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 1h28_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 0.000 176.045 176.094 -0.082 0.000 1.182 175 V CA 0.000 62.356 62.300 0.094 0.000 1.235 175 V CB 0.000 31.914 31.823 0.152 0.000 1.184 176 P HA -0.050 nan 4.420 nan 0.000 0.229 176 P C 1.026 178.021 177.300 -0.509 0.000 1.150 176 P CA 1.514 63.993 63.100 -1.035 0.000 0.765 176 P CB 0.131 31.422 31.700 -0.681 0.000 0.783 177 D N -1.292 118.881 120.400 -0.379 0.000 2.144 177 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 177 D C 0.644 176.509 176.300 -0.724 0.000 0.984 177 D CA 1.477 55.140 54.000 -0.563 0.000 0.834 177 D CB -0.483 39.895 40.800 -0.703 0.000 0.955 177 D HN 0.402 nan 8.370 nan 0.000 0.465 178 Y N -0.649 119.648 120.300 -0.005 0.000 2.698 178 Y HA 0.203 4.753 4.550 -0.000 0.000 0.261 178 Y C 1.288 177.287 175.900 0.166 0.000 1.104 178 Y CA -0.597 57.542 58.100 0.064 0.000 1.145 178 Y CB 0.036 38.530 38.460 0.057 0.000 1.191 178 Y HN -0.157 nan 8.280 nan 0.000 0.564 179 H N 0.946 120.090 119.070 0.124 0.000 2.280 179 H HA -0.153 4.403 4.556 -0.000 0.000 0.294 179 H C 1.760 177.185 175.328 0.161 0.000 1.064 179 H CA 2.151 58.274 56.048 0.125 0.000 1.208 179 H CB 0.063 29.870 29.762 0.074 0.000 1.365 179 H HN 0.276 nan 8.280 nan 0.000 0.511 180 E N 0.463 120.834 120.200 0.284 0.000 2.085 180 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 180 E C 1.979 178.729 176.600 0.249 0.000 0.994 180 E CA 1.016 57.546 56.400 0.217 0.000 0.801 180 E CB -0.279 29.499 29.700 0.130 0.000 0.743 180 E HN 0.472 nan 8.360 nan 0.000 0.453 181 D N 0.488 121.031 120.400 0.237 0.000 2.117 181 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 181 D C 2.122 178.564 176.300 0.235 0.000 0.987 181 D CA 0.572 54.708 54.000 0.227 0.000 0.829 181 D CB -0.183 40.775 40.800 0.263 0.000 0.961 181 D HN 0.181 nan 8.370 nan 0.000 0.460 182 I N -0.085 120.635 120.570 0.250 0.000 2.163 182 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 182 I C 2.362 178.614 176.117 0.224 0.000 1.081 182 I CA 1.101 62.535 61.300 0.223 0.000 1.353 182 I CB -0.338 37.771 38.000 0.181 0.000 1.054 182 I HN 0.088 nan 8.210 nan 0.000 0.407 183 H N 0.700 119.850 119.070 0.134 0.000 2.321 183 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 183 H C 2.205 177.629 175.328 0.161 0.000 1.102 183 H CA 2.625 58.752 56.048 0.130 0.000 1.266 183 H CB -0.144 29.712 29.762 0.157 0.000 1.363 183 H HN 0.179 nan 8.280 nan 0.000 0.492 184 T N -0.146 114.570 114.554 0.270 0.000 2.668 184 T HA -0.207 4.143 4.350 -0.000 0.000 0.262 184 T C 1.523 176.307 174.700 0.139 0.000 1.045 184 T CA 1.406 63.624 62.100 0.198 0.000 1.152 184 T CB -0.840 68.155 68.868 0.212 0.000 0.864 184 T HN 0.430 nan 8.240 nan 0.000 0.419 185 Y N 2.201 122.540 120.300 0.066 0.000 2.040 185 Y HA -0.237 4.313 4.550 -0.000 0.000 0.275 185 Y C 2.119 178.036 175.900 0.027 0.000 1.171 185 Y CA 1.227 59.352 58.100 0.042 0.000 1.123 185 Y CB -0.951 37.529 38.460 0.032 0.000 0.963 185 Y HN 0.131 nan 8.280 nan 0.000 0.493 186 L N -0.127 121.007 121.223 -0.148 0.000 2.021 186 L HA -0.339 4.001 4.340 -0.000 0.000 0.215 186 L C 2.643 179.474 176.870 -0.066 0.000 1.074 186 L CA 1.786 56.487 54.840 -0.232 0.000 0.760 186 L CB -0.666 41.220 42.059 -0.289 0.000 0.889 186 L HN 0.190 nan 8.230 nan 0.000 0.433 187 R N 0.011 120.510 120.500 -0.001 0.000 2.371 187 R HA -0.191 4.148 4.340 -0.000 0.000 0.226 187 R C 1.750 178.049 176.300 -0.002 0.000 1.132 187 R CA 1.222 57.343 56.100 0.035 0.000 1.027 187 R CB -0.242 30.030 30.300 -0.047 0.000 0.848 187 R HN 0.582 nan 8.270 nan 0.000 0.479 188 E N -1.862 118.297 120.200 -0.068 0.000 2.421 188 E HA 0.065 4.415 4.350 -0.000 0.000 0.209 188 E C 1.543 178.072 176.600 -0.118 0.000 0.871 188 E CA -0.229 56.131 56.400 -0.066 0.000 1.064 188 E CB 0.343 30.011 29.700 -0.054 0.000 1.075 188 E HN 0.004 nan 8.360 nan 0.000 0.513 189 M N 1.543 121.004 119.600 -0.231 0.000 2.216 189 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 189 M C 1.972 178.227 176.300 -0.077 0.000 1.080 189 M CA 1.376 56.539 55.300 -0.230 0.000 1.153 189 M CB -0.708 31.631 32.600 -0.434 0.000 1.356 189 M HN 0.170 nan 8.290 nan 0.000 0.432 190 E N 0.333 120.525 120.200 -0.014 0.000 2.037 190 E HA -0.226 4.124 4.350 -0.000 0.000 0.214 190 E C 1.801 178.412 176.600 0.019 0.000 1.041 190 E CA 2.065 58.490 56.400 0.041 0.000 0.872 190 E CB -1.193 28.560 29.700 0.088 0.000 0.785 190 E HN 0.184 nan 8.360 nan 0.000 0.476 191 V N 1.800 121.722 119.914 0.014 0.000 2.353 191 V HA -0.364 3.756 4.120 -0.000 0.000 0.260 191 V C 2.502 178.600 176.094 0.007 0.000 1.091 191 V CA 2.625 64.933 62.300 0.013 0.000 1.088 191 V CB -0.670 31.160 31.823 0.011 0.000 0.672 191 V HN 0.312 nan 8.190 nan 0.000 0.455 192 K N -0.869 119.528 120.400 -0.004 0.000 2.005 192 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 192 K C 1.738 178.341 176.600 0.004 0.000 1.044 192 K CA 1.717 58.003 56.287 -0.002 0.000 0.942 192 K CB -0.268 32.227 32.500 -0.008 0.000 0.727 192 K HN 0.537 nan 8.250 nan 0.000 0.439 193 C N 2.081 121.385 119.300 0.007 0.000 2.507 193 C HA 0.136 4.596 4.460 -0.000 0.000 0.301 193 C C 0.761 175.770 174.990 0.031 0.000 1.351 193 C CA -0.765 58.265 59.018 0.020 0.000 1.650 193 C CB -1.882 25.875 27.740 0.028 0.000 1.676 193 C HN 0.252 nan 8.230 nan 0.000 0.594 194 K N 2.418 122.835 120.400 0.027 0.000 2.322 194 K HA 0.320 4.640 4.320 -0.000 0.000 0.283 194 K C -2.408 174.211 176.600 0.032 0.000 1.042 194 K CA -0.701 55.607 56.287 0.035 0.000 0.958 194 K CB 0.515 33.034 32.500 0.031 0.000 0.984 194 K HN 0.093 nan 8.250 nan 0.000 0.473 195 P HA 0.154 nan 4.420 nan 0.000 0.278 195 P C -1.648 175.697 177.300 0.075 0.000 1.266 195 P CA -0.745 62.385 63.100 0.049 0.000 0.807 195 P CB 0.602 32.349 31.700 0.078 0.000 1.094 196 K N 0.807 121.259 120.400 0.087 0.000 2.297 196 K HA 0.167 4.487 4.320 -0.000 0.000 0.286 196 K C 0.823 177.512 176.600 0.148 0.000 1.053 196 K CA -0.397 55.945 56.287 0.092 0.000 0.940 196 K CB 0.153 32.693 32.500 0.067 0.000 1.019 196 K HN 0.087 nan 8.250 nan 0.000 0.475 197 V N 4.294 124.243 119.914 0.060 0.000 2.239 197 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 197 V C 1.694 177.778 176.094 -0.016 0.000 1.037 197 V CA 2.216 64.519 62.300 0.005 0.000 1.012 197 V CB -0.858 30.938 31.823 -0.044 0.000 0.650 197 V HN 1.054 nan 8.190 nan 0.000 0.467 198 G N -0.814 107.974 108.800 -0.020 0.000 3.452 198 G HA2 0.044 4.004 3.960 -0.000 0.000 0.258 198 G HA3 0.044 4.004 3.960 -0.000 0.000 0.258 198 G C 0.781 175.675 174.900 -0.010 0.000 1.305 198 G CA 0.320 45.386 45.100 -0.056 0.000 1.514 198 G HN 0.751 nan 8.290 nan 0.000 0.593 199 Y N -0.380 119.908 120.300 -0.020 0.000 2.256 199 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 199 Y C 2.160 178.056 175.900 -0.007 0.000 1.155 199 Y CA 1.346 59.438 58.100 -0.013 0.000 1.203 199 Y CB -0.398 38.058 38.460 -0.007 0.000 0.980 199 Y HN 0.266 nan 8.280 nan 0.000 0.530 200 M N 1.910 121.395 119.600 -0.193 0.000 2.296 200 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 200 M C 2.075 178.364 176.300 -0.017 0.000 1.064 200 M CA 2.110 57.339 55.300 -0.118 0.000 1.109 200 M CB -0.494 31.917 32.600 -0.316 0.000 1.396 200 M HN 0.468 nan 8.290 nan 0.000 0.430 201 K N -0.330 120.051 120.400 -0.031 0.000 2.209 201 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 201 K C 1.333 177.941 176.600 0.012 0.000 1.048 201 K CA 1.439 57.717 56.287 -0.015 0.000 0.940 201 K CB -0.456 32.028 32.500 -0.027 0.000 0.729 201 K HN 0.268 nan 8.250 nan 0.000 0.451 202 K N 0.481 120.904 120.400 0.039 0.000 2.356 202 K HA 0.062 4.382 4.320 -0.000 0.000 0.195 202 K C 0.218 176.844 176.600 0.044 0.000 1.037 202 K CA 0.170 56.478 56.287 0.035 0.000 1.014 202 K CB 0.119 32.637 32.500 0.030 0.000 0.815 202 K HN 0.198 nan 8.250 nan 0.000 0.507 203 Q N 2.627 122.471 119.800 0.074 0.000 2.263 203 Q HA 0.041 4.381 4.340 -0.000 0.000 0.270 203 Q C -1.584 174.446 176.000 0.049 0.000 1.104 203 Q CA -0.999 54.850 55.803 0.077 0.000 0.909 203 Q CB 0.885 29.703 28.738 0.134 0.000 1.214 203 Q HN 0.073 nan 8.270 nan 0.000 0.400 204 P HA -0.066 nan 4.420 nan 0.000 0.229 204 P C 0.260 177.574 177.300 0.023 0.000 1.160 204 P CA 0.930 64.044 63.100 0.023 0.000 0.777 204 P CB 0.588 32.298 31.700 0.018 0.000 0.814 205 D N -0.729 119.690 120.400 0.032 0.000 2.527 205 D HA 0.180 4.820 4.640 -0.000 0.000 0.224 205 D C 0.581 176.902 176.300 0.035 0.000 1.217 205 D CA -0.247 53.770 54.000 0.029 0.000 0.819 205 D CB 0.316 41.134 40.800 0.030 0.000 1.061 205 D HN 0.171 nan 8.370 nan 0.000 0.515 206 I N -2.465 118.132 120.570 0.044 0.000 3.239 206 I HA 0.752 4.921 4.170 -0.000 0.000 0.314 206 I C -0.890 175.247 176.117 0.034 0.000 1.126 206 I CA -0.758 60.571 61.300 0.048 0.000 0.973 206 I CB 2.338 40.386 38.000 0.080 0.000 1.252 206 I HN -0.150 nan 8.210 nan 0.000 0.463 207 T N -1.412 113.156 114.554 0.024 0.000 2.883 207 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 207 T C 0.156 174.848 174.700 -0.014 0.000 1.158 207 T CA -0.820 61.278 62.100 -0.002 0.000 1.007 207 T CB 1.398 70.265 68.868 -0.002 0.000 1.186 207 T HN 0.621 nan 8.240 nan 0.000 0.499 208 N N 0.653 119.325 118.700 -0.046 0.000 2.348 208 N HA -0.080 4.659 4.740 -0.000 0.000 0.185 208 N C 1.823 177.331 175.510 -0.004 0.000 1.019 208 N CA 1.080 54.098 53.050 -0.053 0.000 0.880 208 N CB -0.420 38.023 38.487 -0.072 0.000 0.965 208 N HN 0.575 nan 8.380 nan 0.000 0.437 209 S N 0.611 116.312 115.700 0.002 0.000 2.345 209 S HA 0.053 4.523 4.470 -0.000 0.000 0.219 209 S C 1.867 176.489 174.600 0.037 0.000 1.031 209 S CA 0.790 59.001 58.200 0.018 0.000 0.984 209 S CB -0.015 63.187 63.200 0.004 0.000 0.874 209 S HN 0.247 nan 8.310 nan 0.000 0.451 210 M N 0.847 120.467 119.600 0.032 0.000 2.213 210 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 210 M C 2.268 178.606 176.300 0.063 0.000 1.062 210 M CA 1.284 56.609 55.300 0.043 0.000 1.105 210 M CB -0.584 32.038 32.600 0.037 0.000 1.385 210 M HN 0.255 nan 8.290 nan 0.000 0.417 211 R N 1.128 121.667 120.500 0.064 0.000 2.096 211 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 211 R C 2.246 178.600 176.300 0.090 0.000 1.139 211 R CA 2.045 58.195 56.100 0.083 0.000 0.952 211 R CB -0.306 30.032 30.300 0.064 0.000 0.854 211 R HN 0.400 nan 8.270 nan 0.000 0.436 212 A N 1.010 123.880 122.820 0.084 0.000 1.873 212 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 212 A C 2.193 179.846 177.584 0.115 0.000 1.186 212 A CA 1.413 53.509 52.037 0.099 0.000 0.616 212 A CB -0.507 18.574 19.000 0.134 0.000 0.823 212 A HN 0.385 nan 8.150 nan 0.000 0.442 213 I N -0.516 120.117 120.570 0.106 0.000 2.248 213 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 213 I C 2.462 178.671 176.117 0.154 0.000 1.107 213 I CA 1.367 62.732 61.300 0.108 0.000 1.373 213 I CB -0.416 37.622 38.000 0.063 0.000 1.055 213 I HN 0.425 nan 8.210 nan 0.000 0.418 214 L N 0.537 121.852 121.223 0.153 0.000 1.988 214 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 214 L C 2.362 179.393 176.870 0.269 0.000 1.071 214 L CA 1.806 56.782 54.840 0.226 0.000 0.744 214 L CB -0.688 41.475 42.059 0.173 0.000 0.893 214 L HN -0.070 nan 8.230 nan 0.000 0.433 215 V N 0.199 120.208 119.914 0.158 0.000 2.358 215 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 215 V C 2.351 178.508 176.094 0.106 0.000 1.047 215 V CA 1.948 64.306 62.300 0.097 0.000 1.035 215 V CB -0.615 31.225 31.823 0.027 0.000 0.658 215 V HN 0.686 nan 8.190 nan 0.000 0.452 216 D N -1.338 119.140 120.400 0.130 0.000 2.123 216 D HA -0.300 4.340 4.640 -0.000 0.000 0.196 216 D C 1.887 178.302 176.300 0.193 0.000 0.992 216 D CA 1.794 55.870 54.000 0.127 0.000 0.833 216 D CB -0.235 40.643 40.800 0.129 0.000 0.954 216 D HN 0.562 nan 8.370 nan 0.000 0.455 217 W N 1.019 122.347 121.300 0.047 0.000 2.354 217 W HA -0.116 4.544 4.660 -0.000 0.000 0.315 217 W C 1.835 178.399 176.519 0.075 0.000 1.206 217 W CA 1.360 58.740 57.345 0.059 0.000 1.290 217 W CB -0.720 28.776 29.460 0.061 0.000 1.152 217 W HN 0.058 nan 8.180 nan 0.000 0.489 218 L N -0.159 120.980 121.223 -0.141 0.000 2.013 218 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 218 L C 2.428 179.188 176.870 -0.183 0.000 1.073 218 L CA 1.621 56.261 54.840 -0.333 0.000 0.753 218 L CB -1.622 40.352 42.059 -0.143 0.000 0.890 218 L HN -0.134 nan 8.230 nan 0.000 0.432 219 V N 0.103 119.980 119.914 -0.061 0.000 2.222 219 V HA -0.428 3.692 4.120 -0.000 0.000 0.252 219 V C 2.508 178.588 176.094 -0.024 0.000 1.060 219 V CA 2.418 64.713 62.300 -0.009 0.000 1.027 219 V CB -0.516 31.327 31.823 0.034 0.000 0.644 219 V HN 0.480 nan 8.190 nan 0.000 0.448 220 E N -0.668 119.518 120.200 -0.023 0.000 2.086 220 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 220 E C 2.080 178.620 176.600 -0.099 0.000 1.012 220 E CA 2.069 58.458 56.400 -0.020 0.000 0.812 220 E CB -0.216 29.523 29.700 0.066 0.000 0.743 220 E HN 0.490 nan 8.360 nan 0.000 0.453 221 V N 0.285 120.037 119.914 -0.269 0.000 2.287 221 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 221 V C 2.363 178.437 176.094 -0.034 0.000 1.053 221 V CA 1.969 64.141 62.300 -0.213 0.000 1.027 221 V CB -1.227 30.363 31.823 -0.388 0.000 0.646 221 V HN 0.497 nan 8.190 nan 0.000 0.447 222 G N -0.267 108.520 108.800 -0.021 0.000 2.475 222 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 222 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 222 G C 1.442 176.375 174.900 0.056 0.000 1.125 222 G CA 0.936 46.065 45.100 0.048 0.000 0.755 222 G HN 0.515 nan 8.290 nan 0.000 0.565 223 E N 0.001 120.216 120.200 0.025 0.000 2.230 223 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 223 E C 2.196 178.785 176.600 -0.018 0.000 0.987 223 E CA 0.692 57.104 56.400 0.020 0.000 0.841 223 E CB -0.085 29.627 29.700 0.020 0.000 0.783 223 E HN 0.594 nan 8.360 nan 0.000 0.481 224 E N -0.778 119.379 120.200 -0.072 0.000 2.158 224 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 224 E C 0.733 177.190 176.600 -0.238 0.000 0.982 224 E CA 0.768 57.050 56.400 -0.196 0.000 0.823 224 E CB 0.067 29.569 29.700 -0.331 0.000 0.766 224 E HN 0.149 nan 8.360 nan 0.000 0.468 225 Y N 0.100 120.379 120.300 -0.034 0.000 2.481 225 Y HA 0.325 4.875 4.550 -0.000 0.000 0.247 225 Y C -0.017 175.867 175.900 -0.027 0.000 1.151 225 Y CA -0.221 57.845 58.100 -0.057 0.000 1.238 225 Y CB 0.865 39.254 38.460 -0.118 0.000 1.179 225 Y HN -0.197 nan 8.280 nan 0.000 0.524 226 K N 0.639 121.109 120.400 0.117 0.000 3.125 226 K HA -0.177 4.143 4.320 -0.000 0.000 0.268 226 K C -0.433 176.225 176.600 0.098 0.000 1.078 226 K CA 0.426 56.762 56.287 0.082 0.000 0.775 226 K CB -2.008 30.528 32.500 0.059 0.000 1.253 226 K HN 0.373 nan 8.250 nan 0.000 0.486 227 L N -0.125 121.166 121.223 0.112 0.000 2.543 227 L HA 0.263 4.603 4.340 -0.000 0.000 0.231 227 L C 1.261 178.194 176.870 0.106 0.000 1.194 227 L CA -0.735 54.171 54.840 0.111 0.000 0.823 227 L CB 0.148 42.281 42.059 0.123 0.000 1.374 227 L HN 0.008 nan 8.230 nan 0.000 0.507 228 Q N 0.359 120.222 119.800 0.105 0.000 2.235 228 Q HA 0.214 4.554 4.340 -0.000 0.000 0.256 228 Q C 0.416 176.490 176.000 0.123 0.000 0.951 228 Q CA -0.579 55.289 55.803 0.108 0.000 0.890 228 Q CB 1.509 30.300 28.738 0.088 0.000 1.279 228 Q HN 0.450 nan 8.270 nan 0.000 0.444 229 N N 1.453 120.242 118.700 0.147 0.000 2.091 229 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 229 N C 1.346 176.941 175.510 0.142 0.000 1.021 229 N CA 1.322 54.472 53.050 0.166 0.000 0.862 229 N CB 0.113 38.700 38.487 0.167 0.000 1.018 229 N HN 0.554 nan 8.380 nan 0.000 0.429 230 E N 0.461 120.708 120.200 0.078 0.000 2.086 230 E HA -0.168 4.182 4.350 -0.000 0.000 0.205 230 E C 1.675 178.327 176.600 0.087 0.000 1.027 230 E CA 2.057 58.492 56.400 0.058 0.000 0.830 230 E CB -0.707 29.027 29.700 0.056 0.000 0.751 230 E HN 0.461 nan 8.360 nan 0.000 0.456 231 T N 1.262 115.868 114.554 0.086 0.000 2.759 231 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 231 T C 1.953 176.665 174.700 0.019 0.000 1.042 231 T CA 1.198 63.332 62.100 0.058 0.000 1.140 231 T CB -0.330 68.589 68.868 0.085 0.000 0.864 231 T HN 0.100 nan 8.240 nan 0.000 0.455 232 L N 0.109 121.369 121.223 0.061 0.000 1.971 232 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 232 L C 2.704 179.557 176.870 -0.029 0.000 1.072 232 L CA 2.143 56.997 54.840 0.023 0.000 0.758 232 L CB -0.607 41.501 42.059 0.082 0.000 0.889 232 L HN 0.348 nan 8.230 nan 0.000 0.433 233 H N -0.687 118.343 119.070 -0.066 0.000 2.353 233 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 233 H C 2.218 177.454 175.328 -0.154 0.000 1.090 233 H CA 1.325 57.324 56.048 -0.081 0.000 1.327 233 H CB -0.174 29.558 29.762 -0.049 0.000 1.383 233 H HN 0.198 nan 8.280 nan 0.000 0.508 234 L N -0.432 120.740 121.223 -0.084 0.000 2.012 234 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 234 L C 2.680 179.137 176.870 -0.688 0.000 1.073 234 L CA 1.279 55.880 54.840 -0.399 0.000 0.748 234 L CB -0.747 41.085 42.059 -0.378 0.000 0.891 234 L HN 0.367 nan 8.230 nan 0.000 0.431 235 A N -0.187 122.377 122.820 -0.428 0.000 1.855 235 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 235 A C 2.339 179.795 177.584 -0.213 0.000 1.191 235 A CA 1.562 53.388 52.037 -0.352 0.000 0.613 235 A CB -0.873 18.025 19.000 -0.171 0.000 0.829 235 A HN 0.163 nan 8.150 nan 0.000 0.442 236 V N 1.919 121.743 119.914 -0.150 0.000 2.233 236 V HA -0.379 3.741 4.120 -0.000 0.000 0.252 236 V C 2.643 178.710 176.094 -0.044 0.000 1.063 236 V CA 2.496 64.747 62.300 -0.082 0.000 1.032 236 V CB -1.080 30.669 31.823 -0.122 0.000 0.645 236 V HN 0.842 nan 8.190 nan 0.000 0.446 237 N N -0.555 118.093 118.700 -0.086 0.000 2.166 237 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 237 N C 1.873 177.443 175.510 0.099 0.000 1.019 237 N CA 1.819 54.866 53.050 -0.006 0.000 0.856 237 N CB -0.254 38.227 38.487 -0.011 0.000 0.993 237 N HN 0.543 nan 8.380 nan 0.000 0.426 238 Y N 1.403 121.685 120.300 -0.030 0.000 2.242 238 Y HA 0.010 4.560 4.550 -0.000 0.000 0.291 238 Y C 2.485 178.378 175.900 -0.011 0.000 1.137 238 Y CA 0.171 58.247 58.100 -0.040 0.000 1.181 238 Y CB -0.739 37.674 38.460 -0.079 0.000 0.989 238 Y HN 0.040 nan 8.280 nan 0.000 0.527 239 I N -0.162 120.484 120.570 0.128 0.000 2.113 239 I HA -0.299 3.871 4.170 -0.000 0.000 0.238 239 I C 2.177 178.342 176.117 0.080 0.000 1.070 239 I CA 1.578 62.929 61.300 0.085 0.000 1.332 239 I CB -0.465 37.573 38.000 0.062 0.000 1.044 239 I HN 0.124 nan 8.210 nan 0.000 0.402 240 D N 0.864 121.316 120.400 0.086 0.000 2.127 240 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 240 D C 2.304 178.511 176.300 -0.155 0.000 1.000 240 D CA 1.634 55.664 54.000 0.049 0.000 0.839 240 D CB -0.304 40.607 40.800 0.185 0.000 0.955 240 D HN 0.247 nan 8.370 nan 0.000 0.446 241 R N -0.441 120.047 120.500 -0.021 0.000 2.096 241 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 241 R C 2.364 178.616 176.300 -0.080 0.000 1.139 241 R CA 1.269 57.342 56.100 -0.044 0.000 0.952 241 R CB -0.496 29.819 30.300 0.026 0.000 0.854 241 R HN 0.206 nan 8.270 nan 0.000 0.436 242 F N 0.872 120.735 119.950 -0.144 0.000 2.113 242 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 242 F C 1.568 177.248 175.800 -0.200 0.000 1.103 242 F CA 1.265 59.178 58.000 -0.145 0.000 1.248 242 F CB -0.044 38.897 39.000 -0.099 0.000 0.999 242 F HN -0.085 nan 8.300 nan 0.000 0.475 243 L N -0.162 121.081 121.223 0.034 0.000 2.642 243 L HA -0.134 4.206 4.340 -0.000 0.000 0.236 243 L C 1.706 178.247 176.870 -0.549 0.000 1.169 243 L CA 0.488 55.217 54.840 -0.185 0.000 0.851 243 L CB -0.844 41.149 42.059 -0.109 0.000 0.968 243 L HN 0.100 nan 8.230 nan 0.000 0.453 244 S N -1.094 114.274 115.700 -0.553 0.000 2.631 244 S HA 0.005 4.474 4.470 -0.000 0.000 0.217 244 S C 1.585 176.039 174.600 -0.244 0.000 0.958 244 S CA 0.750 58.705 58.200 -0.408 0.000 0.920 244 S CB 0.128 63.153 63.200 -0.291 0.000 0.776 244 S HN 0.671 nan 8.310 nan 0.000 0.517 245 S N -0.640 114.884 115.700 -0.294 0.000 2.590 245 S HA 0.330 4.799 4.470 -0.000 0.000 0.281 245 S C 0.014 174.441 174.600 -0.289 0.000 1.068 245 S CA -0.478 57.563 58.200 -0.265 0.000 1.193 245 S CB 0.233 63.270 63.200 -0.272 0.000 1.040 245 S HN 0.166 nan 8.310 nan 0.000 0.544 246 M N 3.689 123.052 119.600 -0.395 0.000 2.181 246 M HA 0.488 4.968 4.480 -0.000 0.000 0.323 246 M C -0.554 175.677 176.300 -0.114 0.000 1.004 246 M CA -0.390 54.730 55.300 -0.300 0.000 0.941 246 M CB 1.064 33.361 32.600 -0.504 0.000 1.579 246 M HN 0.375 nan 8.290 nan 0.000 0.427 247 S N 2.455 118.124 115.700 -0.052 0.000 2.481 247 S HA 0.494 4.964 4.470 -0.000 0.000 0.282 247 S C 0.042 174.668 174.600 0.044 0.000 1.243 247 S CA -0.709 57.497 58.200 0.009 0.000 1.078 247 S CB 0.208 63.412 63.200 0.006 0.000 0.916 247 S HN 0.510 nan 8.310 nan 0.000 0.495 248 V N 4.617 124.579 119.914 0.080 0.000 2.667 248 V HA 0.437 4.557 4.120 -0.000 0.000 0.308 248 V C 0.236 176.372 176.094 0.069 0.000 1.048 248 V CA -0.965 61.390 62.300 0.091 0.000 0.928 248 V CB 1.692 33.593 31.823 0.131 0.000 1.004 248 V HN 0.872 nan 8.190 nan 0.000 0.444 249 L N 3.215 124.471 121.223 0.056 0.000 2.416 249 L HA 0.497 4.836 4.340 -0.000 0.000 0.262 249 L C 1.762 178.662 176.870 0.051 0.000 1.093 249 L CA -0.526 54.342 54.840 0.047 0.000 0.801 249 L CB 0.687 42.770 42.059 0.040 0.000 1.191 249 L HN 0.628 nan 8.230 nan 0.000 0.459 250 R N 1.130 121.656 120.500 0.043 0.000 2.115 250 R HA -0.211 4.128 4.340 -0.000 0.000 0.239 250 R C 1.952 178.283 176.300 0.052 0.000 1.133 250 R CA 2.042 58.167 56.100 0.041 0.000 0.935 250 R CB -0.877 29.439 30.300 0.026 0.000 0.853 250 R HN 0.999 nan 8.270 nan 0.000 0.433 251 G N 1.259 110.093 108.800 0.057 0.000 2.596 251 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.223 251 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.223 251 G C 1.298 176.302 174.900 0.172 0.000 1.120 251 G CA 1.083 46.238 45.100 0.092 0.000 0.752 251 G HN 0.226 nan 8.290 nan 0.000 0.596 252 K N -0.475 119.989 120.400 0.108 0.000 2.361 252 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 252 K C 2.127 178.729 176.600 0.003 0.000 1.032 252 K CA -0.238 56.075 56.287 0.044 0.000 1.048 252 K CB -0.065 32.439 32.500 0.006 0.000 0.842 252 K HN 0.334 nan 8.250 nan 0.000 0.526 253 L N 2.051 123.303 121.223 0.048 0.000 2.012 253 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 253 L C 2.357 179.251 176.870 0.039 0.000 1.073 253 L CA 1.898 56.764 54.840 0.043 0.000 0.748 253 L CB -0.562 41.536 42.059 0.066 0.000 0.891 253 L HN 0.209 nan 8.230 nan 0.000 0.431 254 Q N -1.198 118.653 119.800 0.085 0.000 2.197 254 Q HA -0.255 4.085 4.340 -0.000 0.000 0.207 254 Q C 2.207 178.261 176.000 0.089 0.000 0.984 254 Q CA 2.054 57.936 55.803 0.132 0.000 0.869 254 Q CB -0.206 28.600 28.738 0.114 0.000 0.906 254 Q HN 0.563 nan 8.270 nan 0.000 0.426 255 L N -0.652 120.438 121.223 -0.220 0.000 2.023 255 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 255 L C 2.102 178.784 176.870 -0.314 0.000 1.073 255 L CA 1.259 55.737 54.840 -0.603 0.000 0.745 255 L CB -0.548 40.871 42.059 -1.066 0.000 0.900 255 L HN 0.035 nan 8.230 nan 0.000 0.435 256 V N 0.540 120.288 119.914 -0.277 0.000 2.313 256 V HA -0.331 3.789 4.120 -0.000 0.000 0.253 256 V C 2.509 178.483 176.094 -0.200 0.000 1.070 256 V CA 2.061 64.171 62.300 -0.317 0.000 1.057 256 V CB -1.829 29.798 31.823 -0.327 0.000 0.653 256 V HN 0.674 nan 8.190 nan 0.000 0.450 257 G N -1.413 107.354 108.800 -0.055 0.000 2.494 257 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 257 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 257 G C 1.612 176.531 174.900 0.032 0.000 1.140 257 G CA 1.023 46.144 45.100 0.036 0.000 0.801 257 G HN 0.483 nan 8.290 nan 0.000 0.536 258 T N 1.798 116.393 114.554 0.068 0.000 2.732 258 T HA 0.062 4.412 4.350 -0.000 0.000 0.261 258 T C 2.859 177.411 174.700 -0.248 0.000 1.040 258 T CA 1.339 63.437 62.100 -0.003 0.000 1.145 258 T CB -0.376 68.591 68.868 0.165 0.000 0.866 258 T HN 0.308 nan 8.240 nan 0.000 0.427 259 A N 1.563 124.261 122.820 -0.203 0.000 1.908 259 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 259 A C 2.604 180.058 177.584 -0.216 0.000 1.181 259 A CA 2.004 53.903 52.037 -0.230 0.000 0.627 259 A CB -1.093 17.773 19.000 -0.223 0.000 0.818 259 A HN 0.518 nan 8.150 nan 0.000 0.445 260 A N -1.473 121.247 122.820 -0.167 0.000 1.897 260 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 260 A C 2.108 179.641 177.584 -0.085 0.000 1.181 260 A CA 2.074 54.084 52.037 -0.044 0.000 0.620 260 A CB -0.506 18.498 19.000 0.007 0.000 0.821 260 A HN 0.458 nan 8.150 nan 0.000 0.443 261 M N -0.476 119.009 119.600 -0.192 0.000 2.088 261 M HA -0.199 4.281 4.480 -0.000 0.000 0.256 261 M C 1.937 178.046 176.300 -0.319 0.000 1.071 261 M CA 1.913 57.069 55.300 -0.241 0.000 1.097 261 M CB -0.870 31.552 32.600 -0.298 0.000 1.315 261 M HN 0.412 nan 8.290 nan 0.000 0.406 262 L N -0.268 120.586 121.223 -0.615 0.000 1.989 262 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 262 L C 2.178 178.990 176.870 -0.097 0.000 1.071 262 L CA 1.945 56.505 54.840 -0.468 0.000 0.749 262 L CB -0.979 40.813 42.059 -0.443 0.000 0.890 262 L HN 0.443 nan 8.230 nan 0.000 0.431 263 L N -0.510 120.683 121.223 -0.051 0.000 2.013 263 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 263 L C 2.674 179.679 176.870 0.225 0.000 1.073 263 L CA 1.599 56.490 54.840 0.086 0.000 0.753 263 L CB -1.068 41.030 42.059 0.065 0.000 0.890 263 L HN 0.465 nan 8.230 nan 0.000 0.432 264 A N -0.852 122.086 122.820 0.196 0.000 1.972 264 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 264 A C 2.450 180.142 177.584 0.180 0.000 1.169 264 A CA 1.904 54.028 52.037 0.145 0.000 0.635 264 A CB -0.455 18.503 19.000 -0.069 0.000 0.810 264 A HN 0.428 nan 8.150 nan 0.000 0.446 265 S N -0.027 115.759 115.700 0.142 0.000 2.380 265 S HA -0.185 4.285 4.470 -0.000 0.000 0.217 265 S C 1.920 176.612 174.600 0.153 0.000 1.036 265 S CA 1.744 60.041 58.200 0.161 0.000 1.050 265 S CB -0.408 62.929 63.200 0.228 0.000 1.016 265 S HN 0.592 nan 8.310 nan 0.000 0.419 266 K N 0.209 120.695 120.400 0.145 0.000 2.144 266 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 266 K C 1.735 178.425 176.600 0.150 0.000 1.047 266 K CA 1.605 57.967 56.287 0.124 0.000 0.927 266 K CB -0.358 32.209 32.500 0.111 0.000 0.716 266 K HN 0.277 nan 8.250 nan 0.000 0.454 267 F N 1.317 121.310 119.950 0.071 0.000 2.022 267 F HA -0.153 4.374 4.527 -0.000 0.000 0.293 267 F C 2.270 178.099 175.800 0.048 0.000 1.142 267 F CA 1.559 59.604 58.000 0.076 0.000 1.177 267 F CB 0.046 39.123 39.000 0.129 0.000 0.982 267 F HN -0.046 nan 8.300 nan 0.000 0.473 268 E N -0.057 120.238 120.200 0.158 0.000 2.276 268 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 268 E C 0.212 176.810 176.600 -0.004 0.000 0.983 268 E CA 0.214 56.636 56.400 0.037 0.000 0.861 268 E CB 0.024 29.822 29.700 0.162 0.000 0.817 268 E HN 0.379 nan 8.360 nan 0.000 0.485 269 E N 0.705 120.918 120.200 0.022 0.000 2.331 269 E HA 0.114 4.464 4.350 -0.000 0.000 0.272 269 E C 1.569 178.122 176.600 -0.078 0.000 1.036 269 E CA -0.203 56.198 56.400 0.003 0.000 0.864 269 E CB 1.224 30.956 29.700 0.054 0.000 1.035 269 E HN 0.069 nan 8.360 nan 0.000 0.408 270 I N 0.883 121.364 120.570 -0.149 0.000 2.179 270 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 270 I C 0.429 176.243 176.117 -0.506 0.000 1.088 270 I CA 1.377 62.467 61.300 -0.351 0.000 1.357 270 I CB -0.106 37.633 38.000 -0.435 0.000 1.051 270 I HN 0.376 nan 8.210 nan 0.000 0.409 271 Y N 2.180 122.482 120.300 0.004 0.000 2.902 271 Y HA 0.335 4.885 4.550 -0.000 0.000 0.353 271 Y C -2.073 173.826 175.900 -0.001 0.000 1.116 271 Y CA -3.539 54.561 58.100 -0.001 0.000 1.222 271 Y CB -0.664 37.792 38.460 -0.007 0.000 1.302 271 Y HN 0.023 nan 8.280 nan 0.000 0.590 272 P HA 0.015 nan 4.420 nan 0.000 0.264 272 P C -2.425 174.903 177.300 0.046 0.000 1.183 272 P CA -0.855 62.301 63.100 0.094 0.000 0.763 272 P CB 0.495 32.254 31.700 0.098 0.000 0.807 273 P HA 0.052 nan 4.420 nan 0.000 0.267 273 P C 0.262 177.487 177.300 -0.125 0.000 1.195 273 P CA 0.517 63.441 63.100 -0.294 0.000 0.773 273 P CB 0.466 31.697 31.700 -0.782 0.000 0.837 274 E N -0.096 120.008 120.200 -0.160 0.000 2.292 274 E HA 0.131 4.481 4.350 -0.000 0.000 0.258 274 E C 1.084 177.716 176.600 0.054 0.000 1.115 274 E CA -0.795 55.596 56.400 -0.016 0.000 0.929 274 E CB 0.645 30.332 29.700 -0.020 0.000 1.161 274 E HN 0.037 nan 8.360 nan 0.000 0.453 275 V N 1.045 121.037 119.914 0.131 0.000 2.548 275 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 275 V C 1.785 177.990 176.094 0.185 0.000 1.055 275 V CA 2.119 64.543 62.300 0.208 0.000 1.065 275 V CB -0.582 31.327 31.823 0.143 0.000 0.681 275 V HN 0.774 nan 8.190 nan 0.000 0.462 276 A N -0.278 122.609 122.820 0.111 0.000 2.015 276 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 276 A C 2.149 179.816 177.584 0.137 0.000 1.163 276 A CA 1.388 53.496 52.037 0.119 0.000 0.646 276 A CB -0.340 18.707 19.000 0.078 0.000 0.806 276 A HN 0.612 nan 8.150 nan 0.000 0.448 277 E N -1.310 118.907 120.200 0.029 0.000 2.204 277 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 277 E C 1.362 177.982 176.600 0.033 0.000 0.989 277 E CA 0.888 57.263 56.400 -0.043 0.000 0.824 277 E CB -0.206 29.231 29.700 -0.439 0.000 0.756 277 E HN 0.686 nan 8.360 nan 0.000 0.477 278 F N 0.296 120.303 119.950 0.095 0.000 2.335 278 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 278 F C 2.194 178.132 175.800 0.229 0.000 1.091 278 F CA 0.315 58.406 58.000 0.151 0.000 1.399 278 F CB -0.321 38.725 39.000 0.076 0.000 1.067 278 F HN -0.171 nan 8.300 nan 0.000 0.520 279 V N -0.425 119.716 119.914 0.377 0.000 2.233 279 V HA -0.369 3.750 4.120 -0.000 0.000 0.247 279 V C 2.160 178.424 176.094 0.283 0.000 1.050 279 V CA 2.251 64.729 62.300 0.298 0.000 1.010 279 V CB -1.131 30.825 31.823 0.223 0.000 0.637 279 V HN 0.407 nan 8.190 nan 0.000 0.444 280 Y N 1.797 122.206 120.300 0.182 0.000 2.096 280 Y HA -0.320 4.230 4.550 -0.000 0.000 0.278 280 Y C 2.259 178.289 175.900 0.218 0.000 1.192 280 Y CA 2.592 60.791 58.100 0.165 0.000 1.143 280 Y CB -0.379 38.167 38.460 0.143 0.000 0.963 280 Y HN 0.411 nan 8.280 nan 0.000 0.505 281 I N -1.595 119.154 120.570 0.299 0.000 3.001 281 I HA -0.066 4.104 4.170 -0.000 0.000 0.268 281 I C 1.999 178.347 176.117 0.386 0.000 1.267 281 I CA 1.511 62.989 61.300 0.298 0.000 1.472 281 I CB -0.884 37.425 38.000 0.516 0.000 1.089 281 I HN 0.338 nan 8.210 nan 0.000 0.468 282 T N -2.100 112.639 114.554 0.308 0.000 3.129 282 T HA -0.005 4.345 4.350 -0.000 0.000 0.251 282 T C 0.865 175.519 174.700 -0.077 0.000 1.117 282 T CA 0.391 62.559 62.100 0.114 0.000 1.034 282 T CB -0.559 68.423 68.868 0.189 0.000 0.968 282 T HN 0.546 nan 8.240 nan 0.000 0.526 283 D N 1.593 121.932 120.400 -0.101 0.000 2.705 283 D HA -0.175 4.465 4.640 -0.000 0.000 0.240 283 D C -0.077 176.155 176.300 -0.113 0.000 1.137 283 D CA 1.065 54.965 54.000 -0.166 0.000 0.677 283 D CB -2.097 38.602 40.800 -0.170 0.000 1.049 283 D HN 0.488 nan 8.370 nan 0.000 0.427 284 D N -1.353 119.015 120.400 -0.052 0.000 3.039 284 D HA -0.219 4.421 4.640 -0.000 0.000 0.222 284 D C 1.210 177.446 176.300 -0.106 0.000 1.179 284 D CA 1.511 55.494 54.000 -0.028 0.000 0.880 284 D CB -1.148 39.643 40.800 -0.015 0.000 1.115 284 D HN 0.583 nan 8.370 nan 0.000 0.416 285 T N -1.063 113.356 114.554 -0.226 0.000 2.544 285 T HA -0.196 4.154 4.350 -0.000 0.000 0.264 285 T C 0.955 175.364 174.700 -0.485 0.000 1.096 285 T CA 1.596 63.406 62.100 -0.485 0.000 1.181 285 T CB -0.138 68.214 68.868 -0.861 0.000 0.864 285 T HN 0.264 nan 8.240 nan 0.000 0.415 286 Y N 1.035 121.351 120.300 0.027 0.000 2.488 286 Y HA 0.476 5.026 4.550 -0.000 0.000 0.325 286 Y C 1.191 177.120 175.900 0.048 0.000 1.204 286 Y CA -1.450 56.670 58.100 0.033 0.000 1.229 286 Y CB 0.217 38.697 38.460 0.034 0.000 1.274 286 Y HN 0.111 nan 8.280 nan 0.000 0.493 287 T N -2.630 112.052 114.554 0.213 0.000 2.833 287 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 287 T C 1.027 175.812 174.700 0.142 0.000 1.031 287 T CA -0.632 61.550 62.100 0.138 0.000 0.937 287 T CB 1.025 69.955 68.868 0.102 0.000 1.256 287 T HN 0.653 nan 8.240 nan 0.000 0.551 288 K N 0.303 120.769 120.400 0.109 0.000 1.980 288 K HA 0.016 4.335 4.320 -0.000 0.000 0.208 288 K C 2.410 179.058 176.600 0.081 0.000 1.043 288 K CA 1.117 57.464 56.287 0.099 0.000 0.938 288 K CB -0.299 32.251 32.500 0.083 0.000 0.724 288 K HN 0.565 nan 8.250 nan 0.000 0.438 289 K N 0.458 120.900 120.400 0.069 0.000 2.066 289 K HA -0.336 3.984 4.320 -0.000 0.000 0.221 289 K C 2.333 178.963 176.600 0.050 0.000 1.056 289 K CA 2.432 58.753 56.287 0.057 0.000 0.950 289 K CB -0.275 32.257 32.500 0.053 0.000 0.726 289 K HN 0.295 nan 8.250 nan 0.000 0.456 290 Q N 0.182 120.017 119.800 0.059 0.000 1.985 290 Q HA -0.191 4.149 4.340 -0.000 0.000 0.207 290 Q C 2.221 178.211 176.000 -0.017 0.000 0.996 290 Q CA 2.145 57.966 55.803 0.030 0.000 0.851 290 Q CB -0.363 28.419 28.738 0.073 0.000 0.921 290 Q HN 0.152 nan 8.270 nan 0.000 0.418 291 V N 1.055 120.971 119.914 0.003 0.000 2.226 291 V HA -0.334 3.786 4.120 -0.000 0.000 0.254 291 V C 2.260 178.335 176.094 -0.031 0.000 1.065 291 V CA 1.960 64.244 62.300 -0.026 0.000 1.039 291 V CB -0.830 31.017 31.823 0.040 0.000 0.653 291 V HN 0.325 nan 8.190 nan 0.000 0.450 292 L N -0.688 120.539 121.223 0.007 0.000 2.079 292 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 292 L C 2.539 179.423 176.870 0.025 0.000 1.081 292 L CA 1.830 56.677 54.840 0.010 0.000 0.752 292 L CB -1.225 40.854 42.059 0.033 0.000 0.896 292 L HN 0.281 nan 8.230 nan 0.000 0.433 293 R N -1.421 119.097 120.500 0.030 0.000 2.075 293 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 293 R C 2.249 178.566 176.300 0.028 0.000 1.126 293 R CA 1.565 57.693 56.100 0.047 0.000 0.963 293 R CB -0.207 30.109 30.300 0.027 0.000 0.858 293 R HN 0.215 nan 8.270 nan 0.000 0.435 294 M N 1.057 120.636 119.600 -0.035 0.000 2.086 294 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 294 M C 1.832 178.084 176.300 -0.081 0.000 1.067 294 M CA 1.857 57.107 55.300 -0.083 0.000 1.116 294 M CB -0.273 32.222 32.600 -0.174 0.000 1.348 294 M HN 0.132 nan 8.290 nan 0.000 0.407 295 E N -0.902 119.248 120.200 -0.084 0.000 2.132 295 E HA -0.382 3.968 4.350 -0.000 0.000 0.218 295 E C 1.908 178.453 176.600 -0.093 0.000 1.058 295 E CA 2.417 58.753 56.400 -0.107 0.000 0.882 295 E CB -0.434 29.210 29.700 -0.093 0.000 0.774 295 E HN 0.804 nan 8.360 nan 0.000 0.467 296 H N -0.933 118.074 119.070 -0.105 0.000 2.253 296 H HA -0.175 4.381 4.556 -0.000 0.000 0.296 296 H C 2.228 177.497 175.328 -0.099 0.000 1.067 296 H CA 1.368 57.358 56.048 -0.097 0.000 1.245 296 H CB -0.191 29.550 29.762 -0.036 0.000 1.364 296 H HN 0.178 nan 8.280 nan 0.000 0.494 297 L N 0.557 121.848 121.223 0.114 0.000 2.026 297 L HA -0.289 4.051 4.340 -0.000 0.000 0.231 297 L C 2.448 179.385 176.870 0.112 0.000 1.095 297 L CA 1.753 56.645 54.840 0.085 0.000 0.810 297 L CB -1.114 41.009 42.059 0.106 0.000 0.909 297 L HN 0.261 nan 8.230 nan 0.000 0.444 298 V N -0.512 119.433 119.914 0.052 0.000 2.231 298 V HA -0.398 3.722 4.120 -0.000 0.000 0.250 298 V C 2.628 178.649 176.094 -0.122 0.000 1.058 298 V CA 2.315 64.619 62.300 0.006 0.000 1.022 298 V CB -0.818 30.887 31.823 -0.197 0.000 0.640 298 V HN 0.520 nan 8.190 nan 0.000 0.445 299 L N -0.732 120.328 121.223 -0.270 0.000 1.997 299 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 299 L C 2.721 179.377 176.870 -0.356 0.000 1.074 299 L CA 2.138 56.656 54.840 -0.536 0.000 0.763 299 L CB -0.652 40.902 42.059 -0.841 0.000 0.890 299 L HN 0.341 nan 8.230 nan 0.000 0.434 300 K N -0.654 119.684 120.400 -0.103 0.000 2.001 300 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 300 K C 2.033 178.618 176.600 -0.026 0.000 1.048 300 K CA 1.308 57.593 56.287 -0.004 0.000 0.932 300 K CB -0.305 32.206 32.500 0.019 0.000 0.715 300 K HN 0.072 nan 8.250 nan 0.000 0.437 301 V N 1.953 121.848 119.914 -0.031 0.000 2.332 301 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 301 V C 1.989 178.038 176.094 -0.074 0.000 1.055 301 V CA 1.588 63.847 62.300 -0.068 0.000 1.038 301 V CB -0.313 31.439 31.823 -0.118 0.000 0.651 301 V HN 0.308 nan 8.190 nan 0.000 0.450 302 L N 0.783 121.955 121.223 -0.085 0.000 2.610 302 L HA 0.029 4.369 4.340 -0.000 0.000 0.232 302 L C 1.322 178.142 176.870 -0.084 0.000 1.149 302 L CA 0.787 55.558 54.840 -0.115 0.000 0.872 302 L CB -1.159 40.770 42.059 -0.217 0.000 0.992 302 L HN 0.680 nan 8.230 nan 0.000 0.447 303 T N -3.910 110.622 114.554 -0.038 0.000 3.760 303 T HA -0.340 4.010 4.350 -0.000 0.000 0.366 303 T C 0.461 175.253 174.700 0.153 0.000 0.761 303 T CA 0.665 62.803 62.100 0.063 0.000 1.887 303 T CB -2.712 66.183 68.868 0.044 0.000 1.811 303 T HN 0.376 nan 8.240 nan 0.000 0.749 304 F N -0.922 118.991 119.950 -0.063 0.000 3.048 304 F HA -0.175 4.352 4.527 -0.000 0.000 0.287 304 F C 0.762 176.506 175.800 -0.092 0.000 0.796 304 F CA 1.331 59.285 58.000 -0.077 0.000 1.111 304 F CB -1.232 37.748 39.000 -0.033 0.000 1.320 304 F HN 0.477 nan 8.300 nan 0.000 0.430 305 D N 1.793 122.193 120.400 -0.000 0.000 2.713 305 D HA 0.258 4.898 4.640 -0.000 0.000 0.229 305 D C 1.208 177.434 176.300 -0.123 0.000 1.136 305 D CA 0.047 54.033 54.000 -0.022 0.000 1.010 305 D CB -0.131 40.665 40.800 -0.008 0.000 1.084 305 D HN 0.374 nan 8.370 nan 0.000 0.495 306 L N -0.299 120.803 121.223 -0.200 0.000 2.607 306 L HA 0.248 4.588 4.340 -0.000 0.000 0.228 306 L C 1.379 177.998 176.870 -0.418 0.000 1.123 306 L CA -0.080 54.531 54.840 -0.383 0.000 0.890 306 L CB 0.123 41.860 42.059 -0.536 0.000 1.103 306 L HN 0.045 nan 8.230 nan 0.000 0.468 307 A N 1.238 123.908 122.820 -0.249 0.000 3.202 307 A HA 0.629 4.949 4.320 -0.000 0.000 0.258 307 A C 0.851 178.429 177.584 -0.010 0.000 1.572 307 A CA -0.271 51.670 52.037 -0.159 0.000 1.241 307 A CB -0.568 18.530 19.000 0.164 0.000 1.127 307 A HN 0.249 nan 8.150 nan 0.000 0.648 308 A N 1.617 124.420 122.820 -0.028 0.000 2.371 308 A HA 0.648 4.968 4.320 -0.000 0.000 0.257 308 A C -2.487 175.105 177.584 0.014 0.000 1.089 308 A CA -1.385 50.661 52.037 0.015 0.000 0.794 308 A CB -0.033 18.995 19.000 0.046 0.000 1.029 308 A HN 0.410 nan 8.150 nan 0.000 0.488 309 P HA 0.372 nan 4.420 nan 0.000 0.274 309 P C -0.243 177.105 177.300 0.080 0.000 1.231 309 P CA 0.072 63.170 63.100 -0.004 0.000 0.790 309 P CB 0.976 32.711 31.700 0.059 0.000 0.951 310 T N -2.817 111.779 114.554 0.070 0.000 2.896 310 T HA 0.270 4.620 4.350 -0.000 0.000 0.297 310 T C 1.025 175.811 174.700 0.143 0.000 1.108 310 T CA -0.774 61.390 62.100 0.108 0.000 1.004 310 T CB 0.595 69.481 68.868 0.029 0.000 1.159 310 T HN -0.023 nan 8.240 nan 0.000 0.499 311 V N 1.359 121.370 119.914 0.160 0.000 2.370 311 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 311 V C 2.741 178.739 176.094 -0.160 0.000 1.068 311 V CA 2.472 64.805 62.300 0.055 0.000 1.061 311 V CB -1.218 30.698 31.823 0.155 0.000 0.656 311 V HN 0.943 nan 8.190 nan 0.000 0.455 312 N N 0.044 118.487 118.700 -0.429 0.000 2.043 312 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 312 N C 1.939 177.284 175.510 -0.274 0.000 1.037 312 N CA 1.899 54.700 53.050 -0.415 0.000 0.851 312 N CB -0.298 37.893 38.487 -0.493 0.000 1.027 312 N HN 0.567 nan 8.380 nan 0.000 0.422 313 Q N -1.161 118.501 119.800 -0.230 0.000 2.062 313 Q HA -0.180 4.159 4.340 -0.000 0.000 0.209 313 Q C 1.908 177.683 176.000 -0.374 0.000 0.996 313 Q CA 2.028 57.657 55.803 -0.291 0.000 0.859 313 Q CB -0.259 28.262 28.738 -0.362 0.000 0.920 313 Q HN 0.427 nan 8.270 nan 0.000 0.415 314 F N -0.583 119.152 119.950 -0.359 0.000 2.098 314 F HA -0.192 4.335 4.527 -0.000 0.000 0.294 314 F C 2.050 177.262 175.800 -0.980 0.000 1.107 314 F CA 0.352 57.991 58.000 -0.601 0.000 1.234 314 F CB -0.457 38.179 39.000 -0.606 0.000 1.002 314 F HN 0.061 nan 8.300 nan 0.000 0.472 315 L N 0.229 121.046 121.223 -0.676 0.000 1.991 315 L HA -0.319 4.021 4.340 -0.000 0.000 0.221 315 L C 2.567 178.851 176.870 -0.976 0.000 1.079 315 L CA 2.204 56.559 54.840 -0.808 0.000 0.778 315 L CB -1.565 40.137 42.059 -0.595 0.000 0.893 315 L HN 0.190 nan 8.230 nan 0.000 0.437 316 T N -1.451 112.706 114.554 -0.663 0.000 2.653 316 T HA -0.346 4.004 4.350 -0.000 0.000 0.267 316 T C 1.897 176.485 174.700 -0.188 0.000 1.037 316 T CA 2.155 64.045 62.100 -0.350 0.000 1.159 316 T CB -0.097 68.675 68.868 -0.159 0.000 0.859 316 T HN 0.426 nan 8.240 nan 0.000 0.449 317 Q N -1.145 118.541 119.800 -0.191 0.000 2.016 317 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 317 Q C 2.261 178.322 176.000 0.103 0.000 0.978 317 Q CA 1.462 57.241 55.803 -0.040 0.000 0.833 317 Q CB -0.184 28.564 28.738 0.017 0.000 0.895 317 Q HN 0.588 nan 8.270 nan 0.000 0.427 318 Y N -0.502 119.704 120.300 -0.156 0.000 2.228 318 Y HA -0.263 4.287 4.550 -0.000 0.000 0.285 318 Y C 2.037 177.771 175.900 -0.277 0.000 1.178 318 Y CA 0.560 58.477 58.100 -0.305 0.000 1.202 318 Y CB -0.805 37.362 38.460 -0.489 0.000 0.974 318 Y HN 0.162 nan 8.280 nan 0.000 0.527 319 F N -0.301 119.610 119.950 -0.064 0.000 2.069 319 F HA -0.239 4.287 4.527 -0.000 0.000 0.298 319 F C 2.397 178.261 175.800 0.107 0.000 1.113 319 F CA 0.704 58.730 58.000 0.042 0.000 1.214 319 F CB -1.464 37.599 39.000 0.104 0.000 0.978 319 F HN 0.011 nan 8.300 nan 0.000 0.474 320 L N -0.570 120.830 121.223 0.295 0.000 2.232 320 L HA -0.313 4.026 4.340 -0.000 0.000 0.219 320 L C 1.233 178.168 176.870 0.108 0.000 1.086 320 L CA 1.612 56.548 54.840 0.160 0.000 0.789 320 L CB -0.956 41.140 42.059 0.061 0.000 0.890 320 L HN 0.316 nan 8.230 nan 0.000 0.441 321 H N -0.105 118.998 119.070 0.054 0.000 2.794 321 H HA 0.199 4.755 4.556 -0.000 0.000 0.256 321 H C 0.118 175.532 175.328 0.143 0.000 1.637 321 H CA -0.148 55.927 56.048 0.044 0.000 1.222 321 H CB -0.025 29.704 29.762 -0.055 0.000 1.545 321 H HN 0.424 nan 8.280 nan 0.000 0.518 322 Q N 1.775 121.729 119.800 0.257 0.000 2.348 322 Q HA 0.125 4.465 4.340 -0.000 0.000 0.265 322 Q C -0.702 175.388 176.000 0.150 0.000 0.998 322 Q CA -0.827 55.141 55.803 0.274 0.000 0.831 322 Q CB 1.402 30.298 28.738 0.263 0.000 1.251 322 Q HN 0.276 nan 8.270 nan 0.000 0.456 323 Q N 4.654 124.533 119.800 0.132 0.000 2.571 323 Q HA 0.370 4.709 4.340 -0.000 0.000 0.243 323 Q C -2.407 173.624 176.000 0.051 0.000 1.055 323 Q CA -1.562 54.288 55.803 0.077 0.000 0.815 323 Q CB 0.890 29.670 28.738 0.071 0.000 1.151 323 Q HN 0.430 nan 8.270 nan 0.000 0.519 324 P HA 0.609 nan 4.420 nan 0.000 0.286 324 P C -0.961 176.359 177.300 0.033 0.000 1.292 324 P CA -0.831 62.292 63.100 0.038 0.000 0.842 324 P CB 0.764 32.476 31.700 0.021 0.000 1.207 325 A N 1.222 124.060 122.820 0.029 0.000 2.583 325 A HA 0.191 4.510 4.320 -0.000 0.000 0.231 325 A C 0.374 177.935 177.584 -0.038 0.000 1.065 325 A CA 0.500 52.538 52.037 0.001 0.000 0.760 325 A CB -0.834 18.161 19.000 -0.008 0.000 1.001 325 A HN 0.691 nan 8.150 nan 0.000 0.509 326 N N 0.201 118.848 118.700 -0.089 0.000 2.932 326 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 326 N C 0.515 175.910 175.510 -0.191 0.000 1.351 326 N CA 0.001 52.984 53.050 -0.112 0.000 0.785 326 N CB 0.147 38.588 38.487 -0.077 0.000 1.501 326 N HN 0.804 nan 8.380 nan 0.000 0.584 327 C N 2.222 121.372 119.300 -0.250 0.000 2.381 327 C HA -0.242 4.218 4.460 -0.000 0.000 0.273 327 C C 2.265 176.999 174.990 -0.427 0.000 1.160 327 C CA 0.928 59.696 59.018 -0.418 0.000 1.817 327 C CB -0.852 26.467 27.740 -0.700 0.000 2.123 327 C HN 0.688 nan 8.230 nan 0.000 0.464 328 K N 1.075 121.281 120.400 -0.323 0.000 1.987 328 K HA -0.139 4.181 4.320 -0.000 0.000 0.216 328 K C 2.205 178.778 176.600 -0.045 0.000 1.051 328 K CA 2.224 58.433 56.287 -0.130 0.000 0.942 328 K CB -0.548 31.921 32.500 -0.052 0.000 0.722 328 K HN 0.560 nan 8.250 nan 0.000 0.444 329 V N 2.036 121.912 119.914 -0.063 0.000 2.317 329 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 329 V C 2.191 178.289 176.094 0.008 0.000 1.065 329 V CA 1.910 64.189 62.300 -0.034 0.000 1.049 329 V CB -0.641 31.135 31.823 -0.078 0.000 0.651 329 V HN 0.369 nan 8.190 nan 0.000 0.450 330 E N 0.319 120.428 120.200 -0.151 0.000 2.012 330 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 330 E C 2.494 179.200 176.600 0.176 0.000 1.007 330 E CA 1.706 57.928 56.400 -0.297 0.000 0.816 330 E CB -0.403 28.942 29.700 -0.591 0.000 0.762 330 E HN 0.520 nan 8.360 nan 0.000 0.451 331 S N 0.998 116.797 115.700 0.165 0.000 2.368 331 S HA -0.200 4.269 4.470 -0.000 0.000 0.226 331 S C 1.919 176.713 174.600 0.323 0.000 1.044 331 S CA 1.225 59.645 58.200 0.366 0.000 1.062 331 S CB -0.346 63.093 63.200 0.397 0.000 0.931 331 S HN 0.135 nan 8.310 nan 0.000 0.440 332 L N 1.640 122.989 121.223 0.211 0.000 2.056 332 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 332 L C 2.330 179.271 176.870 0.118 0.000 1.078 332 L CA 1.917 56.857 54.840 0.167 0.000 0.749 332 L CB -1.367 40.766 42.059 0.124 0.000 0.901 332 L HN 0.252 nan 8.230 nan 0.000 0.433 333 A N -0.313 122.622 122.820 0.191 0.000 1.869 333 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 333 A C 2.238 179.906 177.584 0.140 0.000 1.203 333 A CA 2.576 54.759 52.037 0.243 0.000 0.638 333 A CB -0.622 18.720 19.000 0.570 0.000 0.831 333 A HN 0.493 nan 8.150 nan 0.000 0.450 334 M N -1.860 117.866 119.600 0.210 0.000 2.163 334 M HA -0.178 4.302 4.480 -0.000 0.000 0.258 334 M C 2.186 178.377 176.300 -0.181 0.000 1.071 334 M CA 2.021 57.381 55.300 0.100 0.000 1.093 334 M CB -1.502 31.272 32.600 0.290 0.000 1.285 334 M HN 0.540 nan 8.290 nan 0.000 0.420 335 F N 1.615 121.169 119.950 -0.661 0.000 2.037 335 F HA -0.305 4.221 4.527 -0.000 0.000 0.296 335 F C 2.175 177.598 175.800 -0.629 0.000 1.132 335 F CA 1.933 59.237 58.000 -1.159 0.000 1.211 335 F CB -1.162 37.321 39.000 -0.862 0.000 0.951 335 F HN 0.052 nan 8.300 nan 0.000 0.503 336 L N 0.159 120.932 121.223 -0.749 0.000 1.941 336 L HA -0.264 4.076 4.340 -0.000 0.000 0.224 336 L C 2.881 179.452 176.870 -0.497 0.000 1.081 336 L CA 1.832 56.230 54.840 -0.738 0.000 0.784 336 L CB -1.843 39.936 42.059 -0.467 0.000 0.894 336 L HN 0.436 nan 8.230 nan 0.000 0.436 337 G N -0.696 107.936 108.800 -0.280 0.000 2.740 337 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.224 337 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.224 337 G C 1.421 176.219 174.900 -0.169 0.000 1.156 337 G CA 1.615 46.616 45.100 -0.165 0.000 0.766 337 G HN 0.500 nan 8.290 nan 0.000 0.623 338 E N -0.274 119.822 120.200 -0.174 0.000 2.077 338 E HA 0.007 4.356 4.350 -0.000 0.000 0.193 338 E C 2.664 179.071 176.600 -0.322 0.000 0.989 338 E CA 0.388 56.679 56.400 -0.182 0.000 0.800 338 E CB -0.230 29.392 29.700 -0.130 0.000 0.746 338 E HN 0.450 nan 8.360 nan 0.000 0.452 339 L N 0.768 121.714 121.223 -0.462 0.000 2.089 339 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 339 L C 2.509 179.102 176.870 -0.462 0.000 1.079 339 L CA 1.709 56.257 54.840 -0.487 0.000 0.758 339 L CB -0.626 41.036 42.059 -0.661 0.000 0.891 339 L HN 0.306 nan 8.230 nan 0.000 0.433 340 S N -0.687 114.677 115.700 -0.560 0.000 2.481 340 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 340 S C 1.824 176.223 174.600 -0.336 0.000 0.996 340 S CA 0.395 58.164 58.200 -0.719 0.000 0.942 340 S CB -0.437 62.156 63.200 -1.013 0.000 0.768 340 S HN 0.404 nan 8.310 nan 0.000 0.520 341 L N 0.598 121.647 121.223 -0.290 0.000 2.127 341 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 341 L C 2.400 179.205 176.870 -0.109 0.000 1.089 341 L CA 1.314 56.028 54.840 -0.211 0.000 0.757 341 L CB -0.636 41.251 42.059 -0.286 0.000 0.899 341 L HN 0.349 nan 8.230 nan 0.000 0.434 342 I N -1.078 119.420 120.570 -0.119 0.000 2.406 342 I HA -0.120 4.050 4.170 -0.000 0.000 0.249 342 I C 0.329 176.460 176.117 0.024 0.000 1.122 342 I CA 0.703 61.969 61.300 -0.056 0.000 1.431 342 I CB -0.071 37.850 38.000 -0.132 0.000 1.087 342 I HN 0.078 nan 8.210 nan 0.000 0.424 343 D N 1.635 122.070 120.400 0.059 0.000 2.563 343 D HA 0.306 4.946 4.640 -0.000 0.000 0.222 343 D C 1.281 177.679 176.300 0.163 0.000 1.145 343 D CA 0.061 54.169 54.000 0.180 0.000 1.001 343 D CB 1.000 42.004 40.800 0.340 0.000 1.049 343 D HN 0.129 nan 8.370 nan 0.000 0.515 344 A N 2.075 124.931 122.820 0.059 0.000 1.954 344 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 344 A C 1.177 178.732 177.584 -0.049 0.000 1.199 344 A CA 1.519 53.546 52.037 -0.016 0.000 0.657 344 A CB -0.161 18.770 19.000 -0.115 0.000 0.823 344 A HN 0.432 nan 8.150 nan 0.000 0.463 345 D N -2.145 118.221 120.400 -0.056 0.000 2.217 345 D HA 0.400 5.040 4.640 -0.000 0.000 0.243 345 D C -1.420 174.795 176.300 -0.141 0.000 1.054 345 D CA -2.170 51.760 54.000 -0.117 0.000 0.838 345 D CB 1.496 42.229 40.800 -0.111 0.000 1.162 345 D HN 0.028 nan 8.370 nan 0.000 0.472 346 P HA -0.117 nan 4.420 nan 0.000 0.218 346 P C 1.006 178.061 177.300 -0.408 0.000 1.152 346 P CA 0.678 63.523 63.100 -0.425 0.000 0.826 346 P CB 0.063 31.439 31.700 -0.541 0.000 0.790 347 Y N -0.005 120.243 120.300 -0.087 0.000 2.387 347 Y HA -0.170 4.380 4.550 -0.000 0.000 0.280 347 Y C 2.268 178.127 175.900 -0.068 0.000 1.196 347 Y CA 0.559 58.645 58.100 -0.024 0.000 1.322 347 Y CB -1.654 36.821 38.460 0.026 0.000 0.970 347 Y HN -0.098 nan 8.280 nan 0.000 0.564 348 L N 0.060 121.289 121.223 0.009 0.000 2.353 348 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 348 L C 2.092 178.905 176.870 -0.093 0.000 1.133 348 L CA 1.389 56.219 54.840 -0.016 0.000 0.798 348 L CB -0.519 41.517 42.059 -0.038 0.000 0.922 348 L HN 0.103 nan 8.230 nan 0.000 0.445 349 K N -1.240 118.998 120.400 -0.270 0.000 2.057 349 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 349 K C -0.020 176.379 176.600 -0.334 0.000 1.050 349 K CA 0.804 56.837 56.287 -0.423 0.000 0.935 349 K CB -0.078 31.907 32.500 -0.859 0.000 0.715 349 K HN 0.125 nan 8.250 nan 0.000 0.439 350 Y N 0.800 121.088 120.300 -0.020 0.000 2.320 350 Y HA 0.237 4.787 4.550 -0.000 0.000 0.324 350 Y C 0.719 176.608 175.900 -0.019 0.000 1.190 350 Y CA -0.886 57.197 58.100 -0.028 0.000 1.215 350 Y CB 0.456 38.908 38.460 -0.013 0.000 1.221 350 Y HN -0.144 nan 8.280 nan 0.000 0.486 351 L N 4.704 126.002 121.223 0.124 0.000 2.436 351 L HA 0.190 4.530 4.340 -0.000 0.000 0.265 351 L C -1.379 175.476 176.870 -0.026 0.000 1.168 351 L CA -1.607 53.254 54.840 0.035 0.000 0.815 351 L CB 0.690 42.752 42.059 0.005 0.000 1.109 351 L HN 0.460 nan 8.230 nan 0.000 0.462 352 P HA -0.188 nan 4.420 nan 0.000 0.216 352 P C 1.544 178.661 177.300 -0.305 0.000 1.150 352 P CA 1.410 64.471 63.100 -0.065 0.000 0.843 352 P CB 0.117 31.877 31.700 0.099 0.000 0.787 353 S N -1.597 113.686 115.700 -0.694 0.000 2.419 353 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 353 S C 1.861 176.301 174.600 -0.266 0.000 1.016 353 S CA 1.397 59.073 58.200 -0.873 0.000 0.974 353 S CB -1.570 61.125 63.200 -0.842 0.000 0.786 353 S HN -0.022 nan 8.310 nan 0.000 0.492 354 V N 1.782 121.499 119.914 -0.329 0.000 2.341 354 V HA 0.063 4.183 4.120 -0.000 0.000 0.240 354 V C 2.423 178.322 176.094 -0.324 0.000 1.035 354 V CA 1.227 63.238 62.300 -0.481 0.000 1.033 354 V CB -0.788 30.726 31.823 -0.516 0.000 0.678 354 V HN 0.406 nan 8.190 nan 0.000 0.464 355 I N 1.048 121.498 120.570 -0.200 0.000 2.181 355 I HA -0.370 3.800 4.170 -0.000 0.000 0.247 355 I C 2.584 178.633 176.117 -0.114 0.000 1.081 355 I CA 1.948 63.175 61.300 -0.121 0.000 1.340 355 I CB -0.462 37.526 38.000 -0.019 0.000 1.036 355 I HN 0.341 nan 8.210 nan 0.000 0.417 356 A N 0.397 123.156 122.820 -0.102 0.000 1.968 356 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 356 A C 2.407 180.067 177.584 0.128 0.000 1.169 356 A CA 1.556 53.567 52.037 -0.045 0.000 0.638 356 A CB -1.210 17.670 19.000 -0.200 0.000 0.812 356 A HN 0.470 nan 8.150 nan 0.000 0.446 357 G N -0.194 108.649 108.800 0.071 0.000 2.433 357 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.216 357 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.216 357 G C 1.779 176.474 174.900 -0.342 0.000 1.186 357 G CA 1.401 46.361 45.100 -0.234 0.000 0.779 357 G HN 0.814 nan 8.290 nan 0.000 0.543 358 A N 0.867 123.498 122.820 -0.315 0.000 1.997 358 A HA 0.119 4.439 4.320 -0.000 0.000 0.221 358 A C 2.684 180.225 177.584 -0.071 0.000 1.172 358 A CA 2.617 54.513 52.037 -0.234 0.000 0.645 358 A CB -0.561 18.297 19.000 -0.237 0.000 0.813 358 A HN 0.824 nan 8.150 nan 0.000 0.454 359 A N -1.680 121.135 122.820 -0.008 0.000 1.871 359 A HA 0.240 4.560 4.320 -0.000 0.000 0.211 359 A C 1.971 179.652 177.584 0.162 0.000 1.207 359 A CA 1.105 53.167 52.037 0.041 0.000 0.620 359 A CB -0.663 18.348 19.000 0.018 0.000 0.860 359 A HN 0.619 nan 8.150 nan 0.000 0.450 360 F N 0.774 120.813 119.950 0.150 0.000 2.095 360 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 360 F C 2.273 178.251 175.800 0.297 0.000 1.104 360 F CA 2.272 60.455 58.000 0.306 0.000 1.232 360 F CB -0.580 38.720 39.000 0.500 0.000 0.987 360 F HN 0.515 nan 8.300 nan 0.000 0.475 361 H N 0.228 119.369 119.070 0.118 0.000 2.274 361 H HA -0.206 4.350 4.556 -0.000 0.000 0.296 361 H C 2.411 177.744 175.328 0.009 0.000 1.061 361 H CA 2.206 58.274 56.048 0.033 0.000 1.226 361 H CB -0.861 28.884 29.762 -0.029 0.000 1.370 361 H HN 0.344 nan 8.280 nan 0.000 0.507 362 L N 1.220 122.491 121.223 0.079 0.000 2.095 362 L HA -0.328 4.012 4.340 -0.000 0.000 0.229 362 L C 2.881 179.769 176.870 0.030 0.000 1.097 362 L CA 2.775 57.647 54.840 0.053 0.000 0.813 362 L CB -1.234 40.896 42.059 0.119 0.000 0.907 362 L HN 0.521 nan 8.230 nan 0.000 0.445 363 A N -1.844 120.983 122.820 0.011 0.000 1.902 363 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 363 A C 2.088 179.638 177.584 -0.057 0.000 1.181 363 A CA 1.702 53.747 52.037 0.014 0.000 0.623 363 A CB -0.730 18.301 19.000 0.052 0.000 0.818 363 A HN 0.394 nan 8.150 nan 0.000 0.443 364 L N -1.611 119.499 121.223 -0.188 0.000 1.924 364 L HA -0.197 4.143 4.340 -0.000 0.000 0.222 364 L C 2.327 179.132 176.870 -0.110 0.000 1.081 364 L CA 2.476 57.194 54.840 -0.203 0.000 0.780 364 L CB -1.444 40.449 42.059 -0.277 0.000 0.891 364 L HN 0.578 nan 8.230 nan 0.000 0.434 365 Y N -0.014 120.118 120.300 -0.280 0.000 2.172 365 Y HA -0.402 4.148 4.550 -0.000 0.000 0.280 365 Y C 2.464 178.305 175.900 -0.099 0.000 1.209 365 Y CA 2.566 60.540 58.100 -0.210 0.000 1.171 365 Y CB -0.754 37.514 38.460 -0.320 0.000 0.965 365 Y HN 0.298 nan 8.280 nan 0.000 0.520 366 T N -0.629 113.902 114.554 -0.039 0.000 2.643 366 T HA -0.161 4.189 4.350 -0.000 0.000 0.264 366 T C 1.864 176.509 174.700 -0.092 0.000 1.045 366 T CA 2.094 64.171 62.100 -0.038 0.000 1.155 366 T CB -0.656 68.296 68.868 0.140 0.000 0.863 366 T HN 0.220 nan 8.240 nan 0.000 0.420 367 V N 1.194 121.075 119.914 -0.055 0.000 3.129 367 V HA 0.055 4.174 4.120 -0.000 0.000 0.259 367 V C 2.273 178.320 176.094 -0.079 0.000 1.116 367 V CA 1.689 63.960 62.300 -0.048 0.000 1.127 367 V CB -0.282 31.528 31.823 -0.022 0.000 0.742 367 V HN 0.752 nan 8.190 nan 0.000 0.474 368 T N -3.916 110.571 114.554 -0.111 0.000 3.186 368 T HA 0.263 4.613 4.350 -0.000 0.000 0.292 368 T C 1.452 176.076 174.700 -0.126 0.000 0.915 368 T CA 1.017 63.060 62.100 -0.095 0.000 0.902 368 T CB 0.562 69.393 68.868 -0.062 0.000 1.192 368 T HN 0.824 nan 8.240 nan 0.000 0.563 369 G N 1.841 110.502 108.800 -0.232 0.000 2.200 369 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 369 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 369 G C 0.136 175.009 174.900 -0.045 0.000 0.993 369 G CA 1.212 46.116 45.100 -0.327 0.000 0.701 369 G HN 0.737 nan 8.290 nan 0.000 0.524 370 Q N -0.784 119.010 119.800 -0.011 0.000 2.422 370 Q HA 0.721 5.060 4.340 -0.000 0.000 0.179 370 Q C 0.548 176.612 176.000 0.106 0.000 1.119 370 Q CA 0.352 56.190 55.803 0.059 0.000 1.063 370 Q CB 0.617 29.375 28.738 0.034 0.000 2.493 370 Q HN 0.339 nan 8.270 nan 0.000 0.545 371 S N -2.012 113.765 115.700 0.129 0.000 2.595 371 S HA 0.110 4.580 4.470 -0.000 0.000 0.270 371 S C -2.103 172.755 174.600 0.430 0.000 1.145 371 S CA -0.764 57.593 58.200 0.263 0.000 0.825 371 S CB 0.386 63.805 63.200 0.365 0.000 1.107 371 S HN 0.619 nan 8.310 nan 0.000 0.461 372 W N 5.164 126.746 121.300 0.470 0.000 2.574 372 W HA -0.015 4.645 4.660 -0.000 0.000 0.375 372 W C -2.309 174.317 176.519 0.178 0.000 1.010 372 W CA -0.442 57.074 57.345 0.285 0.000 1.062 372 W CB 0.227 29.765 29.460 0.130 0.000 1.129 372 W HN 0.400 nan 8.180 nan 0.000 0.596 373 P HA -0.059 nan 4.420 nan 0.000 0.275 373 P C 0.119 177.241 177.300 -0.298 0.000 1.228 373 P CA 0.327 63.382 63.100 -0.075 0.000 0.786 373 P CB 1.288 32.994 31.700 0.010 0.000 0.927 374 E N 2.137 122.244 120.200 -0.156 0.000 2.204 374 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 374 E C 1.574 178.049 176.600 -0.207 0.000 0.989 374 E CA 1.556 57.854 56.400 -0.169 0.000 0.824 374 E CB -0.582 29.078 29.700 -0.066 0.000 0.756 374 E HN 0.417 nan 8.360 nan 0.000 0.477 375 S N -0.498 115.106 115.700 -0.160 0.000 2.547 375 S HA -0.029 4.440 4.470 -0.000 0.000 0.235 375 S C 1.736 176.143 174.600 -0.322 0.000 0.980 375 S CA 0.517 58.653 58.200 -0.107 0.000 0.941 375 S CB -0.133 63.131 63.200 0.106 0.000 0.763 375 S HN 0.333 nan 8.310 nan 0.000 0.532 376 L N 0.008 120.848 121.223 -0.638 0.000 2.515 376 L HA 0.319 4.659 4.340 -0.000 0.000 0.223 376 L C 2.076 178.533 176.870 -0.689 0.000 1.079 376 L CA 0.209 54.481 54.840 -0.945 0.000 0.857 376 L CB -0.220 40.878 42.059 -1.602 0.000 1.050 376 L HN 0.290 nan 8.230 nan 0.000 0.476 377 I N -0.058 120.161 120.570 -0.584 0.000 2.127 377 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 377 I C 2.699 178.729 176.117 -0.145 0.000 1.075 377 I CA 1.462 62.644 61.300 -0.197 0.000 1.334 377 I CB -0.344 37.591 38.000 -0.109 0.000 1.040 377 I HN 0.213 nan 8.210 nan 0.000 0.405 378 R N 0.992 121.391 120.500 -0.167 0.000 2.091 378 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 378 R C 2.361 178.574 176.300 -0.144 0.000 1.136 378 R CA 1.865 57.893 56.100 -0.120 0.000 0.959 378 R CB -0.113 30.132 30.300 -0.092 0.000 0.856 378 R HN 0.280 nan 8.270 nan 0.000 0.437 379 K N -0.862 119.400 120.400 -0.231 0.000 2.137 379 K HA -0.056 4.263 4.320 -0.000 0.000 0.202 379 K C 1.686 178.104 176.600 -0.304 0.000 1.052 379 K CA 1.647 57.764 56.287 -0.283 0.000 0.961 379 K CB 0.198 32.463 32.500 -0.391 0.000 0.741 379 K HN 0.248 nan 8.250 nan 0.000 0.452 380 T N -3.607 110.804 114.554 -0.239 0.000 2.990 380 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 380 T C 1.178 175.697 174.700 -0.302 0.000 1.041 380 T CA 0.587 62.606 62.100 -0.136 0.000 1.010 380 T CB 0.368 69.242 68.868 0.009 0.000 1.003 380 T HN 0.349 nan 8.240 nan 0.000 0.499 381 G N 0.993 109.697 108.800 -0.159 0.000 2.176 381 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 381 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 381 G C -0.423 174.466 174.900 -0.017 0.000 1.024 381 G CA 0.252 45.293 45.100 -0.098 0.000 0.755 381 G HN 0.607 nan 8.290 nan 0.000 0.507 382 Y N 1.092 121.490 120.300 0.164 0.000 2.334 382 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 382 Y C 1.114 177.189 175.900 0.291 0.000 0.960 382 Y CA -0.810 57.390 58.100 0.167 0.000 1.164 382 Y CB 1.324 39.866 38.460 0.137 0.000 1.155 382 Y HN 0.346 nan 8.280 nan 0.000 0.478 383 T N -0.596 114.134 114.554 0.293 0.000 2.824 383 T HA 0.212 4.562 4.350 -0.000 0.000 0.277 383 T C 1.213 175.974 174.700 0.101 0.000 0.975 383 T CA -0.642 61.596 62.100 0.230 0.000 0.966 383 T CB 0.842 69.781 68.868 0.117 0.000 1.054 383 T HN 0.426 nan 8.240 nan 0.000 0.533 384 L N 0.717 121.980 121.223 0.066 0.000 1.978 384 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 384 L C 2.750 179.533 176.870 -0.144 0.000 1.075 384 L CA 2.101 56.866 54.840 -0.125 0.000 0.767 384 L CB -1.529 40.477 42.059 -0.088 0.000 0.890 384 L HN 0.965 nan 8.230 nan 0.000 0.434 385 E N -0.564 119.595 120.200 -0.068 0.000 2.019 385 E HA -0.286 4.064 4.350 -0.000 0.000 0.208 385 E C 2.313 178.860 176.600 -0.089 0.000 1.030 385 E CA 2.314 58.673 56.400 -0.068 0.000 0.856 385 E CB -0.404 29.279 29.700 -0.028 0.000 0.781 385 E HN 0.616 nan 8.360 nan 0.000 0.471 386 S N 0.290 115.962 115.700 -0.046 0.000 2.409 386 S HA -0.280 4.189 4.470 -0.000 0.000 0.237 386 S C 2.026 176.515 174.600 -0.184 0.000 1.060 386 S CA 1.773 59.940 58.200 -0.055 0.000 1.052 386 S CB -0.869 62.363 63.200 0.053 0.000 0.871 386 S HN 0.325 nan 8.310 nan 0.000 0.465 387 L N 1.235 122.297 121.223 -0.269 0.000 2.141 387 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 387 L C 2.798 179.460 176.870 -0.346 0.000 1.094 387 L CA 1.516 56.110 54.840 -0.409 0.000 0.763 387 L CB -0.632 41.103 42.059 -0.540 0.000 0.908 387 L HN 0.419 nan 8.230 nan 0.000 0.437 388 K N 0.848 121.098 120.400 -0.250 0.000 2.049 388 K HA -0.228 4.092 4.320 -0.000 0.000 0.219 388 K C -0.543 175.956 176.600 -0.167 0.000 1.056 388 K CA 2.421 58.594 56.287 -0.191 0.000 0.946 388 K CB -0.962 31.461 32.500 -0.129 0.000 0.723 388 K HN 0.185 nan 8.250 nan 0.000 0.453 389 P HA -0.142 nan 4.420 nan 0.000 0.219 389 P C 1.524 178.724 177.300 -0.168 0.000 1.146 389 P CA 1.121 64.182 63.100 -0.065 0.000 0.808 389 P CB -0.183 31.530 31.700 0.022 0.000 0.779 390 C N -1.154 117.819 119.300 -0.545 0.000 2.486 390 C HA 0.043 4.503 4.460 -0.000 0.000 0.279 390 C C 2.603 177.397 174.990 -0.326 0.000 1.302 390 C CA 0.130 58.613 59.018 -0.892 0.000 1.720 390 C CB -1.967 25.097 27.740 -1.127 0.000 2.030 390 C HN 0.054 nan 8.230 nan 0.000 0.490 391 L N 0.940 121.998 121.223 -0.276 0.000 2.079 391 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 391 L C 2.428 179.271 176.870 -0.045 0.000 1.081 391 L CA 2.042 56.788 54.840 -0.156 0.000 0.752 391 L CB -0.679 41.251 42.059 -0.215 0.000 0.896 391 L HN 0.308 nan 8.230 nan 0.000 0.433 392 M N -1.314 118.261 119.600 -0.041 0.000 2.064 392 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 392 M C 1.956 178.315 176.300 0.098 0.000 1.073 392 M CA 1.489 56.810 55.300 0.036 0.000 1.124 392 M CB -1.240 31.368 32.600 0.013 0.000 1.326 392 M HN 0.174 nan 8.290 nan 0.000 0.410 393 D N 0.784 121.224 120.400 0.066 0.000 2.116 393 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 393 D C 1.988 178.427 176.300 0.231 0.000 0.998 393 D CA 1.037 55.089 54.000 0.087 0.000 0.836 393 D CB -0.421 40.362 40.800 -0.028 0.000 0.951 393 D HN 0.123 nan 8.370 nan 0.000 0.449 394 L N 0.323 121.697 121.223 0.252 0.000 2.079 394 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 394 L C 2.128 179.144 176.870 0.244 0.000 1.081 394 L CA 1.704 56.703 54.840 0.265 0.000 0.752 394 L CB -0.758 41.373 42.059 0.120 0.000 0.896 394 L HN 0.114 nan 8.230 nan 0.000 0.433 395 H N -1.193 117.953 119.070 0.125 0.000 2.276 395 H HA -0.127 4.429 4.556 -0.000 0.000 0.301 395 H C 2.131 177.537 175.328 0.129 0.000 1.073 395 H CA 1.751 57.882 56.048 0.137 0.000 1.311 395 H CB 0.033 29.839 29.762 0.074 0.000 1.379 395 H HN 0.258 nan 8.280 nan 0.000 0.494 396 Q N 0.066 119.899 119.800 0.055 0.000 1.914 396 Q HA -0.195 4.144 4.340 -0.000 0.000 0.222 396 Q C 2.422 178.455 176.000 0.055 0.000 1.031 396 Q CA 2.334 58.133 55.803 -0.007 0.000 0.886 396 Q CB -1.386 27.380 28.738 0.046 0.000 0.982 396 Q HN 0.520 nan 8.270 nan 0.000 0.417 397 T N 0.917 115.558 114.554 0.144 0.000 2.718 397 T HA -0.231 4.118 4.350 -0.000 0.000 0.266 397 T C 1.503 176.283 174.700 0.133 0.000 1.033 397 T CA 1.803 63.998 62.100 0.158 0.000 1.151 397 T CB -0.451 68.550 68.868 0.222 0.000 0.853 397 T HN 0.287 nan 8.240 nan 0.000 0.466 398 Y N 1.133 121.412 120.300 -0.035 0.000 2.220 398 Y HA 0.073 4.623 4.550 -0.000 0.000 0.291 398 Y C 2.104 177.994 175.900 -0.018 0.000 1.129 398 Y CA 0.334 58.408 58.100 -0.044 0.000 1.161 398 Y CB -0.795 37.668 38.460 0.004 0.000 0.997 398 Y HN 0.173 nan 8.280 nan 0.000 0.522 399 L N 0.105 121.307 121.223 -0.034 0.000 2.017 399 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 399 L C 1.794 178.645 176.870 -0.031 0.000 1.073 399 L CA 1.759 56.501 54.840 -0.163 0.000 0.745 399 L CB -0.512 41.405 42.059 -0.236 0.000 0.894 399 L HN 0.121 nan 8.230 nan 0.000 0.432 400 K N -0.347 120.070 120.400 0.028 0.000 2.504 400 K HA 0.121 4.441 4.320 -0.000 0.000 0.199 400 K C 1.641 178.320 176.600 0.132 0.000 1.028 400 K CA 0.267 56.593 56.287 0.066 0.000 1.164 400 K CB 0.323 32.864 32.500 0.069 0.000 0.877 400 K HN 0.195 nan 8.250 nan 0.000 0.508 401 A N 2.166 125.084 122.820 0.164 0.000 1.968 401 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 401 A C -0.719 176.980 177.584 0.191 0.000 1.169 401 A CA 0.733 52.889 52.037 0.197 0.000 0.638 401 A CB -0.782 18.375 19.000 0.263 0.000 0.812 401 A HN 0.146 nan 8.150 nan 0.000 0.446 402 P HA -0.099 nan 4.420 nan 0.000 0.233 402 P C 0.897 178.261 177.300 0.106 0.000 1.167 402 P CA 1.171 64.345 63.100 0.124 0.000 0.770 402 P CB -0.028 31.728 31.700 0.092 0.000 0.837 403 Q N -1.973 117.892 119.800 0.109 0.000 2.172 403 Q HA 0.080 4.420 4.340 -0.000 0.000 0.217 403 Q C 0.198 176.259 176.000 0.100 0.000 0.832 403 Q CA -0.391 55.462 55.803 0.084 0.000 1.010 403 Q CB -0.145 28.622 28.738 0.048 0.000 1.133 403 Q HN 0.197 nan 8.270 nan 0.000 0.489 404 H N 0.047 119.147 119.070 0.050 0.000 2.482 404 H HA 0.406 4.961 4.556 -0.000 0.000 0.344 404 H C 0.470 175.824 175.328 0.044 0.000 1.151 404 H CA 0.583 56.658 56.048 0.045 0.000 1.300 404 H CB 1.942 31.735 29.762 0.051 0.000 1.494 404 H HN 0.243 nan 8.280 nan 0.000 0.542 405 A N 3.510 126.362 122.820 0.053 0.000 2.019 405 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 405 A C 0.525 178.248 177.584 0.232 0.000 1.164 405 A CA 1.075 53.179 52.037 0.112 0.000 0.644 405 A CB 0.005 19.005 19.000 0.001 0.000 0.805 405 A HN 0.650 nan 8.150 nan 0.000 0.449 406 Q N -0.678 119.371 119.800 0.415 0.000 2.325 406 Q HA 0.464 4.803 4.340 -0.000 0.000 0.270 406 Q C -0.137 175.930 176.000 0.112 0.000 1.020 406 Q CA -0.208 55.713 55.803 0.198 0.000 0.785 406 Q CB 1.776 30.601 28.738 0.146 0.000 1.259 406 Q HN 0.335 nan 8.270 nan 0.000 0.452 407 Q N 0.495 120.358 119.800 0.106 0.000 2.189 407 Q HA 0.188 4.527 4.340 -0.000 0.000 0.223 407 Q C 0.465 176.524 176.000 0.099 0.000 0.828 407 Q CA 0.080 55.943 55.803 0.101 0.000 0.967 407 Q CB 1.008 29.806 28.738 0.100 0.000 1.139 407 Q HN 0.562 nan 8.270 nan 0.000 0.497 408 S N 0.954 116.710 115.700 0.093 0.000 2.402 408 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 408 S C 1.950 176.620 174.600 0.116 0.000 1.021 408 S CA 0.739 58.997 58.200 0.097 0.000 0.974 408 S CB 0.027 63.285 63.200 0.097 0.000 0.800 408 S HN 0.313 nan 8.310 nan 0.000 0.484 409 I N 1.193 121.839 120.570 0.128 0.000 2.133 409 I HA -0.169 4.001 4.170 -0.000 0.000 0.238 409 I C 2.801 179.083 176.117 0.274 0.000 1.074 409 I CA 1.121 62.546 61.300 0.209 0.000 1.342 409 I CB -0.344 37.733 38.000 0.128 0.000 1.053 409 I HN 0.171 nan 8.210 nan 0.000 0.404 410 R N 0.644 121.288 120.500 0.240 0.000 2.134 410 R HA -0.228 4.112 4.340 -0.000 0.000 0.248 410 R C 2.270 178.611 176.300 0.069 0.000 1.143 410 R CA 1.832 58.024 56.100 0.154 0.000 0.957 410 R CB -0.282 30.115 30.300 0.162 0.000 0.867 410 R HN 0.425 nan 8.270 nan 0.000 0.441 411 E N 0.415 120.667 120.200 0.086 0.000 2.031 411 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 411 E C 1.824 178.456 176.600 0.053 0.000 0.994 411 E CA 0.823 57.258 56.400 0.058 0.000 0.800 411 E CB -0.320 29.415 29.700 0.057 0.000 0.752 411 E HN 0.300 nan 8.360 nan 0.000 0.447 412 K N 0.284 120.733 120.400 0.080 0.000 2.071 412 K HA -0.218 4.101 4.320 -0.000 0.000 0.217 412 K C 1.394 177.964 176.600 -0.050 0.000 1.054 412 K CA 1.739 58.051 56.287 0.042 0.000 0.937 412 K CB -0.271 32.287 32.500 0.096 0.000 0.719 412 K HN 0.136 nan 8.250 nan 0.000 0.454 413 Y N 0.549 120.785 120.300 -0.107 0.000 2.547 413 Y HA 0.100 4.649 4.550 -0.000 0.000 0.325 413 Y C 1.469 177.285 175.900 -0.139 0.000 1.165 413 Y CA 0.203 58.201 58.100 -0.170 0.000 1.300 413 Y CB 0.296 38.469 38.460 -0.478 0.000 1.126 413 Y HN 0.050 nan 8.280 nan 0.000 0.513 414 K N -0.032 120.371 120.400 0.004 0.000 2.284 414 K HA 0.058 4.377 4.320 -0.000 0.000 0.198 414 K C 0.220 176.820 176.600 0.001 0.000 1.048 414 K CA 0.133 56.420 56.287 -0.001 0.000 0.987 414 K CB 0.104 32.605 32.500 0.002 0.000 0.800 414 K HN 0.467 nan 8.250 nan 0.000 0.486 415 N N 0.322 119.020 118.700 -0.003 0.000 2.326 415 N HA -0.050 4.690 4.740 -0.000 0.000 0.239 415 N C 0.957 176.425 175.510 -0.070 0.000 1.301 415 N CA -0.056 52.973 53.050 -0.035 0.000 0.909 415 N CB 0.790 39.250 38.487 -0.045 0.000 1.156 415 N HN -0.049 nan 8.380 nan 0.000 0.462 416 S N 0.366 115.994 115.700 -0.119 0.000 2.387 416 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 416 S C 1.703 176.102 174.600 -0.336 0.000 1.026 416 S CA 0.663 58.752 58.200 -0.185 0.000 0.972 416 S CB -0.275 62.830 63.200 -0.160 0.000 0.814 416 S HN 0.567 nan 8.310 nan 0.000 0.477 417 K N 1.405 121.611 120.400 -0.323 0.000 2.097 417 K HA -0.243 4.077 4.320 -0.000 0.000 0.223 417 K C 0.589 176.834 176.600 -0.592 0.000 1.049 417 K CA 2.125 58.120 56.287 -0.487 0.000 0.956 417 K CB -0.617 31.558 32.500 -0.542 0.000 0.746 417 K HN 0.565 nan 8.250 nan 0.000 0.461 418 Y N -0.505 119.688 120.300 -0.178 0.000 2.756 418 Y HA 0.198 4.748 4.550 -0.000 0.000 0.300 418 Y C -0.399 175.597 175.900 0.161 0.000 1.113 418 Y CA -0.017 58.097 58.100 0.024 0.000 1.291 418 Y CB -0.262 38.093 38.460 -0.175 0.000 1.175 418 Y HN 0.282 nan 8.280 nan 0.000 0.534 419 H N -1.723 117.379 119.070 0.054 0.000 2.958 419 H HA -0.185 4.371 4.556 -0.000 0.000 0.274 419 H C 1.711 177.069 175.328 0.050 0.000 1.184 419 H CA 0.607 56.681 56.048 0.045 0.000 1.143 419 H CB -1.574 28.221 29.762 0.054 0.000 1.297 419 H HN 0.552 nan 8.280 nan 0.000 0.356 420 G N -0.610 108.251 108.800 0.100 0.000 2.258 420 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.274 420 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.274 420 G C 1.292 176.233 174.900 0.067 0.000 1.021 420 G CA 1.197 46.337 45.100 0.066 0.000 0.798 420 G HN 1.122 nan 8.290 nan 0.000 0.507 421 V N -1.409 118.568 119.914 0.105 0.000 2.407 421 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 421 V C 2.884 178.946 176.094 -0.054 0.000 1.055 421 V CA 2.632 64.976 62.300 0.074 0.000 1.049 421 V CB -1.172 30.736 31.823 0.142 0.000 0.662 421 V HN 1.144 nan 8.190 nan 0.000 0.455 422 S N 1.508 117.042 115.700 -0.277 0.000 2.440 422 S HA -0.132 4.338 4.470 -0.000 0.000 0.240 422 S C 1.841 176.407 174.600 -0.056 0.000 1.014 422 S CA 2.055 59.986 58.200 -0.448 0.000 0.980 422 S CB -0.976 61.843 63.200 -0.635 0.000 0.775 422 S HN 0.662 nan 8.310 nan 0.000 0.499 423 L N 0.515 121.734 121.223 -0.006 0.000 2.270 423 L HA 0.233 4.573 4.340 -0.000 0.000 0.210 423 L C 1.092 178.006 176.870 0.073 0.000 1.104 423 L CA 0.006 54.871 54.840 0.041 0.000 0.804 423 L CB -0.734 41.342 42.059 0.028 0.000 0.937 423 L HN 0.256 nan 8.230 nan 0.000 0.450 424 L N 1.428 122.708 121.223 0.095 0.000 2.558 424 L HA -0.151 4.189 4.340 -0.000 0.000 0.301 424 L C -0.137 176.814 176.870 0.135 0.000 1.267 424 L CA 0.555 55.467 54.840 0.119 0.000 0.854 424 L CB -0.098 42.058 42.059 0.162 0.000 1.103 424 L HN 0.360 nan 8.230 nan 0.000 0.522 425 N N 2.995 121.740 118.700 0.076 0.000 2.424 425 N HA 0.416 5.156 4.740 -0.000 0.000 0.271 425 N C -2.443 173.037 175.510 -0.048 0.000 0.985 425 N CA -1.289 51.766 53.050 0.009 0.000 0.921 425 N CB 0.839 39.324 38.487 -0.003 0.000 1.149 425 N HN 0.395 nan 8.380 nan 0.000 0.492 426 P HA 0.205 nan 4.420 nan 0.000 0.274 426 P C -2.435 174.807 177.300 -0.097 0.000 1.260 426 P CA -0.854 62.008 63.100 -0.395 0.000 0.793 426 P CB -0.152 30.777 31.700 -1.286 0.000 1.048 427 P HA 0.068 nan 4.420 nan 0.000 0.271 427 P C 0.266 177.673 177.300 0.180 0.000 1.244 427 P CA 0.139 63.344 63.100 0.175 0.000 0.793 427 P CB 0.846 32.760 31.700 0.356 0.000 0.984 428 E N -0.962 119.335 120.200 0.162 0.000 2.498 428 E HA 0.094 4.444 4.350 -0.000 0.000 0.203 428 E C -0.611 176.118 176.600 0.215 0.000 1.013 428 E CA -0.011 56.474 56.400 0.143 0.000 0.927 428 E CB 0.388 30.125 29.700 0.062 0.000 1.012 428 E HN 0.577 nan 8.360 nan 0.000 0.482 429 T N -2.486 112.193 114.554 0.209 0.000 3.159 429 T HA 0.246 4.595 4.350 -0.000 0.000 0.343 429 T C 0.259 174.924 174.700 -0.058 0.000 1.364 429 T CA -0.741 61.425 62.100 0.111 0.000 1.102 429 T CB 0.966 69.878 68.868 0.074 0.000 1.263 429 T HN -0.020 nan 8.240 nan 0.000 0.477 430 L N 1.269 122.359 121.223 -0.222 0.000 2.529 430 L HA 0.236 4.576 4.340 -0.000 0.000 0.223 430 L C 0.400 177.067 176.870 -0.339 0.000 1.113 430 L CA 0.388 54.986 54.840 -0.402 0.000 0.861 430 L CB -0.588 41.173 42.059 -0.497 0.000 1.012 430 L HN 0.977 nan 8.230 nan 0.000 0.461 431 N N -0.194 118.397 118.700 -0.182 0.000 2.783 431 N HA -0.167 4.573 4.740 -0.000 0.000 0.247 431 N C -0.563 174.874 175.510 -0.120 0.000 1.089 431 N CA 0.195 53.169 53.050 -0.127 0.000 0.690 431 N CB -1.019 37.389 38.487 -0.131 0.000 0.991 431 N HN 0.181 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.155 121.223 -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 54.776 54.840 -0.106 0.000 0.813 432 L CB 0.000 41.973 42.059 -0.143 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502