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 2whb_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 0.000 176.077 176.094 -0.028 0.000 1.182 175 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 175 V CB 0.000 31.777 31.823 -0.077 0.000 1.184 176 P HA 0.390 nan 4.420 nan 0.000 0.271 176 P C 0.482 177.753 177.300 -0.049 0.000 1.233 176 P CA -0.227 62.914 63.100 0.068 0.000 0.789 176 P CB 0.856 32.699 31.700 0.238 0.000 0.951 177 D N -1.092 119.132 120.400 -0.294 0.000 2.378 177 D HA -0.069 4.571 4.640 -0.000 0.000 0.222 177 D C 0.809 176.793 176.300 -0.526 0.000 0.980 177 D CA 1.146 54.832 54.000 -0.524 0.000 0.907 177 D CB -0.160 40.188 40.800 -0.753 0.000 0.899 177 D HN 0.493 nan 8.370 nan 0.000 0.527 178 Y N -2.384 117.964 120.300 0.081 0.000 2.589 178 Y HA 0.096 4.646 4.550 -0.000 0.000 0.271 178 Y C 2.016 177.985 175.900 0.115 0.000 1.107 178 Y CA -0.300 57.846 58.100 0.077 0.000 1.273 178 Y CB -0.249 38.244 38.460 0.056 0.000 1.266 178 Y HN -0.041 nan 8.280 nan 0.000 0.504 179 H N 1.312 120.493 119.070 0.186 0.000 2.414 179 H HA -0.225 4.331 4.556 -0.000 0.000 0.290 179 H C 1.882 177.312 175.328 0.169 0.000 1.125 179 H CA 2.494 58.638 56.048 0.160 0.000 1.207 179 H CB 0.226 30.063 29.762 0.126 0.000 1.356 179 H HN 0.340 nan 8.280 nan 0.000 0.494 180 E N -0.575 119.731 120.200 0.178 0.000 2.042 180 E HA -0.113 4.237 4.350 -0.000 0.000 0.189 180 E C 1.937 178.623 176.600 0.144 0.000 0.974 180 E CA 0.858 57.340 56.400 0.137 0.000 0.806 180 E CB 0.081 29.853 29.700 0.120 0.000 0.769 180 E HN 0.646 nan 8.360 nan 0.000 0.451 181 D N 1.099 121.581 120.400 0.137 0.000 2.116 181 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 181 D C 2.163 178.563 176.300 0.167 0.000 0.998 181 D CA 0.991 55.075 54.000 0.140 0.000 0.836 181 D CB -0.324 40.554 40.800 0.130 0.000 0.951 181 D HN 0.192 nan 8.370 nan 0.000 0.449 182 I N 0.983 121.649 120.570 0.159 0.000 2.069 182 I HA -0.324 3.846 4.170 -0.000 0.000 0.237 182 I C 2.678 178.840 176.117 0.076 0.000 1.053 182 I CA 1.386 62.769 61.300 0.138 0.000 1.311 182 I CB -0.533 37.507 38.000 0.067 0.000 1.030 182 I HN 0.171 nan 8.210 nan 0.000 0.398 183 H N 0.914 119.937 119.070 -0.078 0.000 2.353 183 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 183 H C 2.150 177.509 175.328 0.051 0.000 1.103 183 H CA 2.343 58.351 56.048 -0.067 0.000 1.293 183 H CB -0.055 29.640 29.762 -0.113 0.000 1.372 183 H HN 0.309 nan 8.280 nan 0.000 0.501 184 T N 0.508 115.135 114.554 0.121 0.000 2.746 184 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 184 T C 1.744 176.479 174.700 0.060 0.000 1.039 184 T CA 1.433 63.582 62.100 0.082 0.000 1.142 184 T CB -0.705 68.244 68.868 0.135 0.000 0.866 184 T HN 0.410 nan 8.240 nan 0.000 0.444 185 Y N 1.858 122.146 120.300 -0.020 0.000 2.145 185 Y HA -0.019 4.531 4.550 -0.000 0.000 0.286 185 Y C 2.026 177.905 175.900 -0.035 0.000 1.145 185 Y CA 0.814 58.904 58.100 -0.017 0.000 1.148 185 Y CB -0.767 37.687 38.460 -0.010 0.000 0.981 185 Y HN 0.115 nan 8.280 nan 0.000 0.507 186 L N -0.252 120.815 121.223 -0.259 0.000 2.079 186 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 186 L C 2.698 179.499 176.870 -0.114 0.000 1.081 186 L CA 1.302 55.934 54.840 -0.347 0.000 0.752 186 L CB -0.471 41.299 42.059 -0.483 0.000 0.896 186 L HN 0.156 nan 8.230 nan 0.000 0.433 187 R N -0.082 120.382 120.500 -0.060 0.000 2.092 187 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 187 R C 2.039 178.331 176.300 -0.014 0.000 1.119 187 R CA 1.307 57.414 56.100 0.011 0.000 0.970 187 R CB -0.402 29.838 30.300 -0.100 0.000 0.864 187 R HN 0.511 nan 8.270 nan 0.000 0.440 188 E N 0.033 120.201 120.200 -0.055 0.000 2.107 188 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 188 E C 1.747 178.296 176.600 -0.086 0.000 0.982 188 E CA 0.832 57.209 56.400 -0.038 0.000 0.809 188 E CB 0.050 29.759 29.700 0.017 0.000 0.756 188 E HN -0.014 nan 8.360 nan 0.000 0.459 189 M N 1.615 121.083 119.600 -0.221 0.000 2.296 189 M HA -0.138 4.341 4.480 -0.000 0.000 0.265 189 M C 1.856 178.097 176.300 -0.098 0.000 1.064 189 M CA 1.619 56.771 55.300 -0.247 0.000 1.109 189 M CB -0.099 32.203 32.600 -0.496 0.000 1.396 189 M HN 0.253 nan 8.290 nan 0.000 0.430 190 E N -1.658 118.521 120.200 -0.035 0.000 2.285 190 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 190 E C 1.580 178.192 176.600 0.019 0.000 0.997 190 E CA 1.052 57.469 56.400 0.029 0.000 0.845 190 E CB -0.396 29.376 29.700 0.119 0.000 0.782 190 E HN 0.328 nan 8.360 nan 0.000 0.491 191 V N 1.279 121.198 119.914 0.009 0.000 2.379 191 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 191 V C 2.238 178.336 176.094 0.006 0.000 1.044 191 V CA 1.969 64.276 62.300 0.011 0.000 1.036 191 V CB -0.436 31.394 31.823 0.013 0.000 0.664 191 V HN 0.134 nan 8.190 nan 0.000 0.453 192 K N -0.343 120.056 120.400 -0.002 0.000 2.044 192 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 192 K C 1.846 178.446 176.600 0.000 0.000 1.049 192 K CA 1.944 58.230 56.287 -0.001 0.000 0.927 192 K CB -0.594 31.902 32.500 -0.006 0.000 0.713 192 K HN 0.435 nan 8.250 nan 0.000 0.443 193 C N 1.318 120.618 119.300 -0.000 0.000 2.551 193 C HA 0.126 4.585 4.460 -0.000 0.000 0.284 193 C C 0.538 175.538 174.990 0.018 0.000 1.329 193 C CA -0.730 58.293 59.018 0.008 0.000 1.683 193 C CB -1.296 26.448 27.740 0.007 0.000 1.730 193 C HN 0.242 nan 8.230 nan 0.000 0.591 194 K N 2.682 123.092 120.400 0.017 0.000 2.349 194 K HA 0.179 4.499 4.320 -0.000 0.000 0.288 194 K C -1.963 174.652 176.600 0.024 0.000 1.058 194 K CA -0.914 55.388 56.287 0.025 0.000 0.953 194 K CB 0.639 33.151 32.500 0.020 0.000 0.997 194 K HN 0.199 nan 8.250 nan 0.000 0.477 195 P HA 0.055 nan 4.420 nan 0.000 0.272 195 P C -1.066 176.274 177.300 0.066 0.000 1.230 195 P CA -0.259 62.864 63.100 0.038 0.000 0.788 195 P CB 0.580 32.327 31.700 0.078 0.000 0.949 196 K N 0.609 121.052 120.400 0.072 0.000 2.412 196 K HA 0.057 4.376 4.320 -0.000 0.000 0.281 196 K C 1.171 177.866 176.600 0.160 0.000 1.027 196 K CA 0.021 56.366 56.287 0.096 0.000 0.989 196 K CB 0.233 32.783 32.500 0.084 0.000 0.935 196 K HN 0.116 nan 8.250 nan 0.000 0.475 197 V N 2.610 122.564 119.914 0.066 0.000 2.453 197 V HA -0.044 4.075 4.120 -0.000 0.000 0.247 197 V C 1.123 177.207 176.094 -0.016 0.000 1.048 197 V CA 2.241 64.551 62.300 0.016 0.000 1.049 197 V CB -0.102 31.699 31.823 -0.037 0.000 0.672 197 V HN 0.917 nan 8.190 nan 0.000 0.457 198 G N -1.635 107.166 108.800 0.001 0.000 4.125 198 G HA2 0.107 4.066 3.960 -0.000 0.000 0.301 198 G HA3 0.107 4.066 3.960 -0.000 0.000 0.301 198 G C 0.575 175.467 174.900 -0.014 0.000 1.273 198 G CA 0.374 45.450 45.100 -0.040 0.000 1.095 198 G HN 0.691 nan 8.290 nan 0.000 0.582 199 Y N -1.796 118.493 120.300 -0.018 0.000 2.448 199 Y HA 0.284 4.834 4.550 -0.000 0.000 0.289 199 Y C 2.121 178.017 175.900 -0.007 0.000 1.114 199 Y CA 0.202 58.293 58.100 -0.014 0.000 1.235 199 Y CB -0.047 38.407 38.460 -0.010 0.000 1.045 199 Y HN 0.170 nan 8.280 nan 0.000 0.554 200 M N 1.468 120.708 119.600 -0.601 0.000 2.374 200 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 200 M C 1.756 177.981 176.300 -0.125 0.000 1.067 200 M CA 1.213 56.286 55.300 -0.378 0.000 1.103 200 M CB -0.615 31.696 32.600 -0.482 0.000 1.402 200 M HN 0.308 nan 8.290 nan 0.000 0.444 201 K N -0.643 119.694 120.400 -0.104 0.000 2.525 201 K HA -0.024 4.296 4.320 -0.000 0.000 0.192 201 K C 0.915 177.506 176.600 -0.015 0.000 1.029 201 K CA 0.783 57.038 56.287 -0.053 0.000 1.029 201 K CB 0.182 32.649 32.500 -0.054 0.000 0.814 201 K HN 0.246 nan 8.250 nan 0.000 0.503 202 K N -0.551 119.857 120.400 0.012 0.000 2.402 202 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 202 K C -0.383 176.244 176.600 0.045 0.000 1.077 202 K CA -0.182 56.122 56.287 0.028 0.000 1.051 202 K CB 0.873 33.393 32.500 0.034 0.000 0.907 202 K HN -0.058 nan 8.250 nan 0.000 0.554 203 Q N 1.670 121.511 119.800 0.069 0.000 2.276 203 Q HA 0.045 4.385 4.340 -0.000 0.000 0.267 203 Q C -1.978 174.046 176.000 0.040 0.000 1.135 203 Q CA -0.863 54.984 55.803 0.074 0.000 0.910 203 Q CB 0.709 29.521 28.738 0.123 0.000 1.271 203 Q HN 0.063 nan 8.270 nan 0.000 0.417 204 P HA -0.039 nan 4.420 nan 0.000 0.233 204 P C 0.354 177.666 177.300 0.021 0.000 1.167 204 P CA 0.804 63.915 63.100 0.020 0.000 0.770 204 P CB 0.520 32.229 31.700 0.015 0.000 0.837 205 D N -1.242 119.176 120.400 0.030 0.000 2.500 205 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 205 D C 0.402 176.722 176.300 0.034 0.000 1.159 205 D CA -0.102 53.915 54.000 0.028 0.000 0.828 205 D CB 0.488 41.306 40.800 0.031 0.000 1.039 205 D HN 0.132 nan 8.370 nan 0.000 0.512 206 I N -3.574 117.022 120.570 0.043 0.000 3.145 206 I HA 0.720 4.890 4.170 -0.000 0.000 0.313 206 I C -0.516 175.621 176.117 0.033 0.000 1.122 206 I CA -0.704 60.624 61.300 0.047 0.000 0.987 206 I CB 2.421 40.465 38.000 0.075 0.000 1.236 206 I HN -0.246 nan 8.210 nan 0.000 0.453 207 T N 0.493 115.063 114.554 0.026 0.000 2.816 207 T HA 0.368 4.718 4.350 -0.000 0.000 0.299 207 T C 0.111 174.814 174.700 0.005 0.000 1.230 207 T CA -0.542 61.558 62.100 0.001 0.000 1.007 207 T CB 1.728 70.596 68.868 -0.000 0.000 1.289 207 T HN 0.822 nan 8.240 nan 0.000 0.508 208 N N 0.590 119.280 118.700 -0.016 0.000 2.309 208 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 208 N C 1.855 177.383 175.510 0.031 0.000 1.018 208 N CA 1.099 54.144 53.050 -0.009 0.000 0.876 208 N CB 0.069 38.539 38.487 -0.029 0.000 0.972 208 N HN 0.427 nan 8.380 nan 0.000 0.434 209 S N 0.215 115.930 115.700 0.025 0.000 2.395 209 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 209 S C 1.825 176.449 174.600 0.039 0.000 1.027 209 S CA 0.596 58.816 58.200 0.033 0.000 0.965 209 S CB -0.044 63.163 63.200 0.012 0.000 0.812 209 S HN 0.192 nan 8.310 nan 0.000 0.482 210 M N 0.821 120.442 119.600 0.036 0.000 2.117 210 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 210 M C 2.493 178.834 176.300 0.068 0.000 1.065 210 M CA 1.476 56.802 55.300 0.043 0.000 1.114 210 M CB -0.563 32.061 32.600 0.041 0.000 1.361 210 M HN 0.360 nan 8.290 nan 0.000 0.408 211 R N 0.626 121.172 120.500 0.077 0.000 2.105 211 R HA -0.139 4.200 4.340 -0.000 0.000 0.239 211 R C 2.154 178.519 176.300 0.108 0.000 1.135 211 R CA 1.681 57.842 56.100 0.101 0.000 0.967 211 R CB -0.202 30.160 30.300 0.103 0.000 0.861 211 R HN 0.354 nan 8.270 nan 0.000 0.442 212 A N 0.852 123.733 122.820 0.103 0.000 1.898 212 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 212 A C 2.126 179.788 177.584 0.130 0.000 1.181 212 A CA 1.253 53.367 52.037 0.130 0.000 0.620 212 A CB -0.419 18.673 19.000 0.153 0.000 0.819 212 A HN 0.350 nan 8.150 nan 0.000 0.442 213 I N -0.701 119.931 120.570 0.103 0.000 2.208 213 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 213 I C 2.422 178.633 176.117 0.157 0.000 1.097 213 I CA 1.241 62.603 61.300 0.102 0.000 1.363 213 I CB -0.236 37.796 38.000 0.054 0.000 1.051 213 I HN 0.419 nan 8.210 nan 0.000 0.413 214 L N 0.321 121.637 121.223 0.156 0.000 2.017 214 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 214 L C 2.360 179.399 176.870 0.282 0.000 1.073 214 L CA 1.861 56.837 54.840 0.227 0.000 0.745 214 L CB -0.513 41.654 42.059 0.180 0.000 0.894 214 L HN -0.007 nan 8.230 nan 0.000 0.432 215 V N -0.198 119.826 119.914 0.183 0.000 2.427 215 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 215 V C 2.304 178.471 176.094 0.123 0.000 1.051 215 V CA 1.797 64.174 62.300 0.128 0.000 1.048 215 V CB -0.820 31.045 31.823 0.070 0.000 0.666 215 V HN 0.528 nan 8.190 nan 0.000 0.456 216 D N -1.058 119.434 120.400 0.153 0.000 2.178 216 D HA -0.258 4.382 4.640 -0.000 0.000 0.201 216 D C 1.842 178.255 176.300 0.189 0.000 0.980 216 D CA 1.315 55.405 54.000 0.150 0.000 0.842 216 D CB -0.182 40.717 40.800 0.165 0.000 0.948 216 D HN 0.553 nan 8.370 nan 0.000 0.472 217 W N 0.698 122.033 121.300 0.058 0.000 2.358 217 W HA -0.032 4.627 4.660 -0.001 0.000 0.303 217 W C 1.677 178.239 176.519 0.071 0.000 1.208 217 W CA 1.054 58.437 57.345 0.063 0.000 1.274 217 W CB -0.509 28.993 29.460 0.069 0.000 1.138 217 W HN 0.024 nan 8.180 nan 0.000 0.515 218 L N -0.304 120.897 121.223 -0.036 0.000 2.156 218 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 218 L C 2.291 179.065 176.870 -0.160 0.000 1.095 218 L CA 0.816 55.514 54.840 -0.236 0.000 0.770 218 L CB -0.976 41.037 42.059 -0.077 0.000 0.914 218 L HN -0.184 nan 8.230 nan 0.000 0.439 219 V N 0.055 119.931 119.914 -0.063 0.000 2.252 219 V HA -0.337 3.782 4.120 -0.000 0.000 0.249 219 V C 2.367 178.433 176.094 -0.048 0.000 1.056 219 V CA 2.071 64.352 62.300 -0.031 0.000 1.022 219 V CB -0.483 31.351 31.823 0.019 0.000 0.641 219 V HN 0.491 nan 8.190 nan 0.000 0.445 220 E N -0.319 119.846 120.200 -0.057 0.000 2.047 220 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 220 E C 2.264 178.783 176.600 -0.135 0.000 0.987 220 E CA 1.384 57.747 56.400 -0.061 0.000 0.799 220 E CB -0.262 29.430 29.700 -0.014 0.000 0.752 220 E HN 0.428 nan 8.360 nan 0.000 0.449 221 V N 1.075 120.822 119.914 -0.277 0.000 2.469 221 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 221 V C 2.272 178.317 176.094 -0.082 0.000 1.064 221 V CA 1.986 64.127 62.300 -0.265 0.000 1.066 221 V CB -0.858 30.663 31.823 -0.503 0.000 0.667 221 V HN 0.419 nan 8.190 nan 0.000 0.461 222 G N -0.933 107.817 108.800 -0.084 0.000 2.408 222 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.217 222 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.217 222 G C 1.506 176.403 174.900 -0.005 0.000 1.150 222 G CA 0.455 45.549 45.100 -0.009 0.000 0.776 222 G HN 0.463 nan 8.290 nan 0.000 0.542 223 E N 0.488 120.666 120.200 -0.036 0.000 2.047 223 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 223 E C 2.308 178.857 176.600 -0.085 0.000 0.987 223 E CA 1.239 57.615 56.400 -0.039 0.000 0.799 223 E CB -0.211 29.470 29.700 -0.033 0.000 0.752 223 E HN 0.609 nan 8.360 nan 0.000 0.449 224 E N 0.204 120.311 120.200 -0.156 0.000 2.038 224 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 224 E C 1.375 177.725 176.600 -0.418 0.000 1.000 224 E CA 1.283 57.495 56.400 -0.313 0.000 0.803 224 E CB -0.319 29.100 29.700 -0.469 0.000 0.750 224 E HN 0.307 nan 8.360 nan 0.000 0.448 225 Y N 0.654 120.902 120.300 -0.087 0.000 2.477 225 Y HA 0.194 4.744 4.550 -0.001 0.000 0.303 225 Y C -0.113 175.762 175.900 -0.042 0.000 1.202 225 Y CA 0.201 58.252 58.100 -0.082 0.000 1.282 225 Y CB -0.010 38.368 38.460 -0.137 0.000 1.071 225 Y HN -0.093 nan 8.280 nan 0.000 0.510 226 K N 0.821 121.246 120.400 0.042 0.000 3.490 226 K HA -0.218 4.102 4.320 -0.000 0.000 0.273 226 K C -0.679 175.962 176.600 0.068 0.000 0.916 226 K CA 0.171 56.482 56.287 0.039 0.000 0.718 226 K CB -1.901 30.610 32.500 0.020 0.000 1.477 226 K HN 0.404 nan 8.250 nan 0.000 0.452 227 L N 0.653 121.924 121.223 0.080 0.000 2.456 227 L HA 0.183 4.523 4.340 -0.000 0.000 0.257 227 L C 1.326 178.242 176.870 0.078 0.000 1.162 227 L CA -0.945 53.947 54.840 0.086 0.000 0.808 227 L CB 0.384 42.502 42.059 0.098 0.000 1.136 227 L HN 0.156 nan 8.230 nan 0.000 0.466 228 Q N 0.663 120.512 119.800 0.082 0.000 2.396 228 Q HA 0.110 4.450 4.340 -0.000 0.000 0.221 228 Q C 0.362 176.431 176.000 0.115 0.000 1.025 228 Q CA -0.230 55.628 55.803 0.093 0.000 0.946 228 Q CB 0.518 29.306 28.738 0.083 0.000 1.224 228 Q HN 0.468 nan 8.270 nan 0.000 0.539 229 N N 0.817 119.607 118.700 0.149 0.000 2.376 229 N HA -0.122 4.618 4.740 -0.000 0.000 0.177 229 N C 1.385 177.046 175.510 0.252 0.000 1.024 229 N CA 0.622 53.792 53.050 0.200 0.000 0.893 229 N CB 0.066 38.710 38.487 0.262 0.000 0.980 229 N HN 0.550 nan 8.380 nan 0.000 0.439 230 E N 0.812 121.119 120.200 0.178 0.000 2.058 230 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 230 E C 1.402 178.080 176.600 0.131 0.000 0.997 230 E CA 1.619 58.106 56.400 0.146 0.000 0.801 230 E CB -0.447 29.304 29.700 0.084 0.000 0.746 230 E HN 0.190 nan 8.360 nan 0.000 0.450 231 T N 0.920 115.539 114.554 0.109 0.000 2.714 231 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 231 T C 1.671 176.382 174.700 0.018 0.000 1.036 231 T CA 1.519 63.666 62.100 0.077 0.000 1.148 231 T CB -0.414 68.509 68.868 0.091 0.000 0.856 231 T HN 0.228 nan 8.240 nan 0.000 0.462 232 L N 0.173 121.411 121.223 0.026 0.000 2.109 232 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 232 L C 2.120 178.907 176.870 -0.139 0.000 1.086 232 L CA 1.816 56.618 54.840 -0.063 0.000 0.760 232 L CB -0.642 41.367 42.059 -0.082 0.000 0.910 232 L HN 0.247 nan 8.230 nan 0.000 0.437 233 H N -0.655 118.375 119.070 -0.067 0.000 2.387 233 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 233 H C 2.164 177.373 175.328 -0.198 0.000 1.090 233 H CA 2.124 58.114 56.048 -0.096 0.000 1.332 233 H CB -0.222 29.505 29.762 -0.058 0.000 1.386 233 H HN 0.291 nan 8.280 nan 0.000 0.516 234 L N -0.257 120.877 121.223 -0.148 0.000 2.017 234 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 234 L C 2.734 179.053 176.870 -0.919 0.000 1.073 234 L CA 0.956 55.489 54.840 -0.512 0.000 0.745 234 L CB -0.530 41.311 42.059 -0.363 0.000 0.894 234 L HN 0.354 nan 8.230 nan 0.000 0.432 235 A N -0.373 122.152 122.820 -0.492 0.000 1.902 235 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 235 A C 2.287 179.725 177.584 -0.245 0.000 1.181 235 A CA 1.899 53.736 52.037 -0.334 0.000 0.623 235 A CB -0.790 18.134 19.000 -0.127 0.000 0.818 235 A HN 0.217 nan 8.150 nan 0.000 0.443 236 V N 1.205 121.005 119.914 -0.189 0.000 2.453 236 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 236 V C 2.463 178.518 176.094 -0.065 0.000 1.048 236 V CA 1.835 64.083 62.300 -0.087 0.000 1.049 236 V CB -1.007 30.769 31.823 -0.077 0.000 0.672 236 V HN 0.787 nan 8.190 nan 0.000 0.457 237 N N 0.169 118.787 118.700 -0.136 0.000 2.104 237 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 237 N C 1.991 177.529 175.510 0.046 0.000 1.024 237 N CA 1.862 54.877 53.050 -0.059 0.000 0.853 237 N CB -0.182 38.245 38.487 -0.100 0.000 1.008 237 N HN 0.473 nan 8.380 nan 0.000 0.424 238 Y N 1.441 121.717 120.300 -0.041 0.000 2.181 238 Y HA -0.036 4.513 4.550 -0.001 0.000 0.288 238 Y C 2.522 178.408 175.900 -0.023 0.000 1.146 238 Y CA 0.275 58.342 58.100 -0.055 0.000 1.164 238 Y CB -0.888 37.511 38.460 -0.101 0.000 0.982 238 Y HN 0.054 nan 8.280 nan 0.000 0.515 239 I N -0.091 120.552 120.570 0.122 0.000 2.264 239 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 239 I C 1.925 178.087 176.117 0.074 0.000 1.111 239 I CA 1.565 62.918 61.300 0.087 0.000 1.382 239 I CB -0.267 37.777 38.000 0.073 0.000 1.060 239 I HN 0.157 nan 8.210 nan 0.000 0.418 240 D N 0.435 120.866 120.400 0.051 0.000 2.137 240 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 240 D C 2.346 178.539 176.300 -0.178 0.000 0.970 240 D CA 0.987 54.971 54.000 -0.027 0.000 0.837 240 D CB -0.072 40.788 40.800 0.101 0.000 0.981 240 D HN 0.237 nan 8.370 nan 0.000 0.475 241 R N -0.522 119.956 120.500 -0.037 0.000 2.115 241 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 241 R C 2.098 178.352 176.300 -0.077 0.000 1.111 241 R CA 0.589 56.654 56.100 -0.058 0.000 0.976 241 R CB -0.217 30.095 30.300 0.019 0.000 0.870 241 R HN 0.155 nan 8.270 nan 0.000 0.445 242 F N 0.502 120.356 119.950 -0.160 0.000 2.187 242 F HA 0.005 4.532 4.527 0.000 0.000 0.295 242 F C 1.573 177.253 175.800 -0.200 0.000 1.091 242 F CA 1.090 58.999 58.000 -0.150 0.000 1.308 242 F CB 0.104 39.040 39.000 -0.106 0.000 1.030 242 F HN -0.124 nan 8.300 nan 0.000 0.487 243 L N -0.840 120.334 121.223 -0.080 0.000 2.465 243 L HA -0.095 4.244 4.340 -0.000 0.000 0.224 243 L C 2.359 178.907 176.870 -0.536 0.000 1.145 243 L CA 0.624 55.329 54.840 -0.224 0.000 0.834 243 L CB -0.606 41.374 42.059 -0.131 0.000 0.944 243 L HN 0.076 nan 8.230 nan 0.000 0.451 244 S N -0.951 114.349 115.700 -0.665 0.000 2.481 244 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 244 S C 1.821 176.273 174.600 -0.245 0.000 0.996 244 S CA 1.226 59.118 58.200 -0.514 0.000 0.942 244 S CB 0.054 63.042 63.200 -0.353 0.000 0.768 244 S HN 0.623 nan 8.310 nan 0.000 0.520 245 S N -1.232 114.301 115.700 -0.277 0.000 2.684 245 S HA 0.404 4.874 4.470 -0.000 0.000 0.268 245 S C 0.085 174.519 174.600 -0.277 0.000 1.075 245 S CA -0.552 57.511 58.200 -0.229 0.000 1.184 245 S CB 0.208 63.277 63.200 -0.218 0.000 1.129 245 S HN 0.133 nan 8.310 nan 0.000 0.630 246 M N 2.938 122.299 119.600 -0.398 0.000 2.268 246 M HA 0.524 5.004 4.480 -0.000 0.000 0.344 246 M C -0.656 175.543 176.300 -0.168 0.000 1.106 246 M CA -0.216 54.864 55.300 -0.367 0.000 1.010 246 M CB 1.308 33.473 32.600 -0.725 0.000 1.649 246 M HN 0.130 nan 8.290 nan 0.000 0.443 247 S N 2.299 117.950 115.700 -0.081 0.000 2.528 247 S HA 0.589 5.059 4.470 -0.000 0.000 0.277 247 S C -0.014 174.603 174.600 0.029 0.000 1.297 247 S CA -0.778 57.419 58.200 -0.006 0.000 1.052 247 S CB 0.865 64.065 63.200 -0.000 0.000 0.917 247 S HN 0.511 nan 8.310 nan 0.000 0.492 248 V N 3.963 123.918 119.914 0.069 0.000 2.638 248 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 248 V C -0.481 175.659 176.094 0.077 0.000 1.052 248 V CA -0.893 61.464 62.300 0.095 0.000 0.885 248 V CB 1.737 33.648 31.823 0.147 0.000 0.999 248 V HN 0.647 nan 8.190 nan 0.000 0.424 249 L N 4.895 126.158 121.223 0.066 0.000 2.436 249 L HA 0.399 4.739 4.340 -0.000 0.000 0.265 249 L C 1.960 178.865 176.870 0.059 0.000 1.168 249 L CA 0.257 55.130 54.840 0.055 0.000 0.815 249 L CB 0.545 42.633 42.059 0.048 0.000 1.109 249 L HN 0.782 nan 8.230 nan 0.000 0.462 250 R N 1.537 122.065 120.500 0.047 0.000 2.237 250 R HA -0.061 4.279 4.340 -0.000 0.000 0.219 250 R C 1.369 177.698 176.300 0.048 0.000 1.080 250 R CA 1.273 57.399 56.100 0.044 0.000 0.995 250 R CB -0.817 29.500 30.300 0.029 0.000 0.875 250 R HN 0.765 nan 8.270 nan 0.000 0.462 251 G N 1.583 110.415 108.800 0.053 0.000 2.408 251 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 251 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 251 G C 1.299 176.288 174.900 0.148 0.000 1.150 251 G CA 0.167 45.313 45.100 0.077 0.000 0.776 251 G HN 0.165 nan 8.290 nan 0.000 0.542 252 K N -0.053 120.414 120.400 0.112 0.000 2.404 252 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 252 K C 1.931 178.551 176.600 0.033 0.000 1.023 252 K CA -0.256 56.085 56.287 0.091 0.000 1.094 252 K CB 0.306 32.844 32.500 0.063 0.000 0.841 252 K HN 0.332 nan 8.250 nan 0.000 0.523 253 L N 1.390 122.650 121.223 0.062 0.000 2.056 253 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 253 L C 2.342 179.234 176.870 0.037 0.000 1.078 253 L CA 1.783 56.654 54.840 0.052 0.000 0.749 253 L CB -0.321 41.781 42.059 0.071 0.000 0.901 253 L HN 0.182 nan 8.230 nan 0.000 0.433 254 Q N -1.022 118.811 119.800 0.055 0.000 2.124 254 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 254 Q C 2.193 178.203 176.000 0.017 0.000 0.977 254 Q CA 1.886 57.718 55.803 0.048 0.000 0.850 254 Q CB -0.208 28.543 28.738 0.021 0.000 0.901 254 Q HN 0.532 nan 8.270 nan 0.000 0.429 255 L N -0.343 120.743 121.223 -0.229 0.000 2.093 255 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 255 L C 2.034 178.744 176.870 -0.266 0.000 1.085 255 L CA 1.270 55.775 54.840 -0.558 0.000 0.755 255 L CB -0.405 41.090 42.059 -0.939 0.000 0.904 255 L HN 0.058 nan 8.230 nan 0.000 0.435 256 V N 0.035 119.830 119.914 -0.199 0.000 2.407 256 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 256 V C 2.541 178.560 176.094 -0.124 0.000 1.055 256 V CA 1.735 63.894 62.300 -0.235 0.000 1.049 256 V CB -1.348 30.349 31.823 -0.209 0.000 0.662 256 V HN 0.638 nan 8.190 nan 0.000 0.455 257 G N -0.431 108.382 108.800 0.022 0.000 2.403 257 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 257 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 257 G C 1.667 176.663 174.900 0.159 0.000 1.154 257 G CA 1.339 46.521 45.100 0.137 0.000 0.784 257 G HN 0.493 nan 8.290 nan 0.000 0.538 258 T N 1.865 116.542 114.554 0.206 0.000 2.746 258 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 258 T C 2.806 177.468 174.700 -0.063 0.000 1.039 258 T CA 1.397 63.623 62.100 0.211 0.000 1.142 258 T CB -0.387 68.640 68.868 0.265 0.000 0.866 258 T HN 0.345 nan 8.240 nan 0.000 0.444 259 A N 1.678 124.419 122.820 -0.132 0.000 1.908 259 A HA 0.105 4.424 4.320 -0.000 0.000 0.218 259 A C 2.663 180.127 177.584 -0.200 0.000 1.181 259 A CA 1.950 53.856 52.037 -0.217 0.000 0.627 259 A CB -1.154 17.693 19.000 -0.254 0.000 0.818 259 A HN 0.538 nan 8.150 nan 0.000 0.445 260 A N -1.527 121.220 122.820 -0.121 0.000 1.929 260 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 260 A C 2.142 179.732 177.584 0.010 0.000 1.176 260 A CA 1.955 53.991 52.037 -0.002 0.000 0.628 260 A CB -0.432 18.598 19.000 0.050 0.000 0.816 260 A HN 0.490 nan 8.150 nan 0.000 0.444 261 M N -0.877 118.702 119.600 -0.034 0.000 2.213 261 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 261 M C 1.757 177.952 176.300 -0.174 0.000 1.062 261 M CA 1.142 56.439 55.300 -0.006 0.000 1.105 261 M CB -0.457 32.226 32.600 0.139 0.000 1.385 261 M HN 0.360 nan 8.290 nan 0.000 0.417 262 L N -0.561 120.347 121.223 -0.524 0.000 2.027 262 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 262 L C 1.985 178.700 176.870 -0.258 0.000 1.074 262 L CA 1.782 56.180 54.840 -0.736 0.000 0.745 262 L CB -0.711 40.835 42.059 -0.854 0.000 0.898 262 L HN 0.349 nan 8.230 nan 0.000 0.433 263 L N -0.794 120.340 121.223 -0.148 0.000 1.994 263 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 263 L C 2.669 179.615 176.870 0.127 0.000 1.071 263 L CA 1.388 56.210 54.840 -0.030 0.000 0.745 263 L CB -0.994 41.012 42.059 -0.088 0.000 0.892 263 L HN 0.346 nan 8.230 nan 0.000 0.431 264 A N -0.794 122.157 122.820 0.218 0.000 1.940 264 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 264 A C 2.500 180.197 177.584 0.189 0.000 1.176 264 A CA 2.116 54.288 52.037 0.226 0.000 0.631 264 A CB -0.700 18.330 19.000 0.051 0.000 0.814 264 A HN 0.382 nan 8.150 nan 0.000 0.446 265 S N -0.379 115.395 115.700 0.124 0.000 2.369 265 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 265 S C 2.016 176.701 174.600 0.141 0.000 1.043 265 S CA 1.993 60.277 58.200 0.141 0.000 1.074 265 S CB -0.288 63.006 63.200 0.156 0.000 0.962 265 S HN 0.659 nan 8.310 nan 0.000 0.433 266 K N -0.382 120.091 120.400 0.122 0.000 2.097 266 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 266 K C 1.889 178.581 176.600 0.153 0.000 1.049 266 K CA 1.396 57.753 56.287 0.116 0.000 0.933 266 K CB -0.255 32.298 32.500 0.087 0.000 0.717 266 K HN 0.376 nan 8.250 nan 0.000 0.442 267 F N 1.326 121.306 119.950 0.050 0.000 2.163 267 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 267 F C 2.160 177.987 175.800 0.046 0.000 1.094 267 F CA 1.330 59.364 58.000 0.056 0.000 1.290 267 F CB 0.287 39.342 39.000 0.092 0.000 1.017 267 F HN -0.085 nan 8.300 nan 0.000 0.483 268 E N 0.060 120.410 120.200 0.251 0.000 2.389 268 E HA 0.049 4.398 4.350 -0.000 0.000 0.199 268 E C 0.171 176.789 176.600 0.031 0.000 0.978 268 E CA 0.140 56.606 56.400 0.110 0.000 0.912 268 E CB 0.017 29.838 29.700 0.201 0.000 0.907 268 E HN 0.222 nan 8.360 nan 0.000 0.494 269 E N 0.053 120.283 120.200 0.049 0.000 2.283 269 E HA 0.154 4.504 4.350 -0.000 0.000 0.271 269 E C 1.097 177.670 176.600 -0.046 0.000 1.031 269 E CA -0.229 56.184 56.400 0.022 0.000 0.868 269 E CB 1.319 31.061 29.700 0.071 0.000 1.094 269 E HN 0.140 nan 8.360 nan 0.000 0.401 270 I N 0.734 121.233 120.570 -0.118 0.000 2.277 270 I HA -0.176 3.993 4.170 -0.000 0.000 0.243 270 I C 0.129 175.977 176.117 -0.449 0.000 1.094 270 I CA 1.091 62.212 61.300 -0.300 0.000 1.393 270 I CB 0.146 37.906 38.000 -0.399 0.000 1.078 270 I HN 0.322 nan 8.210 nan 0.000 0.417 271 Y N 1.642 121.956 120.300 0.024 0.000 2.326 271 Y HA 0.413 4.964 4.550 0.001 0.000 0.329 271 Y C -2.219 173.706 175.900 0.042 0.000 0.973 271 Y CA -3.802 54.315 58.100 0.028 0.000 1.162 271 Y CB 0.203 38.676 38.460 0.022 0.000 1.147 271 Y HN -0.077 nan 8.280 nan 0.000 0.456 272 P HA 0.317 nan 4.420 nan 0.000 0.276 272 P C -2.613 174.773 177.300 0.142 0.000 1.252 272 P CA -1.522 61.685 63.100 0.178 0.000 0.802 272 P CB 0.525 32.328 31.700 0.171 0.000 1.035 273 P HA 0.251 nan 4.420 nan 0.000 0.274 273 P C -0.280 177.067 177.300 0.079 0.000 1.246 273 P CA -0.149 62.911 63.100 -0.066 0.000 0.795 273 P CB 0.464 31.841 31.700 -0.538 0.000 1.006 274 E N -0.472 119.741 120.200 0.022 0.000 2.349 274 E HA 0.082 4.432 4.350 -0.000 0.000 0.262 274 E C 1.211 177.913 176.600 0.170 0.000 1.088 274 E CA -0.637 55.812 56.400 0.082 0.000 0.899 274 E CB 0.504 30.222 29.700 0.030 0.000 1.044 274 E HN 0.050 nan 8.360 nan 0.000 0.420 275 V N 1.908 121.917 119.914 0.158 0.000 2.317 275 V HA -0.372 3.748 4.120 -0.000 0.000 0.251 275 V C 2.103 178.311 176.094 0.191 0.000 1.065 275 V CA 2.344 64.758 62.300 0.190 0.000 1.049 275 V CB -1.093 30.787 31.823 0.095 0.000 0.651 275 V HN 0.879 nan 8.190 nan 0.000 0.450 276 A N 0.105 122.997 122.820 0.119 0.000 1.896 276 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 276 A C 2.205 179.861 177.584 0.120 0.000 1.206 276 A CA 2.351 54.454 52.037 0.109 0.000 0.647 276 A CB -0.595 18.443 19.000 0.063 0.000 0.828 276 A HN 0.637 nan 8.150 nan 0.000 0.455 277 E N -1.432 118.782 120.200 0.023 0.000 2.150 277 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 277 E C 1.746 178.282 176.600 -0.107 0.000 0.985 277 E CA 0.994 57.338 56.400 -0.093 0.000 0.814 277 E CB -0.324 29.126 29.700 -0.418 0.000 0.752 277 E HN 0.731 nan 8.360 nan 0.000 0.466 278 F N 0.601 120.547 119.950 -0.007 0.000 2.259 278 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 278 F C 2.384 178.292 175.800 0.179 0.000 1.088 278 F CA 0.568 58.598 58.000 0.049 0.000 1.358 278 F CB -0.234 38.773 39.000 0.011 0.000 1.040 278 F HN -0.172 nan 8.300 nan 0.000 0.505 279 V N -1.027 119.083 119.914 0.326 0.000 2.307 279 V HA -0.323 3.797 4.120 -0.000 0.000 0.245 279 V C 2.043 178.309 176.094 0.286 0.000 1.045 279 V CA 1.826 64.301 62.300 0.291 0.000 1.024 279 V CB -0.902 31.055 31.823 0.224 0.000 0.651 279 V HN 0.373 nan 8.190 nan 0.000 0.449 280 Y N 1.743 122.130 120.300 0.144 0.000 2.151 280 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 280 Y C 2.160 178.164 175.900 0.174 0.000 1.166 280 Y CA 2.355 60.534 58.100 0.132 0.000 1.163 280 Y CB -0.283 38.247 38.460 0.116 0.000 0.974 280 Y HN 0.429 nan 8.280 nan 0.000 0.511 281 I N -1.275 119.532 120.570 0.393 0.000 3.444 281 I HA 0.022 4.192 4.170 -0.000 0.000 0.287 281 I C 1.158 177.535 176.117 0.434 0.000 1.302 281 I CA 1.341 62.882 61.300 0.401 0.000 1.368 281 I CB -0.620 37.643 38.000 0.439 0.000 1.048 281 I HN 0.275 nan 8.210 nan 0.000 0.487 282 T N -3.794 110.934 114.554 0.289 0.000 3.174 282 T HA 0.188 4.538 4.350 -0.000 0.000 0.269 282 T C 0.481 175.169 174.700 -0.021 0.000 1.017 282 T CA -0.329 61.870 62.100 0.166 0.000 0.899 282 T CB -0.386 68.628 68.868 0.243 0.000 1.077 282 T HN 0.388 nan 8.240 nan 0.000 0.552 283 D N 2.408 122.759 120.400 -0.082 0.000 2.705 283 D HA -0.140 4.499 4.640 -0.000 0.000 0.240 283 D C -0.596 175.627 176.300 -0.127 0.000 1.137 283 D CA 0.943 54.838 54.000 -0.175 0.000 0.677 283 D CB -1.584 39.130 40.800 -0.144 0.000 1.049 283 D HN 0.668 nan 8.370 nan 0.000 0.427 284 D N -1.230 119.125 120.400 -0.075 0.000 2.702 284 D HA -0.220 4.420 4.640 -0.000 0.000 0.233 284 D C 1.149 177.413 176.300 -0.060 0.000 1.164 284 D CA 1.437 55.426 54.000 -0.017 0.000 0.638 284 D CB -0.924 39.868 40.800 -0.014 0.000 1.041 284 D HN 0.425 nan 8.370 nan 0.000 0.422 285 T N -2.372 112.110 114.554 -0.120 0.000 3.035 285 T HA 0.033 4.383 4.350 -0.000 0.000 0.259 285 T C 0.332 174.746 174.700 -0.478 0.000 1.078 285 T CA 0.729 62.633 62.100 -0.326 0.000 1.132 285 T CB 0.181 68.775 68.868 -0.457 0.000 0.900 285 T HN 0.300 nan 8.240 nan 0.000 0.480 286 Y N 1.451 121.763 120.300 0.020 0.000 2.562 286 Y HA 0.504 5.054 4.550 -0.001 0.000 0.343 286 Y C 0.706 176.631 175.900 0.041 0.000 1.025 286 Y CA -1.375 56.742 58.100 0.028 0.000 1.082 286 Y CB 1.232 39.714 38.460 0.035 0.000 1.264 286 Y HN -0.046 nan 8.280 nan 0.000 0.478 287 T N -2.195 112.483 114.554 0.206 0.000 2.904 287 T HA 0.182 4.532 4.350 -0.000 0.000 0.290 287 T C 0.831 175.608 174.700 0.129 0.000 1.018 287 T CA -0.777 61.402 62.100 0.132 0.000 1.075 287 T CB 1.122 70.046 68.868 0.093 0.000 0.986 287 T HN 0.867 nan 8.240 nan 0.000 0.523 288 K N 1.511 121.974 120.400 0.105 0.000 2.362 288 K HA -0.043 4.277 4.320 -0.000 0.000 0.200 288 K C 1.987 178.623 176.600 0.060 0.000 1.046 288 K CA 1.023 57.365 56.287 0.092 0.000 0.952 288 K CB -0.001 32.552 32.500 0.089 0.000 0.753 288 K HN 0.652 nan 8.250 nan 0.000 0.466 289 K N 0.966 121.398 120.400 0.054 0.000 2.044 289 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 289 K C 2.163 178.780 176.600 0.029 0.000 1.049 289 K CA 1.211 57.518 56.287 0.034 0.000 0.945 289 K CB 0.017 32.536 32.500 0.031 0.000 0.724 289 K HN 0.224 nan 8.250 nan 0.000 0.440 290 Q N 0.118 119.945 119.800 0.044 0.000 2.133 290 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 290 Q C 2.020 178.003 176.000 -0.028 0.000 0.991 290 Q CA 1.938 57.755 55.803 0.023 0.000 0.867 290 Q CB -0.071 28.709 28.738 0.070 0.000 0.911 290 Q HN 0.155 nan 8.270 nan 0.000 0.417 291 V N 0.128 120.037 119.914 -0.009 0.000 2.307 291 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 291 V C 2.033 178.094 176.094 -0.056 0.000 1.045 291 V CA 1.253 63.524 62.300 -0.047 0.000 1.024 291 V CB -0.389 31.443 31.823 0.015 0.000 0.651 291 V HN 0.298 nan 8.190 nan 0.000 0.449 292 L N -0.214 120.995 121.223 -0.022 0.000 2.042 292 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 292 L C 2.545 179.409 176.870 -0.010 0.000 1.076 292 L CA 1.830 56.657 54.840 -0.021 0.000 0.749 292 L CB -1.110 40.946 42.059 -0.006 0.000 0.893 292 L HN 0.232 nan 8.230 nan 0.000 0.432 293 R N -1.465 119.033 120.500 -0.002 0.000 2.148 293 R HA -0.154 4.186 4.340 -0.000 0.000 0.227 293 R C 2.082 178.394 176.300 0.021 0.000 1.103 293 R CA 1.307 57.423 56.100 0.026 0.000 0.983 293 R CB -0.334 29.979 30.300 0.021 0.000 0.874 293 R HN 0.290 nan 8.270 nan 0.000 0.451 294 M N 0.932 120.504 119.600 -0.047 0.000 2.288 294 M HA -0.077 4.403 4.480 -0.000 0.000 0.266 294 M C 1.853 178.064 176.300 -0.148 0.000 1.072 294 M CA 1.506 56.741 55.300 -0.108 0.000 1.132 294 M CB -0.094 32.397 32.600 -0.182 0.000 1.386 294 M HN 0.010 nan 8.290 nan 0.000 0.432 295 E N -0.753 119.373 120.200 -0.122 0.000 2.086 295 E HA -0.325 4.025 4.350 -0.000 0.000 0.200 295 E C 2.075 178.609 176.600 -0.111 0.000 1.012 295 E CA 1.740 58.059 56.400 -0.136 0.000 0.812 295 E CB -0.444 29.195 29.700 -0.102 0.000 0.743 295 E HN 0.726 nan 8.360 nan 0.000 0.453 296 H N -0.011 118.988 119.070 -0.118 0.000 2.389 296 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 296 H C 2.271 177.544 175.328 -0.092 0.000 1.081 296 H CA 1.336 57.329 56.048 -0.091 0.000 1.345 296 H CB 0.132 29.873 29.762 -0.034 0.000 1.393 296 H HN 0.219 nan 8.280 nan 0.000 0.520 297 L N 0.941 122.097 121.223 -0.112 0.000 2.156 297 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 297 L C 2.425 179.277 176.870 -0.030 0.000 1.095 297 L CA 0.954 55.742 54.840 -0.087 0.000 0.770 297 L CB -0.828 41.264 42.059 0.054 0.000 0.914 297 L HN 0.075 nan 8.230 nan 0.000 0.439 298 V N -0.370 119.460 119.914 -0.140 0.000 2.261 298 V HA -0.304 3.815 4.120 -0.000 0.000 0.246 298 V C 2.615 178.552 176.094 -0.261 0.000 1.047 298 V CA 1.972 64.165 62.300 -0.177 0.000 1.015 298 V CB -0.590 30.993 31.823 -0.400 0.000 0.642 298 V HN 0.398 nan 8.190 nan 0.000 0.446 299 L N 0.129 121.092 121.223 -0.433 0.000 2.081 299 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 299 L C 2.637 179.095 176.870 -0.686 0.000 1.080 299 L CA 2.185 56.571 54.840 -0.756 0.000 0.754 299 L CB -0.613 40.828 42.059 -1.030 0.000 0.893 299 L HN 0.379 nan 8.230 nan 0.000 0.433 300 K N 0.124 120.256 120.400 -0.446 0.000 2.002 300 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 300 K C 2.003 178.514 176.600 -0.149 0.000 1.048 300 K CA 1.871 58.012 56.287 -0.242 0.000 0.930 300 K CB -0.154 32.219 32.500 -0.212 0.000 0.714 300 K HN 0.112 nan 8.250 nan 0.000 0.438 301 V N 2.315 122.168 119.914 -0.103 0.000 2.343 301 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 301 V C 2.217 178.255 176.094 -0.093 0.000 1.051 301 V CA 1.560 63.804 62.300 -0.094 0.000 1.036 301 V CB -0.399 31.359 31.823 -0.108 0.000 0.654 301 V HN 0.343 nan 8.190 nan 0.000 0.451 302 L N 1.079 122.241 121.223 -0.100 0.000 2.675 302 L HA 0.029 4.369 4.340 -0.000 0.000 0.238 302 L C 1.196 177.998 176.870 -0.113 0.000 1.155 302 L CA 0.701 55.465 54.840 -0.126 0.000 0.881 302 L CB -1.726 40.207 42.059 -0.210 0.000 1.008 302 L HN 0.655 nan 8.230 nan 0.000 0.443 303 T N -2.835 111.671 114.554 -0.079 0.000 3.473 303 T HA -0.314 4.036 4.350 -0.000 0.000 0.403 303 T C 0.355 175.160 174.700 0.176 0.000 0.768 303 T CA 0.437 62.577 62.100 0.067 0.000 2.009 303 T CB -2.705 66.205 68.868 0.071 0.000 1.715 303 T HN 0.388 nan 8.240 nan 0.000 0.666 304 F N -1.177 118.714 119.950 -0.098 0.000 3.105 304 F HA -0.180 4.347 4.527 -0.001 0.000 0.280 304 F C 0.570 176.310 175.800 -0.100 0.000 0.894 304 F CA 1.191 59.132 58.000 -0.098 0.000 0.992 304 F CB -1.352 37.617 39.000 -0.051 0.000 1.047 304 F HN 0.509 nan 8.300 nan 0.000 0.607 305 D N 1.622 122.000 120.400 -0.037 0.000 2.500 305 D HA 0.340 4.980 4.640 -0.000 0.000 0.219 305 D C 1.080 177.290 176.300 -0.150 0.000 1.137 305 D CA -0.113 53.860 54.000 -0.045 0.000 0.946 305 D CB 0.556 41.344 40.800 -0.020 0.000 1.022 305 D HN 0.333 nan 8.370 nan 0.000 0.518 306 L N 0.344 121.442 121.223 -0.209 0.000 2.664 306 L HA 0.234 4.574 4.340 -0.000 0.000 0.233 306 L C 1.169 177.762 176.870 -0.462 0.000 1.113 306 L CA 0.046 54.635 54.840 -0.419 0.000 0.896 306 L CB 0.483 42.183 42.059 -0.599 0.000 1.163 306 L HN 0.162 nan 8.230 nan 0.000 0.497 307 A N 1.219 123.910 122.820 -0.214 0.000 3.157 307 A HA 0.655 4.975 4.320 -0.000 0.000 0.276 307 A C 0.476 178.051 177.584 -0.015 0.000 1.524 307 A CA -0.249 51.770 52.037 -0.031 0.000 1.236 307 A CB -0.417 18.721 19.000 0.231 0.000 1.173 307 A HN 0.171 nan 8.150 nan 0.000 0.595 308 A N 2.286 125.083 122.820 -0.038 0.000 2.309 308 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 308 A C -2.654 174.908 177.584 -0.037 0.000 1.165 308 A CA -1.621 50.405 52.037 -0.018 0.000 0.821 308 A CB 0.213 19.224 19.000 0.018 0.000 1.102 308 A HN 0.436 nan 8.150 nan 0.000 0.500 309 P HA 0.395 nan 4.420 nan 0.000 0.274 309 P C -0.044 177.262 177.300 0.009 0.000 1.237 309 P CA 0.077 63.130 63.100 -0.078 0.000 0.793 309 P CB 1.044 32.720 31.700 -0.040 0.000 0.977 310 T N -3.035 111.509 114.554 -0.016 0.000 2.841 310 T HA 0.285 4.634 4.350 -0.000 0.000 0.296 310 T C 0.821 175.542 174.700 0.035 0.000 1.166 310 T CA -0.692 61.416 62.100 0.015 0.000 1.007 310 T CB 0.502 69.334 68.868 -0.060 0.000 1.253 310 T HN -0.053 nan 8.240 nan 0.000 0.511 311 V N 1.379 121.283 119.914 -0.017 0.000 2.343 311 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 311 V C 2.752 178.725 176.094 -0.202 0.000 1.051 311 V CA 2.539 64.816 62.300 -0.039 0.000 1.036 311 V CB -1.197 30.612 31.823 -0.022 0.000 0.654 311 V HN 1.003 nan 8.190 nan 0.000 0.451 312 N N -0.482 117.914 118.700 -0.506 0.000 2.223 312 N HA -0.207 4.533 4.740 -0.000 0.000 0.185 312 N C 1.906 177.246 175.510 -0.284 0.000 1.016 312 N CA 1.432 54.214 53.050 -0.447 0.000 0.863 312 N CB -0.068 37.998 38.487 -0.702 0.000 0.983 312 N HN 0.540 nan 8.380 nan 0.000 0.429 313 Q N -1.164 118.473 119.800 -0.270 0.000 2.016 313 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 313 Q C 1.462 177.225 176.000 -0.395 0.000 0.978 313 Q CA 1.480 57.100 55.803 -0.305 0.000 0.833 313 Q CB -0.107 28.415 28.738 -0.360 0.000 0.895 313 Q HN 0.416 nan 8.270 nan 0.000 0.427 314 F N 0.301 120.039 119.950 -0.354 0.000 2.186 314 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 314 F C 1.967 177.272 175.800 -0.825 0.000 1.090 314 F CA 0.853 58.499 58.000 -0.591 0.000 1.307 314 F CB -0.185 38.483 39.000 -0.552 0.000 1.019 314 F HN 0.053 nan 8.300 nan 0.000 0.489 315 L N -0.883 120.099 121.223 -0.401 0.000 2.017 315 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 315 L C 2.438 178.819 176.870 -0.814 0.000 1.073 315 L CA 1.683 56.170 54.840 -0.587 0.000 0.745 315 L CB -1.159 40.541 42.059 -0.598 0.000 0.894 315 L HN 0.088 nan 8.230 nan 0.000 0.432 316 T N -0.983 113.278 114.554 -0.488 0.000 2.699 316 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 316 T C 1.932 176.606 174.700 -0.043 0.000 1.036 316 T CA 1.264 63.257 62.100 -0.179 0.000 1.147 316 T CB -0.105 68.725 68.868 -0.063 0.000 0.862 316 T HN 0.307 nan 8.240 nan 0.000 0.446 317 Q N -0.090 119.638 119.800 -0.120 0.000 2.020 317 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 317 Q C 2.224 178.335 176.000 0.185 0.000 0.982 317 Q CA 1.464 57.305 55.803 0.064 0.000 0.838 317 Q CB -0.624 28.076 28.738 -0.063 0.000 0.899 317 Q HN 0.590 nan 8.270 nan 0.000 0.423 318 Y N -0.213 120.064 120.300 -0.038 0.000 2.224 318 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 318 Y C 2.161 177.982 175.900 -0.133 0.000 1.146 318 Y CA 0.192 58.173 58.100 -0.199 0.000 1.182 318 Y CB -0.812 37.419 38.460 -0.382 0.000 0.983 318 Y HN 0.057 nan 8.280 nan 0.000 0.524 319 F N -0.270 119.698 119.950 0.029 0.000 2.333 319 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 319 F C 2.043 177.907 175.800 0.108 0.000 1.083 319 F CA 0.453 58.490 58.000 0.062 0.000 1.395 319 F CB -1.302 37.778 39.000 0.133 0.000 1.056 319 F HN 0.057 nan 8.300 nan 0.000 0.529 320 L N -1.027 120.393 121.223 0.327 0.000 2.265 320 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 320 L C 1.228 178.119 176.870 0.036 0.000 1.117 320 L CA 1.086 56.023 54.840 0.162 0.000 0.782 320 L CB -0.701 41.398 42.059 0.067 0.000 0.914 320 L HN 0.239 nan 8.230 nan 0.000 0.441 321 H N -0.291 118.799 119.070 0.034 0.000 2.577 321 H HA 0.257 4.813 4.556 -0.000 0.000 0.306 321 H C 0.099 175.463 175.328 0.060 0.000 1.109 321 H CA -0.135 55.913 56.048 -0.000 0.000 1.063 321 H CB 0.532 30.256 29.762 -0.063 0.000 1.535 321 H HN 0.388 nan 8.280 nan 0.000 0.532 322 Q N 1.685 121.603 119.800 0.197 0.000 2.301 322 Q HA 0.264 4.604 4.340 -0.000 0.000 0.267 322 Q C -1.123 174.942 176.000 0.109 0.000 1.035 322 Q CA -1.028 54.910 55.803 0.226 0.000 0.856 322 Q CB 1.622 30.544 28.738 0.307 0.000 1.337 322 Q HN 0.338 nan 8.270 nan 0.000 0.450 323 Q N 1.791 121.643 119.800 0.088 0.000 2.371 323 Q HA 0.406 4.746 4.340 -0.000 0.000 0.244 323 Q C -2.575 173.442 176.000 0.028 0.000 0.882 323 Q CA -1.353 54.474 55.803 0.040 0.000 0.866 323 Q CB 0.862 29.614 28.738 0.024 0.000 1.399 323 Q HN 0.469 nan 8.270 nan 0.000 0.432 324 P HA 0.448 nan 4.420 nan 0.000 0.274 324 P C -0.558 176.751 177.300 0.016 0.000 1.231 324 P CA -0.513 62.592 63.100 0.009 0.000 0.790 324 P CB 0.770 32.467 31.700 -0.004 0.000 0.951 325 A N 2.521 125.349 122.820 0.014 0.000 2.584 325 A HA -0.007 4.313 4.320 -0.000 0.000 0.239 325 A C 0.522 178.094 177.584 -0.021 0.000 1.043 325 A CA 0.293 52.332 52.037 0.003 0.000 0.756 325 A CB -0.743 18.254 19.000 -0.004 0.000 0.963 325 A HN 0.635 nan 8.150 nan 0.000 0.511 326 N N 1.640 120.315 118.700 -0.041 0.000 2.443 326 N HA 0.212 4.952 4.740 -0.000 0.000 0.269 326 N C 0.755 176.224 175.510 -0.069 0.000 0.985 326 N CA -0.541 52.475 53.050 -0.056 0.000 0.921 326 N CB 1.190 39.648 38.487 -0.049 0.000 1.195 326 N HN 0.557 nan 8.380 nan 0.000 0.492 327 C N 2.693 121.958 119.300 -0.057 0.000 2.403 327 C HA -0.066 4.393 4.460 -0.000 0.000 0.277 327 C C 2.362 177.392 174.990 0.068 0.000 1.248 327 C CA 0.506 59.537 59.018 0.022 0.000 1.762 327 C CB -0.297 27.453 27.740 0.017 0.000 2.014 327 C HN 0.694 nan 8.230 nan 0.000 0.486 328 K N 0.594 120.963 120.400 -0.051 0.000 2.116 328 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 328 K C 2.013 178.651 176.600 0.063 0.000 1.052 328 K CA 0.916 57.219 56.287 0.027 0.000 0.952 328 K CB -0.214 32.251 32.500 -0.058 0.000 0.729 328 K HN 0.382 nan 8.250 nan 0.000 0.446 329 V N 1.818 121.736 119.914 0.007 0.000 2.407 329 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 329 V C 2.003 178.143 176.094 0.077 0.000 1.055 329 V CA 1.733 64.046 62.300 0.021 0.000 1.049 329 V CB -0.406 31.400 31.823 -0.028 0.000 0.662 329 V HN 0.343 nan 8.190 nan 0.000 0.455 330 E N 0.076 120.255 120.200 -0.035 0.000 2.031 330 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 330 E C 2.471 179.237 176.600 0.278 0.000 0.994 330 E CA 1.642 57.979 56.400 -0.106 0.000 0.800 330 E CB -0.257 29.247 29.700 -0.327 0.000 0.752 330 E HN 0.478 nan 8.360 nan 0.000 0.447 331 S N 0.780 116.651 115.700 0.285 0.000 2.383 331 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 331 S C 1.847 176.608 174.600 0.269 0.000 1.030 331 S CA 0.745 59.184 58.200 0.399 0.000 1.002 331 S CB -0.149 63.329 63.200 0.464 0.000 0.829 331 S HN 0.131 nan 8.310 nan 0.000 0.467 332 L N 1.639 122.975 121.223 0.189 0.000 2.095 332 L HA 0.196 4.536 4.340 -0.000 0.000 0.204 332 L C 2.313 179.258 176.870 0.126 0.000 1.080 332 L CA 1.685 56.588 54.840 0.105 0.000 0.759 332 L CB -1.115 40.990 42.059 0.078 0.000 0.914 332 L HN 0.213 nan 8.230 nan 0.000 0.439 333 A N -0.493 122.457 122.820 0.216 0.000 1.940 333 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 333 A C 2.225 179.918 177.584 0.182 0.000 1.176 333 A CA 2.166 54.362 52.037 0.265 0.000 0.631 333 A CB -0.531 18.815 19.000 0.577 0.000 0.814 333 A HN 0.499 nan 8.150 nan 0.000 0.446 334 M N -1.887 117.846 119.600 0.221 0.000 2.132 334 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 334 M C 2.228 178.464 176.300 -0.107 0.000 1.065 334 M CA 1.419 56.808 55.300 0.148 0.000 1.122 334 M CB -1.042 31.748 32.600 0.317 0.000 1.365 334 M HN 0.599 nan 8.290 nan 0.000 0.411 335 F N 1.695 121.306 119.950 -0.564 0.000 2.102 335 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 335 F C 1.987 177.508 175.800 -0.464 0.000 1.105 335 F CA 1.526 58.947 58.000 -0.964 0.000 1.239 335 F CB -0.482 37.860 39.000 -1.096 0.000 0.991 335 F HN -0.029 nan 8.300 nan 0.000 0.474 336 L N 0.211 121.156 121.223 -0.464 0.000 2.083 336 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 336 L C 2.833 179.463 176.870 -0.400 0.000 1.083 336 L CA 1.281 55.810 54.840 -0.517 0.000 0.752 336 L CB -1.567 40.309 42.059 -0.305 0.000 0.899 336 L HN 0.387 nan 8.230 nan 0.000 0.433 337 G N -0.564 108.098 108.800 -0.230 0.000 2.418 337 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 337 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 337 G C 1.454 176.275 174.900 -0.133 0.000 1.158 337 G CA 0.512 45.537 45.100 -0.125 0.000 0.771 337 G HN 0.367 nan 8.290 nan 0.000 0.545 338 E N -0.211 119.888 120.200 -0.168 0.000 2.204 338 E HA 0.019 4.368 4.350 -0.000 0.000 0.195 338 E C 2.533 178.936 176.600 -0.328 0.000 0.990 338 E CA 0.167 56.439 56.400 -0.213 0.000 0.821 338 E CB -0.126 29.491 29.700 -0.137 0.000 0.750 338 E HN 0.384 nan 8.360 nan 0.000 0.477 339 L N 0.639 121.569 121.223 -0.488 0.000 2.131 339 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 339 L C 2.500 179.110 176.870 -0.433 0.000 1.092 339 L CA 1.318 55.872 54.840 -0.477 0.000 0.759 339 L CB -0.456 41.264 42.059 -0.564 0.000 0.903 339 L HN 0.226 nan 8.230 nan 0.000 0.435 340 S N -0.625 114.745 115.700 -0.550 0.000 2.481 340 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 340 S C 1.856 176.208 174.600 -0.413 0.000 0.996 340 S CA 0.390 58.063 58.200 -0.879 0.000 0.942 340 S CB -0.395 62.148 63.200 -1.095 0.000 0.768 340 S HN 0.361 nan 8.310 nan 0.000 0.520 341 L N 0.735 121.803 121.223 -0.259 0.000 2.131 341 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 341 L C 2.349 179.179 176.870 -0.066 0.000 1.092 341 L CA 0.937 55.691 54.840 -0.143 0.000 0.759 341 L CB -0.429 41.505 42.059 -0.209 0.000 0.903 341 L HN 0.351 nan 8.230 nan 0.000 0.435 342 I N -0.784 119.736 120.570 -0.083 0.000 2.333 342 I HA -0.101 4.068 4.170 -0.000 0.000 0.246 342 I C 0.348 176.504 176.117 0.065 0.000 1.106 342 I CA 0.957 62.254 61.300 -0.005 0.000 1.411 342 I CB -0.580 37.401 38.000 -0.032 0.000 1.082 342 I HN 0.216 nan 8.210 nan 0.000 0.420 343 D N 1.805 122.262 120.400 0.095 0.000 2.329 343 D HA 0.344 4.983 4.640 -0.000 0.000 0.232 343 D C 0.918 177.328 176.300 0.183 0.000 1.088 343 D CA -0.023 54.068 54.000 0.152 0.000 0.835 343 D CB 2.471 43.368 40.800 0.161 0.000 1.078 343 D HN 0.024 nan 8.370 nan 0.000 0.495 344 A N 2.781 125.657 122.820 0.092 0.000 1.930 344 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 344 A C 0.921 178.504 177.584 -0.002 0.000 1.175 344 A CA 0.942 53.012 52.037 0.055 0.000 0.627 344 A CB -0.073 18.913 19.000 -0.023 0.000 0.815 344 A HN 0.532 nan 8.150 nan 0.000 0.443 345 D N -0.911 119.464 120.400 -0.042 0.000 2.274 345 D HA 0.386 5.025 4.640 -0.000 0.000 0.239 345 D C -1.735 174.475 176.300 -0.150 0.000 1.104 345 D CA -1.940 51.995 54.000 -0.108 0.000 0.840 345 D CB 1.431 42.171 40.800 -0.101 0.000 1.100 345 D HN 0.052 nan 8.370 nan 0.000 0.477 346 P HA 0.016 nan 4.420 nan 0.000 0.261 346 P C 0.494 177.560 177.300 -0.389 0.000 1.268 346 P CA 0.159 63.032 63.100 -0.379 0.000 0.833 346 P CB 0.127 31.576 31.700 -0.417 0.000 1.231 347 Y N -0.036 120.270 120.300 0.009 0.000 2.352 347 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 347 Y C 2.095 177.992 175.900 -0.004 0.000 1.136 347 Y CA 0.543 58.687 58.100 0.073 0.000 1.227 347 Y CB -1.166 37.343 38.460 0.083 0.000 0.991 347 Y HN -0.154 nan 8.280 nan 0.000 0.545 348 L N 0.425 121.683 121.223 0.058 0.000 2.551 348 L HA -0.183 4.157 4.340 -0.000 0.000 0.230 348 L C 1.793 178.606 176.870 -0.095 0.000 1.163 348 L CA 1.375 56.224 54.840 0.016 0.000 0.826 348 L CB -0.725 41.345 42.059 0.018 0.000 0.943 348 L HN 0.189 nan 8.230 nan 0.000 0.452 349 K N -1.763 118.463 120.400 -0.290 0.000 2.305 349 K HA -0.009 4.311 4.320 -0.000 0.000 0.199 349 K C -0.271 176.062 176.600 -0.444 0.000 1.047 349 K CA 0.437 56.451 56.287 -0.455 0.000 0.976 349 K CB 0.126 32.176 32.500 -0.750 0.000 0.765 349 K HN 0.124 nan 8.250 nan 0.000 0.474 350 Y N 0.862 121.156 120.300 -0.010 0.000 2.387 350 Y HA 0.293 4.843 4.550 -0.000 0.000 0.336 350 Y C 0.438 176.324 175.900 -0.022 0.000 1.067 350 Y CA -1.235 56.846 58.100 -0.032 0.000 1.114 350 Y CB 0.719 39.164 38.460 -0.025 0.000 1.208 350 Y HN -0.205 nan 8.280 nan 0.000 0.458 351 L N 5.146 126.434 121.223 0.108 0.000 2.461 351 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 351 L C -1.151 175.715 176.870 -0.006 0.000 1.197 351 L CA -1.431 53.427 54.840 0.030 0.000 0.836 351 L CB 0.543 42.592 42.059 -0.017 0.000 1.105 351 L HN 0.489 nan 8.230 nan 0.000 0.477 352 P HA -0.208 nan 4.420 nan 0.000 0.216 352 P C 1.518 178.695 177.300 -0.205 0.000 1.153 352 P CA 1.710 64.805 63.100 -0.008 0.000 0.858 352 P CB 0.006 31.788 31.700 0.136 0.000 0.789 353 S N -0.629 114.693 115.700 -0.631 0.000 2.387 353 S HA -0.131 4.339 4.470 -0.000 0.000 0.230 353 S C 2.116 176.628 174.600 -0.147 0.000 1.035 353 S CA 1.643 59.303 58.200 -0.899 0.000 1.014 353 S CB -1.783 60.850 63.200 -0.945 0.000 0.836 353 S HN 0.003 nan 8.310 nan 0.000 0.466 354 V N 2.190 121.980 119.914 -0.205 0.000 2.283 354 V HA -0.025 4.095 4.120 -0.000 0.000 0.243 354 V C 2.472 178.411 176.094 -0.258 0.000 1.039 354 V CA 1.623 63.715 62.300 -0.347 0.000 1.016 354 V CB -0.677 30.920 31.823 -0.376 0.000 0.650 354 V HN 0.492 nan 8.190 nan 0.000 0.449 355 I N 0.695 121.174 120.570 -0.153 0.000 2.264 355 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 355 I C 2.652 178.734 176.117 -0.058 0.000 1.111 355 I CA 1.517 62.746 61.300 -0.118 0.000 1.382 355 I CB -0.650 37.329 38.000 -0.035 0.000 1.060 355 I HN 0.307 nan 8.210 nan 0.000 0.418 356 A N 1.204 124.041 122.820 0.028 0.000 1.902 356 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 356 A C 2.453 180.210 177.584 0.289 0.000 1.181 356 A CA 1.814 53.958 52.037 0.179 0.000 0.623 356 A CB -1.430 17.702 19.000 0.220 0.000 0.818 356 A HN 0.446 nan 8.150 nan 0.000 0.443 357 G N -0.118 108.772 108.800 0.149 0.000 2.672 357 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 357 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 357 G C 1.854 176.488 174.900 -0.443 0.000 1.238 357 G CA 2.320 47.151 45.100 -0.448 0.000 0.791 357 G HN 0.970 nan 8.290 nan 0.000 0.606 358 A N 1.174 123.778 122.820 -0.360 0.000 1.881 358 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 358 A C 2.906 180.465 177.584 -0.041 0.000 1.215 358 A CA 3.410 55.304 52.037 -0.238 0.000 0.648 358 A CB -1.225 17.630 19.000 -0.241 0.000 0.832 358 A HN 1.256 nan 8.150 nan 0.000 0.455 359 A N -1.754 121.068 122.820 0.004 0.000 1.940 359 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 359 A C 2.068 179.779 177.584 0.211 0.000 1.176 359 A CA 1.885 53.964 52.037 0.070 0.000 0.631 359 A CB -0.693 18.340 19.000 0.056 0.000 0.814 359 A HN 0.753 nan 8.150 nan 0.000 0.446 360 F N 0.026 120.085 119.950 0.181 0.000 2.060 360 F HA -0.112 4.414 4.527 -0.000 0.000 0.295 360 F C 2.205 178.203 175.800 0.329 0.000 1.120 360 F CA 2.083 60.293 58.000 0.351 0.000 1.205 360 F CB -0.962 38.370 39.000 0.555 0.000 0.986 360 F HN 0.504 nan 8.300 nan 0.000 0.470 361 H N -0.325 118.830 119.070 0.143 0.000 2.267 361 H HA -0.207 4.349 4.556 -0.000 0.000 0.297 361 H C 2.202 177.538 175.328 0.013 0.000 1.080 361 H CA 2.419 58.489 56.048 0.037 0.000 1.278 361 H CB -0.634 29.131 29.762 0.006 0.000 1.365 361 H HN 0.284 nan 8.280 nan 0.000 0.489 362 L N 0.614 121.951 121.223 0.191 0.000 2.089 362 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 362 L C 2.387 179.317 176.870 0.100 0.000 1.079 362 L CA 2.148 57.081 54.840 0.156 0.000 0.758 362 L CB -1.243 40.898 42.059 0.137 0.000 0.891 362 L HN 0.502 nan 8.230 nan 0.000 0.433 363 A N -1.429 121.412 122.820 0.035 0.000 1.930 363 A HA -0.079 4.240 4.320 -0.000 0.000 0.215 363 A C 2.158 179.724 177.584 -0.030 0.000 1.176 363 A CA 1.377 53.430 52.037 0.027 0.000 0.632 363 A CB -0.732 18.306 19.000 0.064 0.000 0.819 363 A HN 0.452 nan 8.150 nan 0.000 0.445 364 L N -1.615 119.519 121.223 -0.149 0.000 1.988 364 L HA -0.093 4.246 4.340 -0.000 0.000 0.207 364 L C 2.240 179.024 176.870 -0.143 0.000 1.071 364 L CA 2.326 57.031 54.840 -0.226 0.000 0.744 364 L CB -1.080 40.707 42.059 -0.453 0.000 0.893 364 L HN 0.476 nan 8.230 nan 0.000 0.433 365 Y N 0.593 120.694 120.300 -0.332 0.000 2.062 365 Y HA -0.400 4.150 4.550 -0.000 0.000 0.273 365 Y C 2.489 178.332 175.900 -0.095 0.000 1.206 365 Y CA 2.751 60.702 58.100 -0.249 0.000 1.125 365 Y CB -0.996 37.268 38.460 -0.327 0.000 0.951 365 Y HN 0.313 nan 8.280 nan 0.000 0.501 366 T N -0.772 113.783 114.554 0.001 0.000 2.708 366 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 366 T C 1.997 176.659 174.700 -0.064 0.000 1.037 366 T CA 1.851 63.956 62.100 0.008 0.000 1.146 366 T CB -0.694 68.308 68.868 0.225 0.000 0.865 366 T HN 0.223 nan 8.240 nan 0.000 0.435 367 V N 1.533 121.416 119.914 -0.051 0.000 2.788 367 V HA -0.007 4.113 4.120 -0.000 0.000 0.251 367 V C 2.472 178.511 176.094 -0.091 0.000 1.068 367 V CA 1.784 64.052 62.300 -0.053 0.000 1.090 367 V CB -0.559 31.244 31.823 -0.034 0.000 0.710 367 V HN 0.761 nan 8.190 nan 0.000 0.467 368 T N -5.185 109.294 114.554 -0.126 0.000 3.046 368 T HA 0.337 4.687 4.350 -0.000 0.000 0.270 368 T C 1.576 176.189 174.700 -0.145 0.000 0.920 368 T CA 1.029 63.061 62.100 -0.114 0.000 0.874 368 T CB 0.901 69.720 68.868 -0.082 0.000 1.214 368 T HN 0.816 nan 8.240 nan 0.000 0.536 369 G N 1.642 110.294 108.800 -0.247 0.000 2.228 369 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.270 369 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.270 369 G C 0.136 175.016 174.900 -0.033 0.000 0.976 369 G CA 0.778 45.728 45.100 -0.249 0.000 0.636 369 G HN 0.755 nan 8.290 nan 0.000 0.542 370 Q N 0.324 120.103 119.800 -0.035 0.000 2.722 370 Q HA 0.524 4.864 4.340 -0.000 0.000 0.214 370 Q C 0.933 176.947 176.000 0.024 0.000 1.109 370 Q CA 0.789 56.596 55.803 0.007 0.000 1.066 370 Q CB 0.587 29.312 28.738 -0.022 0.000 1.290 370 Q HN 0.838 nan 8.270 nan 0.000 0.620 371 S N -1.642 114.096 115.700 0.063 0.000 2.794 371 S HA 0.306 4.776 4.470 -0.000 0.000 0.299 371 S C -1.437 173.344 174.600 0.302 0.000 1.179 371 S CA -1.040 57.244 58.200 0.141 0.000 0.838 371 S CB 0.484 63.867 63.200 0.306 0.000 1.206 371 S HN 0.762 nan 8.310 nan 0.000 0.523 372 W N 3.142 124.641 121.300 0.331 0.000 2.613 372 W HA 0.217 4.877 4.660 -0.000 0.000 0.342 372 W C -2.578 174.046 176.519 0.175 0.000 1.416 372 W CA -0.956 56.548 57.345 0.264 0.000 1.335 372 W CB -0.025 29.561 29.460 0.210 0.000 1.396 372 W HN 0.483 nan 8.180 nan 0.000 0.572 373 P HA -0.061 nan 4.420 nan 0.000 0.272 373 P C 0.192 177.330 177.300 -0.269 0.000 1.254 373 P CA 0.445 63.460 63.100 -0.141 0.000 0.795 373 P CB 0.706 32.340 31.700 -0.111 0.000 1.022 374 E N -0.413 119.702 120.200 -0.141 0.000 2.190 374 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 374 E C 1.823 178.336 176.600 -0.145 0.000 0.978 374 E CA 0.885 57.215 56.400 -0.116 0.000 0.839 374 E CB -0.338 29.337 29.700 -0.042 0.000 0.787 374 E HN 0.404 nan 8.360 nan 0.000 0.473 375 S N 0.594 116.219 115.700 -0.124 0.000 2.365 375 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 375 S C 1.985 176.441 174.600 -0.240 0.000 1.039 375 S CA 1.181 59.328 58.200 -0.089 0.000 1.033 375 S CB -0.621 62.612 63.200 0.055 0.000 0.887 375 S HN 0.230 nan 8.310 nan 0.000 0.447 376 L N 0.666 121.618 121.223 -0.453 0.000 2.056 376 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 376 L C 2.584 179.190 176.870 -0.440 0.000 1.078 376 L CA 1.123 55.544 54.840 -0.699 0.000 0.749 376 L CB -0.609 40.586 42.059 -1.440 0.000 0.901 376 L HN 0.264 nan 8.230 nan 0.000 0.433 377 I N -0.396 119.952 120.570 -0.371 0.000 2.286 377 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 377 I C 2.668 178.758 176.117 -0.046 0.000 1.115 377 I CA 1.428 62.693 61.300 -0.058 0.000 1.392 377 I CB -0.159 37.842 38.000 0.001 0.000 1.065 377 I HN 0.159 nan 8.210 nan 0.000 0.418 378 R N 0.170 120.617 120.500 -0.089 0.000 2.080 378 R HA -0.061 4.279 4.340 -0.000 0.000 0.222 378 R C 2.287 178.536 176.300 -0.084 0.000 1.107 378 R CA 0.752 56.816 56.100 -0.059 0.000 0.980 378 R CB -0.215 30.059 30.300 -0.043 0.000 0.879 378 R HN 0.169 nan 8.270 nan 0.000 0.439 379 K N 0.287 120.599 120.400 -0.148 0.000 2.063 379 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 379 K C 1.832 178.313 176.600 -0.198 0.000 1.048 379 K CA 2.026 58.190 56.287 -0.205 0.000 0.928 379 K CB 0.021 32.312 32.500 -0.349 0.000 0.713 379 K HN 0.319 nan 8.250 nan 0.000 0.442 380 T N -4.130 110.320 114.554 -0.174 0.000 3.031 380 T HA 0.155 4.505 4.350 -0.000 0.000 0.254 380 T C 1.398 175.901 174.700 -0.329 0.000 1.060 380 T CA 0.710 62.697 62.100 -0.187 0.000 1.135 380 T CB 0.215 68.992 68.868 -0.151 0.000 0.896 380 T HN 0.375 nan 8.240 nan 0.000 0.472 381 G N 0.819 109.530 108.800 -0.149 0.000 2.148 381 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 381 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 381 G C -0.322 174.600 174.900 0.037 0.000 0.981 381 G CA 0.201 45.260 45.100 -0.069 0.000 0.670 381 G HN 0.605 nan 8.290 nan 0.000 0.528 382 Y N 2.014 122.408 120.300 0.156 0.000 2.367 382 Y HA 0.525 5.075 4.550 -0.000 0.000 0.342 382 Y C 1.373 177.396 175.900 0.204 0.000 0.979 382 Y CA -0.911 57.273 58.100 0.140 0.000 1.161 382 Y CB 0.660 39.186 38.460 0.109 0.000 1.155 382 Y HN 0.294 nan 8.280 nan 0.000 0.503 383 T N 0.129 114.842 114.554 0.265 0.000 2.899 383 T HA 0.112 4.462 4.350 -0.000 0.000 0.295 383 T C 1.267 176.039 174.700 0.119 0.000 1.033 383 T CA -0.800 61.422 62.100 0.204 0.000 1.084 383 T CB 0.970 69.903 68.868 0.109 0.000 0.979 383 T HN 0.558 nan 8.240 nan 0.000 0.532 384 L N 0.690 122.002 121.223 0.148 0.000 2.151 384 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 384 L C 2.373 179.162 176.870 -0.136 0.000 1.084 384 L CA 2.029 56.837 54.840 -0.053 0.000 0.764 384 L CB -1.278 40.785 42.059 0.008 0.000 0.891 384 L HN 0.949 nan 8.230 nan 0.000 0.435 385 E N -0.289 119.876 120.200 -0.059 0.000 2.007 385 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 385 E C 2.343 178.880 176.600 -0.104 0.000 0.999 385 E CA 1.930 58.288 56.400 -0.070 0.000 0.811 385 E CB -0.510 29.175 29.700 -0.026 0.000 0.762 385 E HN 0.675 nan 8.360 nan 0.000 0.450 386 S N 0.455 116.107 115.700 -0.080 0.000 2.400 386 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 386 S C 2.093 176.553 174.600 -0.233 0.000 1.025 386 S CA 1.246 59.378 58.200 -0.114 0.000 0.993 386 S CB -0.653 62.514 63.200 -0.055 0.000 0.808 386 S HN 0.320 nan 8.310 nan 0.000 0.478 387 L N 0.699 121.738 121.223 -0.307 0.000 2.450 387 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 387 L C 2.673 179.324 176.870 -0.366 0.000 1.149 387 L CA 0.872 55.451 54.840 -0.435 0.000 0.816 387 L CB -0.467 41.231 42.059 -0.600 0.000 0.932 387 L HN 0.361 nan 8.230 nan 0.000 0.449 388 K N 0.612 120.851 120.400 -0.268 0.000 1.978 388 K HA -0.168 4.151 4.320 -0.000 0.000 0.214 388 K C -0.226 176.258 176.600 -0.194 0.000 1.049 388 K CA 1.573 57.726 56.287 -0.222 0.000 0.939 388 K CB -1.062 31.346 32.500 -0.155 0.000 0.721 388 K HN 0.169 nan 8.250 nan 0.000 0.441 389 P HA -0.226 nan 4.420 nan 0.000 0.217 389 P C 1.430 178.643 177.300 -0.144 0.000 1.148 389 P CA 1.142 64.191 63.100 -0.085 0.000 0.834 389 P CB -0.020 31.677 31.700 -0.005 0.000 0.783 390 C N -1.734 117.349 119.300 -0.362 0.000 2.492 390 C HA 0.043 4.503 4.460 -0.000 0.000 0.279 390 C C 2.427 177.247 174.990 -0.284 0.000 1.335 390 C CA 0.074 58.739 59.018 -0.589 0.000 1.734 390 C CB -1.943 25.170 27.740 -1.045 0.000 2.027 390 C HN 0.064 nan 8.230 nan 0.000 0.496 391 L N 1.338 122.410 121.223 -0.251 0.000 2.081 391 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 391 L C 2.523 179.371 176.870 -0.036 0.000 1.080 391 L CA 2.017 56.770 54.840 -0.145 0.000 0.754 391 L CB -1.168 40.757 42.059 -0.223 0.000 0.893 391 L HN 0.407 nan 8.230 nan 0.000 0.433 392 M N -0.978 118.591 119.600 -0.051 0.000 2.080 392 M HA -0.218 4.261 4.480 -0.000 0.000 0.260 392 M C 1.837 178.174 176.300 0.061 0.000 1.068 392 M CA 1.639 56.949 55.300 0.017 0.000 1.109 392 M CB -1.184 31.410 32.600 -0.010 0.000 1.342 392 M HN 0.219 nan 8.290 nan 0.000 0.405 393 D N 0.333 120.750 120.400 0.028 0.000 2.123 393 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 393 D C 2.111 178.508 176.300 0.162 0.000 0.976 393 D CA 0.826 54.850 54.000 0.040 0.000 0.831 393 D CB -0.247 40.514 40.800 -0.065 0.000 0.974 393 D HN 0.172 nan 8.370 nan 0.000 0.469 394 L N 0.510 121.845 121.223 0.186 0.000 2.141 394 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 394 L C 2.193 179.189 176.870 0.209 0.000 1.094 394 L CA 1.564 56.515 54.840 0.185 0.000 0.763 394 L CB -0.494 41.612 42.059 0.079 0.000 0.908 394 L HN 0.176 nan 8.230 nan 0.000 0.437 395 H N -1.290 117.844 119.070 0.107 0.000 2.321 395 H HA -0.174 4.382 4.556 -0.000 0.000 0.300 395 H C 2.109 177.524 175.328 0.145 0.000 1.087 395 H CA 1.720 57.860 56.048 0.154 0.000 1.319 395 H CB 0.360 30.181 29.762 0.097 0.000 1.379 395 H HN 0.440 nan 8.280 nan 0.000 0.501 396 Q N -0.250 119.574 119.800 0.039 0.000 2.045 396 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 396 Q C 2.225 178.238 176.000 0.022 0.000 0.991 396 Q CA 2.467 58.262 55.803 -0.015 0.000 0.851 396 Q CB -0.036 28.715 28.738 0.022 0.000 0.911 396 Q HN 0.533 nan 8.270 nan 0.000 0.418 397 T N 0.359 114.964 114.554 0.086 0.000 2.684 397 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 397 T C 1.526 176.294 174.700 0.113 0.000 1.036 397 T CA 1.390 63.537 62.100 0.078 0.000 1.148 397 T CB -0.649 68.274 68.868 0.092 0.000 0.863 397 T HN 0.326 nan 8.240 nan 0.000 0.436 398 Y N 1.893 122.184 120.300 -0.014 0.000 2.193 398 Y HA -0.111 4.438 4.550 -0.000 0.000 0.285 398 Y C 1.982 177.894 175.900 0.021 0.000 1.166 398 Y CA 0.692 58.811 58.100 0.032 0.000 1.181 398 Y CB -0.819 37.695 38.460 0.090 0.000 0.976 398 Y HN 0.192 nan 8.280 nan 0.000 0.520 399 L N -0.444 120.777 121.223 -0.003 0.000 2.034 399 L HA -0.161 4.179 4.340 -0.000 0.000 0.203 399 L C 2.095 178.943 176.870 -0.037 0.000 1.074 399 L CA 1.369 56.127 54.840 -0.136 0.000 0.748 399 L CB -0.455 41.467 42.059 -0.229 0.000 0.905 399 L HN -0.106 nan 8.230 nan 0.000 0.439 400 K N 0.461 120.862 120.400 0.003 0.000 2.616 400 K HA -0.029 4.291 4.320 -0.000 0.000 0.192 400 K C 1.833 178.488 176.600 0.092 0.000 1.031 400 K CA 0.496 56.811 56.287 0.046 0.000 1.004 400 K CB -0.153 32.382 32.500 0.058 0.000 0.810 400 K HN 0.280 nan 8.250 nan 0.000 0.497 401 A N 2.352 125.236 122.820 0.108 0.000 1.883 401 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 401 A C -0.484 177.202 177.584 0.170 0.000 1.186 401 A CA 1.238 53.371 52.037 0.159 0.000 0.624 401 A CB -1.213 17.952 19.000 0.275 0.000 0.822 401 A HN 0.206 nan 8.150 nan 0.000 0.444 402 P HA -0.086 nan 4.420 nan 0.000 0.222 402 P C 1.446 178.809 177.300 0.106 0.000 1.153 402 P CA 0.894 64.064 63.100 0.117 0.000 0.798 402 P CB -0.123 31.625 31.700 0.080 0.000 0.796 403 Q N -0.929 118.929 119.800 0.098 0.000 2.135 403 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 403 Q C 0.700 176.763 176.000 0.106 0.000 0.981 403 Q CA 0.869 56.722 55.803 0.084 0.000 0.856 403 Q CB -0.757 28.025 28.738 0.073 0.000 0.902 403 Q HN 0.395 nan 8.270 nan 0.000 0.425 404 H N -0.646 118.453 119.070 0.048 0.000 3.115 404 H HA -0.037 4.518 4.556 -0.000 0.000 0.324 404 H C 0.890 176.245 175.328 0.045 0.000 1.007 404 H CA 0.517 56.593 56.048 0.046 0.000 1.385 404 H CB 0.780 30.573 29.762 0.053 0.000 1.351 404 H HN 0.196 nan 8.280 nan 0.000 0.592 405 A N 3.879 126.379 122.820 -0.533 0.000 2.076 405 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 405 A C 0.688 178.190 177.584 -0.136 0.000 1.160 405 A CA 1.195 53.066 52.037 -0.277 0.000 0.653 405 A CB -0.106 18.729 19.000 -0.275 0.000 0.801 405 A HN 0.748 nan 8.150 nan 0.000 0.455 406 Q N -0.858 118.889 119.800 -0.088 0.000 2.312 406 Q HA 0.561 4.901 4.340 -0.000 0.000 0.263 406 Q C -0.309 175.819 176.000 0.213 0.000 0.995 406 Q CA -0.184 55.701 55.803 0.135 0.000 0.853 406 Q CB 1.599 30.479 28.738 0.236 0.000 1.300 406 Q HN 0.276 nan 8.270 nan 0.000 0.448 407 Q N 0.428 120.321 119.800 0.155 0.000 2.038 407 Q HA 0.255 4.595 4.340 -0.000 0.000 0.240 407 Q C 0.038 176.124 176.000 0.143 0.000 0.831 407 Q CA 0.056 55.951 55.803 0.154 0.000 1.068 407 Q CB 1.139 29.950 28.738 0.122 0.000 1.241 407 Q HN 0.570 nan 8.270 nan 0.000 0.435 408 S N 0.289 116.072 115.700 0.137 0.000 2.388 408 S HA 0.081 4.551 4.470 -0.000 0.000 0.223 408 S C 1.908 176.594 174.600 0.143 0.000 1.034 408 S CA 0.434 58.706 58.200 0.120 0.000 0.963 408 S CB 0.127 63.389 63.200 0.103 0.000 0.827 408 S HN 0.352 nan 8.310 nan 0.000 0.481 409 I N 1.695 122.360 120.570 0.159 0.000 2.335 409 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 409 I C 2.600 178.960 176.117 0.405 0.000 1.129 409 I CA 1.192 62.638 61.300 0.244 0.000 1.402 409 I CB -0.373 37.690 38.000 0.105 0.000 1.069 409 I HN 0.205 nan 8.210 nan 0.000 0.424 410 R N 0.601 121.304 120.500 0.338 0.000 2.057 410 R HA -0.085 4.254 4.340 -0.000 0.000 0.229 410 R C 2.197 178.621 176.300 0.207 0.000 1.136 410 R CA 0.956 57.254 56.100 0.329 0.000 0.952 410 R CB -0.267 30.188 30.300 0.258 0.000 0.848 410 R HN 0.344 nan 8.270 nan 0.000 0.430 411 E N 1.161 121.455 120.200 0.156 0.000 2.160 411 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 411 E C 1.803 178.458 176.600 0.092 0.000 0.991 411 E CA 0.913 57.377 56.400 0.107 0.000 0.810 411 E CB -0.065 29.685 29.700 0.084 0.000 0.742 411 E HN 0.292 nan 8.360 nan 0.000 0.466 412 K N 0.302 120.763 120.400 0.101 0.000 1.991 412 K HA -0.176 4.143 4.320 -0.000 0.000 0.212 412 K C 1.575 178.147 176.600 -0.047 0.000 1.049 412 K CA 1.408 57.704 56.287 0.015 0.000 0.932 412 K CB -0.176 32.316 32.500 -0.014 0.000 0.717 412 K HN 0.103 nan 8.250 nan 0.000 0.441 413 Y N 0.776 121.081 120.300 0.009 0.000 2.471 413 Y HA 0.073 4.623 4.550 0.000 0.000 0.286 413 Y C 1.783 177.668 175.900 -0.025 0.000 1.188 413 Y CA 0.331 58.384 58.100 -0.078 0.000 1.286 413 Y CB 0.355 38.691 38.460 -0.206 0.000 1.072 413 Y HN 0.086 nan 8.280 nan 0.000 0.517 414 K N 0.421 120.885 120.400 0.107 0.000 2.031 414 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 414 K C 0.944 177.591 176.600 0.077 0.000 1.049 414 K CA 0.325 56.656 56.287 0.073 0.000 0.939 414 K CB -0.139 32.397 32.500 0.060 0.000 0.717 414 K HN 0.257 nan 8.250 nan 0.000 0.438 415 N N 0.873 119.620 118.700 0.078 0.000 2.292 415 N HA -0.113 4.627 4.740 -0.000 0.000 0.242 415 N C 0.560 176.097 175.510 0.046 0.000 1.243 415 N CA 0.520 53.602 53.050 0.053 0.000 0.851 415 N CB 0.682 39.195 38.487 0.043 0.000 1.093 415 N HN 0.109 nan 8.380 nan 0.000 0.450 416 S N 2.182 117.874 115.700 -0.013 0.000 2.575 416 S HA -0.019 4.451 4.470 -0.000 0.000 0.215 416 S C 1.513 176.026 174.600 -0.145 0.000 0.966 416 S CA -0.036 58.149 58.200 -0.026 0.000 0.911 416 S CB 0.035 63.237 63.200 0.003 0.000 0.780 416 S HN 0.754 nan 8.310 nan 0.000 0.514 417 K N 0.228 120.490 120.400 -0.230 0.000 2.442 417 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 417 K C 0.331 176.524 176.600 -0.678 0.000 1.044 417 K CA 1.263 57.285 56.287 -0.442 0.000 0.941 417 K CB -0.242 31.947 32.500 -0.517 0.000 0.759 417 K HN 0.540 nan 8.250 nan 0.000 0.472 418 Y N -0.558 119.577 120.300 -0.275 0.000 2.588 418 Y HA 0.186 4.735 4.550 -0.000 0.000 0.247 418 Y C -0.159 175.590 175.900 -0.253 0.000 1.157 418 Y CA -0.373 57.573 58.100 -0.258 0.000 1.215 418 Y CB 0.495 38.935 38.460 -0.033 0.000 1.245 418 Y HN 0.190 nan 8.280 nan 0.000 0.534 419 H N -1.944 117.195 119.070 0.115 0.000 3.415 419 H HA -0.184 4.372 4.556 -0.000 0.000 0.213 419 H C 1.801 177.172 175.328 0.072 0.000 1.091 419 H CA 0.834 56.928 56.048 0.076 0.000 1.182 419 H CB -1.745 28.058 29.762 0.068 0.000 1.160 419 H HN 0.487 nan 8.280 nan 0.000 0.319 420 G N -0.080 108.815 108.800 0.158 0.000 2.179 420 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.257 420 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.257 420 G C 1.333 176.265 174.900 0.053 0.000 1.010 420 G CA 1.632 46.790 45.100 0.097 0.000 0.736 420 G HN 1.001 nan 8.290 nan 0.000 0.513 421 V N -0.936 119.021 119.914 0.072 0.000 2.363 421 V HA -0.285 3.835 4.120 -0.000 0.000 0.254 421 V C 2.944 178.921 176.094 -0.194 0.000 1.074 421 V CA 3.114 65.400 62.300 -0.023 0.000 1.069 421 V CB -1.499 30.318 31.823 -0.009 0.000 0.659 421 V HN 1.409 nan 8.190 nan 0.000 0.455 422 S N 0.854 116.346 115.700 -0.347 0.000 2.469 422 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 422 S C 1.792 176.310 174.600 -0.138 0.000 0.998 422 S CA 1.806 59.707 58.200 -0.497 0.000 0.957 422 S CB -0.756 62.206 63.200 -0.397 0.000 0.764 422 S HN 0.653 nan 8.310 nan 0.000 0.514 423 L N -0.025 121.162 121.223 -0.060 0.000 2.095 423 L HA 0.159 4.498 4.340 -0.000 0.000 0.204 423 L C 0.820 177.691 176.870 0.002 0.000 1.080 423 L CA -0.015 54.820 54.840 -0.008 0.000 0.759 423 L CB -0.764 41.299 42.059 0.006 0.000 0.914 423 L HN 0.245 nan 8.230 nan 0.000 0.439 424 L N 0.842 122.071 121.223 0.011 0.000 2.536 424 L HA -0.143 4.197 4.340 -0.000 0.000 0.294 424 L C 0.326 177.212 176.870 0.027 0.000 1.257 424 L CA 0.896 55.752 54.840 0.028 0.000 0.850 424 L CB -0.530 41.561 42.059 0.052 0.000 1.105 424 L HN 0.189 nan 8.230 nan 0.000 0.517 425 N N 3.757 122.459 118.700 0.003 0.000 2.414 425 N HA 0.254 4.994 4.740 -0.000 0.000 0.256 425 N C -2.278 173.176 175.510 -0.094 0.000 1.029 425 N CA -1.327 51.693 53.050 -0.050 0.000 0.948 425 N CB 0.638 39.103 38.487 -0.036 0.000 1.102 425 N HN 0.453 nan 8.380 nan 0.000 0.496 426 P HA 0.017 nan 4.420 nan 0.000 0.264 426 P C -2.546 174.715 177.300 -0.064 0.000 1.183 426 P CA -0.738 62.093 63.100 -0.448 0.000 0.763 426 P CB -0.159 31.004 31.700 -0.895 0.000 0.807 427 P HA 0.090 nan 4.420 nan 0.000 0.271 427 P C 0.451 177.929 177.300 0.296 0.000 1.216 427 P CA 0.040 63.249 63.100 0.182 0.000 0.776 427 P CB 0.882 32.743 31.700 0.267 0.000 0.881 428 E N -0.032 120.282 120.200 0.190 0.000 2.427 428 E HA -0.000 4.349 4.350 -0.000 0.000 0.196 428 E C 0.574 177.344 176.600 0.282 0.000 1.028 428 E CA 0.593 57.112 56.400 0.197 0.000 0.864 428 E CB 0.088 29.846 29.700 0.096 0.000 0.813 428 E HN 0.399 nan 8.360 nan 0.000 0.514 429 T N -0.497 114.181 114.554 0.207 0.000 2.982 429 T HA 0.261 4.611 4.350 -0.000 0.000 0.321 429 T C 0.247 174.937 174.700 -0.016 0.000 1.229 429 T CA -0.701 61.452 62.100 0.088 0.000 1.044 429 T CB 1.385 70.306 68.868 0.087 0.000 1.184 429 T HN -0.030 nan 8.240 nan 0.000 0.477 430 L N 3.277 124.362 121.223 -0.229 0.000 2.209 430 L HA 0.225 4.565 4.340 -0.000 0.000 0.207 430 L C 1.301 177.921 176.870 -0.416 0.000 1.094 430 L CA 1.158 55.730 54.840 -0.447 0.000 0.790 430 L CB -0.491 41.314 42.059 -0.422 0.000 0.932 430 L HN 0.919 nan 8.230 nan 0.000 0.447 431 N N -0.745 117.867 118.700 -0.147 0.000 2.882 431 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 431 N C -0.783 174.667 175.510 -0.101 0.000 1.079 431 N CA 0.159 53.165 53.050 -0.072 0.000 0.800 431 N CB -0.343 38.145 38.487 0.001 0.000 1.124 431 N HN 0.032 nan 8.380 nan 0.000 0.557 432 L N 0.000 121.140 121.223 -0.138 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 432 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502