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 1h27_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 0.000 175.832 176.094 -0.436 0.000 1.182 175 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 175 V CB 0.000 31.938 31.823 0.191 0.000 1.184 176 P HA -0.087 nan 4.420 nan 0.000 0.236 176 P C 1.010 178.142 177.300 -0.281 0.000 1.172 176 P CA 1.255 63.952 63.100 -0.672 0.000 0.759 176 P CB 0.398 31.860 31.700 -0.397 0.000 0.843 177 D N -0.477 119.781 120.400 -0.236 0.000 2.178 177 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 177 D C 0.898 176.940 176.300 -0.429 0.000 0.980 177 D CA 1.230 55.025 54.000 -0.341 0.000 0.842 177 D CB -0.040 40.488 40.800 -0.453 0.000 0.948 177 D HN 0.273 nan 8.370 nan 0.000 0.472 178 Y N -1.612 118.736 120.300 0.081 0.000 2.453 178 Y HA 0.127 4.677 4.550 -0.000 0.000 0.247 178 Y C 1.837 177.856 175.900 0.198 0.000 1.124 178 Y CA -0.453 57.717 58.100 0.118 0.000 1.243 178 Y CB 0.129 38.646 38.460 0.095 0.000 1.213 178 Y HN -0.040 nan 8.280 nan 0.000 0.523 179 H N 0.748 119.903 119.070 0.142 0.000 2.319 179 H HA -0.219 4.337 4.556 -0.000 0.000 0.297 179 H C 2.105 177.519 175.328 0.143 0.000 1.097 179 H CA 2.058 58.179 56.048 0.122 0.000 1.285 179 H CB -0.038 29.773 29.762 0.081 0.000 1.368 179 H HN 0.465 nan 8.280 nan 0.000 0.495 180 E N 0.161 120.512 120.200 0.252 0.000 2.072 180 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 180 E C 1.369 178.098 176.600 0.215 0.000 0.982 180 E CA 1.100 57.625 56.400 0.208 0.000 0.803 180 E CB 0.159 29.939 29.700 0.133 0.000 0.755 180 E HN 0.399 nan 8.360 nan 0.000 0.453 181 D N 0.797 121.314 120.400 0.195 0.000 2.104 181 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 181 D C 2.078 178.500 176.300 0.203 0.000 0.994 181 D CA 1.165 55.279 54.000 0.190 0.000 0.830 181 D CB -0.267 40.662 40.800 0.214 0.000 0.959 181 D HN 0.331 nan 8.370 nan 0.000 0.452 182 I N 0.478 121.172 120.570 0.207 0.000 2.179 182 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 182 I C 2.537 178.746 176.117 0.152 0.000 1.088 182 I CA 1.113 62.514 61.300 0.168 0.000 1.357 182 I CB -0.386 37.678 38.000 0.106 0.000 1.051 182 I HN 0.171 nan 8.210 nan 0.000 0.409 183 H N 0.886 120.012 119.070 0.093 0.000 2.353 183 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 183 H C 2.116 177.536 175.328 0.153 0.000 1.090 183 H CA 2.061 58.168 56.048 0.099 0.000 1.327 183 H CB 0.080 29.925 29.762 0.137 0.000 1.383 183 H HN 0.222 nan 8.280 nan 0.000 0.508 184 T N 0.463 115.086 114.554 0.115 0.000 2.746 184 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 184 T C 1.696 176.445 174.700 0.081 0.000 1.039 184 T CA 1.460 63.607 62.100 0.079 0.000 1.142 184 T CB -0.632 68.324 68.868 0.148 0.000 0.866 184 T HN 0.434 nan 8.240 nan 0.000 0.444 185 Y N 1.526 121.829 120.300 0.005 0.000 2.242 185 Y HA 0.034 4.584 4.550 0.000 0.000 0.291 185 Y C 1.882 177.775 175.900 -0.012 0.000 1.137 185 Y CA 0.922 59.023 58.100 0.003 0.000 1.181 185 Y CB -0.437 38.028 38.460 0.010 0.000 0.989 185 Y HN 0.144 nan 8.280 nan 0.000 0.527 186 L N -0.522 120.611 121.223 -0.149 0.000 2.217 186 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 186 L C 2.498 179.359 176.870 -0.015 0.000 1.107 186 L CA 0.648 55.361 54.840 -0.211 0.000 0.783 186 L CB -0.423 41.432 42.059 -0.341 0.000 0.919 186 L HN 0.061 nan 8.230 nan 0.000 0.442 187 R N 0.208 120.705 120.500 -0.005 0.000 2.092 187 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 187 R C 2.000 178.285 176.300 -0.025 0.000 1.119 187 R CA 1.109 57.217 56.100 0.014 0.000 0.970 187 R CB -0.352 29.893 30.300 -0.091 0.000 0.864 187 R HN 0.482 nan 8.270 nan 0.000 0.440 188 E N 0.051 120.205 120.200 -0.077 0.000 2.047 188 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 188 E C 1.653 178.175 176.600 -0.131 0.000 0.987 188 E CA 0.955 57.304 56.400 -0.085 0.000 0.799 188 E CB 0.154 29.811 29.700 -0.072 0.000 0.752 188 E HN 0.040 nan 8.360 nan 0.000 0.449 189 M N 1.047 120.491 119.600 -0.260 0.000 2.319 189 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 189 M C 2.065 178.313 176.300 -0.086 0.000 1.068 189 M CA 1.301 56.461 55.300 -0.232 0.000 1.118 189 M CB -0.927 31.431 32.600 -0.403 0.000 1.395 189 M HN 0.258 nan 8.290 nan 0.000 0.435 190 E N 0.100 120.288 120.200 -0.019 0.000 2.153 190 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 190 E C 1.786 178.402 176.600 0.026 0.000 0.988 190 E CA 1.348 57.776 56.400 0.047 0.000 0.811 190 E CB -0.520 29.253 29.700 0.122 0.000 0.746 190 E HN 0.275 nan 8.360 nan 0.000 0.466 191 V N 1.541 121.460 119.914 0.009 0.000 2.453 191 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 191 V C 2.164 178.260 176.094 0.003 0.000 1.048 191 V CA 2.057 64.363 62.300 0.009 0.000 1.049 191 V CB -0.376 31.452 31.823 0.008 0.000 0.672 191 V HN 0.249 nan 8.190 nan 0.000 0.457 192 K N -0.784 119.610 120.400 -0.010 0.000 2.217 192 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 192 K C 1.789 178.388 176.600 -0.003 0.000 1.051 192 K CA 1.354 57.636 56.287 -0.009 0.000 0.952 192 K CB -0.257 32.233 32.500 -0.018 0.000 0.736 192 K HN 0.398 nan 8.250 nan 0.000 0.453 193 C N 1.506 120.806 119.300 0.001 0.000 2.754 193 C HA 0.149 4.609 4.460 -0.000 0.000 0.276 193 C C 0.829 175.838 174.990 0.031 0.000 1.264 193 C CA -0.803 58.224 59.018 0.014 0.000 1.700 193 C CB -1.019 26.732 27.740 0.017 0.000 1.885 193 C HN 0.292 nan 8.230 nan 0.000 0.607 194 K N 2.173 122.592 120.400 0.030 0.000 2.350 194 K HA 0.230 4.550 4.320 -0.000 0.000 0.279 194 K C -2.208 174.419 176.600 0.044 0.000 1.027 194 K CA -0.839 55.474 56.287 0.043 0.000 0.969 194 K CB 0.546 33.067 32.500 0.036 0.000 0.954 194 K HN 0.091 nan 8.250 nan 0.000 0.474 195 P HA 0.059 nan 4.420 nan 0.000 0.274 195 P C -1.193 176.161 177.300 0.089 0.000 1.260 195 P CA -0.339 62.808 63.100 0.078 0.000 0.793 195 P CB 0.434 32.217 31.700 0.138 0.000 1.048 196 K N 0.522 120.989 120.400 0.112 0.000 2.349 196 K HA 0.102 4.422 4.320 -0.000 0.000 0.288 196 K C 1.127 177.824 176.600 0.162 0.000 1.058 196 K CA -0.308 56.049 56.287 0.117 0.000 0.953 196 K CB 0.432 32.994 32.500 0.103 0.000 0.997 196 K HN 0.128 nan 8.250 nan 0.000 0.477 197 V N 2.499 122.448 119.914 0.059 0.000 2.324 197 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 197 V C 1.648 177.708 176.094 -0.057 0.000 1.060 197 V CA 2.274 64.570 62.300 -0.006 0.000 1.042 197 V CB -0.396 31.394 31.823 -0.054 0.000 0.650 197 V HN 1.015 nan 8.190 nan 0.000 0.450 198 G N -1.333 107.451 108.800 -0.026 0.000 3.702 198 G HA2 0.096 4.056 3.960 -0.000 0.000 0.288 198 G HA3 0.096 4.056 3.960 -0.000 0.000 0.288 198 G C 0.837 175.720 174.900 -0.028 0.000 1.193 198 G CA 0.210 45.271 45.100 -0.064 0.000 0.952 198 G HN 0.675 nan 8.290 nan 0.000 0.544 199 Y N -1.237 119.054 120.300 -0.015 0.000 2.352 199 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 199 Y C 2.224 178.122 175.900 -0.004 0.000 1.136 199 Y CA 0.891 58.985 58.100 -0.010 0.000 1.227 199 Y CB -0.231 38.226 38.460 -0.005 0.000 0.991 199 Y HN 0.187 nan 8.280 nan 0.000 0.545 200 M N 1.409 120.734 119.600 -0.458 0.000 2.213 200 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 200 M C 2.219 178.485 176.300 -0.056 0.000 1.062 200 M CA 1.546 56.700 55.300 -0.244 0.000 1.105 200 M CB -0.572 31.827 32.600 -0.336 0.000 1.385 200 M HN 0.272 nan 8.290 nan 0.000 0.417 201 K N 0.311 120.673 120.400 -0.064 0.000 2.147 201 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 201 K C 1.215 177.819 176.600 0.007 0.000 1.049 201 K CA 1.310 57.580 56.287 -0.028 0.000 0.936 201 K CB -0.027 32.451 32.500 -0.036 0.000 0.722 201 K HN 0.438 nan 8.250 nan 0.000 0.446 202 K N 0.345 120.768 120.400 0.037 0.000 2.404 202 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 202 K C 0.261 176.897 176.600 0.059 0.000 1.023 202 K CA -0.016 56.298 56.287 0.045 0.000 1.094 202 K CB 0.489 33.020 32.500 0.053 0.000 0.841 202 K HN 0.022 nan 8.250 nan 0.000 0.523 203 Q N 1.899 121.749 119.800 0.084 0.000 2.337 203 Q HA 0.086 4.426 4.340 -0.000 0.000 0.255 203 Q C -1.747 174.285 176.000 0.053 0.000 0.997 203 Q CA -1.485 54.371 55.803 0.089 0.000 0.925 203 Q CB 1.162 29.989 28.738 0.149 0.000 1.212 203 Q HN 0.069 nan 8.270 nan 0.000 0.436 204 P HA -0.116 nan 4.420 nan 0.000 0.217 204 P C 0.415 177.731 177.300 0.027 0.000 1.151 204 P CA 1.131 64.247 63.100 0.027 0.000 0.828 204 P CB 0.582 32.294 31.700 0.021 0.000 0.788 205 D N -0.747 119.674 120.400 0.035 0.000 2.433 205 D HA 0.150 4.790 4.640 -0.000 0.000 0.211 205 D C 0.716 177.039 176.300 0.038 0.000 1.114 205 D CA -0.196 53.823 54.000 0.032 0.000 0.837 205 D CB 0.192 41.011 40.800 0.032 0.000 0.984 205 D HN 0.197 nan 8.370 nan 0.000 0.505 206 I N -2.204 118.396 120.570 0.050 0.000 3.042 206 I HA 0.678 4.848 4.170 -0.000 0.000 0.310 206 I C -0.386 175.761 176.117 0.050 0.000 1.117 206 I CA -0.820 60.514 61.300 0.057 0.000 1.003 206 I CB 2.140 40.190 38.000 0.084 0.000 1.228 206 I HN -0.164 nan 8.210 nan 0.000 0.443 207 T N -1.526 113.053 114.554 0.042 0.000 2.804 207 T HA 0.382 4.732 4.350 -0.000 0.000 0.290 207 T C 0.410 175.123 174.700 0.022 0.000 1.099 207 T CA -0.825 61.286 62.100 0.019 0.000 1.011 207 T CB 1.481 70.354 68.868 0.009 0.000 1.291 207 T HN 0.626 nan 8.240 nan 0.000 0.523 208 N N 0.497 119.196 118.700 -0.002 0.000 2.244 208 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 208 N C 1.974 177.506 175.510 0.037 0.000 1.016 208 N CA 1.342 54.396 53.050 0.006 0.000 0.866 208 N CB -0.455 38.022 38.487 -0.018 0.000 0.980 208 N HN 0.606 nan 8.380 nan 0.000 0.430 209 S N 1.091 116.806 115.700 0.026 0.000 2.356 209 S HA -0.025 4.445 4.470 -0.000 0.000 0.223 209 S C 2.003 176.632 174.600 0.049 0.000 1.032 209 S CA 0.860 59.079 58.200 0.032 0.000 1.005 209 S CB -0.033 63.172 63.200 0.008 0.000 0.867 209 S HN 0.188 nan 8.310 nan 0.000 0.449 210 M N 0.753 120.379 119.600 0.044 0.000 2.159 210 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 210 M C 2.465 178.809 176.300 0.074 0.000 1.063 210 M CA 1.464 56.794 55.300 0.051 0.000 1.110 210 M CB -0.466 32.161 32.600 0.044 0.000 1.374 210 M HN 0.308 nan 8.290 nan 0.000 0.411 211 R N 0.885 121.435 120.500 0.084 0.000 2.120 211 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 211 R C 2.105 178.472 176.300 0.111 0.000 1.123 211 R CA 1.524 57.689 56.100 0.108 0.000 0.975 211 R CB -0.168 30.202 30.300 0.117 0.000 0.866 211 R HN 0.371 nan 8.270 nan 0.000 0.446 212 A N 0.917 123.802 122.820 0.107 0.000 1.929 212 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 212 A C 2.099 179.766 177.584 0.137 0.000 1.176 212 A CA 0.980 53.096 52.037 0.131 0.000 0.628 212 A CB -0.324 18.773 19.000 0.162 0.000 0.816 212 A HN 0.328 nan 8.150 nan 0.000 0.444 213 I N -0.731 119.910 120.570 0.119 0.000 2.226 213 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 213 I C 2.440 178.656 176.117 0.164 0.000 1.100 213 I CA 1.225 62.598 61.300 0.122 0.000 1.374 213 I CB -0.224 37.821 38.000 0.075 0.000 1.057 213 I HN 0.419 nan 8.210 nan 0.000 0.413 214 L N 0.373 121.688 121.223 0.154 0.000 2.017 214 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 214 L C 2.368 179.407 176.870 0.283 0.000 1.073 214 L CA 1.802 56.776 54.840 0.224 0.000 0.745 214 L CB -0.452 41.709 42.059 0.169 0.000 0.894 214 L HN -0.042 nan 8.230 nan 0.000 0.432 215 V N 0.184 120.204 119.914 0.178 0.000 2.490 215 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 215 V C 2.413 178.575 176.094 0.112 0.000 1.061 215 V CA 1.992 64.364 62.300 0.121 0.000 1.064 215 V CB -0.864 30.998 31.823 0.064 0.000 0.670 215 V HN 0.630 nan 8.190 nan 0.000 0.461 216 D N -1.298 119.186 120.400 0.141 0.000 2.144 216 D HA -0.240 4.400 4.640 -0.000 0.000 0.200 216 D C 1.996 178.402 176.300 0.178 0.000 0.978 216 D CA 1.397 55.475 54.000 0.130 0.000 0.833 216 D CB 0.034 40.917 40.800 0.139 0.000 0.961 216 D HN 0.605 nan 8.370 nan 0.000 0.470 217 W N 1.708 123.039 121.300 0.052 0.000 2.379 217 W HA -0.098 4.562 4.660 -0.000 0.000 0.307 217 W C 2.220 178.781 176.519 0.069 0.000 1.200 217 W CA 1.041 58.421 57.345 0.058 0.000 1.297 217 W CB -0.646 28.851 29.460 0.062 0.000 1.140 217 W HN -0.081 nan 8.180 nan 0.000 0.507 218 L N 0.037 121.249 121.223 -0.019 0.000 2.079 218 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 218 L C 2.288 179.061 176.870 -0.162 0.000 1.081 218 L CA 1.428 56.142 54.840 -0.209 0.000 0.752 218 L CB -1.400 40.647 42.059 -0.022 0.000 0.896 218 L HN -0.123 nan 8.230 nan 0.000 0.433 219 V N -0.253 119.622 119.914 -0.066 0.000 2.332 219 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 219 V C 2.497 178.555 176.094 -0.060 0.000 1.055 219 V CA 1.850 64.127 62.300 -0.038 0.000 1.038 219 V CB -0.530 31.297 31.823 0.008 0.000 0.651 219 V HN 0.479 nan 8.190 nan 0.000 0.450 220 E N -0.014 120.128 120.200 -0.096 0.000 2.031 220 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 220 E C 2.345 178.840 176.600 -0.175 0.000 0.994 220 E CA 1.603 57.939 56.400 -0.107 0.000 0.800 220 E CB -0.387 29.262 29.700 -0.084 0.000 0.752 220 E HN 0.483 nan 8.360 nan 0.000 0.447 221 V N 1.252 120.963 119.914 -0.338 0.000 2.324 221 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 221 V C 2.447 178.521 176.094 -0.033 0.000 1.060 221 V CA 2.131 64.285 62.300 -0.244 0.000 1.042 221 V CB -1.127 30.422 31.823 -0.455 0.000 0.650 221 V HN 0.404 nan 8.190 nan 0.000 0.450 222 G N -0.799 107.970 108.800 -0.051 0.000 2.432 222 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 222 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 222 G C 1.494 176.414 174.900 0.034 0.000 1.135 222 G CA 0.617 45.733 45.100 0.027 0.000 0.767 222 G HN 0.495 nan 8.290 nan 0.000 0.550 223 E N 0.504 120.699 120.200 -0.008 0.000 2.046 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 223 E C 2.338 178.897 176.600 -0.068 0.000 0.982 223 E CA 1.069 57.461 56.400 -0.015 0.000 0.800 223 E CB -0.355 29.336 29.700 -0.015 0.000 0.756 223 E HN 0.451 nan 8.360 nan 0.000 0.449 224 E N 0.321 120.433 120.200 -0.147 0.000 2.114 224 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 224 E C 1.082 177.437 176.600 -0.408 0.000 1.008 224 E CA 1.407 57.605 56.400 -0.337 0.000 0.810 224 E CB -0.284 29.102 29.700 -0.522 0.000 0.739 224 E HN 0.373 nan 8.360 nan 0.000 0.456 225 Y N -0.244 120.021 120.300 -0.059 0.000 2.555 225 Y HA 0.329 4.879 4.550 -0.000 0.000 0.259 225 Y C -0.071 175.820 175.900 -0.015 0.000 1.179 225 Y CA -0.223 57.845 58.100 -0.052 0.000 1.230 225 Y CB 0.404 38.804 38.460 -0.101 0.000 1.146 225 Y HN -0.163 nan 8.280 nan 0.000 0.526 226 K N 0.905 121.358 120.400 0.090 0.000 3.148 226 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 226 K C -0.753 175.910 176.600 0.104 0.000 0.996 226 K CA 0.282 56.616 56.287 0.078 0.000 0.737 226 K CB -1.965 30.571 32.500 0.060 0.000 1.308 226 K HN 0.387 nan 8.250 nan 0.000 0.470 227 L N 0.967 122.258 121.223 0.113 0.000 2.421 227 L HA 0.183 4.523 4.340 -0.000 0.000 0.263 227 L C 1.291 178.224 176.870 0.105 0.000 1.122 227 L CA -0.902 54.005 54.840 0.112 0.000 0.804 227 L CB 0.527 42.657 42.059 0.117 0.000 1.150 227 L HN 0.103 nan 8.230 nan 0.000 0.457 228 Q N 1.100 120.961 119.800 0.101 0.000 2.395 228 Q HA -0.007 4.333 4.340 -0.000 0.000 0.271 228 Q C 0.544 176.617 176.000 0.121 0.000 1.026 228 Q CA 0.038 55.905 55.803 0.106 0.000 0.900 228 Q CB 0.416 29.207 28.738 0.088 0.000 1.266 228 Q HN 0.466 nan 8.270 nan 0.000 0.430 229 N N 1.600 120.388 118.700 0.146 0.000 2.223 229 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 229 N C 1.395 177.047 175.510 0.236 0.000 1.016 229 N CA 1.018 54.183 53.050 0.192 0.000 0.863 229 N CB 0.066 38.685 38.487 0.220 0.000 0.983 229 N HN 0.555 nan 8.380 nan 0.000 0.429 230 E N 0.288 120.569 120.200 0.135 0.000 2.110 230 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 230 E C 1.469 178.134 176.600 0.108 0.000 0.988 230 E CA 1.341 57.797 56.400 0.093 0.000 0.804 230 E CB -0.409 29.322 29.700 0.051 0.000 0.745 230 E HN 0.222 nan 8.360 nan 0.000 0.458 231 T N 1.119 115.734 114.554 0.102 0.000 2.788 231 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 231 T C 1.719 176.434 174.700 0.026 0.000 1.044 231 T CA 1.044 63.188 62.100 0.074 0.000 1.139 231 T CB -0.239 68.686 68.868 0.095 0.000 0.867 231 T HN 0.172 nan 8.240 nan 0.000 0.454 232 L N -0.049 121.205 121.223 0.052 0.000 2.027 232 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 232 L C 2.473 179.295 176.870 -0.080 0.000 1.074 232 L CA 1.847 56.677 54.840 -0.017 0.000 0.745 232 L CB -0.360 41.689 42.059 -0.017 0.000 0.898 232 L HN 0.329 nan 8.230 nan 0.000 0.433 233 H N -0.337 118.696 119.070 -0.063 0.000 2.352 233 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 233 H C 2.213 177.435 175.328 -0.178 0.000 1.097 233 H CA 1.953 57.950 56.048 -0.084 0.000 1.311 233 H CB -0.197 29.534 29.762 -0.053 0.000 1.377 233 H HN 0.242 nan 8.280 nan 0.000 0.504 234 L N -0.398 120.746 121.223 -0.132 0.000 2.046 234 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 234 L C 2.723 179.062 176.870 -0.886 0.000 1.077 234 L CA 0.958 55.504 54.840 -0.490 0.000 0.747 234 L CB -0.524 41.245 42.059 -0.483 0.000 0.896 234 L HN 0.339 nan 8.230 nan 0.000 0.432 235 A N -0.340 122.157 122.820 -0.538 0.000 1.908 235 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 235 A C 2.338 179.793 177.584 -0.215 0.000 1.181 235 A CA 1.940 53.751 52.037 -0.378 0.000 0.627 235 A CB -0.890 18.028 19.000 -0.137 0.000 0.818 235 A HN 0.201 nan 8.150 nan 0.000 0.445 236 V N 1.334 121.150 119.914 -0.163 0.000 2.343 236 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 236 V C 2.534 178.609 176.094 -0.032 0.000 1.051 236 V CA 2.110 64.369 62.300 -0.068 0.000 1.036 236 V CB -1.011 30.765 31.823 -0.079 0.000 0.654 236 V HN 0.789 nan 8.190 nan 0.000 0.451 237 N N -0.131 118.515 118.700 -0.091 0.000 2.104 237 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 237 N C 1.968 177.553 175.510 0.124 0.000 1.024 237 N CA 1.897 54.947 53.050 -0.000 0.000 0.853 237 N CB -0.189 38.277 38.487 -0.035 0.000 1.008 237 N HN 0.491 nan 8.380 nan 0.000 0.424 238 Y N 1.277 121.566 120.300 -0.018 0.000 2.224 238 Y HA -0.023 4.527 4.550 -0.000 0.000 0.289 238 Y C 2.465 178.368 175.900 0.004 0.000 1.146 238 Y CA 0.255 58.338 58.100 -0.029 0.000 1.182 238 Y CB -0.790 37.628 38.460 -0.070 0.000 0.983 238 Y HN 0.066 nan 8.280 nan 0.000 0.524 239 I N -0.157 120.502 120.570 0.148 0.000 2.202 239 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 239 I C 1.987 178.154 176.117 0.085 0.000 1.091 239 I CA 1.474 62.834 61.300 0.099 0.000 1.368 239 I CB -0.298 37.745 38.000 0.073 0.000 1.058 239 I HN 0.068 nan 8.210 nan 0.000 0.410 240 D N 0.661 121.110 120.400 0.081 0.000 2.144 240 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 240 D C 2.362 178.607 176.300 -0.091 0.000 0.984 240 D CA 1.139 55.165 54.000 0.044 0.000 0.834 240 D CB -0.138 40.761 40.800 0.166 0.000 0.955 240 D HN 0.274 nan 8.370 nan 0.000 0.465 241 R N -0.500 120.007 120.500 0.011 0.000 2.075 241 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 241 R C 2.231 178.496 176.300 -0.059 0.000 1.126 241 R CA 0.564 56.653 56.100 -0.019 0.000 0.963 241 R CB -0.388 29.934 30.300 0.036 0.000 0.858 241 R HN 0.146 nan 8.270 nan 0.000 0.435 242 F N 1.232 121.104 119.950 -0.130 0.000 2.102 242 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 242 F C 1.700 177.379 175.800 -0.202 0.000 1.105 242 F CA 1.440 59.357 58.000 -0.139 0.000 1.239 242 F CB -0.012 38.927 39.000 -0.101 0.000 0.991 242 F HN -0.092 nan 8.300 nan 0.000 0.474 243 L N -0.752 120.401 121.223 -0.116 0.000 2.465 243 L HA -0.113 4.227 4.340 -0.000 0.000 0.224 243 L C 2.175 178.631 176.870 -0.690 0.000 1.145 243 L CA 0.552 55.171 54.840 -0.368 0.000 0.834 243 L CB -0.640 41.150 42.059 -0.449 0.000 0.944 243 L HN 0.054 nan 8.230 nan 0.000 0.451 244 S N -0.639 114.686 115.700 -0.625 0.000 2.481 244 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 244 S C 1.894 176.369 174.600 -0.209 0.000 0.996 244 S CA 1.343 59.319 58.200 -0.373 0.000 0.942 244 S CB 0.043 63.127 63.200 -0.194 0.000 0.768 244 S HN 0.648 nan 8.310 nan 0.000 0.520 245 S N -0.951 114.589 115.700 -0.268 0.000 2.679 245 S HA 0.375 4.845 4.470 -0.000 0.000 0.258 245 S C 0.198 174.638 174.600 -0.267 0.000 1.068 245 S CA -0.480 57.583 58.200 -0.228 0.000 1.115 245 S CB 0.260 63.325 63.200 -0.224 0.000 1.078 245 S HN 0.123 nan 8.310 nan 0.000 0.603 246 M N 2.842 122.219 119.600 -0.371 0.000 2.125 246 M HA 0.512 4.992 4.480 -0.000 0.000 0.321 246 M C -0.694 175.519 176.300 -0.145 0.000 0.983 246 M CA -0.228 54.870 55.300 -0.337 0.000 0.934 246 M CB 1.166 33.340 32.600 -0.710 0.000 1.542 246 M HN 0.016 nan 8.290 nan 0.000 0.424 247 S N 2.123 117.783 115.700 -0.067 0.000 2.562 247 S HA 0.512 4.982 4.470 -0.000 0.000 0.281 247 S C 0.103 174.725 174.600 0.037 0.000 1.333 247 S CA -0.517 57.683 58.200 0.000 0.000 1.052 247 S CB 0.810 64.012 63.200 0.003 0.000 0.884 247 S HN 0.528 nan 8.310 nan 0.000 0.506 248 V N 3.709 123.663 119.914 0.066 0.000 2.841 248 V HA 0.360 4.480 4.120 -0.000 0.000 0.310 248 V C -0.228 175.906 176.094 0.066 0.000 1.090 248 V CA -0.831 61.521 62.300 0.086 0.000 0.930 248 V CB 1.859 33.759 31.823 0.128 0.000 1.014 248 V HN 0.737 nan 8.190 nan 0.000 0.425 249 L N 4.173 125.430 121.223 0.057 0.000 2.452 249 L HA 0.370 4.710 4.340 -0.000 0.000 0.267 249 L C 1.977 178.877 176.870 0.051 0.000 1.188 249 L CA -0.283 54.586 54.840 0.048 0.000 0.821 249 L CB 0.546 42.630 42.059 0.043 0.000 1.102 249 L HN 0.836 nan 8.230 nan 0.000 0.470 250 R N 1.591 122.117 120.500 0.043 0.000 2.105 250 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 250 R C 1.567 177.892 176.300 0.042 0.000 1.135 250 R CA 1.470 57.593 56.100 0.039 0.000 0.967 250 R CB -0.781 29.535 30.300 0.026 0.000 0.861 250 R HN 0.825 nan 8.270 nan 0.000 0.442 251 G N 0.856 109.684 108.800 0.046 0.000 2.598 251 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 251 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 251 G C 1.159 176.141 174.900 0.137 0.000 1.131 251 G CA 0.087 45.224 45.100 0.062 0.000 0.785 251 G HN 0.157 nan 8.290 nan 0.000 0.539 252 K N -0.362 120.102 120.400 0.105 0.000 2.358 252 K HA 0.262 4.582 4.320 -0.000 0.000 0.200 252 K C 1.856 178.467 176.600 0.018 0.000 1.030 252 K CA -0.422 55.913 56.287 0.080 0.000 1.097 252 K CB 0.298 32.821 32.500 0.039 0.000 0.862 252 K HN 0.264 nan 8.250 nan 0.000 0.534 253 L N 2.057 123.306 121.223 0.043 0.000 2.042 253 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 253 L C 2.374 179.245 176.870 0.003 0.000 1.076 253 L CA 1.932 56.788 54.840 0.028 0.000 0.749 253 L CB -0.288 41.799 42.059 0.047 0.000 0.893 253 L HN 0.232 nan 8.230 nan 0.000 0.432 254 Q N -1.362 118.450 119.800 0.020 0.000 2.291 254 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 254 Q C 2.096 178.070 176.000 -0.043 0.000 0.970 254 Q CA 1.216 57.015 55.803 -0.006 0.000 0.876 254 Q CB -0.039 28.647 28.738 -0.088 0.000 0.935 254 Q HN 0.520 nan 8.270 nan 0.000 0.455 255 L N -0.559 120.493 121.223 -0.285 0.000 2.131 255 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 255 L C 1.975 178.652 176.870 -0.323 0.000 1.087 255 L CA 1.129 55.606 54.840 -0.605 0.000 0.767 255 L CB -0.340 41.112 42.059 -1.012 0.000 0.917 255 L HN 0.010 nan 8.230 nan 0.000 0.441 256 V N 0.263 120.020 119.914 -0.262 0.000 2.261 256 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 256 V C 2.652 178.630 176.094 -0.192 0.000 1.047 256 V CA 1.870 63.976 62.300 -0.323 0.000 1.015 256 V CB -1.807 29.823 31.823 -0.322 0.000 0.642 256 V HN 0.601 nan 8.190 nan 0.000 0.446 257 G N -0.274 108.498 108.800 -0.048 0.000 2.476 257 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 257 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 257 G C 1.685 176.659 174.900 0.124 0.000 1.164 257 G CA 1.724 46.875 45.100 0.085 0.000 0.768 257 G HN 0.479 nan 8.290 nan 0.000 0.560 258 T N 1.586 116.234 114.554 0.155 0.000 2.720 258 T HA -0.013 4.337 4.350 -0.000 0.000 0.268 258 T C 2.788 177.434 174.700 -0.089 0.000 1.037 258 T CA 1.658 63.858 62.100 0.166 0.000 1.144 258 T CB -0.367 68.622 68.868 0.202 0.000 0.864 258 T HN 0.398 nan 8.240 nan 0.000 0.444 259 A N 1.268 123.996 122.820 -0.153 0.000 1.930 259 A HA 0.279 4.599 4.320 -0.000 0.000 0.217 259 A C 2.640 180.108 177.584 -0.194 0.000 1.175 259 A CA 1.617 53.520 52.037 -0.223 0.000 0.627 259 A CB -1.020 17.838 19.000 -0.236 0.000 0.815 259 A HN 0.495 nan 8.150 nan 0.000 0.443 260 A N -1.009 121.738 122.820 -0.122 0.000 1.902 260 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 260 A C 2.145 179.730 177.584 0.002 0.000 1.181 260 A CA 2.166 54.205 52.037 0.005 0.000 0.623 260 A CB -0.475 18.548 19.000 0.038 0.000 0.818 260 A HN 0.477 nan 8.150 nan 0.000 0.443 261 M N -0.767 118.792 119.600 -0.067 0.000 2.213 261 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 261 M C 1.836 177.988 176.300 -0.248 0.000 1.062 261 M CA 1.351 56.612 55.300 -0.064 0.000 1.105 261 M CB -0.566 32.074 32.600 0.066 0.000 1.385 261 M HN 0.430 nan 8.290 nan 0.000 0.417 262 L N -0.733 120.121 121.223 -0.616 0.000 2.072 262 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 262 L C 1.921 178.642 176.870 -0.249 0.000 1.079 262 L CA 1.708 56.058 54.840 -0.816 0.000 0.752 262 L CB -0.586 40.896 42.059 -0.960 0.000 0.906 262 L HN 0.346 nan 8.230 nan 0.000 0.436 263 L N -0.339 120.809 121.223 -0.126 0.000 2.017 263 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 263 L C 2.743 179.722 176.870 0.183 0.000 1.073 263 L CA 1.204 56.053 54.840 0.015 0.000 0.745 263 L CB -0.941 41.095 42.059 -0.038 0.000 0.894 263 L HN 0.394 nan 8.230 nan 0.000 0.432 264 A N -0.577 122.381 122.820 0.230 0.000 1.908 264 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 264 A C 2.496 180.202 177.584 0.203 0.000 1.181 264 A CA 2.183 54.357 52.037 0.229 0.000 0.627 264 A CB -0.655 18.356 19.000 0.018 0.000 0.818 264 A HN 0.396 nan 8.150 nan 0.000 0.445 265 S N -0.205 115.579 115.700 0.139 0.000 2.368 265 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 265 S C 1.934 176.621 174.600 0.145 0.000 1.030 265 S CA 1.649 59.945 58.200 0.160 0.000 0.999 265 S CB -0.246 63.096 63.200 0.237 0.000 0.844 265 S HN 0.629 nan 8.310 nan 0.000 0.459 266 K N 0.164 120.643 120.400 0.131 0.000 2.097 266 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 266 K C 1.844 178.529 176.600 0.141 0.000 1.049 266 K CA 1.251 57.608 56.287 0.116 0.000 0.933 266 K CB -0.266 32.292 32.500 0.097 0.000 0.717 266 K HN 0.323 nan 8.250 nan 0.000 0.442 267 F N 1.683 121.671 119.950 0.064 0.000 2.113 267 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 267 F C 2.182 178.010 175.800 0.047 0.000 1.103 267 F CA 1.623 59.664 58.000 0.069 0.000 1.248 267 F CB 0.187 39.258 39.000 0.119 0.000 0.999 267 F HN -0.065 nan 8.300 nan 0.000 0.475 268 E N -0.256 120.032 120.200 0.146 0.000 2.413 268 E HA 0.061 4.411 4.350 -0.000 0.000 0.203 268 E C 0.045 176.646 176.600 0.000 0.000 0.957 268 E CA 0.097 56.535 56.400 0.063 0.000 0.950 268 E CB 0.046 29.870 29.700 0.208 0.000 0.957 268 E HN 0.182 nan 8.360 nan 0.000 0.497 269 E N 0.415 120.628 120.200 0.022 0.000 2.266 269 E HA 0.155 4.505 4.350 -0.000 0.000 0.277 269 E C 1.053 177.606 176.600 -0.078 0.000 1.018 269 E CA -0.228 56.174 56.400 0.004 0.000 0.840 269 E CB 1.421 31.159 29.700 0.065 0.000 1.082 269 E HN 0.184 nan 8.360 nan 0.000 0.395 270 I N 1.209 121.679 120.570 -0.166 0.000 2.202 270 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 270 I C 0.307 176.143 176.117 -0.469 0.000 1.091 270 I CA 1.248 62.315 61.300 -0.389 0.000 1.368 270 I CB 0.046 37.702 38.000 -0.573 0.000 1.058 270 I HN 0.374 nan 8.210 nan 0.000 0.410 271 Y N 2.043 122.360 120.300 0.027 0.000 2.919 271 Y HA 0.355 4.905 4.550 -0.000 0.000 0.341 271 Y C -2.142 173.783 175.900 0.042 0.000 1.045 271 Y CA -3.811 54.307 58.100 0.030 0.000 1.218 271 Y CB -0.619 37.856 38.460 0.026 0.000 1.137 271 Y HN 0.010 nan 8.280 nan 0.000 0.577 272 P HA 0.137 nan 4.420 nan 0.000 0.269 272 P C -2.569 174.810 177.300 0.133 0.000 1.215 272 P CA -1.230 61.963 63.100 0.154 0.000 0.780 272 P CB 0.655 32.447 31.700 0.154 0.000 0.898 273 P HA 0.092 nan 4.420 nan 0.000 0.271 273 P C 0.128 177.448 177.300 0.034 0.000 1.218 273 P CA -0.059 62.961 63.100 -0.133 0.000 0.780 273 P CB 0.341 31.614 31.700 -0.712 0.000 0.901 274 E N 1.129 121.323 120.200 -0.010 0.000 2.374 274 E HA 0.068 4.418 4.350 -0.000 0.000 0.260 274 E C 0.444 177.144 176.600 0.165 0.000 1.101 274 E CA -0.732 55.718 56.400 0.083 0.000 0.907 274 E CB 0.431 30.157 29.700 0.043 0.000 1.014 274 E HN 0.032 nan 8.360 nan 0.000 0.427 275 V N 1.921 121.952 119.914 0.194 0.000 2.332 275 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 275 V C 2.404 178.627 176.094 0.216 0.000 1.055 275 V CA 2.579 65.027 62.300 0.246 0.000 1.038 275 V CB -1.086 30.821 31.823 0.140 0.000 0.651 275 V HN 0.870 nan 8.190 nan 0.000 0.450 276 A N -0.514 122.383 122.820 0.129 0.000 1.978 276 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 276 A C 2.157 179.816 177.584 0.125 0.000 1.170 276 A CA 1.946 54.051 52.037 0.113 0.000 0.636 276 A CB -0.434 18.603 19.000 0.061 0.000 0.810 276 A HN 0.670 nan 8.150 nan 0.000 0.448 277 E N -1.429 118.795 120.200 0.040 0.000 2.152 277 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 277 E C 1.515 178.074 176.600 -0.068 0.000 0.983 277 E CA 0.910 57.285 56.400 -0.043 0.000 0.818 277 E CB -0.214 29.286 29.700 -0.333 0.000 0.758 277 E HN 0.727 nan 8.360 nan 0.000 0.467 278 F N 0.360 120.334 119.950 0.041 0.000 2.163 278 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 278 F C 2.307 178.222 175.800 0.191 0.000 1.094 278 F CA 0.633 58.684 58.000 0.086 0.000 1.290 278 F CB -0.537 38.486 39.000 0.039 0.000 1.017 278 F HN -0.144 nan 8.300 nan 0.000 0.483 279 V N -0.579 119.539 119.914 0.341 0.000 2.287 279 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 279 V C 2.097 178.364 176.094 0.289 0.000 1.053 279 V CA 2.128 64.602 62.300 0.291 0.000 1.027 279 V CB -1.015 30.945 31.823 0.228 0.000 0.646 279 V HN 0.398 nan 8.190 nan 0.000 0.447 280 Y N 1.688 122.082 120.300 0.158 0.000 2.165 280 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 280 Y C 2.285 178.296 175.900 0.185 0.000 1.155 280 Y CA 2.038 60.223 58.100 0.141 0.000 1.164 280 Y CB -0.403 38.126 38.460 0.114 0.000 0.978 280 Y HN 0.419 nan 8.280 nan 0.000 0.513 281 I N -1.583 119.084 120.570 0.161 0.000 2.614 281 I HA -0.116 4.054 4.170 -0.000 0.000 0.258 281 I C 1.815 178.118 176.117 0.311 0.000 1.189 281 I CA 1.681 63.090 61.300 0.181 0.000 1.462 281 I CB -1.089 37.115 38.000 0.340 0.000 1.092 281 I HN 0.279 nan 8.210 nan 0.000 0.442 282 T N -2.294 112.431 114.554 0.285 0.000 3.317 282 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 282 T C 0.666 175.353 174.700 -0.021 0.000 1.106 282 T CA 0.286 62.476 62.100 0.151 0.000 0.986 282 T CB -0.973 68.030 68.868 0.224 0.000 1.010 282 T HN 0.495 nan 8.240 nan 0.000 0.560 283 D N 1.923 122.281 120.400 -0.071 0.000 2.692 283 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 283 D C -0.337 175.923 176.300 -0.067 0.000 1.172 283 D CA 1.080 55.008 54.000 -0.120 0.000 0.636 283 D CB -2.004 38.728 40.800 -0.112 0.000 1.028 283 D HN 0.684 nan 8.370 nan 0.000 0.419 284 D N -1.996 118.400 120.400 -0.007 0.000 2.751 284 D HA -0.221 4.419 4.640 -0.000 0.000 0.233 284 D C 1.114 177.360 176.300 -0.090 0.000 1.149 284 D CA 1.353 55.359 54.000 0.011 0.000 0.682 284 D CB -1.187 39.639 40.800 0.044 0.000 1.068 284 D HN 0.486 nan 8.370 nan 0.000 0.429 285 T N -1.741 112.685 114.554 -0.213 0.000 2.833 285 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 285 T C 0.612 174.934 174.700 -0.629 0.000 1.054 285 T CA 1.216 62.999 62.100 -0.527 0.000 1.135 285 T CB 0.003 68.385 68.868 -0.810 0.000 0.869 285 T HN 0.335 nan 8.240 nan 0.000 0.466 286 Y N 0.506 120.817 120.300 0.020 0.000 2.602 286 Y HA 0.493 5.043 4.550 -0.000 0.000 0.342 286 Y C 0.569 176.494 175.900 0.041 0.000 1.029 286 Y CA -1.901 56.214 58.100 0.025 0.000 1.080 286 Y CB 0.967 39.443 38.460 0.026 0.000 1.284 286 Y HN -0.115 nan 8.280 nan 0.000 0.485 287 T N -2.572 112.112 114.554 0.217 0.000 2.934 287 T HA 0.264 4.614 4.350 -0.000 0.000 0.283 287 T C 1.023 175.798 174.700 0.126 0.000 1.005 287 T CA -0.917 61.266 62.100 0.138 0.000 1.041 287 T CB 1.606 70.531 68.868 0.094 0.000 1.042 287 T HN 0.769 nan 8.240 nan 0.000 0.505 288 K N 0.432 120.894 120.400 0.104 0.000 2.113 288 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 288 K C 2.077 178.710 176.600 0.054 0.000 1.047 288 K CA 1.593 57.932 56.287 0.087 0.000 0.928 288 K CB -0.169 32.377 32.500 0.077 0.000 0.716 288 K HN 0.551 nan 8.250 nan 0.000 0.446 289 K N 0.971 121.398 120.400 0.044 0.000 2.148 289 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 289 K C 1.971 178.577 176.600 0.010 0.000 1.050 289 K CA 1.502 57.801 56.287 0.020 0.000 0.942 289 K CB 0.050 32.561 32.500 0.019 0.000 0.724 289 K HN 0.273 nan 8.250 nan 0.000 0.446 290 Q N -0.593 119.223 119.800 0.028 0.000 2.079 290 Q HA -0.076 4.263 4.340 -0.000 0.000 0.200 290 Q C 1.957 177.929 176.000 -0.047 0.000 0.974 290 Q CA 1.449 57.254 55.803 0.002 0.000 0.840 290 Q CB 0.098 28.862 28.738 0.043 0.000 0.898 290 Q HN 0.108 nan 8.270 nan 0.000 0.430 291 V N 0.701 120.600 119.914 -0.025 0.000 2.343 291 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 291 V C 2.041 178.098 176.094 -0.060 0.000 1.051 291 V CA 1.310 63.577 62.300 -0.057 0.000 1.036 291 V CB -0.393 31.433 31.823 0.006 0.000 0.654 291 V HN 0.272 nan 8.190 nan 0.000 0.451 292 L N -0.368 120.838 121.223 -0.028 0.000 2.083 292 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 292 L C 2.518 179.366 176.870 -0.037 0.000 1.083 292 L CA 1.775 56.599 54.840 -0.027 0.000 0.752 292 L CB -0.902 41.150 42.059 -0.013 0.000 0.899 292 L HN 0.217 nan 8.230 nan 0.000 0.433 293 R N -1.649 118.823 120.500 -0.047 0.000 2.090 293 R HA -0.107 4.233 4.340 -0.000 0.000 0.228 293 R C 2.120 178.405 176.300 -0.025 0.000 1.110 293 R CA 1.166 57.237 56.100 -0.047 0.000 0.973 293 R CB -0.324 29.950 30.300 -0.042 0.000 0.869 293 R HN 0.227 nan 8.270 nan 0.000 0.440 294 M N 1.289 120.849 119.600 -0.068 0.000 2.254 294 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 294 M C 1.880 178.102 176.300 -0.129 0.000 1.066 294 M CA 1.584 56.815 55.300 -0.115 0.000 1.123 294 M CB -0.186 32.297 32.600 -0.194 0.000 1.388 294 M HN 0.041 nan 8.290 nan 0.000 0.425 295 E N -1.217 118.920 120.200 -0.104 0.000 2.049 295 E HA -0.315 4.035 4.350 -0.000 0.000 0.198 295 E C 1.955 178.521 176.600 -0.057 0.000 1.007 295 E CA 1.930 58.269 56.400 -0.102 0.000 0.809 295 E CB -0.269 29.388 29.700 -0.071 0.000 0.749 295 E HN 0.671 nan 8.360 nan 0.000 0.450 296 H N -0.311 118.694 119.070 -0.107 0.000 2.319 296 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 296 H C 1.933 177.208 175.328 -0.088 0.000 1.092 296 H CA 1.766 57.761 56.048 -0.089 0.000 1.302 296 H CB -0.180 29.560 29.762 -0.036 0.000 1.373 296 H HN 0.197 nan 8.280 nan 0.000 0.497 297 L N -0.292 120.987 121.223 0.093 0.000 2.056 297 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 297 L C 2.198 179.134 176.870 0.110 0.000 1.078 297 L CA 1.157 56.054 54.840 0.096 0.000 0.749 297 L CB -0.622 41.518 42.059 0.135 0.000 0.901 297 L HN 0.145 nan 8.230 nan 0.000 0.433 298 V N -0.285 119.636 119.914 0.012 0.000 2.287 298 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 298 V C 2.598 178.602 176.094 -0.150 0.000 1.053 298 V CA 2.084 64.373 62.300 -0.020 0.000 1.027 298 V CB -0.602 31.062 31.823 -0.265 0.000 0.646 298 V HN 0.440 nan 8.190 nan 0.000 0.447 299 L N -0.604 120.425 121.223 -0.324 0.000 2.042 299 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 299 L C 2.607 179.176 176.870 -0.501 0.000 1.076 299 L CA 1.820 56.284 54.840 -0.627 0.000 0.749 299 L CB -0.568 40.900 42.059 -0.985 0.000 0.893 299 L HN 0.305 nan 8.230 nan 0.000 0.432 300 K N -0.663 119.567 120.400 -0.283 0.000 2.057 300 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 300 K C 2.000 178.543 176.600 -0.094 0.000 1.050 300 K CA 1.102 57.305 56.287 -0.140 0.000 0.935 300 K CB -0.161 32.302 32.500 -0.062 0.000 0.715 300 K HN 0.080 nan 8.250 nan 0.000 0.439 301 V N 1.567 121.443 119.914 -0.064 0.000 2.548 301 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 301 V C 1.858 177.896 176.094 -0.094 0.000 1.055 301 V CA 1.409 63.656 62.300 -0.089 0.000 1.065 301 V CB -0.284 31.446 31.823 -0.154 0.000 0.681 301 V HN 0.287 nan 8.190 nan 0.000 0.462 302 L N 0.563 121.722 121.223 -0.107 0.000 2.591 302 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 302 L C 1.352 178.156 176.870 -0.110 0.000 1.133 302 L CA 0.800 55.562 54.840 -0.130 0.000 0.880 302 L CB -0.986 40.941 42.059 -0.220 0.000 1.033 302 L HN 0.644 nan 8.230 nan 0.000 0.450 303 T N -3.476 111.025 114.554 -0.088 0.000 3.852 303 T HA -0.332 4.018 4.350 -0.000 0.000 0.361 303 T C 0.412 175.187 174.700 0.126 0.000 0.759 303 T CA 0.663 62.775 62.100 0.019 0.000 1.899 303 T CB -2.702 66.183 68.868 0.027 0.000 1.822 303 T HN 0.351 nan 8.240 nan 0.000 0.778 304 F N -1.091 118.788 119.950 -0.119 0.000 3.006 304 F HA -0.155 4.372 4.527 0.000 0.000 0.289 304 F C 0.570 176.294 175.800 -0.127 0.000 0.772 304 F CA 1.222 59.147 58.000 -0.125 0.000 1.162 304 F CB -1.454 37.495 39.000 -0.085 0.000 1.382 304 F HN 0.499 nan 8.300 nan 0.000 0.406 305 D N 1.818 122.196 120.400 -0.036 0.000 2.619 305 D HA 0.267 4.907 4.640 -0.000 0.000 0.224 305 D C 1.406 177.612 176.300 -0.156 0.000 1.133 305 D CA -0.040 53.931 54.000 -0.048 0.000 1.017 305 D CB 0.103 40.889 40.800 -0.025 0.000 1.077 305 D HN 0.350 nan 8.370 nan 0.000 0.503 306 L N 0.178 121.266 121.223 -0.225 0.000 2.446 306 L HA 0.113 4.453 4.340 -0.000 0.000 0.219 306 L C 1.494 178.092 176.870 -0.453 0.000 1.116 306 L CA 0.218 54.798 54.840 -0.433 0.000 0.844 306 L CB 0.110 41.843 42.059 -0.543 0.000 0.970 306 L HN 0.129 nan 8.230 nan 0.000 0.457 307 A N 1.214 123.850 122.820 -0.306 0.000 3.077 307 A HA 0.532 4.852 4.320 -0.000 0.000 0.255 307 A C 0.676 178.234 177.584 -0.044 0.000 1.728 307 A CA -0.148 51.786 52.037 -0.173 0.000 1.383 307 A CB -0.729 18.369 19.000 0.164 0.000 1.097 307 A HN 0.209 nan 8.150 nan 0.000 0.634 308 A N 1.703 124.492 122.820 -0.051 0.000 2.316 308 A HA 0.684 5.004 4.320 -0.000 0.000 0.284 308 A C -2.604 174.974 177.584 -0.010 0.000 1.115 308 A CA -1.596 50.440 52.037 -0.002 0.000 0.812 308 A CB 0.093 19.123 19.000 0.050 0.000 1.064 308 A HN 0.412 nan 8.150 nan 0.000 0.489 309 P HA 0.310 nan 4.420 nan 0.000 0.271 309 P C -0.026 177.298 177.300 0.040 0.000 1.216 309 P CA 0.138 63.227 63.100 -0.018 0.000 0.776 309 P CB 1.025 32.749 31.700 0.039 0.000 0.881 310 T N -2.133 112.425 114.554 0.006 0.000 2.910 310 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 310 T C 1.055 175.789 174.700 0.058 0.000 1.050 310 T CA -0.735 61.386 62.100 0.034 0.000 1.011 310 T CB 0.462 69.300 68.868 -0.050 0.000 1.195 310 T HN -0.041 nan 8.240 nan 0.000 0.540 311 V N 1.349 121.280 119.914 0.029 0.000 2.392 311 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 311 V C 2.766 178.754 176.094 -0.177 0.000 1.059 311 V CA 2.440 64.739 62.300 -0.002 0.000 1.051 311 V CB -1.323 30.530 31.823 0.051 0.000 0.658 311 V HN 0.983 nan 8.190 nan 0.000 0.455 312 N N 0.229 118.672 118.700 -0.428 0.000 2.084 312 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 312 N C 1.920 177.245 175.510 -0.310 0.000 1.030 312 N CA 1.706 54.501 53.050 -0.425 0.000 0.849 312 N CB -0.202 37.965 38.487 -0.534 0.000 1.012 312 N HN 0.544 nan 8.380 nan 0.000 0.423 313 Q N -1.499 118.134 119.800 -0.278 0.000 2.170 313 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 313 Q C 1.370 177.090 176.000 -0.468 0.000 0.976 313 Q CA 1.166 56.767 55.803 -0.338 0.000 0.858 313 Q CB -0.102 28.422 28.738 -0.356 0.000 0.907 313 Q HN 0.434 nan 8.270 nan 0.000 0.433 314 F N -0.096 119.631 119.950 -0.372 0.000 2.219 314 F HA -0.066 4.461 4.527 -0.000 0.000 0.294 314 F C 1.907 177.090 175.800 -1.029 0.000 1.086 314 F CA 0.659 58.304 58.000 -0.592 0.000 1.330 314 F CB -0.171 38.531 39.000 -0.497 0.000 1.047 314 F HN -0.001 nan 8.300 nan 0.000 0.495 315 L N -0.796 120.031 121.223 -0.659 0.000 2.042 315 L HA -0.264 4.075 4.340 -0.000 0.000 0.210 315 L C 2.447 178.531 176.870 -1.310 0.000 1.076 315 L CA 1.676 55.987 54.840 -0.882 0.000 0.749 315 L CB -0.899 40.766 42.059 -0.658 0.000 0.893 315 L HN 0.121 nan 8.230 nan 0.000 0.432 316 T N -0.978 113.046 114.554 -0.884 0.000 2.788 316 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 316 T C 1.857 176.353 174.700 -0.339 0.000 1.044 316 T CA 1.398 63.155 62.100 -0.572 0.000 1.139 316 T CB -0.050 68.645 68.868 -0.288 0.000 0.867 316 T HN 0.407 nan 8.240 nan 0.000 0.454 317 Q N -0.662 118.943 119.800 -0.325 0.000 2.119 317 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 317 Q C 2.010 178.029 176.000 0.030 0.000 0.972 317 Q CA 1.204 56.933 55.803 -0.124 0.000 0.847 317 Q CB -0.153 28.538 28.738 -0.078 0.000 0.903 317 Q HN 0.548 nan 8.270 nan 0.000 0.433 318 Y N -0.687 119.437 120.300 -0.294 0.000 2.242 318 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 318 Y C 1.950 177.592 175.900 -0.430 0.000 1.137 318 Y CA 0.131 57.975 58.100 -0.426 0.000 1.181 318 Y CB -0.599 37.524 38.460 -0.561 0.000 0.989 318 Y HN 0.097 nan 8.280 nan 0.000 0.527 319 F N -0.068 119.706 119.950 -0.294 0.000 2.192 319 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 319 F C 2.101 177.900 175.800 -0.002 0.000 1.079 319 F CA 0.583 58.478 58.000 -0.176 0.000 1.303 319 F CB -1.561 37.408 39.000 -0.053 0.000 1.024 319 F HN 0.041 nan 8.300 nan 0.000 0.494 320 L N -0.953 120.405 121.223 0.225 0.000 2.549 320 L HA -0.187 4.153 4.340 -0.000 0.000 0.230 320 L C 1.680 178.562 176.870 0.022 0.000 1.162 320 L CA 0.869 55.788 54.840 0.132 0.000 0.834 320 L CB -0.686 41.446 42.059 0.120 0.000 0.947 320 L HN 0.284 nan 8.230 nan 0.000 0.452 321 H N -0.735 118.369 119.070 0.056 0.000 2.549 321 H HA 0.195 4.751 4.556 -0.000 0.000 0.279 321 H C 0.307 175.710 175.328 0.125 0.000 1.018 321 H CA -0.201 55.876 56.048 0.048 0.000 1.175 321 H CB 0.515 30.261 29.762 -0.026 0.000 1.485 321 H HN 0.480 nan 8.280 nan 0.000 0.543 322 Q N 1.048 121.000 119.800 0.253 0.000 2.354 322 Q HA 0.277 4.617 4.340 -0.000 0.000 0.244 322 Q C -0.271 175.795 176.000 0.109 0.000 0.969 322 Q CA 0.104 56.046 55.803 0.232 0.000 0.885 322 Q CB 1.313 30.191 28.738 0.233 0.000 1.241 322 Q HN 0.228 nan 8.270 nan 0.000 0.461 323 Q N 1.931 121.780 119.800 0.082 0.000 2.444 323 Q HA 0.318 4.658 4.340 -0.000 0.000 0.251 323 Q C -2.280 173.739 176.000 0.030 0.000 0.939 323 Q CA -1.435 54.393 55.803 0.041 0.000 0.740 323 Q CB 1.653 30.409 28.738 0.029 0.000 1.308 323 Q HN 0.535 nan 8.270 nan 0.000 0.461 324 P HA 0.437 nan 4.420 nan 0.000 0.297 324 P C -0.731 176.587 177.300 0.030 0.000 1.307 324 P CA -0.567 62.546 63.100 0.022 0.000 0.773 324 P CB 0.550 32.256 31.700 0.011 0.000 1.265 325 A N 1.030 123.865 122.820 0.025 0.000 2.531 325 A HA 0.149 4.469 4.320 -0.000 0.000 0.236 325 A C 0.455 178.032 177.584 -0.012 0.000 1.062 325 A CA 0.144 52.190 52.037 0.016 0.000 0.760 325 A CB -0.785 18.220 19.000 0.009 0.000 0.995 325 A HN 0.642 nan 8.150 nan 0.000 0.501 326 N N 1.655 120.332 118.700 -0.039 0.000 2.504 326 N HA 0.159 4.899 4.740 -0.000 0.000 0.280 326 N C 0.513 175.930 175.510 -0.155 0.000 1.052 326 N CA -0.521 52.485 53.050 -0.073 0.000 0.887 326 N CB 1.284 39.742 38.487 -0.049 0.000 1.323 326 N HN 0.481 nan 8.380 nan 0.000 0.509 327 C N 3.014 122.195 119.300 -0.199 0.000 2.413 327 C HA -0.092 4.368 4.460 -0.000 0.000 0.276 327 C C 2.350 177.055 174.990 -0.476 0.000 1.248 327 C CA 0.765 59.557 59.018 -0.377 0.000 1.742 327 C CB -0.429 27.019 27.740 -0.486 0.000 2.017 327 C HN 0.730 nan 8.230 nan 0.000 0.481 328 K N 0.365 120.559 120.400 -0.342 0.000 2.063 328 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 328 K C 1.886 178.417 176.600 -0.115 0.000 1.048 328 K CA 1.378 57.543 56.287 -0.202 0.000 0.928 328 K CB -0.362 32.082 32.500 -0.094 0.000 0.713 328 K HN 0.357 nan 8.250 nan 0.000 0.442 329 V N 1.845 121.694 119.914 -0.108 0.000 2.261 329 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 329 V C 2.060 178.112 176.094 -0.071 0.000 1.047 329 V CA 1.817 64.086 62.300 -0.051 0.000 1.015 329 V CB -0.449 31.358 31.823 -0.026 0.000 0.642 329 V HN 0.346 nan 8.190 nan 0.000 0.446 330 E N 0.222 120.245 120.200 -0.295 0.000 2.049 330 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 330 E C 2.401 178.963 176.600 -0.063 0.000 1.007 330 E CA 1.884 57.924 56.400 -0.601 0.000 0.809 330 E CB -0.290 28.936 29.700 -0.790 0.000 0.749 330 E HN 0.534 nan 8.360 nan 0.000 0.450 331 S N 0.886 116.603 115.700 0.028 0.000 2.382 331 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 331 S C 1.928 176.677 174.600 0.248 0.000 1.027 331 S CA 0.691 59.051 58.200 0.268 0.000 0.991 331 S CB -0.183 63.226 63.200 0.348 0.000 0.823 331 S HN 0.141 nan 8.310 nan 0.000 0.469 332 L N 1.895 123.196 121.223 0.131 0.000 2.093 332 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 332 L C 2.299 179.246 176.870 0.128 0.000 1.085 332 L CA 1.579 56.485 54.840 0.109 0.000 0.755 332 L CB -0.952 41.139 42.059 0.053 0.000 0.904 332 L HN 0.230 nan 8.230 nan 0.000 0.435 333 A N -0.478 122.462 122.820 0.200 0.000 1.883 333 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 333 A C 2.294 180.007 177.584 0.215 0.000 1.186 333 A CA 2.292 54.500 52.037 0.285 0.000 0.624 333 A CB -0.593 18.770 19.000 0.605 0.000 0.822 333 A HN 0.526 nan 8.150 nan 0.000 0.444 334 M N -2.019 117.748 119.600 0.278 0.000 2.117 334 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 334 M C 2.128 178.411 176.300 -0.029 0.000 1.065 334 M CA 1.830 57.260 55.300 0.217 0.000 1.114 334 M CB -0.444 32.389 32.600 0.389 0.000 1.361 334 M HN 0.581 nan 8.290 nan 0.000 0.408 335 F N 1.452 121.121 119.950 -0.468 0.000 2.075 335 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 335 F C 1.862 177.347 175.800 -0.525 0.000 1.113 335 F CA 1.631 59.028 58.000 -1.005 0.000 1.218 335 F CB -0.572 37.884 39.000 -0.907 0.000 0.984 335 F HN -0.049 nan 8.300 nan 0.000 0.472 336 L N 0.178 121.113 121.223 -0.480 0.000 2.079 336 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 336 L C 2.780 179.410 176.870 -0.400 0.000 1.081 336 L CA 1.422 55.940 54.840 -0.536 0.000 0.752 336 L CB -1.580 40.291 42.059 -0.315 0.000 0.896 336 L HN 0.410 nan 8.230 nan 0.000 0.433 337 G N -0.867 107.803 108.800 -0.216 0.000 2.402 337 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 337 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 337 G C 1.446 176.269 174.900 -0.128 0.000 1.162 337 G CA 0.375 45.410 45.100 -0.108 0.000 0.777 337 G HN 0.364 nan 8.290 nan 0.000 0.539 338 E N -0.146 119.954 120.200 -0.166 0.000 2.118 338 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 338 E C 2.535 178.944 176.600 -0.318 0.000 0.992 338 E CA 0.467 56.741 56.400 -0.211 0.000 0.804 338 E CB -0.160 29.457 29.700 -0.138 0.000 0.741 338 E HN 0.385 nan 8.360 nan 0.000 0.458 339 L N 0.713 121.659 121.223 -0.462 0.000 2.131 339 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 339 L C 2.626 179.251 176.870 -0.409 0.000 1.092 339 L CA 1.167 55.730 54.840 -0.461 0.000 0.759 339 L CB -0.427 41.279 42.059 -0.588 0.000 0.903 339 L HN 0.199 nan 8.230 nan 0.000 0.435 340 S N -0.226 115.164 115.700 -0.517 0.000 2.474 340 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 340 S C 1.856 176.271 174.600 -0.309 0.000 0.997 340 S CA 0.541 58.288 58.200 -0.755 0.000 0.949 340 S CB -0.420 62.210 63.200 -0.949 0.000 0.766 340 S HN 0.401 nan 8.310 nan 0.000 0.517 341 L N 0.545 121.635 121.223 -0.221 0.000 2.201 341 L HA 0.000 4.340 4.340 -0.000 0.000 0.212 341 L C 2.350 179.193 176.870 -0.046 0.000 1.105 341 L CA 0.714 55.477 54.840 -0.128 0.000 0.775 341 L CB -0.480 41.453 42.059 -0.210 0.000 0.913 341 L HN 0.331 nan 8.230 nan 0.000 0.440 342 I N -0.674 119.857 120.570 -0.064 0.000 2.439 342 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 342 I C 0.323 176.494 176.117 0.090 0.000 1.139 342 I CA 1.189 62.487 61.300 -0.005 0.000 1.438 342 I CB -0.538 37.402 38.000 -0.100 0.000 1.085 342 I HN 0.193 nan 8.210 nan 0.000 0.427 343 D N 1.302 121.788 120.400 0.143 0.000 2.477 343 D HA 0.356 4.996 4.640 -0.000 0.000 0.239 343 D C 1.175 177.599 176.300 0.206 0.000 1.102 343 D CA -0.005 54.124 54.000 0.214 0.000 0.901 343 D CB 1.815 42.794 40.800 0.299 0.000 1.026 343 D HN -0.006 nan 8.370 nan 0.000 0.515 344 A N 2.050 124.934 122.820 0.106 0.000 1.940 344 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 344 A C 1.107 178.684 177.584 -0.012 0.000 1.176 344 A CA 1.126 53.193 52.037 0.050 0.000 0.631 344 A CB 0.036 19.020 19.000 -0.026 0.000 0.814 344 A HN 0.354 nan 8.150 nan 0.000 0.446 345 D N -0.757 119.622 120.400 -0.035 0.000 2.359 345 D HA 0.326 4.966 4.640 -0.000 0.000 0.230 345 D C -1.987 174.245 176.300 -0.113 0.000 1.118 345 D CA -1.877 52.067 54.000 -0.092 0.000 0.844 345 D CB 1.463 42.214 40.800 -0.083 0.000 1.059 345 D HN 0.159 nan 8.370 nan 0.000 0.493 346 P HA 0.057 nan 4.420 nan 0.000 0.282 346 P C 0.635 177.769 177.300 -0.278 0.000 1.327 346 P CA -0.063 62.857 63.100 -0.300 0.000 0.949 346 P CB 0.227 31.722 31.700 -0.342 0.000 1.445 347 Y N -0.014 120.327 120.300 0.068 0.000 2.421 347 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 347 Y C 2.154 178.099 175.900 0.076 0.000 1.136 347 Y CA 0.581 58.781 58.100 0.168 0.000 1.255 347 Y CB -1.000 37.535 38.460 0.123 0.000 0.991 347 Y HN -0.127 nan 8.280 nan 0.000 0.552 348 L N 0.438 121.709 121.223 0.079 0.000 2.261 348 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 348 L C 1.944 178.789 176.870 -0.042 0.000 1.114 348 L CA 1.568 56.431 54.840 0.040 0.000 0.777 348 L CB -0.601 41.454 42.059 -0.007 0.000 0.910 348 L HN 0.133 nan 8.230 nan 0.000 0.440 349 K N -1.655 118.621 120.400 -0.206 0.000 2.211 349 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 349 K C -0.228 176.192 176.600 -0.300 0.000 1.050 349 K CA 0.684 56.754 56.287 -0.362 0.000 0.945 349 K CB -0.103 31.971 32.500 -0.710 0.000 0.732 349 K HN 0.165 nan 8.250 nan 0.000 0.451 350 Y N 0.740 121.044 120.300 0.006 0.000 2.361 350 Y HA 0.277 4.827 4.550 -0.000 0.000 0.332 350 Y C 0.497 176.399 175.900 0.002 0.000 1.101 350 Y CA -1.053 57.044 58.100 -0.006 0.000 1.137 350 Y CB 0.764 39.235 38.460 0.019 0.000 1.207 350 Y HN -0.192 nan 8.280 nan 0.000 0.463 351 L N 4.776 126.080 121.223 0.135 0.000 2.452 351 L HA 0.158 4.498 4.340 -0.000 0.000 0.267 351 L C -1.398 175.489 176.870 0.028 0.000 1.188 351 L CA -1.556 53.320 54.840 0.060 0.000 0.821 351 L CB 0.575 42.643 42.059 0.016 0.000 1.102 351 L HN 0.460 nan 8.230 nan 0.000 0.470 352 P HA -0.205 nan 4.420 nan 0.000 0.216 352 P C 1.528 178.742 177.300 -0.143 0.000 1.150 352 P CA 1.572 64.689 63.100 0.029 0.000 0.843 352 P CB 0.143 31.938 31.700 0.160 0.000 0.787 353 S N -1.725 113.688 115.700 -0.478 0.000 2.383 353 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 353 S C 1.966 176.554 174.600 -0.019 0.000 1.026 353 S CA 1.236 58.995 58.200 -0.734 0.000 0.981 353 S CB -1.581 61.038 63.200 -0.968 0.000 0.818 353 S HN -0.034 nan 8.310 nan 0.000 0.472 354 V N 2.157 122.014 119.914 -0.095 0.000 2.323 354 V HA -0.009 4.111 4.120 -0.000 0.000 0.244 354 V C 2.427 178.418 176.094 -0.170 0.000 1.041 354 V CA 1.498 63.652 62.300 -0.244 0.000 1.025 354 V CB -0.711 30.920 31.823 -0.320 0.000 0.656 354 V HN 0.456 nan 8.190 nan 0.000 0.451 355 I N 0.762 121.275 120.570 -0.094 0.000 2.335 355 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 355 I C 2.601 178.717 176.117 -0.002 0.000 1.129 355 I CA 1.450 62.707 61.300 -0.072 0.000 1.402 355 I CB -0.525 37.463 38.000 -0.019 0.000 1.069 355 I HN 0.295 nan 8.210 nan 0.000 0.424 356 A N 0.810 123.670 122.820 0.067 0.000 1.930 356 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 356 A C 2.444 180.287 177.584 0.433 0.000 1.175 356 A CA 1.755 53.905 52.037 0.188 0.000 0.627 356 A CB -1.268 17.768 19.000 0.059 0.000 0.815 356 A HN 0.446 nan 8.150 nan 0.000 0.443 357 G N -0.492 108.521 108.800 0.354 0.000 2.404 357 G HA2 0.048 4.008 3.960 -0.000 0.000 0.215 357 G HA3 0.048 4.008 3.960 -0.000 0.000 0.215 357 G C 1.774 176.644 174.900 -0.050 0.000 1.174 357 G CA 1.374 46.522 45.100 0.080 0.000 0.780 357 G HN 0.752 nan 8.290 nan 0.000 0.537 358 A N 1.306 124.057 122.820 -0.115 0.000 1.883 358 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 358 A C 2.837 180.475 177.584 0.090 0.000 1.186 358 A CA 2.505 54.499 52.037 -0.072 0.000 0.624 358 A CB -0.931 17.983 19.000 -0.144 0.000 0.822 358 A HN 0.822 nan 8.150 nan 0.000 0.444 359 A N -1.259 121.629 122.820 0.113 0.000 1.877 359 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 359 A C 2.054 179.811 177.584 0.289 0.000 1.186 359 A CA 1.745 53.865 52.037 0.139 0.000 0.620 359 A CB -0.759 18.302 19.000 0.101 0.000 0.822 359 A HN 0.646 nan 8.150 nan 0.000 0.443 360 F N 0.458 120.588 119.950 0.300 0.000 2.126 360 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 360 F C 2.187 178.205 175.800 0.364 0.000 1.096 360 F CA 2.099 60.349 58.000 0.417 0.000 1.255 360 F CB -0.909 38.460 39.000 0.615 0.000 0.997 360 F HN 0.557 nan 8.300 nan 0.000 0.479 361 H N -0.625 118.549 119.070 0.173 0.000 2.326 361 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 361 H C 2.111 177.457 175.328 0.030 0.000 1.081 361 H CA 2.044 58.125 56.048 0.055 0.000 1.334 361 H CB -0.555 29.261 29.762 0.090 0.000 1.385 361 H HN 0.246 nan 8.280 nan 0.000 0.504 362 L N 0.600 121.823 121.223 0.000 0.000 2.079 362 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 362 L C 2.439 179.308 176.870 -0.002 0.000 1.081 362 L CA 1.973 56.814 54.840 0.002 0.000 0.752 362 L CB -1.388 40.725 42.059 0.091 0.000 0.896 362 L HN 0.478 nan 8.230 nan 0.000 0.433 363 A N -1.090 121.727 122.820 -0.006 0.000 1.873 363 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 363 A C 2.248 179.797 177.584 -0.060 0.000 1.186 363 A CA 1.723 53.762 52.037 0.002 0.000 0.616 363 A CB -0.888 18.163 19.000 0.086 0.000 0.823 363 A HN 0.432 nan 8.150 nan 0.000 0.442 364 L N -1.850 119.266 121.223 -0.178 0.000 2.017 364 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 364 L C 2.337 179.128 176.870 -0.132 0.000 1.073 364 L CA 2.172 56.883 54.840 -0.215 0.000 0.745 364 L CB -0.744 41.065 42.059 -0.417 0.000 0.894 364 L HN 0.496 nan 8.230 nan 0.000 0.432 365 Y N 0.004 120.116 120.300 -0.313 0.000 2.165 365 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 365 Y C 2.461 178.292 175.900 -0.115 0.000 1.155 365 Y CA 2.263 60.214 58.100 -0.249 0.000 1.164 365 Y CB -0.715 37.517 38.460 -0.380 0.000 0.978 365 Y HN 0.218 nan 8.280 nan 0.000 0.513 366 T N -0.968 113.537 114.554 -0.082 0.000 2.812 366 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 366 T C 2.024 176.669 174.700 -0.092 0.000 1.042 366 T CA 1.575 63.641 62.100 -0.056 0.000 1.140 366 T CB -0.473 68.484 68.868 0.149 0.000 0.870 366 T HN 0.157 nan 8.240 nan 0.000 0.445 367 V N 1.513 121.384 119.914 -0.071 0.000 2.500 367 V HA -0.017 4.103 4.120 -0.000 0.000 0.243 367 V C 2.681 178.723 176.094 -0.087 0.000 1.039 367 V CA 1.881 64.145 62.300 -0.060 0.000 1.053 367 V CB -0.426 31.371 31.823 -0.043 0.000 0.695 367 V HN 0.674 nan 8.190 nan 0.000 0.463 368 T N -3.486 111.003 114.554 -0.108 0.000 3.010 368 T HA 0.315 4.665 4.350 -0.000 0.000 0.257 368 T C 1.560 176.182 174.700 -0.129 0.000 1.020 368 T CA 0.920 62.962 62.100 -0.097 0.000 0.938 368 T CB 0.810 69.639 68.868 -0.064 0.000 1.049 368 T HN 0.869 nan 8.240 nan 0.000 0.522 369 G N 1.592 110.250 108.800 -0.237 0.000 2.186 369 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.266 369 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.266 369 G C 0.008 174.904 174.900 -0.006 0.000 0.982 369 G CA 0.713 45.632 45.100 -0.301 0.000 0.670 369 G HN 0.710 nan 8.290 nan 0.000 0.533 370 Q N -0.292 119.510 119.800 0.003 0.000 2.407 370 Q HA 0.646 4.986 4.340 -0.000 0.000 0.214 370 Q C 0.211 176.283 176.000 0.120 0.000 1.043 370 Q CA 0.247 56.085 55.803 0.059 0.000 0.983 370 Q CB 0.845 29.587 28.738 0.007 0.000 1.211 370 Q HN 0.291 nan 8.270 nan 0.000 0.564 371 S N -0.815 114.966 115.700 0.135 0.000 2.632 371 S HA 0.238 4.708 4.470 -0.000 0.000 0.289 371 S C -1.410 173.368 174.600 0.296 0.000 1.115 371 S CA -0.809 57.547 58.200 0.260 0.000 0.889 371 S CB 0.829 64.222 63.200 0.321 0.000 1.116 371 S HN 0.633 nan 8.310 nan 0.000 0.486 372 W N 5.569 127.074 121.300 0.342 0.000 2.595 372 W HA -0.040 4.620 4.660 -0.000 0.000 0.362 372 W C -2.537 174.034 176.519 0.088 0.000 1.109 372 W CA -0.311 57.126 57.345 0.152 0.000 1.150 372 W CB -0.053 29.429 29.460 0.037 0.000 1.185 372 W HN 0.330 nan 8.180 nan 0.000 0.587 373 P HA -0.029 nan 4.420 nan 0.000 0.278 373 P C 0.358 177.451 177.300 -0.344 0.000 1.238 373 P CA 0.214 63.177 63.100 -0.228 0.000 0.794 373 P CB 1.199 32.826 31.700 -0.123 0.000 0.955 374 E N 2.235 122.352 120.200 -0.138 0.000 2.118 374 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 374 E C 1.633 178.169 176.600 -0.107 0.000 0.992 374 E CA 2.309 58.656 56.400 -0.088 0.000 0.804 374 E CB -0.975 28.712 29.700 -0.021 0.000 0.741 374 E HN 0.391 nan 8.360 nan 0.000 0.458 375 S N 0.054 115.705 115.700 -0.081 0.000 2.419 375 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 375 S C 1.992 176.473 174.600 -0.200 0.000 1.016 375 S CA 1.167 59.357 58.200 -0.016 0.000 0.974 375 S CB -0.489 62.819 63.200 0.181 0.000 0.786 375 S HN 0.376 nan 8.310 nan 0.000 0.492 376 L N 0.288 121.219 121.223 -0.487 0.000 2.341 376 L HA 0.213 4.553 4.340 -0.000 0.000 0.214 376 L C 2.364 179.007 176.870 -0.379 0.000 1.115 376 L CA 0.440 54.815 54.840 -0.776 0.000 0.820 376 L CB -0.384 40.775 42.059 -1.501 0.000 0.944 376 L HN 0.310 nan 8.230 nan 0.000 0.452 377 I N -0.346 120.099 120.570 -0.207 0.000 2.142 377 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 377 I C 2.708 178.823 176.117 -0.002 0.000 1.078 377 I CA 1.327 62.665 61.300 0.063 0.000 1.343 377 I CB -0.358 37.696 38.000 0.090 0.000 1.046 377 I HN 0.211 nan 8.210 nan 0.000 0.405 378 R N 0.731 121.204 120.500 -0.044 0.000 2.091 378 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 378 R C 2.395 178.668 176.300 -0.046 0.000 1.136 378 R CA 1.518 57.602 56.100 -0.026 0.000 0.959 378 R CB -0.322 29.970 30.300 -0.014 0.000 0.856 378 R HN 0.334 nan 8.270 nan 0.000 0.437 379 K N 0.158 120.493 120.400 -0.109 0.000 2.001 379 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 379 K C 1.978 178.482 176.600 -0.160 0.000 1.048 379 K CA 2.000 58.192 56.287 -0.159 0.000 0.932 379 K CB -0.002 32.318 32.500 -0.300 0.000 0.715 379 K HN 0.287 nan 8.250 nan 0.000 0.437 380 T N -4.056 110.396 114.554 -0.170 0.000 3.037 380 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 380 T C 1.375 175.899 174.700 -0.293 0.000 1.073 380 T CA 0.718 62.691 62.100 -0.210 0.000 1.091 380 T CB 0.460 69.180 68.868 -0.245 0.000 0.935 380 T HN 0.429 nan 8.240 nan 0.000 0.488 381 G N 0.682 109.427 108.800 -0.091 0.000 2.184 381 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 381 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 381 G C -0.180 174.803 174.900 0.138 0.000 0.975 381 G CA 0.278 45.377 45.100 -0.002 0.000 0.642 381 G HN 0.586 nan 8.290 nan 0.000 0.536 382 Y N 1.733 122.108 120.300 0.125 0.000 2.301 382 Y HA 0.618 5.168 4.550 -0.000 0.000 0.325 382 Y C 1.224 177.188 175.900 0.107 0.000 1.203 382 Y CA -0.657 57.469 58.100 0.043 0.000 1.255 382 Y CB 1.203 39.612 38.460 -0.085 0.000 1.232 382 Y HN 0.352 nan 8.280 nan 0.000 0.501 383 T N -1.421 113.199 114.554 0.109 0.000 2.888 383 T HA 0.346 4.696 4.350 -0.000 0.000 0.288 383 T C 0.567 175.124 174.700 -0.238 0.000 1.063 383 T CA -0.839 61.285 62.100 0.040 0.000 1.010 383 T CB 1.209 70.103 68.868 0.043 0.000 1.214 383 T HN 0.305 nan 8.240 nan 0.000 0.533 384 L N 0.591 121.691 121.223 -0.205 0.000 2.191 384 L HA 0.100 4.440 4.340 -0.000 0.000 0.212 384 L C 2.557 179.270 176.870 -0.263 0.000 1.103 384 L CA 1.769 56.402 54.840 -0.344 0.000 0.769 384 L CB -1.270 40.628 42.059 -0.268 0.000 0.908 384 L HN 0.958 nan 8.230 nan 0.000 0.438 385 E N -0.732 119.372 120.200 -0.160 0.000 2.047 385 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 385 E C 2.249 178.763 176.600 -0.144 0.000 0.987 385 E CA 1.547 57.873 56.400 -0.124 0.000 0.799 385 E CB -0.141 29.517 29.700 -0.069 0.000 0.752 385 E HN 0.523 nan 8.360 nan 0.000 0.449 386 S N -0.153 115.454 115.700 -0.154 0.000 2.453 386 S HA -0.038 4.431 4.470 -0.000 0.000 0.231 386 S C 1.874 176.301 174.600 -0.288 0.000 1.005 386 S CA 0.756 58.848 58.200 -0.179 0.000 0.949 386 S CB -0.293 62.826 63.200 -0.135 0.000 0.774 386 S HN 0.318 nan 8.310 nan 0.000 0.510 387 L N 0.726 121.728 121.223 -0.368 0.000 2.558 387 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 387 L C 2.548 179.222 176.870 -0.326 0.000 1.128 387 L CA 0.329 54.906 54.840 -0.438 0.000 0.868 387 L CB -0.325 41.378 42.059 -0.594 0.000 1.006 387 L HN 0.298 nan 8.230 nan 0.000 0.454 388 K N 1.194 121.445 120.400 -0.248 0.000 2.001 388 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 388 K C -0.478 176.044 176.600 -0.130 0.000 1.050 388 K CA 1.830 58.010 56.287 -0.178 0.000 0.934 388 K CB -0.771 31.649 32.500 -0.133 0.000 0.718 388 K HN 0.132 nan 8.250 nan 0.000 0.443 389 P HA -0.208 nan 4.420 nan 0.000 0.213 389 P C 1.631 178.885 177.300 -0.077 0.000 1.170 389 P CA 1.283 64.371 63.100 -0.021 0.000 0.902 389 P CB -0.178 31.561 31.700 0.066 0.000 0.789 390 C N -1.093 117.992 119.300 -0.357 0.000 2.413 390 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 390 C C 2.553 177.382 174.990 -0.268 0.000 1.248 390 C CA 0.629 59.196 59.018 -0.751 0.000 1.742 390 C CB -1.999 25.099 27.740 -1.070 0.000 2.017 390 C HN 0.105 nan 8.230 nan 0.000 0.481 391 L N 0.864 121.967 121.223 -0.200 0.000 2.042 391 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 391 L C 2.377 179.261 176.870 0.024 0.000 1.076 391 L CA 2.180 56.973 54.840 -0.080 0.000 0.749 391 L CB -0.752 41.233 42.059 -0.123 0.000 0.893 391 L HN 0.279 nan 8.230 nan 0.000 0.432 392 M N -1.017 118.586 119.600 0.005 0.000 2.099 392 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 392 M C 1.963 178.318 176.300 0.091 0.000 1.067 392 M CA 1.489 56.828 55.300 0.065 0.000 1.124 392 M CB -1.303 31.316 32.600 0.031 0.000 1.353 392 M HN 0.272 nan 8.290 nan 0.000 0.410 393 D N 0.396 120.831 120.400 0.058 0.000 2.097 393 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 393 D C 2.058 178.472 176.300 0.189 0.000 0.989 393 D CA 1.034 55.074 54.000 0.068 0.000 0.827 393 D CB -0.271 40.504 40.800 -0.043 0.000 0.966 393 D HN 0.184 nan 8.370 nan 0.000 0.456 394 L N 0.592 121.949 121.223 0.225 0.000 2.141 394 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 394 L C 2.169 179.190 176.870 0.252 0.000 1.094 394 L CA 1.609 56.596 54.840 0.245 0.000 0.763 394 L CB -0.665 41.464 42.059 0.116 0.000 0.908 394 L HN 0.189 nan 8.230 nan 0.000 0.437 395 H N -1.682 117.472 119.070 0.139 0.000 2.357 395 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 395 H C 1.850 177.268 175.328 0.149 0.000 1.082 395 H CA 1.163 57.314 56.048 0.171 0.000 1.342 395 H CB 0.505 30.340 29.762 0.122 0.000 1.389 395 H HN 0.351 nan 8.280 nan 0.000 0.511 396 Q N 0.109 119.917 119.800 0.014 0.000 2.084 396 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 396 Q C 2.344 178.363 176.000 0.032 0.000 0.978 396 Q CA 1.632 57.405 55.803 -0.051 0.000 0.844 396 Q CB -0.644 28.095 28.738 0.003 0.000 0.898 396 Q HN 0.478 nan 8.270 nan 0.000 0.426 397 T N 0.849 115.480 114.554 0.128 0.000 2.720 397 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 397 T C 1.545 176.336 174.700 0.151 0.000 1.037 397 T CA 1.303 63.494 62.100 0.151 0.000 1.144 397 T CB -0.407 68.582 68.868 0.200 0.000 0.864 397 T HN 0.262 nan 8.240 nan 0.000 0.444 398 Y N 1.664 121.969 120.300 0.010 0.000 2.224 398 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 398 Y C 1.952 177.874 175.900 0.035 0.000 1.146 398 Y CA 0.668 58.786 58.100 0.029 0.000 1.182 398 Y CB -0.764 37.754 38.460 0.097 0.000 0.983 398 Y HN 0.187 nan 8.280 nan 0.000 0.524 399 L N -0.303 120.890 121.223 -0.050 0.000 2.072 399 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 399 L C 2.122 178.963 176.870 -0.047 0.000 1.079 399 L CA 1.414 56.159 54.840 -0.158 0.000 0.752 399 L CB -0.390 41.528 42.059 -0.236 0.000 0.906 399 L HN -0.031 nan 8.230 nan 0.000 0.436 400 K N 0.082 120.486 120.400 0.006 0.000 2.487 400 K HA 0.084 4.404 4.320 -0.000 0.000 0.192 400 K C 1.979 178.639 176.600 0.100 0.000 1.027 400 K CA 0.487 56.802 56.287 0.047 0.000 1.054 400 K CB 0.055 32.589 32.500 0.057 0.000 0.824 400 K HN 0.221 nan 8.250 nan 0.000 0.510 401 A N 2.317 125.205 122.820 0.113 0.000 1.933 401 A HA -0.076 4.243 4.320 -0.000 0.000 0.218 401 A C -0.580 177.093 177.584 0.148 0.000 1.175 401 A CA 1.070 53.192 52.037 0.141 0.000 0.628 401 A CB -1.067 18.043 19.000 0.184 0.000 0.814 401 A HN 0.145 nan 8.150 nan 0.000 0.444 402 P HA -0.065 nan 4.420 nan 0.000 0.226 402 P C 0.868 178.226 177.300 0.097 0.000 1.153 402 P CA 1.022 64.185 63.100 0.105 0.000 0.777 402 P CB 0.113 31.857 31.700 0.073 0.000 0.794 403 Q N -2.717 117.141 119.800 0.096 0.000 2.282 403 Q HA 0.055 4.395 4.340 -0.000 0.000 0.206 403 Q C 0.531 176.591 176.000 0.100 0.000 0.878 403 Q CA 0.029 55.879 55.803 0.078 0.000 0.944 403 Q CB -0.683 28.083 28.738 0.047 0.000 1.100 403 Q HN 0.389 nan 8.270 nan 0.000 0.509 404 H N -0.296 118.800 119.070 0.043 0.000 2.815 404 H HA 0.156 4.712 4.556 -0.000 0.000 0.350 404 H C 0.890 176.244 175.328 0.043 0.000 1.080 404 H CA 0.613 56.686 56.048 0.041 0.000 1.433 404 H CB 1.290 31.079 29.762 0.046 0.000 1.432 404 H HN 0.206 nan 8.280 nan 0.000 0.592 405 A N 4.715 127.512 122.820 -0.038 0.000 1.986 405 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 405 A C 0.950 178.650 177.584 0.193 0.000 1.171 405 A CA 1.140 53.206 52.037 0.047 0.000 0.640 405 A CB -0.065 18.904 19.000 -0.053 0.000 0.811 405 A HN 0.693 nan 8.150 nan 0.000 0.451 406 Q N -0.820 119.247 119.800 0.444 0.000 2.241 406 Q HA 0.507 4.847 4.340 -0.000 0.000 0.254 406 Q C 0.242 176.352 176.000 0.182 0.000 0.917 406 Q CA -0.022 55.951 55.803 0.282 0.000 0.919 406 Q CB 1.428 30.316 28.738 0.249 0.000 1.237 406 Q HN 0.345 nan 8.270 nan 0.000 0.434 407 Q N 0.245 120.122 119.800 0.128 0.000 2.089 407 Q HA 0.181 4.521 4.340 -0.000 0.000 0.227 407 Q C 0.729 176.795 176.000 0.111 0.000 0.774 407 Q CA 0.122 55.995 55.803 0.116 0.000 0.960 407 Q CB 0.868 29.674 28.738 0.114 0.000 1.179 407 Q HN 0.576 nan 8.270 nan 0.000 0.460 408 S N 1.042 116.802 115.700 0.101 0.000 2.400 408 S HA -0.053 4.417 4.470 -0.000 0.000 0.232 408 S C 1.914 176.589 174.600 0.126 0.000 1.025 408 S CA 0.929 59.188 58.200 0.099 0.000 0.993 408 S CB -0.021 63.230 63.200 0.085 0.000 0.808 408 S HN 0.319 nan 8.310 nan 0.000 0.478 409 I N 1.067 121.713 120.570 0.126 0.000 2.233 409 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 409 I C 2.651 178.997 176.117 0.381 0.000 1.093 409 I CA 1.002 62.428 61.300 0.211 0.000 1.380 409 I CB -0.260 37.773 38.000 0.055 0.000 1.067 409 I HN 0.164 nan 8.210 nan 0.000 0.413 410 R N 0.639 121.340 120.500 0.336 0.000 2.083 410 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 410 R C 2.253 178.681 176.300 0.214 0.000 1.137 410 R CA 1.314 57.620 56.100 0.343 0.000 0.951 410 R CB -0.324 30.135 30.300 0.265 0.000 0.851 410 R HN 0.356 nan 8.270 nan 0.000 0.434 411 E N 0.996 121.297 120.200 0.168 0.000 2.038 411 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 411 E C 1.826 178.500 176.600 0.124 0.000 1.000 411 E CA 1.182 57.655 56.400 0.121 0.000 0.803 411 E CB -0.271 29.486 29.700 0.095 0.000 0.750 411 E HN 0.292 nan 8.360 nan 0.000 0.448 412 K N 0.125 120.610 120.400 0.142 0.000 2.032 412 K HA -0.218 4.102 4.320 -0.000 0.000 0.218 412 K C 1.864 178.513 176.600 0.083 0.000 1.054 412 K CA 1.757 58.102 56.287 0.097 0.000 0.941 412 K CB -0.333 32.213 32.500 0.077 0.000 0.720 412 K HN 0.099 nan 8.250 nan 0.000 0.449 413 Y N 0.678 120.993 120.300 0.025 0.000 2.502 413 Y HA 0.080 4.630 4.550 -0.000 0.000 0.295 413 Y C 1.535 177.421 175.900 -0.024 0.000 1.193 413 Y CA 0.461 58.543 58.100 -0.030 0.000 1.295 413 Y CB 0.312 38.633 38.460 -0.231 0.000 1.059 413 Y HN 0.079 nan 8.280 nan 0.000 0.514 414 K N 0.039 120.507 120.400 0.114 0.000 2.296 414 K HA -0.083 4.237 4.320 -0.000 0.000 0.200 414 K C 0.869 177.508 176.600 0.064 0.000 1.048 414 K CA 0.062 56.389 56.287 0.066 0.000 0.966 414 K CB 0.006 32.539 32.500 0.055 0.000 0.754 414 K HN 0.219 nan 8.250 nan 0.000 0.466 415 N N 0.777 119.529 118.700 0.087 0.000 2.381 415 N HA -0.090 4.650 4.740 -0.000 0.000 0.241 415 N C 1.075 176.570 175.510 -0.026 0.000 1.279 415 N CA 0.407 53.475 53.050 0.031 0.000 0.896 415 N CB 1.189 39.694 38.487 0.031 0.000 1.118 415 N HN 0.038 nan 8.380 nan 0.000 0.438 416 S N 2.499 118.138 115.700 -0.102 0.000 2.399 416 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 416 S C 1.752 176.137 174.600 -0.357 0.000 1.022 416 S CA 1.246 59.337 58.200 -0.182 0.000 0.983 416 S CB -0.152 62.956 63.200 -0.153 0.000 0.803 416 S HN 0.703 nan 8.310 nan 0.000 0.480 417 K N -0.219 119.919 120.400 -0.436 0.000 2.127 417 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 417 K C 0.401 176.508 176.600 -0.823 0.000 1.047 417 K CA 1.674 57.528 56.287 -0.722 0.000 0.927 417 K CB -0.225 31.662 32.500 -1.022 0.000 0.716 417 K HN 0.630 nan 8.250 nan 0.000 0.450 418 Y N -0.277 119.937 120.300 -0.144 0.000 2.720 418 Y HA 0.176 4.726 4.550 -0.000 0.000 0.277 418 Y C -0.587 175.456 175.900 0.239 0.000 1.144 418 Y CA -0.563 57.586 58.100 0.081 0.000 1.221 418 Y CB -0.292 38.123 38.460 -0.076 0.000 1.163 418 Y HN 0.165 nan 8.280 nan 0.000 0.537 419 H N -1.429 117.668 119.070 0.045 0.000 2.731 419 H HA -0.180 4.376 4.556 -0.000 0.000 0.305 419 H C 1.726 177.081 175.328 0.046 0.000 1.132 419 H CA 0.524 56.592 56.048 0.034 0.000 1.148 419 H CB -1.662 28.122 29.762 0.037 0.000 1.379 419 H HN 0.570 nan 8.280 nan 0.000 0.398 420 G N -0.397 108.482 108.800 0.131 0.000 2.361 420 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.294 420 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.294 420 G C 1.282 176.210 174.900 0.046 0.000 1.004 420 G CA 1.260 46.409 45.100 0.080 0.000 0.870 420 G HN 1.219 nan 8.290 nan 0.000 0.510 421 V N -1.657 118.295 119.914 0.062 0.000 2.913 421 V HA -0.066 4.054 4.120 -0.000 0.000 0.260 421 V C 2.627 178.565 176.094 -0.261 0.000 1.098 421 V CA 2.391 64.667 62.300 -0.040 0.000 1.121 421 V CB -0.535 31.293 31.823 0.008 0.000 0.714 421 V HN 1.113 nan 8.190 nan 0.000 0.487 422 S N 0.643 116.082 115.700 -0.436 0.000 2.507 422 S HA 0.060 4.530 4.470 -0.000 0.000 0.235 422 S C 1.661 176.185 174.600 -0.128 0.000 0.988 422 S CA 1.371 59.240 58.200 -0.552 0.000 0.944 422 S CB -0.731 62.174 63.200 -0.491 0.000 0.762 422 S HN 0.643 nan 8.310 nan 0.000 0.526 423 L N 0.584 121.773 121.223 -0.057 0.000 2.558 423 L HA 0.329 4.669 4.340 -0.000 0.000 0.225 423 L C 0.577 177.461 176.870 0.023 0.000 1.128 423 L CA -0.079 54.763 54.840 0.003 0.000 0.868 423 L CB -0.411 41.654 42.059 0.011 0.000 1.006 423 L HN 0.249 nan 8.230 nan 0.000 0.454 424 L N 0.519 121.763 121.223 0.036 0.000 2.461 424 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 424 L C -0.001 176.918 176.870 0.082 0.000 1.197 424 L CA -0.037 54.843 54.840 0.067 0.000 0.836 424 L CB 0.263 42.379 42.059 0.096 0.000 1.105 424 L HN 0.165 nan 8.230 nan 0.000 0.477 425 N N 2.761 121.485 118.700 0.040 0.000 2.472 425 N HA 0.290 5.030 4.740 -0.000 0.000 0.277 425 N C -2.391 173.087 175.510 -0.053 0.000 1.081 425 N CA -1.042 51.998 53.050 -0.018 0.000 0.973 425 N CB 0.556 39.030 38.487 -0.021 0.000 1.105 425 N HN 0.398 nan 8.380 nan 0.000 0.470 426 P HA 0.204 nan 4.420 nan 0.000 0.274 426 P C -2.656 174.589 177.300 -0.091 0.000 1.231 426 P CA -1.178 61.657 63.100 -0.441 0.000 0.790 426 P CB 0.152 31.212 31.700 -1.066 0.000 0.951 427 P HA 0.135 nan 4.420 nan 0.000 0.279 427 P C 0.627 178.082 177.300 0.258 0.000 1.239 427 P CA -0.190 62.994 63.100 0.140 0.000 0.789 427 P CB 1.055 32.861 31.700 0.178 0.000 0.933 428 E N 1.580 121.876 120.200 0.160 0.000 2.216 428 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 428 E C 0.192 176.932 176.600 0.233 0.000 0.988 428 E CA 0.442 56.936 56.400 0.156 0.000 0.834 428 E CB -0.187 29.558 29.700 0.075 0.000 0.772 428 E HN 0.532 nan 8.360 nan 0.000 0.479 429 T N -2.513 112.154 114.554 0.188 0.000 2.900 429 T HA 0.458 4.808 4.350 -0.000 0.000 0.303 429 T C 0.354 175.074 174.700 0.032 0.000 1.142 429 T CA -0.932 61.243 62.100 0.126 0.000 1.007 429 T CB 1.495 70.419 68.868 0.094 0.000 1.156 429 T HN 0.074 nan 8.240 nan 0.000 0.490 430 L N 0.489 121.646 121.223 -0.111 0.000 2.590 430 L HA 0.407 4.747 4.340 -0.000 0.000 0.227 430 L C 0.646 177.365 176.870 -0.253 0.000 1.099 430 L CA -0.286 54.401 54.840 -0.256 0.000 0.872 430 L CB -0.415 41.443 42.059 -0.335 0.000 1.088 430 L HN 0.882 nan 8.230 nan 0.000 0.479 431 N N 1.594 120.241 118.700 -0.089 0.000 2.610 431 N HA -0.146 4.594 4.740 -0.000 0.000 0.271 431 N C -0.854 174.601 175.510 -0.092 0.000 1.146 431 N CA -0.024 52.994 53.050 -0.054 0.000 0.711 431 N CB -0.679 37.808 38.487 0.001 0.000 0.883 431 N HN 0.222 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.176 121.223 -0.079 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 432 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502