 1.020 178.737 177.584 0.221 0.000 1.170 405 A CA 1.002 53.091 52.037 0.087 0.000 0.636 405 A CB -0.046 18.949 19.000 -0.008 0.000 0.810 405 A HN 0.685 nan 8.150 nan 0.000 0.448 406 Q N -0.306 119.781 119.800 0.478 0.000 2.267 406 Q HA 0.444 4.784 4.340 -0.000 0.000 0.255 406 Q C 0.159 176.254 176.000 0.157 0.000 0.923 406 Q CA 0.133 56.093 55.803 0.261 0.000 0.925 406 Q CB 1.285 30.151 28.738 0.213 0.000 1.195 406 Q HN 0.350 nan 8.270 nan 0.000 0.417 407 Q N 0.485 120.357 119.800 0.119 0.000 2.103 407 Q HA 0.204 4.544 4.340 -0.000 0.000 0.219 407 Q C 0.519 176.583 176.000 0.106 0.000 0.784 407 Q CA 0.077 55.946 55.803 0.110 0.000 1.014 407 Q CB 0.945 29.750 28.738 0.112 0.000 1.183 407 Q HN 0.548 nan 8.270 nan 0.000 0.469 408 S N 0.737 116.495 115.700 0.095 0.000 2.402 408 S HA -0.020 4.449 4.470 -0.000 0.000 0.229 408 S C 1.914 176.586 174.600 0.120 0.000 1.021 408 S CA 0.789 59.046 58.200 0.095 0.000 0.974 408 S CB 0.039 63.288 63.200 0.081 0.000 0.800 408 S HN 0.323 nan 8.310 nan 0.000 0.484 409 I N 1.338 121.985 120.570 0.128 0.000 2.202 409 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 409 I C 2.628 178.975 176.117 0.384 0.000 1.091 409 I CA 1.120 62.554 61.300 0.224 0.000 1.368 409 I CB -0.268 37.781 38.000 0.081 0.000 1.058 409 I HN 0.159 nan 8.210 nan 0.000 0.410 410 R N 0.580 121.285 120.500 0.342 0.000 2.105 410 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 410 R C 2.184 178.589 176.300 0.176 0.000 1.135 410 R CA 1.205 57.496 56.100 0.319 0.000 0.967 410 R CB -0.318 30.130 30.300 0.245 0.000 0.861 410 R HN 0.402 nan 8.270 nan 0.000 0.442 411 E N 0.953 121.241 120.200 0.148 0.000 2.047 411 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 411 E C 1.833 178.490 176.600 0.096 0.000 0.987 411 E CA 1.028 57.488 56.400 0.100 0.000 0.799 411 E CB -0.195 29.554 29.700 0.081 0.000 0.752 411 E HN 0.332 nan 8.360 nan 0.000 0.449 412 K N 0.345 120.816 120.400 0.118 0.000 2.103 412 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 412 K C 1.454 178.059 176.600 0.007 0.000 1.048 412 K CA 1.138 57.461 56.287 0.061 0.000 0.930 412 K CB -0.186 32.337 32.500 0.038 0.000 0.716 412 K HN 0.077 nan 8.250 nan 0.000 0.444 413 Y N 1.048 121.350 120.300 0.002 0.000 2.477 413 Y HA 0.089 4.639 4.550 -0.000 0.000 0.303 413 Y C 1.291 177.161 175.900 -0.050 0.000 1.202 413 Y CA 0.413 58.480 58.100 -0.056 0.000 1.282 413 Y CB 0.353 38.662 38.460 -0.251 0.000 1.071 413 Y HN 0.051 nan 8.280 nan 0.000 0.510 414 K N -0.283 120.157 120.400 0.067 0.000 2.305 414 K HA -0.052 4.268 4.320 -0.000 0.000 0.199 414 K C 0.767 177.384 176.600 0.027 0.000 1.047 414 K CA 0.086 56.392 56.287 0.032 0.000 0.976 414 K CB 0.101 32.616 32.500 0.026 0.000 0.765 414 K HN 0.173 nan 8.250 nan 0.000 0.474 415 N N 0.786 119.509 118.700 0.037 0.000 2.453 415 N HA -0.050 4.690 4.740 -0.000 0.000 0.253 415 N C 0.816 176.277 175.510 -0.082 0.000 1.252 415 N CA 0.156 53.193 53.050 -0.022 0.000 0.917 415 N CB 1.111 39.571 38.487 -0.045 0.000 1.117 415 N HN 0.060 nan 8.380 nan 0.000 0.442 416 S N 2.319 117.935 115.700 -0.140 0.000 2.423 416 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 416 S C 1.668 176.031 174.600 -0.394 0.000 1.014 416 S CA 0.681 58.755 58.200 -0.211 0.000 0.965 416 S CB -0.046 63.057 63.200 -0.162 0.000 0.785 416 S HN 0.679 nan 8.310 nan 0.000 0.495 417 K N 0.598 120.745 120.400 -0.422 0.000 2.152 417 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 417 K C 0.217 176.327 176.600 -0.816 0.000 1.048 417 K CA 1.255 57.165 56.287 -0.628 0.000 0.933 417 K CB -0.177 31.885 32.500 -0.730 0.000 0.721 417 K HN 0.563 nan 8.250 nan 0.000 0.447 418 Y N -0.011 120.133 120.300 -0.260 0.000 2.720 418 Y HA 0.180 4.730 4.550 -0.000 0.000 0.277 418 Y C -0.537 175.396 175.900 0.055 0.000 1.144 418 Y CA -0.471 57.582 58.100 -0.078 0.000 1.221 418 Y CB -0.286 38.069 38.460 -0.174 0.000 1.163 418 Y HN 0.194 nan 8.280 nan 0.000 0.537 419 H N -1.349 117.759 119.070 0.063 0.000 2.822 419 H HA -0.192 4.364 4.556 -0.000 0.000 0.295 419 H C 1.775 177.129 175.328 0.044 0.000 1.151 419 H CA 0.737 56.810 56.048 0.041 0.000 1.151 419 H CB -1.520 28.268 29.762 0.043 0.000 1.343 419 H HN 0.591 nan 8.280 nan 0.000 0.382 420 G N -0.525 108.323 108.800 0.080 0.000 2.233 420 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.270 420 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.270 420 G C 1.330 176.257 174.900 0.045 0.000 1.011 420 G CA 1.171 46.303 45.100 0.054 0.000 0.762 420 G HN 1.207 nan 8.290 nan 0.000 0.511 421 V N -1.385 118.577 119.914 0.080 0.000 2.688 421 V HA -0.128 3.992 4.120 -0.000 0.000 0.256 421 V C 2.694 178.669 176.094 -0.199 0.000 1.084 421 V CA 2.678 64.977 62.300 -0.002 0.000 1.103 421 V CB -0.799 31.062 31.823 0.065 0.000 0.688 421 V HN 1.162 nan 8.190 nan 0.000 0.480 422 S N 1.507 116.988 115.700 -0.365 0.000 2.447 422 S HA 0.060 4.530 4.470 -0.000 0.000 0.233 422 S C 1.181 175.677 174.600 -0.173 0.000 1.006 422 S CA 1.146 58.978 58.200 -0.614 0.000 0.957 422 S CB -0.608 62.198 63.200 -0.656 0.000 0.773 422 S HN 0.584 nan 8.310 nan 0.000 0.507 423 L N 1.523 122.703 121.223 -0.071 0.000 3.034 423 L HA 0.519 4.859 4.340 -0.000 0.000 0.245 423 L C -0.081 176.799 176.870 0.016 0.000 1.295 423 L CA -0.184 54.652 54.840 -0.006 0.000 1.068 423 L CB -0.728 41.333 42.059 0.003 0.000 1.426 423 L HN 0.208 nan 8.230 nan 0.000 0.531 424 L N 0.387 121.631 121.223 0.034 0.000 2.439 424 L HA 0.145 4.485 4.340 -0.000 0.000 0.269 424 L C 0.461 177.377 176.870 0.077 0.000 1.179 424 L CA 0.151 55.030 54.840 0.065 0.000 0.828 424 L CB 0.465 42.585 42.059 0.101 0.000 1.106 424 L HN 0.384 nan 8.230 nan 0.000 0.467 425 N N 3.166 121.884 118.700 0.031 0.000 2.472 425 N HA 0.263 5.003 4.740 -0.000 0.000 0.277 425 N C -2.349 173.107 175.510 -0.090 0.000 1.081 425 N CA -1.254 51.778 53.050 -0.029 0.000 0.973 425 N CB 0.799 39.269 38.487 -0.029 0.000 1.105 425 N HN 0.406 nan 8.380 nan 0.000 0.470 426 P HA 0.130 nan 4.420 nan 0.000 0.271 426 P C -2.638 174.574 177.300 -0.146 0.000 1.218 426 P CA -1.058 61.701 63.100 -0.568 0.000 0.780 426 P CB 0.165 31.174 31.700 -1.151 0.000 0.901 427 P HA 0.067 nan 4.420 nan 0.000 0.271 427 P C 0.726 178.139 177.300 0.189 0.000 1.218 427 P CA 0.084 63.241 63.100 0.095 0.000 0.780 427 P CB 1.079 32.876 31.700 0.162 0.000 0.901 428 E N 1.079 121.360 120.200 0.135 0.000 2.107 428 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 428 E C 0.742 177.495 176.600 0.254 0.000 0.982 428 E CA 1.235 57.721 56.400 0.144 0.000 0.809 428 E CB -0.348 29.397 29.700 0.075 0.000 0.756 428 E HN 0.638 nan 8.360 nan 0.000 0.459 429 T N -2.405 112.275 114.554 0.211 0.000 2.883 429 T HA 0.541 4.891 4.350 -0.000 0.000 0.301 429 T C 0.570 175.308 174.700 0.065 0.000 1.158 429 T CA -0.805 61.393 62.100 0.162 0.000 1.007 429 T CB 1.382 70.312 68.868 0.103 0.000 1.186 429 T HN -0.049 nan 8.240 nan 0.000 0.499 430 L N 0.051 121.217 121.223 -0.095 0.000 2.664 430 L HA 0.291 4.631 4.340 -0.000 0.000 0.233 430 L C -0.054 176.650 176.870 -0.276 0.000 1.113 430 L CA -0.451 54.223 54.840 -0.277 0.000 0.896 430 L CB -0.524 41.339 42.059 -0.327 0.000 1.163 430 L HN 0.780 nan 8.230 nan 0.000 0.497 431 N N 1.585 120.223 118.700 -0.103 0.000 2.629 431 N HA -0.192 4.548 4.740 -0.000 0.000 0.278 431 N C -0.758 174.686 175.510 -0.109 0.000 1.102 431 N CA 0.690 53.698 53.050 -0.069 0.000 0.759 431 N CB -1.218 37.255 38.487 -0.023 0.000 0.911 431 N HN 0.264 nan 8.380 nan 0.000 0.553 432 L N 0.000 121.163 121.223 -0.101 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.776 54.840 -0.106 0.000 0.813 432 L CB 0.000 41.981 42.059 -0.129 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502