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 2c5x_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 0.000 175.967 176.094 -0.212 0.000 1.182 175 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 175 V CB 0.000 31.867 31.823 0.074 0.000 1.184 176 P HA -0.206 nan 4.420 nan 0.000 0.135 176 P C 0.619 177.739 177.300 -0.299 0.000 1.238 176 P CA 1.451 64.181 63.100 -0.617 0.000 0.946 176 P CB -0.079 31.371 31.700 -0.417 0.000 1.696 177 D N -2.623 117.607 120.400 -0.282 0.000 2.305 177 D HA -0.035 4.605 4.640 -0.001 0.000 0.206 177 D C 1.392 177.343 176.300 -0.581 0.000 0.974 177 D CA 0.894 54.630 54.000 -0.440 0.000 0.871 177 D CB -0.002 40.441 40.800 -0.595 0.000 0.947 177 D HN 0.264 nan 8.370 nan 0.000 0.516 178 Y N -1.516 118.819 120.300 0.059 0.000 2.558 178 Y HA 0.110 4.660 4.550 -0.001 0.000 0.273 178 Y C 2.047 178.082 175.900 0.225 0.000 1.100 178 Y CA -0.009 58.166 58.100 0.125 0.000 1.276 178 Y CB -0.146 38.391 38.460 0.129 0.000 1.196 178 Y HN -0.043 nan 8.280 nan 0.000 0.527 179 H N 1.031 120.218 119.070 0.195 0.000 2.297 179 H HA -0.235 4.320 4.556 -0.001 0.000 0.289 179 H C 1.921 177.376 175.328 0.211 0.000 1.105 179 H CA 2.000 58.166 56.048 0.197 0.000 1.219 179 H CB -0.320 29.538 29.762 0.161 0.000 1.351 179 H HN 0.416 nan 8.280 nan 0.000 0.481 180 E N -0.057 120.324 120.200 0.303 0.000 2.012 180 E HA -0.175 4.175 4.350 -0.001 0.000 0.197 180 E C 1.976 178.730 176.600 0.256 0.000 1.007 180 E CA 1.209 57.751 56.400 0.237 0.000 0.816 180 E CB 0.016 29.796 29.700 0.134 0.000 0.762 180 E HN 0.463 nan 8.360 nan 0.000 0.451 181 D N 0.723 121.247 120.400 0.206 0.000 2.204 181 D HA -0.251 4.388 4.640 -0.001 0.000 0.189 181 D C 2.006 178.446 176.300 0.232 0.000 1.006 181 D CA 1.197 55.314 54.000 0.196 0.000 0.855 181 D CB -0.636 40.274 40.800 0.183 0.000 0.946 181 D HN 0.197 nan 8.370 nan 0.000 0.448 182 I N 0.498 121.221 120.570 0.254 0.000 2.053 182 I HA -0.356 3.813 4.170 -0.001 0.000 0.236 182 I C 2.578 178.845 176.117 0.251 0.000 1.038 182 I CA 1.722 63.170 61.300 0.246 0.000 1.304 182 I CB -0.342 37.791 38.000 0.220 0.000 1.023 182 I HN 0.219 nan 8.210 nan 0.000 0.395 183 H N 0.588 119.782 119.070 0.207 0.000 2.325 183 H HA -0.231 4.325 4.556 -0.001 0.000 0.293 183 H C 2.102 177.580 175.328 0.251 0.000 1.106 183 H CA 2.503 58.692 56.048 0.235 0.000 1.247 183 H CB -0.252 29.639 29.762 0.215 0.000 1.359 183 H HN 0.327 nan 8.280 nan 0.000 0.488 184 T N 0.366 115.082 114.554 0.270 0.000 2.821 184 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 184 T C 1.723 176.528 174.700 0.175 0.000 1.046 184 T CA 1.214 63.441 62.100 0.211 0.000 1.139 184 T CB -0.637 68.366 68.868 0.226 0.000 0.871 184 T HN 0.382 nan 8.240 nan 0.000 0.454 185 Y N 1.891 122.227 120.300 0.059 0.000 2.181 185 Y HA -0.050 4.499 4.550 -0.001 0.000 0.288 185 Y C 2.009 177.920 175.900 0.018 0.000 1.146 185 Y CA 0.688 58.812 58.100 0.040 0.000 1.164 185 Y CB -0.693 37.793 38.460 0.042 0.000 0.982 185 Y HN 0.129 nan 8.280 nan 0.000 0.515 186 L N -0.397 120.819 121.223 -0.011 0.000 2.089 186 L HA -0.311 4.028 4.340 -0.001 0.000 0.213 186 L C 2.604 179.467 176.870 -0.011 0.000 1.079 186 L CA 1.505 56.263 54.840 -0.136 0.000 0.758 186 L CB -0.469 41.471 42.059 -0.198 0.000 0.891 186 L HN 0.139 nan 8.230 nan 0.000 0.433 187 R N -0.291 120.232 120.500 0.038 0.000 2.193 187 R HA -0.111 4.229 4.340 -0.001 0.000 0.213 187 R C 1.968 178.289 176.300 0.035 0.000 1.055 187 R CA 0.992 57.144 56.100 0.086 0.000 0.995 187 R CB 0.009 30.311 30.300 0.004 0.000 0.893 187 R HN 0.576 nan 8.270 nan 0.000 0.459 188 E N -0.394 119.787 120.200 -0.032 0.000 2.110 188 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 188 E C 1.567 178.112 176.600 -0.092 0.000 0.950 188 E CA 0.017 56.403 56.400 -0.025 0.000 0.840 188 E CB 0.077 29.789 29.700 0.019 0.000 0.809 188 E HN -0.137 nan 8.360 nan 0.000 0.465 189 M N 2.045 121.489 119.600 -0.261 0.000 2.471 189 M HA -0.287 4.192 4.480 -0.001 0.000 0.260 189 M C 2.298 178.524 176.300 -0.123 0.000 1.065 189 M CA 2.537 57.665 55.300 -0.287 0.000 1.075 189 M CB -1.584 30.723 32.600 -0.488 0.000 1.258 189 M HN 0.380 nan 8.290 nan 0.000 0.457 190 E N -0.636 119.518 120.200 -0.076 0.000 2.273 190 E HA -0.138 4.211 4.350 -0.001 0.000 0.198 190 E C 1.734 178.351 176.600 0.029 0.000 1.002 190 E CA 1.614 58.020 56.400 0.010 0.000 0.828 190 E CB -0.531 29.264 29.700 0.159 0.000 0.747 190 E HN 0.333 nan 8.360 nan 0.000 0.491 191 V N 0.502 120.426 119.914 0.017 0.000 2.407 191 V HA -0.161 3.959 4.120 -0.001 0.000 0.245 191 V C 2.116 178.215 176.094 0.008 0.000 1.041 191 V CA 2.003 64.316 62.300 0.021 0.000 1.040 191 V CB -0.310 31.529 31.823 0.026 0.000 0.671 191 V HN 0.191 nan 8.190 nan 0.000 0.455 192 K N -0.453 119.942 120.400 -0.009 0.000 2.002 192 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 192 K C 1.666 178.264 176.600 -0.003 0.000 1.048 192 K CA 1.637 57.920 56.287 -0.006 0.000 0.930 192 K CB -0.455 32.035 32.500 -0.016 0.000 0.714 192 K HN 0.369 nan 8.250 nan 0.000 0.438 193 C N 2.094 121.385 119.300 -0.014 0.000 2.313 193 C HA 0.146 4.606 4.460 -0.001 0.000 0.369 193 C C 0.529 175.525 174.990 0.010 0.000 1.303 193 C CA -0.741 58.274 59.018 -0.005 0.000 1.666 193 C CB -1.687 26.038 27.740 -0.026 0.000 1.793 193 C HN 0.202 nan 8.230 nan 0.000 0.590 194 K N 1.911 122.321 120.400 0.018 0.000 2.110 194 K HA 0.416 4.735 4.320 -0.001 0.000 0.263 194 K C -2.318 174.306 176.600 0.041 0.000 0.975 194 K CA -0.923 55.382 56.287 0.030 0.000 0.895 194 K CB 1.278 33.796 32.500 0.029 0.000 1.060 194 K HN 0.042 nan 8.250 nan 0.000 0.448 195 P HA 0.225 nan 4.420 nan 0.000 0.279 195 P C -1.178 176.181 177.300 0.098 0.000 1.282 195 P CA -0.536 62.621 63.100 0.095 0.000 0.788 195 P CB 0.381 32.175 31.700 0.157 0.000 1.139 196 K N 0.602 121.097 120.400 0.158 0.000 2.267 196 K HA 0.136 4.456 4.320 -0.001 0.000 0.282 196 K C 1.313 177.977 176.600 0.106 0.000 1.078 196 K CA -0.453 55.909 56.287 0.125 0.000 0.903 196 K CB -0.176 32.408 32.500 0.141 0.000 1.111 196 K HN 0.298 nan 8.250 nan 0.000 0.475 197 V N 1.688 121.608 119.914 0.009 0.000 2.257 197 V HA -0.257 3.862 4.120 -0.001 0.000 0.257 197 V C 1.179 177.209 176.094 -0.107 0.000 1.077 197 V CA 2.352 64.611 62.300 -0.068 0.000 1.063 197 V CB -1.017 30.755 31.823 -0.084 0.000 0.664 197 V HN 0.669 nan 8.190 nan 0.000 0.450 198 G N -0.981 107.796 108.800 -0.039 0.000 3.814 198 G HA2 0.336 4.296 3.960 -0.001 0.000 0.293 198 G HA3 0.336 4.296 3.960 -0.001 0.000 0.293 198 G C 0.585 175.485 174.900 0.001 0.000 1.243 198 G CA 0.422 45.492 45.100 -0.051 0.000 1.053 198 G HN 0.906 nan 8.290 nan 0.000 0.562 199 Y N -1.700 118.586 120.300 -0.022 0.000 2.522 199 Y HA 0.304 4.854 4.550 -0.001 0.000 0.277 199 Y C 2.040 177.930 175.900 -0.016 0.000 1.104 199 Y CA -0.060 58.027 58.100 -0.022 0.000 1.260 199 Y CB -0.333 38.113 38.460 -0.023 0.000 1.151 199 Y HN 0.127 nan 8.280 nan 0.000 0.539 200 M N 2.138 121.620 119.600 -0.196 0.000 2.195 200 M HA -0.163 4.317 4.480 -0.001 0.000 0.260 200 M C 2.127 178.487 176.300 0.100 0.000 1.066 200 M CA 1.814 57.145 55.300 0.052 0.000 1.089 200 M CB -0.619 31.863 32.600 -0.196 0.000 1.377 200 M HN 0.400 nan 8.290 nan 0.000 0.411 201 K N -0.239 120.178 120.400 0.028 0.000 2.211 201 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 201 K C 1.397 178.028 176.600 0.052 0.000 1.047 201 K CA 1.481 57.783 56.287 0.025 0.000 0.935 201 K CB 0.011 32.509 32.500 -0.004 0.000 0.728 201 K HN 0.474 nan 8.250 nan 0.000 0.452 202 K N -0.035 120.420 120.400 0.091 0.000 2.352 202 K HA 0.059 4.378 4.320 -0.001 0.000 0.194 202 K C 0.005 176.636 176.600 0.052 0.000 1.038 202 K CA -0.072 56.250 56.287 0.058 0.000 1.023 202 K CB 0.378 32.906 32.500 0.048 0.000 0.840 202 K HN 0.066 nan 8.250 nan 0.000 0.519 203 Q N 2.503 122.359 119.800 0.093 0.000 2.244 203 Q HA 0.003 4.343 4.340 -0.001 0.000 0.276 203 Q C -1.697 174.330 176.000 0.045 0.000 1.122 203 Q CA -0.640 55.200 55.803 0.062 0.000 0.920 203 Q CB 0.550 29.352 28.738 0.106 0.000 1.186 203 Q HN 0.133 nan 8.270 nan 0.000 0.393 204 P HA -0.068 nan 4.420 nan 0.000 0.233 204 P C 0.296 177.609 177.300 0.021 0.000 1.167 204 P CA 0.913 64.024 63.100 0.019 0.000 0.770 204 P CB 0.603 32.308 31.700 0.009 0.000 0.837 205 D N -0.700 119.716 120.400 0.027 0.000 2.510 205 D HA 0.136 4.775 4.640 -0.001 0.000 0.234 205 D C 0.653 176.975 176.300 0.037 0.000 1.178 205 D CA -0.197 53.819 54.000 0.027 0.000 0.816 205 D CB 0.422 41.236 40.800 0.023 0.000 1.143 205 D HN 0.165 nan 8.370 nan 0.000 0.526 206 I N -2.609 117.991 120.570 0.050 0.000 3.108 206 I HA 0.732 4.901 4.170 -0.001 0.000 0.312 206 I C -0.628 175.532 176.117 0.072 0.000 1.095 206 I CA -0.728 60.611 61.300 0.064 0.000 1.000 206 I CB 2.376 40.425 38.000 0.082 0.000 1.229 206 I HN -0.182 nan 8.210 nan 0.000 0.454 207 T N 0.496 115.092 114.554 0.070 0.000 2.900 207 T HA 0.363 4.712 4.350 -0.001 0.000 0.303 207 T C 0.376 175.112 174.700 0.060 0.000 1.142 207 T CA -0.481 61.651 62.100 0.055 0.000 1.007 207 T CB 1.508 70.399 68.868 0.039 0.000 1.156 207 T HN 0.897 nan 8.240 nan 0.000 0.490 208 N N 1.391 120.113 118.700 0.037 0.000 2.106 208 N HA -0.274 4.465 4.740 -0.001 0.000 0.200 208 N C 2.097 177.640 175.510 0.055 0.000 1.014 208 N CA 2.090 55.159 53.050 0.033 0.000 0.891 208 N CB -0.265 38.228 38.487 0.009 0.000 1.069 208 N HN 0.666 nan 8.380 nan 0.000 0.490 209 S N 0.792 116.524 115.700 0.053 0.000 2.380 209 S HA -0.269 4.201 4.470 -0.001 0.000 0.229 209 S C 1.932 176.568 174.600 0.060 0.000 1.050 209 S CA 1.607 59.844 58.200 0.061 0.000 1.100 209 S CB -0.312 62.918 63.200 0.050 0.000 0.984 209 S HN 0.257 nan 8.310 nan 0.000 0.434 210 M N 0.557 120.191 119.600 0.057 0.000 2.106 210 M HA -0.160 4.319 4.480 -0.001 0.000 0.259 210 M C 2.554 178.898 176.300 0.074 0.000 1.068 210 M CA 2.049 57.385 55.300 0.059 0.000 1.100 210 M CB -0.386 32.250 32.600 0.060 0.000 1.351 210 M HN 0.433 nan 8.290 nan 0.000 0.404 211 R N 0.288 120.839 120.500 0.086 0.000 2.081 211 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 211 R C 2.113 178.460 176.300 0.079 0.000 1.131 211 R CA 1.558 57.717 56.100 0.099 0.000 0.960 211 R CB -0.244 30.124 30.300 0.114 0.000 0.856 211 R HN 0.366 nan 8.270 nan 0.000 0.436 212 A N 1.769 124.627 122.820 0.063 0.000 1.858 212 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 212 A C 2.123 179.729 177.584 0.036 0.000 1.190 212 A CA 1.411 53.467 52.037 0.033 0.000 0.617 212 A CB -0.562 18.459 19.000 0.036 0.000 0.827 212 A HN 0.314 nan 8.150 nan 0.000 0.443 213 I N -0.578 120.024 120.570 0.053 0.000 2.121 213 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 213 I C 2.499 178.696 176.117 0.133 0.000 1.047 213 I CA 1.982 63.324 61.300 0.071 0.000 1.308 213 I CB -1.174 36.856 38.000 0.051 0.000 1.015 213 I HN 0.405 nan 8.210 nan 0.000 0.410 214 L N 0.667 121.978 121.223 0.146 0.000 2.056 214 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 214 L C 2.430 179.465 176.870 0.275 0.000 1.078 214 L CA 1.652 56.643 54.840 0.252 0.000 0.749 214 L CB -0.703 41.478 42.059 0.204 0.000 0.901 214 L HN 0.032 nan 8.230 nan 0.000 0.433 215 V N -0.588 119.406 119.914 0.133 0.000 2.323 215 V HA -0.233 3.887 4.120 -0.001 0.000 0.244 215 V C 2.354 178.463 176.094 0.025 0.000 1.041 215 V CA 1.691 64.019 62.300 0.047 0.000 1.025 215 V CB -0.973 30.841 31.823 -0.015 0.000 0.656 215 V HN 0.419 nan 8.190 nan 0.000 0.451 216 D N -0.616 119.808 120.400 0.040 0.000 2.116 216 D HA -0.278 4.361 4.640 -0.001 0.000 0.193 216 D C 1.832 178.184 176.300 0.087 0.000 0.998 216 D CA 1.836 55.852 54.000 0.026 0.000 0.836 216 D CB -0.292 40.521 40.800 0.022 0.000 0.951 216 D HN 0.539 nan 8.370 nan 0.000 0.449 217 W N 0.883 122.176 121.300 -0.011 0.000 2.318 217 W HA -0.173 4.486 4.660 -0.001 0.000 0.313 217 W C 1.959 178.488 176.519 0.016 0.000 1.221 217 W CA 1.463 58.811 57.345 0.006 0.000 1.266 217 W CB -0.781 28.689 29.460 0.016 0.000 1.150 217 W HN 0.084 nan 8.180 nan 0.000 0.496 218 L N -0.432 120.641 121.223 -0.250 0.000 2.017 218 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 218 L C 2.536 179.235 176.870 -0.285 0.000 1.073 218 L CA 1.531 56.100 54.840 -0.451 0.000 0.745 218 L CB -1.525 40.381 42.059 -0.254 0.000 0.894 218 L HN -0.164 nan 8.230 nan 0.000 0.432 219 V N -0.038 119.785 119.914 -0.151 0.000 2.233 219 V HA -0.439 3.680 4.120 -0.001 0.000 0.252 219 V C 2.545 178.584 176.094 -0.091 0.000 1.063 219 V CA 2.351 64.596 62.300 -0.093 0.000 1.032 219 V CB -0.428 31.369 31.823 -0.043 0.000 0.645 219 V HN 0.514 nan 8.190 nan 0.000 0.446 220 E N -0.598 119.548 120.200 -0.090 0.000 2.035 220 E HA -0.258 4.092 4.350 -0.001 0.000 0.204 220 E C 2.176 178.703 176.600 -0.122 0.000 1.025 220 E CA 2.240 58.596 56.400 -0.073 0.000 0.835 220 E CB -0.263 29.432 29.700 -0.008 0.000 0.764 220 E HN 0.384 nan 8.360 nan 0.000 0.457 221 V N 0.387 120.138 119.914 -0.272 0.000 2.453 221 V HA -0.277 3.843 4.120 -0.001 0.000 0.252 221 V C 2.185 178.236 176.094 -0.072 0.000 1.068 221 V CA 1.999 64.166 62.300 -0.222 0.000 1.070 221 V CB -0.863 30.667 31.823 -0.489 0.000 0.664 221 V HN 0.532 nan 8.190 nan 0.000 0.461 222 G N -1.002 107.736 108.800 -0.102 0.000 2.402 222 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 222 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 222 G C 1.458 176.356 174.900 -0.004 0.000 1.162 222 G CA 0.457 45.539 45.100 -0.029 0.000 0.777 222 G HN 0.452 nan 8.290 nan 0.000 0.539 223 E N 0.489 120.672 120.200 -0.029 0.000 2.118 223 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 223 E C 2.247 178.815 176.600 -0.053 0.000 0.992 223 E CA 1.095 57.478 56.400 -0.028 0.000 0.804 223 E CB -0.132 29.552 29.700 -0.028 0.000 0.741 223 E HN 0.622 nan 8.360 nan 0.000 0.458 224 E N -0.720 119.433 120.200 -0.078 0.000 2.076 224 E HA -0.108 4.242 4.350 -0.001 0.000 0.190 224 E C 0.951 177.360 176.600 -0.319 0.000 0.979 224 E CA 0.511 56.786 56.400 -0.208 0.000 0.807 224 E CB -0.006 29.524 29.700 -0.283 0.000 0.761 224 E HN 0.249 nan 8.360 nan 0.000 0.454 225 Y N 0.983 121.230 120.300 -0.089 0.000 2.470 225 Y HA 0.171 4.720 4.550 -0.002 0.000 0.302 225 Y C -0.304 175.562 175.900 -0.057 0.000 1.194 225 Y CA 0.066 58.117 58.100 -0.081 0.000 1.271 225 Y CB -0.211 38.170 38.460 -0.131 0.000 1.092 225 Y HN -0.170 nan 8.280 nan 0.000 0.513 226 K N 0.885 121.299 120.400 0.022 0.000 3.777 226 K HA -0.210 4.110 4.320 -0.001 0.000 0.276 226 K C -0.662 175.954 176.600 0.027 0.000 0.877 226 K CA 0.184 56.476 56.287 0.007 0.000 0.724 226 K CB -1.468 31.021 32.500 -0.017 0.000 1.589 226 K HN 0.390 nan 8.250 nan 0.000 0.444 227 L N 1.333 122.582 121.223 0.044 0.000 2.399 227 L HA 0.201 4.540 4.340 -0.001 0.000 0.265 227 L C 1.297 178.189 176.870 0.037 0.000 1.089 227 L CA -0.738 54.128 54.840 0.044 0.000 0.802 227 L CB 0.909 43.002 42.059 0.057 0.000 1.180 227 L HN 0.307 nan 8.230 nan 0.000 0.454 228 Q N 0.977 120.799 119.800 0.038 0.000 2.407 228 Q HA 0.118 4.457 4.340 -0.001 0.000 0.214 228 Q C 0.384 176.425 176.000 0.068 0.000 1.043 228 Q CA -0.409 55.422 55.803 0.047 0.000 0.983 228 Q CB 0.435 29.195 28.738 0.037 0.000 1.211 228 Q HN 0.449 nan 8.270 nan 0.000 0.564 229 N N 0.875 119.632 118.700 0.094 0.000 2.331 229 N HA -0.147 4.592 4.740 -0.001 0.000 0.180 229 N C 1.403 177.022 175.510 0.181 0.000 1.019 229 N CA 0.878 54.015 53.050 0.145 0.000 0.881 229 N CB 0.007 38.608 38.487 0.189 0.000 0.972 229 N HN 0.583 nan 8.380 nan 0.000 0.435 230 E N 0.601 120.856 120.200 0.092 0.000 2.110 230 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 230 E C 1.391 178.029 176.600 0.064 0.000 0.988 230 E CA 1.424 57.861 56.400 0.061 0.000 0.804 230 E CB -0.401 29.300 29.700 0.001 0.000 0.745 230 E HN 0.208 nan 8.360 nan 0.000 0.458 231 T N 1.484 116.070 114.554 0.055 0.000 2.684 231 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 231 T C 1.737 176.427 174.700 -0.015 0.000 1.036 231 T CA 1.421 63.543 62.100 0.037 0.000 1.148 231 T CB -0.541 68.361 68.868 0.057 0.000 0.863 231 T HN 0.265 nan 8.240 nan 0.000 0.436 232 L N 1.071 122.287 121.223 -0.012 0.000 1.997 232 L HA -0.213 4.127 4.340 -0.001 0.000 0.216 232 L C 2.183 178.935 176.870 -0.197 0.000 1.074 232 L CA 2.104 56.886 54.840 -0.095 0.000 0.763 232 L CB -1.103 40.899 42.059 -0.094 0.000 0.890 232 L HN 0.280 nan 8.230 nan 0.000 0.434 233 H N -0.517 118.473 119.070 -0.133 0.000 2.319 233 H HA -0.192 4.364 4.556 -0.001 0.000 0.297 233 H C 2.220 177.381 175.328 -0.278 0.000 1.097 233 H CA 2.442 58.386 56.048 -0.173 0.000 1.285 233 H CB -0.443 29.224 29.762 -0.158 0.000 1.368 233 H HN 0.336 nan 8.280 nan 0.000 0.495 234 L N -0.373 120.703 121.223 -0.245 0.000 1.955 234 L HA -0.279 4.060 4.340 -0.001 0.000 0.213 234 L C 2.785 179.125 176.870 -0.884 0.000 1.072 234 L CA 1.199 55.666 54.840 -0.623 0.000 0.755 234 L CB -0.762 41.016 42.059 -0.470 0.000 0.888 234 L HN 0.397 nan 8.230 nan 0.000 0.432 235 A N -0.390 122.162 122.820 -0.447 0.000 1.903 235 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 235 A C 2.279 179.761 177.584 -0.171 0.000 1.191 235 A CA 2.389 54.298 52.037 -0.213 0.000 0.638 235 A CB -1.094 17.863 19.000 -0.071 0.000 0.823 235 A HN 0.273 nan 8.150 nan 0.000 0.451 236 V N 1.258 121.058 119.914 -0.190 0.000 2.343 236 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 236 V C 2.545 178.589 176.094 -0.083 0.000 1.051 236 V CA 2.163 64.397 62.300 -0.110 0.000 1.036 236 V CB -1.077 30.660 31.823 -0.143 0.000 0.654 236 V HN 0.803 nan 8.190 nan 0.000 0.451 237 N N -0.098 118.484 118.700 -0.196 0.000 2.037 237 N HA -0.271 4.468 4.740 -0.001 0.000 0.196 237 N C 1.966 177.484 175.510 0.014 0.000 1.034 237 N CA 2.353 55.318 53.050 -0.143 0.000 0.861 237 N CB -0.303 38.003 38.487 -0.301 0.000 1.039 237 N HN 0.471 nan 8.380 nan 0.000 0.427 238 Y N 1.674 121.945 120.300 -0.049 0.000 2.081 238 Y HA -0.127 4.422 4.550 -0.001 0.000 0.280 238 Y C 2.672 178.572 175.900 -0.000 0.000 1.163 238 Y CA 0.623 58.690 58.100 -0.056 0.000 1.135 238 Y CB -0.930 37.462 38.460 -0.114 0.000 0.970 238 Y HN 0.110 nan 8.280 nan 0.000 0.498 239 I N -0.183 120.492 120.570 0.174 0.000 2.163 239 I HA -0.313 3.857 4.170 -0.001 0.000 0.243 239 I C 1.953 178.167 176.117 0.161 0.000 1.085 239 I CA 1.789 63.176 61.300 0.144 0.000 1.347 239 I CB -0.580 37.479 38.000 0.099 0.000 1.044 239 I HN 0.207 nan 8.210 nan 0.000 0.408 240 D N 0.658 121.142 120.400 0.140 0.000 2.117 240 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 240 D C 2.313 178.658 176.300 0.074 0.000 0.987 240 D CA 1.260 55.361 54.000 0.167 0.000 0.829 240 D CB -0.208 40.709 40.800 0.194 0.000 0.961 240 D HN 0.238 nan 8.370 nan 0.000 0.460 241 R N -0.574 119.987 120.500 0.101 0.000 2.081 241 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 241 R C 2.258 178.569 176.300 0.018 0.000 1.131 241 R CA 0.805 56.943 56.100 0.062 0.000 0.960 241 R CB -0.377 29.983 30.300 0.100 0.000 0.856 241 R HN 0.166 nan 8.270 nan 0.000 0.436 242 F N 0.812 120.716 119.950 -0.077 0.000 2.084 242 F HA -0.136 4.391 4.527 -0.000 0.000 0.296 242 F C 1.706 177.402 175.800 -0.173 0.000 1.111 242 F CA 1.300 59.234 58.000 -0.110 0.000 1.224 242 F CB -0.176 38.771 39.000 -0.088 0.000 0.991 242 F HN -0.086 nan 8.300 nan 0.000 0.471 243 L N -0.322 120.836 121.223 -0.108 0.000 2.283 243 L HA -0.298 4.041 4.340 -0.001 0.000 0.217 243 L C 2.335 178.815 176.870 -0.651 0.000 1.104 243 L CA 1.335 55.919 54.840 -0.426 0.000 0.772 243 L CB -0.770 41.007 42.059 -0.470 0.000 0.899 243 L HN 0.139 nan 8.230 nan 0.000 0.439 244 S N -1.598 113.809 115.700 -0.487 0.000 2.562 244 S HA -0.017 4.452 4.470 -0.001 0.000 0.221 244 S C 1.573 176.009 174.600 -0.274 0.000 0.975 244 S CA 0.863 58.820 58.200 -0.406 0.000 0.918 244 S CB 0.064 63.177 63.200 -0.144 0.000 0.772 244 S HN 0.641 nan 8.310 nan 0.000 0.531 245 S N -0.833 114.669 115.700 -0.331 0.000 2.817 245 S HA 0.418 4.887 4.470 -0.001 0.000 0.262 245 S C -0.039 174.356 174.600 -0.342 0.000 1.051 245 S CA -0.548 57.489 58.200 -0.272 0.000 1.185 245 S CB 0.272 63.352 63.200 -0.201 0.000 1.152 245 S HN 0.127 nan 8.310 nan 0.000 0.653 246 M N 3.523 122.821 119.600 -0.503 0.000 2.125 246 M HA 0.475 4.954 4.480 -0.001 0.000 0.321 246 M C -0.324 175.785 176.300 -0.319 0.000 0.983 246 M CA -0.399 54.613 55.300 -0.480 0.000 0.934 246 M CB 1.343 33.422 32.600 -0.869 0.000 1.542 246 M HN 0.343 nan 8.290 nan 0.000 0.424 247 S N 2.246 117.833 115.700 -0.188 0.000 2.572 247 S HA 0.656 5.125 4.470 -0.001 0.000 0.279 247 S C 0.020 174.573 174.600 -0.078 0.000 1.341 247 S CA -0.698 57.436 58.200 -0.109 0.000 1.043 247 S CB 1.272 64.433 63.200 -0.065 0.000 0.887 247 S HN 0.567 nan 8.310 nan 0.000 0.516 248 V N 2.994 122.889 119.914 -0.032 0.000 2.789 248 V HA 0.256 4.375 4.120 -0.001 0.000 0.300 248 V C -0.991 175.121 176.094 0.030 0.000 1.184 248 V CA -0.825 61.485 62.300 0.016 0.000 0.930 248 V CB 1.880 33.734 31.823 0.053 0.000 1.041 248 V HN 0.823 nan 8.190 nan 0.000 0.430 249 L N 5.413 126.658 121.223 0.037 0.000 2.436 249 L HA 0.448 4.788 4.340 -0.001 0.000 0.265 249 L C 2.029 178.928 176.870 0.049 0.000 1.168 249 L CA 0.208 55.071 54.840 0.038 0.000 0.815 249 L CB 0.723 42.804 42.059 0.036 0.000 1.109 249 L HN 0.708 nan 8.230 nan 0.000 0.462 250 R N 1.955 122.480 120.500 0.042 0.000 2.228 250 R HA -0.230 4.109 4.340 -0.001 0.000 0.259 250 R C 1.554 177.887 176.300 0.056 0.000 1.183 250 R CA 1.459 57.586 56.100 0.044 0.000 1.002 250 R CB -1.147 29.170 30.300 0.030 0.000 0.879 250 R HN 0.836 nan 8.270 nan 0.000 0.467 251 G N 1.578 110.414 108.800 0.060 0.000 2.394 251 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.214 251 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.214 251 G C 1.352 176.341 174.900 0.148 0.000 1.176 251 G CA 0.204 45.353 45.100 0.083 0.000 0.786 251 G HN 0.122 nan 8.290 nan 0.000 0.533 252 K N 0.095 120.562 120.400 0.112 0.000 2.288 252 K HA 0.131 4.450 4.320 -0.001 0.000 0.201 252 K C 2.256 178.886 176.600 0.050 0.000 1.048 252 K CA 0.225 56.568 56.287 0.093 0.000 0.956 252 K CB -0.599 31.936 32.500 0.057 0.000 0.746 252 K HN 0.391 nan 8.250 nan 0.000 0.461 253 L N 1.299 122.570 121.223 0.080 0.000 2.017 253 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 253 L C 2.391 179.301 176.870 0.067 0.000 1.073 253 L CA 1.887 56.771 54.840 0.074 0.000 0.745 253 L CB -0.627 41.484 42.059 0.087 0.000 0.894 253 L HN 0.254 nan 8.230 nan 0.000 0.432 254 Q N -0.776 119.080 119.800 0.092 0.000 2.197 254 Q HA -0.278 4.062 4.340 -0.001 0.000 0.207 254 Q C 2.163 178.192 176.000 0.049 0.000 0.984 254 Q CA 2.313 58.182 55.803 0.110 0.000 0.869 254 Q CB -0.419 28.346 28.738 0.045 0.000 0.906 254 Q HN 0.579 nan 8.270 nan 0.000 0.426 255 L N -0.349 120.732 121.223 -0.237 0.000 2.017 255 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 255 L C 2.177 178.890 176.870 -0.262 0.000 1.073 255 L CA 1.484 55.952 54.840 -0.620 0.000 0.745 255 L CB -0.770 40.720 42.059 -0.948 0.000 0.894 255 L HN 0.169 nan 8.230 nan 0.000 0.432 256 V N 0.276 120.088 119.914 -0.170 0.000 2.252 256 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 256 V C 2.607 178.632 176.094 -0.114 0.000 1.056 256 V CA 1.900 64.096 62.300 -0.175 0.000 1.022 256 V CB -1.667 30.116 31.823 -0.067 0.000 0.641 256 V HN 0.673 nan 8.190 nan 0.000 0.445 257 G N -0.177 108.642 108.800 0.031 0.000 2.764 257 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.219 257 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.219 257 G C 1.606 176.552 174.900 0.077 0.000 1.259 257 G CA 2.199 47.374 45.100 0.124 0.000 0.793 257 G HN 0.464 nan 8.290 nan 0.000 0.633 258 T N 1.968 116.623 114.554 0.169 0.000 2.565 258 T HA -0.207 4.142 4.350 -0.001 0.000 0.265 258 T C 2.741 177.373 174.700 -0.114 0.000 1.082 258 T CA 2.921 65.094 62.100 0.121 0.000 1.173 258 T CB -0.949 68.026 68.868 0.177 0.000 0.864 258 T HN 0.624 nan 8.240 nan 0.000 0.425 259 A N 1.744 124.464 122.820 -0.166 0.000 1.909 259 A HA -0.129 4.190 4.320 -0.001 0.000 0.221 259 A C 2.674 180.105 177.584 -0.255 0.000 1.223 259 A CA 2.845 54.729 52.037 -0.256 0.000 0.658 259 A CB -1.415 17.407 19.000 -0.298 0.000 0.831 259 A HN 0.638 nan 8.150 nan 0.000 0.462 260 A N -1.866 120.847 122.820 -0.180 0.000 1.855 260 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 260 A C 2.151 179.709 177.584 -0.043 0.000 1.191 260 A CA 2.344 54.341 52.037 -0.067 0.000 0.613 260 A CB -0.567 18.460 19.000 0.045 0.000 0.829 260 A HN 0.524 nan 8.150 nan 0.000 0.442 261 M N -0.714 118.845 119.600 -0.070 0.000 2.143 261 M HA -0.181 4.298 4.480 -0.001 0.000 0.258 261 M C 1.840 177.976 176.300 -0.273 0.000 1.071 261 M CA 1.660 56.921 55.300 -0.064 0.000 1.088 261 M CB -0.767 31.859 32.600 0.044 0.000 1.360 261 M HN 0.443 nan 8.290 nan 0.000 0.404 262 L N -0.641 120.228 121.223 -0.590 0.000 2.007 262 L HA -0.069 4.270 4.340 -0.001 0.000 0.205 262 L C 2.035 178.682 176.870 -0.373 0.000 1.073 262 L CA 1.649 55.942 54.840 -0.912 0.000 0.744 262 L CB -1.004 40.505 42.059 -0.916 0.000 0.898 262 L HN 0.387 nan 8.230 nan 0.000 0.435 263 L N 0.002 121.067 121.223 -0.264 0.000 1.976 263 L HA -0.354 3.985 4.340 -0.001 0.000 0.223 263 L C 2.716 179.609 176.870 0.038 0.000 1.081 263 L CA 1.867 56.622 54.840 -0.141 0.000 0.784 263 L CB -1.513 40.384 42.059 -0.270 0.000 0.896 263 L HN 0.466 nan 8.230 nan 0.000 0.438 264 A N 0.416 123.332 122.820 0.161 0.000 1.852 264 A HA -0.309 4.010 4.320 -0.001 0.000 0.217 264 A C 2.471 180.163 177.584 0.180 0.000 1.215 264 A CA 3.056 55.259 52.037 0.277 0.000 0.641 264 A CB -1.200 17.890 19.000 0.148 0.000 0.838 264 A HN 0.557 nan 8.150 nan 0.000 0.450 265 S N 0.318 116.079 115.700 0.102 0.000 2.393 265 S HA -0.359 4.111 4.470 -0.001 0.000 0.235 265 S C 1.844 176.509 174.600 0.109 0.000 1.061 265 S CA 2.040 60.308 58.200 0.114 0.000 1.129 265 S CB -0.607 62.689 63.200 0.160 0.000 1.011 265 S HN 0.616 nan 8.310 nan 0.000 0.436 266 K N 0.407 120.851 120.400 0.073 0.000 2.034 266 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 266 K C 1.890 178.550 176.600 0.100 0.000 1.051 266 K CA 1.959 58.288 56.287 0.070 0.000 0.931 266 K CB -0.477 32.041 32.500 0.029 0.000 0.715 266 K HN 0.360 nan 8.250 nan 0.000 0.446 267 F N 1.470 121.439 119.950 0.031 0.000 2.095 267 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 267 F C 2.360 178.184 175.800 0.041 0.000 1.104 267 F CA 1.984 60.013 58.000 0.048 0.000 1.232 267 F CB 0.035 39.088 39.000 0.089 0.000 0.987 267 F HN 0.045 nan 8.300 nan 0.000 0.475 268 E N 0.042 120.384 120.200 0.235 0.000 2.166 268 E HA 0.025 4.375 4.350 -0.001 0.000 0.192 268 E C 0.215 176.844 176.600 0.049 0.000 0.967 268 E CA 0.417 56.927 56.400 0.183 0.000 0.840 268 E CB -0.018 29.808 29.700 0.209 0.000 0.795 268 E HN 0.375 nan 8.360 nan 0.000 0.470 269 E N 0.148 120.370 120.200 0.037 0.000 2.222 269 E HA 0.154 4.504 4.350 -0.001 0.000 0.267 269 E C 1.066 177.641 176.600 -0.041 0.000 0.963 269 E CA -0.633 55.764 56.400 -0.005 0.000 0.837 269 E CB 1.421 31.126 29.700 0.008 0.000 1.183 269 E HN 0.042 nan 8.360 nan 0.000 0.403 270 I N 0.156 120.650 120.570 -0.126 0.000 2.277 270 I HA -0.120 4.050 4.170 -0.001 0.000 0.243 270 I C 0.917 176.978 176.117 -0.094 0.000 1.094 270 I CA 1.479 62.700 61.300 -0.131 0.000 1.393 270 I CB -0.602 37.263 38.000 -0.225 0.000 1.078 270 I HN 0.468 nan 8.210 nan 0.000 0.417 271 Y N 0.335 120.649 120.300 0.025 0.000 2.524 271 Y HA 0.744 5.294 4.550 -0.001 0.000 0.347 271 Y C -2.743 173.190 175.900 0.056 0.000 1.005 271 Y CA -3.235 54.885 58.100 0.033 0.000 1.025 271 Y CB -0.308 38.168 38.460 0.027 0.000 1.275 271 Y HN -0.173 nan 8.280 nan 0.000 0.460 272 P HA 0.313 nan 4.420 nan 0.000 0.277 272 P C -2.646 174.770 177.300 0.195 0.000 1.276 272 P CA -1.325 61.877 63.100 0.171 0.000 0.788 272 P CB 0.091 31.900 31.700 0.182 0.000 1.114 273 P HA 0.167 nan 4.420 nan 0.000 0.269 273 P C -0.335 177.088 177.300 0.205 0.000 1.209 273 P CA 0.231 63.374 63.100 0.070 0.000 0.776 273 P CB 0.245 31.694 31.700 -0.418 0.000 0.876 274 E N 0.289 120.566 120.200 0.129 0.000 2.390 274 E HA 0.014 4.364 4.350 -0.001 0.000 0.261 274 E C 1.239 177.969 176.600 0.217 0.000 1.076 274 E CA -0.415 56.075 56.400 0.150 0.000 0.905 274 E CB 0.359 30.116 29.700 0.096 0.000 0.984 274 E HN 0.105 nan 8.360 nan 0.000 0.427 275 V N 2.198 122.230 119.914 0.196 0.000 2.313 275 V HA -0.380 3.740 4.120 -0.001 0.000 0.253 275 V C 2.075 178.310 176.094 0.236 0.000 1.070 275 V CA 2.354 64.790 62.300 0.227 0.000 1.057 275 V CB -1.089 30.802 31.823 0.113 0.000 0.653 275 V HN 0.868 nan 8.190 nan 0.000 0.450 276 A N -0.332 122.578 122.820 0.150 0.000 1.917 276 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 276 A C 2.223 179.904 177.584 0.161 0.000 1.182 276 A CA 1.969 54.084 52.037 0.130 0.000 0.633 276 A CB -0.468 18.580 19.000 0.081 0.000 0.819 276 A HN 0.561 nan 8.150 nan 0.000 0.448 277 E N -0.585 119.678 120.200 0.105 0.000 2.031 277 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 277 E C 1.727 178.296 176.600 -0.051 0.000 0.994 277 E CA 1.023 57.454 56.400 0.052 0.000 0.800 277 E CB -0.671 28.869 29.700 -0.267 0.000 0.752 277 E HN 0.645 nan 8.360 nan 0.000 0.447 278 F N 0.644 120.574 119.950 -0.034 0.000 2.115 278 F HA -0.206 4.321 4.527 -0.001 0.000 0.300 278 F C 2.552 178.421 175.800 0.114 0.000 1.092 278 F CA 1.037 59.028 58.000 -0.015 0.000 1.245 278 F CB -0.640 38.340 39.000 -0.034 0.000 0.995 278 F HN -0.087 nan 8.300 nan 0.000 0.481 279 V N -1.238 118.847 119.914 0.285 0.000 2.591 279 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 279 V C 1.977 178.230 176.094 0.264 0.000 1.053 279 V CA 1.490 63.951 62.300 0.268 0.000 1.068 279 V CB -0.492 31.462 31.823 0.218 0.000 0.689 279 V HN 0.493 nan 8.190 nan 0.000 0.462 280 Y N 1.788 122.165 120.300 0.128 0.000 2.314 280 Y HA -0.091 4.460 4.550 0.001 0.000 0.293 280 Y C 1.930 177.918 175.900 0.148 0.000 1.129 280 Y CA 1.738 59.907 58.100 0.114 0.000 1.201 280 Y CB -0.387 38.132 38.460 0.099 0.000 0.999 280 Y HN 0.428 nan 8.280 nan 0.000 0.541 281 I N -0.574 119.956 120.570 -0.066 0.000 3.334 281 I HA 0.049 4.219 4.170 -0.001 0.000 0.282 281 I C 1.084 177.291 176.117 0.151 0.000 1.313 281 I CA 1.413 62.667 61.300 -0.076 0.000 1.396 281 I CB -0.852 37.218 38.000 0.116 0.000 1.054 281 I HN 0.229 nan 8.210 nan 0.000 0.495 282 T N -2.784 111.853 114.554 0.138 0.000 3.214 282 T HA 0.162 4.512 4.350 -0.001 0.000 0.264 282 T C 0.536 175.211 174.700 -0.041 0.000 1.012 282 T CA -0.108 62.035 62.100 0.072 0.000 0.901 282 T CB -0.512 68.452 68.868 0.160 0.000 1.070 282 T HN 0.489 nan 8.240 nan 0.000 0.561 283 D N 2.761 123.129 120.400 -0.053 0.000 2.828 283 D HA -0.160 4.480 4.640 -0.001 0.000 0.241 283 D C -0.819 175.477 176.300 -0.007 0.000 1.142 283 D CA 0.441 54.415 54.000 -0.043 0.000 0.755 283 D CB -1.477 39.277 40.800 -0.076 0.000 1.014 283 D HN 0.564 nan 8.370 nan 0.000 0.420 284 D N 0.568 121.007 120.400 0.065 0.000 3.137 284 D HA -0.219 4.420 4.640 -0.001 0.000 0.196 284 D C 1.270 177.552 176.300 -0.031 0.000 1.270 284 D CA 1.396 55.433 54.000 0.061 0.000 0.716 284 D CB -0.309 40.535 40.800 0.074 0.000 0.891 284 D HN 0.555 nan 8.370 nan 0.000 0.396 285 T N -0.358 114.133 114.554 -0.105 0.000 2.990 285 T HA 0.032 4.382 4.350 -0.001 0.000 0.249 285 T C 0.265 174.710 174.700 -0.426 0.000 1.039 285 T CA 0.239 62.144 62.100 -0.325 0.000 1.036 285 T CB 0.376 68.928 68.868 -0.526 0.000 0.994 285 T HN 0.201 nan 8.240 nan 0.000 0.489 286 Y N 2.012 122.328 120.300 0.026 0.000 2.485 286 Y HA 0.553 5.103 4.550 -0.001 0.000 0.345 286 Y C 0.615 176.540 175.900 0.041 0.000 0.998 286 Y CA -1.268 56.850 58.100 0.029 0.000 1.059 286 Y CB 1.685 40.164 38.460 0.032 0.000 1.234 286 Y HN 0.054 nan 8.280 nan 0.000 0.461 287 T N -1.187 113.482 114.554 0.191 0.000 2.910 287 T HA 0.159 4.509 4.350 -0.001 0.000 0.293 287 T C 1.212 175.982 174.700 0.117 0.000 1.015 287 T CA -0.754 61.418 62.100 0.121 0.000 1.094 287 T CB 1.277 70.194 68.868 0.082 0.000 0.968 287 T HN 0.866 nan 8.240 nan 0.000 0.521 288 K N 1.389 121.849 120.400 0.101 0.000 2.107 288 K HA -0.307 4.013 4.320 -0.001 0.000 0.211 288 K C 2.024 178.656 176.600 0.053 0.000 1.049 288 K CA 2.139 58.477 56.287 0.084 0.000 0.927 288 K CB -0.294 32.252 32.500 0.077 0.000 0.714 288 K HN 0.652 nan 8.250 nan 0.000 0.452 289 K N 1.056 121.482 120.400 0.043 0.000 2.044 289 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 289 K C 2.113 178.722 176.600 0.015 0.000 1.049 289 K CA 2.080 58.380 56.287 0.022 0.000 0.927 289 K CB -0.188 32.323 32.500 0.018 0.000 0.713 289 K HN 0.329 nan 8.250 nan 0.000 0.443 290 Q N -0.663 119.158 119.800 0.035 0.000 2.224 290 Q HA -0.058 4.281 4.340 -0.001 0.000 0.203 290 Q C 1.970 177.952 176.000 -0.030 0.000 0.970 290 Q CA 1.115 56.925 55.803 0.013 0.000 0.865 290 Q CB 0.139 28.908 28.738 0.052 0.000 0.922 290 Q HN 0.111 nan 8.270 nan 0.000 0.445 291 V N 0.293 120.199 119.914 -0.013 0.000 2.358 291 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 291 V C 1.938 177.992 176.094 -0.067 0.000 1.047 291 V CA 1.082 63.352 62.300 -0.050 0.000 1.035 291 V CB -0.297 31.531 31.823 0.010 0.000 0.658 291 V HN 0.317 nan 8.190 nan 0.000 0.452 292 L N -0.165 121.036 121.223 -0.036 0.000 2.013 292 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 292 L C 2.565 179.411 176.870 -0.039 0.000 1.073 292 L CA 1.877 56.695 54.840 -0.037 0.000 0.753 292 L CB -1.280 40.766 42.059 -0.021 0.000 0.890 292 L HN 0.232 nan 8.230 nan 0.000 0.432 293 R N -1.546 118.928 120.500 -0.043 0.000 2.148 293 R HA -0.061 4.279 4.340 -0.001 0.000 0.227 293 R C 2.052 178.340 176.300 -0.021 0.000 1.103 293 R CA 0.756 56.827 56.100 -0.048 0.000 0.983 293 R CB -0.446 29.829 30.300 -0.043 0.000 0.874 293 R HN 0.341 nan 8.270 nan 0.000 0.451 294 M N 0.195 119.757 119.600 -0.063 0.000 2.134 294 M HA -0.096 4.384 4.480 -0.001 0.000 0.262 294 M C 2.059 178.263 176.300 -0.160 0.000 1.076 294 M CA 1.285 56.515 55.300 -0.117 0.000 1.143 294 M CB -0.662 31.825 32.600 -0.188 0.000 1.346 294 M HN 0.168 nan 8.290 nan 0.000 0.421 295 E N -0.628 119.476 120.200 -0.159 0.000 2.147 295 E HA -0.334 4.016 4.350 -0.001 0.000 0.199 295 E C 1.734 178.218 176.600 -0.194 0.000 1.005 295 E CA 2.177 58.454 56.400 -0.205 0.000 0.810 295 E CB -0.431 29.168 29.700 -0.169 0.000 0.736 295 E HN 0.707 nan 8.360 nan 0.000 0.460 296 H N -0.631 118.325 119.070 -0.190 0.000 2.436 296 H HA -0.057 4.499 4.556 -0.001 0.000 0.294 296 H C 2.025 177.251 175.328 -0.170 0.000 1.048 296 H CA 1.126 57.074 56.048 -0.168 0.000 1.353 296 H CB 0.056 29.765 29.762 -0.088 0.000 1.414 296 H HN 0.245 nan 8.280 nan 0.000 0.536 297 L N 0.407 121.622 121.223 -0.014 0.000 2.056 297 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 297 L C 2.217 179.028 176.870 -0.098 0.000 1.078 297 L CA 1.136 55.968 54.840 -0.014 0.000 0.749 297 L CB -0.967 41.131 42.059 0.064 0.000 0.901 297 L HN 0.306 nan 8.230 nan 0.000 0.433 298 V N -0.068 119.687 119.914 -0.265 0.000 2.214 298 V HA -0.375 3.745 4.120 -0.001 0.000 0.247 298 V C 2.669 178.546 176.094 -0.362 0.000 1.051 298 V CA 2.205 64.276 62.300 -0.381 0.000 1.003 298 V CB -0.703 30.779 31.823 -0.569 0.000 0.635 298 V HN 0.424 nan 8.190 nan 0.000 0.447 299 L N -0.175 120.726 121.223 -0.537 0.000 2.040 299 L HA -0.382 3.958 4.340 -0.001 0.000 0.228 299 L C 2.672 179.145 176.870 -0.661 0.000 1.092 299 L CA 2.639 56.981 54.840 -0.830 0.000 0.805 299 L CB -0.786 40.578 42.059 -1.158 0.000 0.905 299 L HN 0.401 nan 8.230 nan 0.000 0.443 300 K N -0.277 119.820 120.400 -0.506 0.000 2.063 300 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 300 K C 1.929 178.458 176.600 -0.118 0.000 1.048 300 K CA 1.829 57.957 56.287 -0.265 0.000 0.928 300 K CB -0.024 32.342 32.500 -0.223 0.000 0.713 300 K HN 0.155 nan 8.250 nan 0.000 0.442 301 V N 1.347 121.223 119.914 -0.063 0.000 2.407 301 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 301 V C 1.739 177.826 176.094 -0.011 0.000 1.041 301 V CA 1.195 63.501 62.300 0.011 0.000 1.040 301 V CB -0.150 31.762 31.823 0.149 0.000 0.671 301 V HN 0.278 nan 8.190 nan 0.000 0.455 302 L N 1.143 122.335 121.223 -0.053 0.000 2.682 302 L HA 0.141 4.481 4.340 -0.001 0.000 0.240 302 L C 1.085 177.926 176.870 -0.049 0.000 1.178 302 L CA 0.511 55.316 54.840 -0.059 0.000 0.970 302 L CB -1.584 40.407 42.059 -0.112 0.000 1.179 302 L HN 0.502 nan 8.230 nan 0.000 0.435 303 T N -2.400 112.138 114.554 -0.026 0.000 3.078 303 T HA -0.334 4.015 4.350 -0.001 0.000 0.442 303 T C 0.418 175.262 174.700 0.241 0.000 0.774 303 T CA 0.537 62.701 62.100 0.106 0.000 2.261 303 T CB -2.461 66.465 68.868 0.096 0.000 1.629 303 T HN 0.454 nan 8.240 nan 0.000 0.552 304 F N -1.625 118.270 119.950 -0.091 0.000 3.113 304 F HA -0.206 4.320 4.527 -0.001 0.000 0.277 304 F C 0.931 176.693 175.800 -0.063 0.000 0.885 304 F CA 0.971 58.920 58.000 -0.085 0.000 0.950 304 F CB -1.458 37.511 39.000 -0.052 0.000 1.095 304 F HN 0.468 nan 8.300 nan 0.000 0.549 305 D N 1.498 121.940 120.400 0.070 0.000 2.545 305 D HA 0.202 4.841 4.640 -0.001 0.000 0.227 305 D C 1.193 177.487 176.300 -0.010 0.000 1.150 305 D CA 0.259 54.286 54.000 0.044 0.000 1.046 305 D CB 0.057 40.877 40.800 0.032 0.000 1.098 305 D HN 0.365 nan 8.370 nan 0.000 0.502 306 L N 0.475 121.681 121.223 -0.028 0.000 2.513 306 L HA 0.167 4.507 4.340 -0.001 0.000 0.222 306 L C 1.478 178.171 176.870 -0.294 0.000 1.096 306 L CA 0.058 54.819 54.840 -0.131 0.000 0.857 306 L CB 0.241 42.209 42.059 -0.152 0.000 1.026 306 L HN 0.168 nan 8.230 nan 0.000 0.469 307 A N 1.330 124.010 122.820 -0.233 0.000 3.004 307 A HA 0.472 4.791 4.320 -0.001 0.000 0.252 307 A C 0.757 178.221 177.584 -0.199 0.000 1.802 307 A CA -0.029 51.830 52.037 -0.296 0.000 1.424 307 A CB -0.894 18.131 19.000 0.042 0.000 1.005 307 A HN 0.221 nan 8.150 nan 0.000 0.631 308 A N 1.529 124.214 122.820 -0.225 0.000 2.354 308 A HA 0.608 4.928 4.320 -0.001 0.000 0.269 308 A C -2.510 174.947 177.584 -0.212 0.000 1.109 308 A CA -1.523 50.412 52.037 -0.170 0.000 0.800 308 A CB -0.037 18.878 19.000 -0.140 0.000 1.045 308 A HN 0.400 nan 8.150 nan 0.000 0.489 309 P HA 0.182 nan 4.420 nan 0.000 0.267 309 P C 0.020 177.170 177.300 -0.250 0.000 1.209 309 P CA 0.480 63.400 63.100 -0.300 0.000 0.763 309 P CB 0.767 32.307 31.700 -0.267 0.000 0.816 310 T N -1.163 113.208 114.554 -0.305 0.000 2.942 310 T HA 0.293 4.643 4.350 -0.001 0.000 0.289 310 T C 1.158 175.715 174.700 -0.239 0.000 1.044 310 T CA -0.779 61.198 62.100 -0.205 0.000 1.023 310 T CB 0.668 69.423 68.868 -0.188 0.000 1.123 310 T HN -0.039 nan 8.240 nan 0.000 0.512 311 V N 1.478 121.319 119.914 -0.122 0.000 2.287 311 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 311 V C 2.813 178.715 176.094 -0.320 0.000 1.053 311 V CA 2.382 64.617 62.300 -0.108 0.000 1.027 311 V CB -1.482 30.306 31.823 -0.058 0.000 0.646 311 V HN 0.970 nan 8.190 nan 0.000 0.447 312 N N 0.230 118.566 118.700 -0.607 0.000 2.021 312 N HA -0.268 4.471 4.740 -0.001 0.000 0.198 312 N C 1.955 177.201 175.510 -0.440 0.000 1.041 312 N CA 2.289 54.990 53.050 -0.582 0.000 0.862 312 N CB -0.364 37.686 38.487 -0.727 0.000 1.048 312 N HN 0.568 nan 8.380 nan 0.000 0.427 313 Q N -1.348 118.197 119.800 -0.424 0.000 2.062 313 Q HA -0.195 4.144 4.340 -0.001 0.000 0.209 313 Q C 1.902 177.620 176.000 -0.470 0.000 0.996 313 Q CA 2.003 57.544 55.803 -0.437 0.000 0.859 313 Q CB -0.267 28.154 28.738 -0.528 0.000 0.920 313 Q HN 0.381 nan 8.270 nan 0.000 0.415 314 F N 0.308 120.035 119.950 -0.372 0.000 2.046 314 F HA -0.257 4.270 4.527 -0.001 0.000 0.297 314 F C 2.140 177.469 175.800 -0.784 0.000 1.123 314 F CA 1.121 58.783 58.000 -0.563 0.000 1.199 314 F CB -0.902 37.758 39.000 -0.567 0.000 0.972 314 F HN 0.087 nan 8.300 nan 0.000 0.474 315 L N -0.654 120.274 121.223 -0.492 0.000 1.963 315 L HA -0.356 3.984 4.340 -0.001 0.000 0.220 315 L C 2.423 178.837 176.870 -0.760 0.000 1.076 315 L CA 2.254 56.728 54.840 -0.610 0.000 0.772 315 L CB -1.427 40.209 42.059 -0.705 0.000 0.892 315 L HN 0.174 nan 8.230 nan 0.000 0.435 316 T N -0.722 113.362 114.554 -0.783 0.000 2.656 316 T HA -0.317 4.033 4.350 -0.001 0.000 0.262 316 T C 1.812 176.412 174.700 -0.167 0.000 1.070 316 T CA 2.012 63.843 62.100 -0.448 0.000 1.160 316 T CB -0.257 68.433 68.868 -0.297 0.000 0.855 316 T HN 0.384 nan 8.240 nan 0.000 0.456 317 Q N -0.393 119.336 119.800 -0.118 0.000 2.046 317 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 317 Q C 2.185 178.223 176.000 0.063 0.000 0.975 317 Q CA 1.290 57.093 55.803 -0.000 0.000 0.836 317 Q CB -0.739 28.085 28.738 0.144 0.000 0.896 317 Q HN 0.582 nan 8.270 nan 0.000 0.428 318 Y N 0.427 120.631 120.300 -0.160 0.000 2.139 318 Y HA -0.223 4.327 4.550 -0.001 0.000 0.282 318 Y C 2.205 177.941 175.900 -0.273 0.000 1.179 318 Y CA 0.428 58.339 58.100 -0.317 0.000 1.161 318 Y CB -0.795 37.525 38.460 -0.233 0.000 0.970 318 Y HN 0.050 nan 8.280 nan 0.000 0.511 319 F N -0.497 119.396 119.950 -0.096 0.000 2.250 319 F HA -0.195 4.332 4.527 -0.001 0.000 0.301 319 F C 2.212 178.034 175.800 0.037 0.000 1.077 319 F CA 0.521 58.511 58.000 -0.017 0.000 1.348 319 F CB -1.370 37.679 39.000 0.081 0.000 1.040 319 F HN 0.053 nan 8.300 nan 0.000 0.509 320 L N -0.883 120.478 121.223 0.230 0.000 2.189 320 L HA -0.242 4.098 4.340 -0.001 0.000 0.214 320 L C 0.884 177.993 176.870 0.398 0.000 1.097 320 L CA 1.388 56.410 54.840 0.303 0.000 0.764 320 L CB -0.802 41.462 42.059 0.342 0.000 0.900 320 L HN 0.256 nan 8.230 nan 0.000 0.436 321 H N -0.442 118.652 119.070 0.041 0.000 2.540 321 H HA 0.281 4.837 4.556 -0.001 0.000 0.264 321 H C 0.005 175.369 175.328 0.060 0.000 1.427 321 H CA -0.398 55.650 56.048 0.000 0.000 1.103 321 H CB 0.242 29.936 29.762 -0.113 0.000 1.572 321 H HN 0.320 nan 8.280 nan 0.000 0.511 322 Q N 1.895 121.822 119.800 0.212 0.000 2.312 322 Q HA 0.197 4.537 4.340 -0.001 0.000 0.263 322 Q C -0.837 175.228 176.000 0.108 0.000 0.995 322 Q CA -1.006 54.912 55.803 0.191 0.000 0.853 322 Q CB 2.065 30.901 28.738 0.163 0.000 1.300 322 Q HN 0.508 nan 8.270 nan 0.000 0.448 323 Q N 1.947 121.796 119.800 0.081 0.000 2.414 323 Q HA 0.420 4.759 4.340 -0.001 0.000 0.256 323 Q C -2.394 173.624 176.000 0.031 0.000 0.974 323 Q CA -1.450 54.379 55.803 0.044 0.000 0.723 323 Q CB 0.813 29.567 28.738 0.028 0.000 1.281 323 Q HN 0.377 nan 8.270 nan 0.000 0.470 324 P HA 0.584 nan 4.420 nan 0.000 0.293 324 P C -0.501 176.822 177.300 0.038 0.000 1.304 324 P CA -0.804 62.314 63.100 0.030 0.000 0.767 324 P CB 0.390 32.102 31.700 0.020 0.000 1.247 325 A N 0.469 123.315 122.820 0.043 0.000 2.455 325 A HA 0.381 4.700 4.320 -0.001 0.000 0.244 325 A C 0.339 177.928 177.584 0.008 0.000 1.099 325 A CA 0.367 52.423 52.037 0.031 0.000 0.786 325 A CB -0.649 18.378 19.000 0.044 0.000 1.051 325 A HN 0.839 nan 8.150 nan 0.000 0.508 326 N N -1.819 116.875 118.700 -0.010 0.000 5.121 326 N HA -0.002 4.738 4.740 -0.001 0.000 0.158 326 N C -0.269 175.230 175.510 -0.019 0.000 1.033 326 N CA 0.000 53.039 53.050 -0.020 0.000 1.122 326 N CB 0.098 38.572 38.487 -0.023 0.000 1.541 326 N HN 0.865 nan 8.380 nan 0.000 0.993 327 C N 2.746 122.047 119.300 0.001 0.000 2.512 327 C HA 0.292 4.751 4.460 -0.001 0.000 0.276 327 C C 2.119 177.229 174.990 0.199 0.000 1.368 327 C CA -0.023 59.056 59.018 0.102 0.000 1.755 327 C CB -0.484 27.366 27.740 0.184 0.000 2.008 327 C HN 0.702 nan 8.230 nan 0.000 0.511 328 K N 1.953 122.411 120.400 0.096 0.000 2.032 328 K HA -0.181 4.138 4.320 -0.001 0.000 0.218 328 K C 2.104 178.783 176.600 0.132 0.000 1.054 328 K CA 2.204 58.588 56.287 0.162 0.000 0.941 328 K CB -0.840 31.689 32.500 0.049 0.000 0.720 328 K HN 0.551 nan 8.250 nan 0.000 0.449 329 V N 1.660 121.599 119.914 0.042 0.000 2.278 329 V HA -0.279 3.840 4.120 -0.001 0.000 0.251 329 V C 2.268 178.387 176.094 0.043 0.000 1.062 329 V CA 1.971 64.274 62.300 0.005 0.000 1.038 329 V CB -0.589 31.186 31.823 -0.079 0.000 0.646 329 V HN 0.380 nan 8.190 nan 0.000 0.447 330 E N 0.261 120.459 120.200 -0.004 0.000 2.031 330 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 330 E C 2.485 179.308 176.600 0.371 0.000 0.994 330 E CA 1.585 57.979 56.400 -0.010 0.000 0.800 330 E CB -0.271 29.468 29.700 0.065 0.000 0.752 330 E HN 0.555 nan 8.360 nan 0.000 0.447 331 S N 1.189 117.096 115.700 0.344 0.000 2.365 331 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 331 S C 1.950 176.703 174.600 0.256 0.000 1.039 331 S CA 1.038 59.477 58.200 0.399 0.000 1.033 331 S CB -0.314 63.122 63.200 0.393 0.000 0.887 331 S HN 0.139 nan 8.310 nan 0.000 0.447 332 L N 1.619 122.957 121.223 0.191 0.000 2.046 332 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 332 L C 2.355 179.297 176.870 0.120 0.000 1.077 332 L CA 1.899 56.806 54.840 0.111 0.000 0.747 332 L CB -1.100 41.021 42.059 0.104 0.000 0.896 332 L HN 0.246 nan 8.230 nan 0.000 0.432 333 A N -0.692 122.259 122.820 0.218 0.000 1.845 333 A HA -0.234 4.085 4.320 -0.001 0.000 0.215 333 A C 2.220 179.905 177.584 0.168 0.000 1.195 333 A CA 2.178 54.377 52.037 0.269 0.000 0.616 333 A CB -0.593 18.742 19.000 0.558 0.000 0.832 333 A HN 0.465 nan 8.150 nan 0.000 0.443 334 M N -1.515 118.221 119.600 0.226 0.000 2.103 334 M HA -0.206 4.274 4.480 -0.001 0.000 0.255 334 M C 2.150 178.366 176.300 -0.140 0.000 1.074 334 M CA 1.754 57.114 55.300 0.099 0.000 1.090 334 M CB -1.514 31.244 32.600 0.263 0.000 1.325 334 M HN 0.548 nan 8.290 nan 0.000 0.403 335 F N 1.314 120.876 119.950 -0.647 0.000 2.065 335 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 335 F C 2.121 177.591 175.800 -0.550 0.000 1.112 335 F CA 1.547 58.867 58.000 -1.133 0.000 1.212 335 F CB -0.840 37.572 39.000 -0.980 0.000 0.975 335 F HN 0.008 nan 8.300 nan 0.000 0.476 336 L N -0.076 120.909 121.223 -0.398 0.000 1.933 336 L HA -0.150 4.190 4.340 -0.001 0.000 0.220 336 L C 2.496 179.129 176.870 -0.395 0.000 1.078 336 L CA 1.536 56.096 54.840 -0.466 0.000 0.773 336 L CB -1.768 40.160 42.059 -0.219 0.000 0.890 336 L HN 0.452 nan 8.230 nan 0.000 0.434 337 G N -0.330 108.343 108.800 -0.211 0.000 2.699 337 G HA2 -0.484 3.476 3.960 -0.001 0.000 0.408 337 G HA3 -0.484 3.476 3.960 -0.001 0.000 0.408 337 G C 0.907 175.708 174.900 -0.165 0.000 1.112 337 G CA 1.332 46.359 45.100 -0.122 0.000 0.885 337 G HN 0.508 nan 8.290 nan 0.000 0.690 338 E N -0.377 119.765 120.200 -0.098 0.000 2.196 338 E HA -0.251 4.099 4.350 -0.001 0.000 0.222 338 E C 2.646 179.059 176.600 -0.313 0.000 1.072 338 E CA 1.699 58.002 56.400 -0.161 0.000 0.902 338 E CB -0.357 29.296 29.700 -0.078 0.000 0.780 338 E HN 0.448 nan 8.360 nan 0.000 0.467 339 L N 0.257 121.191 121.223 -0.481 0.000 2.198 339 L HA -0.328 4.011 4.340 -0.001 0.000 0.218 339 L C 2.440 179.045 176.870 -0.441 0.000 1.084 339 L CA 1.823 56.357 54.840 -0.509 0.000 0.779 339 L CB -0.458 41.198 42.059 -0.671 0.000 0.890 339 L HN 0.317 nan 8.230 nan 0.000 0.439 340 S N -1.874 113.512 115.700 -0.522 0.000 2.497 340 S HA 0.039 4.508 4.470 -0.001 0.000 0.218 340 S C 1.787 176.120 174.600 -0.445 0.000 1.023 340 S CA -0.271 57.424 58.200 -0.841 0.000 0.913 340 S CB -0.099 62.451 63.200 -1.083 0.000 0.800 340 S HN 0.336 nan 8.310 nan 0.000 0.505 341 L N 1.254 122.300 121.223 -0.295 0.000 2.195 341 L HA -0.241 4.098 4.340 -0.001 0.000 0.225 341 L C 2.337 179.127 176.870 -0.133 0.000 1.096 341 L CA 1.986 56.700 54.840 -0.209 0.000 0.814 341 L CB -0.815 41.084 42.059 -0.266 0.000 0.901 341 L HN 0.439 nan 8.230 nan 0.000 0.446 342 I N -1.207 119.277 120.570 -0.143 0.000 2.617 342 I HA -0.095 4.074 4.170 -0.001 0.000 0.256 342 I C -0.039 176.096 176.117 0.031 0.000 1.167 342 I CA 0.790 62.046 61.300 -0.073 0.000 1.469 342 I CB -0.182 37.730 38.000 -0.145 0.000 1.098 342 I HN 0.203 nan 8.210 nan 0.000 0.436 343 D N 1.269 121.740 120.400 0.119 0.000 2.454 343 D HA 0.374 5.014 4.640 -0.001 0.000 0.247 343 D C 0.817 177.242 176.300 0.208 0.000 1.129 343 D CA -0.080 54.041 54.000 0.202 0.000 0.877 343 D CB 1.914 42.908 40.800 0.323 0.000 1.082 343 D HN -0.029 nan 8.370 nan 0.000 0.537 344 A N 2.775 125.649 122.820 0.089 0.000 1.842 344 A HA -0.288 4.031 4.320 -0.001 0.000 0.217 344 A C 1.100 178.674 177.584 -0.016 0.000 1.206 344 A CA 2.155 54.200 52.037 0.014 0.000 0.630 344 A CB -0.388 18.549 19.000 -0.106 0.000 0.839 344 A HN 0.605 nan 8.150 nan 0.000 0.447 345 D N -1.668 118.706 120.400 -0.043 0.000 4.595 345 D HA -0.246 4.394 4.640 -0.001 0.000 0.264 345 D C -0.691 175.562 176.300 -0.078 0.000 0.517 345 D CA 2.784 56.767 54.000 -0.029 0.000 1.451 345 D CB -1.913 38.911 40.800 0.040 0.000 0.886 345 D HN 0.517 nan 8.370 nan 0.000 0.361 346 P HA 0.110 nan 4.420 nan 0.000 0.215 346 P C 1.369 178.585 177.300 -0.140 0.000 1.134 346 P CA 1.008 63.981 63.100 -0.212 0.000 0.894 346 P CB -0.168 31.275 31.700 -0.428 0.000 0.805 347 Y N -0.187 120.174 120.300 0.101 0.000 2.497 347 Y HA -0.048 4.502 4.550 -0.001 0.000 0.292 347 Y C 2.317 178.266 175.900 0.082 0.000 1.137 347 Y CA 0.294 58.505 58.100 0.185 0.000 1.285 347 Y CB -1.061 37.462 38.460 0.105 0.000 0.991 347 Y HN -0.171 nan 8.280 nan 0.000 0.556 348 L N 0.655 121.935 121.223 0.095 0.000 2.079 348 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 348 L C 1.982 178.791 176.870 -0.102 0.000 1.081 348 L CA 1.605 56.442 54.840 -0.004 0.000 0.752 348 L CB -0.855 41.151 42.059 -0.088 0.000 0.896 348 L HN 0.138 nan 8.230 nan 0.000 0.433 349 K N -1.599 118.639 120.400 -0.269 0.000 2.520 349 K HA -0.145 4.174 4.320 -0.001 0.000 0.197 349 K C -0.611 175.571 176.600 -0.698 0.000 1.043 349 K CA 0.588 56.545 56.287 -0.550 0.000 0.944 349 K CB -0.062 31.886 32.500 -0.920 0.000 0.770 349 K HN 0.169 nan 8.250 nan 0.000 0.480 350 Y N 0.084 120.383 120.300 -0.001 0.000 2.373 350 Y HA 0.253 4.802 4.550 -0.001 0.000 0.336 350 Y C 0.136 176.045 175.900 0.015 0.000 0.979 350 Y CA -1.132 56.966 58.100 -0.003 0.000 1.080 350 Y CB 1.002 39.473 38.460 0.018 0.000 1.190 350 Y HN -0.204 nan 8.280 nan 0.000 0.446 351 L N 5.530 126.836 121.223 0.139 0.000 2.514 351 L HA -0.019 4.321 4.340 -0.001 0.000 0.280 351 L C -1.276 175.665 176.870 0.119 0.000 1.223 351 L CA -0.963 53.942 54.840 0.108 0.000 0.864 351 L CB 0.683 42.793 42.059 0.084 0.000 1.118 351 L HN 0.470 nan 8.230 nan 0.000 0.494 352 P HA -0.190 nan 4.420 nan 0.000 0.217 352 P C 1.512 178.915 177.300 0.172 0.000 1.148 352 P CA 1.456 64.665 63.100 0.183 0.000 0.828 352 P CB 0.170 32.010 31.700 0.234 0.000 0.783 353 S N -1.918 113.802 115.700 0.033 0.000 2.414 353 S HA -0.056 4.413 4.470 -0.001 0.000 0.227 353 S C 1.860 176.403 174.600 -0.096 0.000 1.022 353 S CA 0.835 58.797 58.200 -0.397 0.000 0.958 353 S CB -1.526 61.055 63.200 -1.031 0.000 0.797 353 S HN -0.065 nan 8.310 nan 0.000 0.493 354 V N 3.328 123.164 119.914 -0.130 0.000 2.222 354 V HA -0.161 3.959 4.120 -0.001 0.000 0.240 354 V C 2.494 178.489 176.094 -0.165 0.000 1.040 354 V CA 2.014 64.145 62.300 -0.280 0.000 0.988 354 V CB -1.038 30.619 31.823 -0.277 0.000 0.633 354 V HN 0.495 nan 8.190 nan 0.000 0.452 355 I N 0.638 121.157 120.570 -0.084 0.000 2.237 355 I HA -0.428 3.742 4.170 -0.001 0.000 0.245 355 I C 2.606 178.709 176.117 -0.024 0.000 1.013 355 I CA 2.097 63.368 61.300 -0.048 0.000 1.298 355 I CB -1.239 36.775 38.000 0.024 0.000 0.995 355 I HN 0.438 nan 8.210 nan 0.000 0.422 356 A N 1.306 124.126 122.820 -0.000 0.000 1.849 356 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 356 A C 2.446 180.165 177.584 0.224 0.000 1.225 356 A CA 2.791 54.850 52.037 0.036 0.000 0.653 356 A CB -1.706 17.203 19.000 -0.150 0.000 0.844 356 A HN 0.493 nan 8.150 nan 0.000 0.453 357 G N -0.760 108.243 108.800 0.338 0.000 2.900 357 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.250 357 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.250 357 G C 1.893 176.702 174.900 -0.150 0.000 1.141 357 G CA 3.304 48.304 45.100 -0.167 0.000 0.756 357 G HN 1.571 nan 8.290 nan 0.000 0.767 358 A N 0.729 123.405 122.820 -0.241 0.000 1.900 358 A HA -0.128 4.191 4.320 -0.001 0.000 0.225 358 A C 2.961 180.580 177.584 0.059 0.000 1.414 358 A CA 3.923 55.881 52.037 -0.131 0.000 0.702 358 A CB -1.428 17.485 19.000 -0.145 0.000 0.845 358 A HN 1.707 nan 8.150 nan 0.000 0.478 359 A N -1.696 121.178 122.820 0.089 0.000 1.869 359 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 359 A C 2.107 179.866 177.584 0.292 0.000 1.203 359 A CA 2.236 54.364 52.037 0.152 0.000 0.638 359 A CB -0.924 18.147 19.000 0.119 0.000 0.831 359 A HN 0.966 nan 8.150 nan 0.000 0.450 360 F N 0.259 120.382 119.950 0.289 0.000 2.069 360 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 360 F C 2.273 178.291 175.800 0.364 0.000 1.113 360 F CA 2.344 60.597 58.000 0.421 0.000 1.214 360 F CB -1.045 38.359 39.000 0.674 0.000 0.978 360 F HN 0.559 nan 8.300 nan 0.000 0.474 361 H N -0.708 118.488 119.070 0.210 0.000 2.423 361 H HA -0.099 4.457 4.556 -0.001 0.000 0.297 361 H C 2.048 177.396 175.328 0.033 0.000 1.075 361 H CA 1.575 57.649 56.048 0.044 0.000 1.342 361 H CB -0.311 29.507 29.762 0.093 0.000 1.395 361 H HN 0.293 nan 8.280 nan 0.000 0.530 362 L N 0.417 121.797 121.223 0.261 0.000 2.191 362 L HA 0.002 4.341 4.340 -0.001 0.000 0.212 362 L C 2.179 179.129 176.870 0.132 0.000 1.103 362 L CA 1.820 56.811 54.840 0.251 0.000 0.769 362 L CB -1.084 41.122 42.059 0.246 0.000 0.908 362 L HN 0.462 nan 8.230 nan 0.000 0.438 363 A N -1.546 121.304 122.820 0.051 0.000 1.943 363 A HA 0.025 4.345 4.320 -0.001 0.000 0.213 363 A C 2.023 179.578 177.584 -0.048 0.000 1.181 363 A CA 0.832 52.898 52.037 0.048 0.000 0.653 363 A CB -0.656 18.390 19.000 0.076 0.000 0.833 363 A HN 0.349 nan 8.150 nan 0.000 0.451 364 L N -0.905 120.188 121.223 -0.216 0.000 1.933 364 L HA -0.204 4.135 4.340 -0.001 0.000 0.220 364 L C 2.183 178.983 176.870 -0.117 0.000 1.078 364 L CA 2.484 57.155 54.840 -0.283 0.000 0.773 364 L CB -1.360 40.393 42.059 -0.510 0.000 0.890 364 L HN 0.523 nan 8.230 nan 0.000 0.434 365 Y N 0.644 120.719 120.300 -0.374 0.000 2.003 365 Y HA -0.418 4.131 4.550 -0.001 0.000 0.261 365 Y C 2.672 178.496 175.900 -0.125 0.000 1.211 365 Y CA 2.596 60.534 58.100 -0.269 0.000 1.098 365 Y CB -1.345 36.930 38.460 -0.309 0.000 0.925 365 Y HN 0.375 nan 8.280 nan 0.000 0.498 366 T N -0.466 114.099 114.554 0.018 0.000 2.759 366 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 366 T C 2.091 176.755 174.700 -0.060 0.000 1.042 366 T CA 1.803 63.862 62.100 -0.069 0.000 1.140 366 T CB -0.640 68.290 68.868 0.104 0.000 0.864 366 T HN 0.248 nan 8.240 nan 0.000 0.455 367 V N 1.305 121.203 119.914 -0.027 0.000 2.725 367 V HA 0.017 4.136 4.120 -0.001 0.000 0.247 367 V C 2.468 178.541 176.094 -0.035 0.000 1.058 367 V CA 1.690 63.977 62.300 -0.021 0.000 1.080 367 V CB -0.297 31.522 31.823 -0.007 0.000 0.713 367 V HN 0.692 nan 8.190 nan 0.000 0.465 368 T N -4.164 110.368 114.554 -0.036 0.000 3.058 368 T HA 0.291 4.640 4.350 -0.001 0.000 0.278 368 T C 1.679 176.376 174.700 -0.005 0.000 0.974 368 T CA 0.709 62.794 62.100 -0.024 0.000 0.893 368 T CB 0.738 69.589 68.868 -0.028 0.000 1.138 368 T HN 0.665 nan 8.240 nan 0.000 0.529 369 G N 2.205 111.005 108.800 -0.001 0.000 2.271 369 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.277 369 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.277 369 G C 0.208 175.200 174.900 0.152 0.000 1.004 369 G CA 1.280 46.444 45.100 0.108 0.000 0.679 369 G HN 0.749 nan 8.290 nan 0.000 0.540 370 Q N -0.265 119.567 119.800 0.054 0.000 2.527 370 Q HA 0.589 4.928 4.340 -0.001 0.000 0.189 370 Q C 0.712 176.685 176.000 -0.045 0.000 1.116 370 Q CA 0.350 56.163 55.803 0.017 0.000 1.169 370 Q CB 0.568 29.306 28.738 0.001 0.000 1.211 370 Q HN 0.616 nan 8.270 nan 0.000 0.649 371 S N -1.302 114.385 115.700 -0.022 0.000 2.720 371 S HA 0.272 4.741 4.470 -0.001 0.000 0.287 371 S C -1.711 173.040 174.600 0.252 0.000 1.168 371 S CA -1.001 57.223 58.200 0.040 0.000 0.832 371 S CB 0.919 64.189 63.200 0.116 0.000 1.166 371 S HN 0.730 nan 8.310 nan 0.000 0.493 372 W N 4.251 125.748 121.300 0.327 0.000 2.774 372 W HA 0.252 4.912 4.660 -0.001 0.000 0.353 372 W C -2.467 174.165 176.519 0.188 0.000 1.373 372 W CA -1.558 55.963 57.345 0.295 0.000 1.432 372 W CB -0.053 29.568 29.460 0.268 0.000 1.545 372 W HN 0.475 nan 8.180 nan 0.000 0.531 373 P HA -0.130 nan 4.420 nan 0.000 0.264 373 P C 0.457 177.594 177.300 -0.272 0.000 1.183 373 P CA 0.729 63.748 63.100 -0.135 0.000 0.763 373 P CB 0.785 32.437 31.700 -0.081 0.000 0.807 374 E N 1.695 121.806 120.200 -0.148 0.000 2.209 374 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 374 E C 1.867 178.353 176.600 -0.191 0.000 0.993 374 E CA 1.662 57.978 56.400 -0.141 0.000 0.819 374 E CB -0.521 29.134 29.700 -0.074 0.000 0.745 374 E HN 0.426 nan 8.360 nan 0.000 0.477 375 S N 0.172 115.757 115.700 -0.191 0.000 2.381 375 S HA -0.242 4.228 4.470 -0.001 0.000 0.230 375 S C 1.937 176.407 174.600 -0.216 0.000 1.052 375 S CA 1.338 59.424 58.200 -0.191 0.000 1.068 375 S CB -0.389 62.695 63.200 -0.194 0.000 0.918 375 S HN 0.233 nan 8.310 nan 0.000 0.448 376 L N 0.063 121.042 121.223 -0.406 0.000 2.202 376 L HA 0.154 4.493 4.340 -0.001 0.000 0.205 376 L C 2.263 178.820 176.870 -0.522 0.000 1.083 376 L CA 0.513 54.951 54.840 -0.669 0.000 0.790 376 L CB -0.368 40.811 42.059 -1.467 0.000 0.942 376 L HN 0.224 nan 8.230 nan 0.000 0.452 377 I N -0.273 120.023 120.570 -0.457 0.000 2.264 377 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 377 I C 2.664 178.734 176.117 -0.078 0.000 1.111 377 I CA 1.404 62.659 61.300 -0.076 0.000 1.382 377 I CB -0.215 37.783 38.000 -0.004 0.000 1.060 377 I HN 0.130 nan 8.210 nan 0.000 0.418 378 R N 0.373 120.797 120.500 -0.126 0.000 2.057 378 R HA -0.116 4.223 4.340 -0.001 0.000 0.229 378 R C 2.366 178.596 176.300 -0.117 0.000 1.136 378 R CA 1.233 57.275 56.100 -0.097 0.000 0.952 378 R CB -0.250 29.993 30.300 -0.094 0.000 0.848 378 R HN 0.155 nan 8.270 nan 0.000 0.430 379 K N -0.266 120.040 120.400 -0.156 0.000 2.015 379 K HA -0.204 4.116 4.320 -0.001 0.000 0.216 379 K C 1.936 178.388 176.600 -0.246 0.000 1.052 379 K CA 2.310 58.469 56.287 -0.214 0.000 0.937 379 K CB -0.230 32.123 32.500 -0.246 0.000 0.719 379 K HN 0.373 nan 8.250 nan 0.000 0.446 380 T N -3.419 110.987 114.554 -0.247 0.000 3.081 380 T HA 0.119 4.468 4.350 -0.001 0.000 0.255 380 T C 1.310 175.744 174.700 -0.444 0.000 1.113 380 T CA 0.871 62.768 62.100 -0.338 0.000 1.082 380 T CB 0.236 68.906 68.868 -0.331 0.000 0.939 380 T HN 0.451 nan 8.240 nan 0.000 0.506 381 G N 0.979 109.668 108.800 -0.185 0.000 2.186 381 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.266 381 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.266 381 G C -0.238 174.685 174.900 0.038 0.000 0.982 381 G CA 0.479 45.532 45.100 -0.079 0.000 0.670 381 G HN 0.643 nan 8.290 nan 0.000 0.533 382 Y N 1.896 122.313 120.300 0.195 0.000 2.535 382 Y HA 0.490 5.039 4.550 -0.001 0.000 0.349 382 Y C 1.451 177.529 175.900 0.296 0.000 0.992 382 Y CA -0.922 57.304 58.100 0.210 0.000 1.248 382 Y CB -0.052 38.529 38.460 0.202 0.000 1.124 382 Y HN 0.295 nan 8.280 nan 0.000 0.520 383 T N 0.379 115.123 114.554 0.316 0.000 2.856 383 T HA -0.053 4.297 4.350 -0.001 0.000 0.329 383 T C 1.337 176.159 174.700 0.204 0.000 1.094 383 T CA -0.464 61.778 62.100 0.237 0.000 1.112 383 T CB 0.615 69.559 68.868 0.127 0.000 1.009 383 T HN 0.651 nan 8.240 nan 0.000 0.550 384 L N 1.462 122.800 121.223 0.192 0.000 2.046 384 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 384 L C 2.544 179.345 176.870 -0.115 0.000 1.077 384 L CA 2.552 57.393 54.840 0.002 0.000 0.747 384 L CB -1.435 40.642 42.059 0.030 0.000 0.896 384 L HN 1.001 nan 8.230 nan 0.000 0.432 385 E N 0.576 120.748 120.200 -0.047 0.000 2.082 385 E HA -0.347 4.003 4.350 -0.001 0.000 0.215 385 E C 2.215 178.769 176.600 -0.076 0.000 1.048 385 E CA 2.767 59.134 56.400 -0.056 0.000 0.869 385 E CB -0.850 28.842 29.700 -0.014 0.000 0.773 385 E HN 0.754 nan 8.360 nan 0.000 0.466 386 S N 0.642 116.317 115.700 -0.041 0.000 2.372 386 S HA -0.244 4.226 4.470 -0.001 0.000 0.227 386 S C 2.137 176.638 174.600 -0.165 0.000 1.044 386 S CA 1.745 59.909 58.200 -0.060 0.000 1.050 386 S CB -1.045 62.162 63.200 0.013 0.000 0.901 386 S HN 0.424 nan 8.310 nan 0.000 0.447 387 L N 1.626 122.697 121.223 -0.254 0.000 2.447 387 L HA -0.109 4.231 4.340 -0.001 0.000 0.225 387 L C 2.694 179.385 176.870 -0.298 0.000 1.148 387 L CA 1.571 56.189 54.840 -0.370 0.000 0.808 387 L CB -0.701 41.031 42.059 -0.545 0.000 0.928 387 L HN 0.531 nan 8.230 nan 0.000 0.448 388 K N 0.950 121.223 120.400 -0.211 0.000 2.031 388 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 388 K C -0.398 176.115 176.600 -0.146 0.000 1.049 388 K CA 0.962 57.146 56.287 -0.172 0.000 0.939 388 K CB -0.683 31.745 32.500 -0.121 0.000 0.717 388 K HN 0.156 nan 8.250 nan 0.000 0.438 389 P HA -0.176 nan 4.420 nan 0.000 0.215 389 P C 1.744 178.919 177.300 -0.210 0.000 1.157 389 P CA 1.321 64.369 63.100 -0.087 0.000 0.863 389 P CB -0.298 31.404 31.700 0.003 0.000 0.787 390 C N -0.580 118.478 119.300 -0.403 0.000 2.440 390 C HA -0.070 4.389 4.460 -0.001 0.000 0.278 390 C C 2.695 177.465 174.990 -0.367 0.000 1.295 390 C CA 0.247 58.821 59.018 -0.739 0.000 1.738 390 C CB -2.189 24.987 27.740 -0.941 0.000 1.987 390 C HN 0.047 nan 8.230 nan 0.000 0.492 391 L N 0.902 121.972 121.223 -0.255 0.000 1.978 391 L HA -0.191 4.149 4.340 -0.001 0.000 0.218 391 L C 2.510 179.359 176.870 -0.034 0.000 1.075 391 L CA 2.474 57.239 54.840 -0.125 0.000 0.767 391 L CB -1.371 40.595 42.059 -0.155 0.000 0.890 391 L HN 0.343 nan 8.230 nan 0.000 0.434 392 M N -0.626 118.945 119.600 -0.050 0.000 2.088 392 M HA -0.291 4.188 4.480 -0.001 0.000 0.256 392 M C 1.825 178.140 176.300 0.025 0.000 1.071 392 M CA 2.318 57.627 55.300 0.016 0.000 1.097 392 M CB -0.613 31.984 32.600 -0.006 0.000 1.315 392 M HN 0.262 nan 8.290 nan 0.000 0.406 393 D N -0.103 120.261 120.400 -0.060 0.000 2.133 393 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 393 D C 1.851 178.176 176.300 0.042 0.000 0.997 393 D CA 1.289 55.236 54.000 -0.089 0.000 0.840 393 D CB -0.465 40.169 40.800 -0.277 0.000 0.947 393 D HN 0.242 nan 8.370 nan 0.000 0.452 394 L N 0.178 121.465 121.223 0.106 0.000 2.072 394 L HA -0.092 4.248 4.340 -0.001 0.000 0.205 394 L C 2.242 179.245 176.870 0.221 0.000 1.079 394 L CA 1.637 56.615 54.840 0.230 0.000 0.752 394 L CB -0.678 41.473 42.059 0.154 0.000 0.906 394 L HN 0.169 nan 8.230 nan 0.000 0.436 395 H N -1.040 118.104 119.070 0.124 0.000 2.319 395 H HA -0.179 4.377 4.556 -0.001 0.000 0.299 395 H C 1.947 177.357 175.328 0.137 0.000 1.092 395 H CA 1.850 57.995 56.048 0.162 0.000 1.302 395 H CB 0.340 30.173 29.762 0.118 0.000 1.373 395 H HN 0.406 nan 8.280 nan 0.000 0.497 396 Q N 0.078 119.850 119.800 -0.047 0.000 2.029 396 Q HA -0.135 4.204 4.340 -0.001 0.000 0.209 396 Q C 2.390 178.372 176.000 -0.030 0.000 0.999 396 Q CA 2.178 57.920 55.803 -0.102 0.000 0.857 396 Q CB -0.952 27.763 28.738 -0.039 0.000 0.926 396 Q HN 0.541 nan 8.270 nan 0.000 0.415 397 T N 1.142 115.739 114.554 0.071 0.000 2.685 397 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 397 T C 1.594 176.367 174.700 0.121 0.000 1.034 397 T CA 1.717 63.883 62.100 0.109 0.000 1.149 397 T CB -0.498 68.498 68.868 0.213 0.000 0.860 397 T HN 0.282 nan 8.240 nan 0.000 0.449 398 Y N 1.890 122.169 120.300 -0.036 0.000 2.163 398 Y HA 0.044 4.593 4.550 -0.001 0.000 0.288 398 Y C 2.072 177.947 175.900 -0.042 0.000 1.136 398 Y CA 0.402 58.491 58.100 -0.019 0.000 1.147 398 Y CB -1.007 37.474 38.460 0.034 0.000 0.987 398 Y HN 0.169 nan 8.280 nan 0.000 0.509 399 L N -0.071 121.101 121.223 -0.086 0.000 2.043 399 L HA -0.292 4.048 4.340 -0.001 0.000 0.212 399 L C 2.273 179.103 176.870 -0.067 0.000 1.075 399 L CA 2.156 56.870 54.840 -0.210 0.000 0.752 399 L CB -0.451 41.408 42.059 -0.334 0.000 0.891 399 L HN 0.032 nan 8.230 nan 0.000 0.432 400 K N -0.886 119.501 120.400 -0.022 0.000 2.323 400 K HA 0.157 4.476 4.320 -0.001 0.000 0.197 400 K C 2.012 178.644 176.600 0.053 0.000 1.043 400 K CA 0.649 56.929 56.287 -0.011 0.000 0.997 400 K CB -0.056 32.409 32.500 -0.058 0.000 0.807 400 K HN 0.205 nan 8.250 nan 0.000 0.497 401 A N 2.117 125.011 122.820 0.122 0.000 1.941 401 A HA -0.256 4.063 4.320 -0.001 0.000 0.233 401 A C -0.618 177.076 177.584 0.183 0.000 1.649 401 A CA 2.449 54.599 52.037 0.188 0.000 0.726 401 A CB -1.882 17.282 19.000 0.274 0.000 0.843 401 A HN 0.230 nan 8.150 nan 0.000 0.511 402 P HA -0.032 nan 4.420 nan 0.000 0.222 402 P C 1.223 178.582 177.300 0.099 0.000 1.153 402 P CA 1.189 64.365 63.100 0.127 0.000 0.798 402 P CB 0.004 31.766 31.700 0.103 0.000 0.796 403 Q N -1.780 118.063 119.800 0.072 0.000 2.472 403 Q HA -0.026 4.314 4.340 -0.001 0.000 0.208 403 Q C 0.386 176.435 176.000 0.083 0.000 0.958 403 Q CA 0.247 56.083 55.803 0.055 0.000 0.932 403 Q CB -1.488 27.258 28.738 0.014 0.000 1.007 403 Q HN 0.470 nan 8.270 nan 0.000 0.508 404 H N -1.197 117.898 119.070 0.041 0.000 3.016 404 H HA 0.024 4.580 4.556 -0.001 0.000 0.345 404 H C 1.231 176.579 175.328 0.035 0.000 1.066 404 H CA 0.254 56.323 56.048 0.036 0.000 1.390 404 H CB 0.922 30.705 29.762 0.035 0.000 1.344 404 H HN 0.242 nan 8.280 nan 0.000 0.605 405 A N 3.600 126.693 122.820 0.454 0.000 2.032 405 A HA -0.182 4.137 4.320 -0.001 0.000 0.221 405 A C 0.778 178.446 177.584 0.140 0.000 1.165 405 A CA 1.364 53.561 52.037 0.266 0.000 0.645 405 A CB -0.068 19.062 19.000 0.216 0.000 0.807 405 A HN 0.730 nan 8.150 nan 0.000 0.453 406 Q N -1.265 118.533 119.800 -0.003 0.000 2.274 406 Q HA 0.549 4.888 4.340 -0.001 0.000 0.260 406 Q C 0.135 176.100 176.000 -0.059 0.000 0.974 406 Q CA -0.252 55.488 55.803 -0.105 0.000 0.876 406 Q CB 1.589 30.179 28.738 -0.246 0.000 1.297 406 Q HN 0.323 nan 8.270 nan 0.000 0.446 407 Q N 0.122 119.924 119.800 0.003 0.000 2.140 407 Q HA 0.169 4.508 4.340 -0.001 0.000 0.227 407 Q C 0.831 176.869 176.000 0.062 0.000 0.798 407 Q CA 0.035 55.868 55.803 0.050 0.000 0.987 407 Q CB 0.848 29.627 28.738 0.069 0.000 1.161 407 Q HN 0.600 nan 8.270 nan 0.000 0.480 408 S N 0.822 116.546 115.700 0.040 0.000 2.419 408 S HA -0.032 4.438 4.470 -0.001 0.000 0.235 408 S C 1.797 176.445 174.600 0.080 0.000 1.019 408 S CA 0.812 59.042 58.200 0.051 0.000 0.982 408 S CB 0.049 63.272 63.200 0.037 0.000 0.789 408 S HN 0.291 nan 8.310 nan 0.000 0.490 409 I N 0.936 121.560 120.570 0.090 0.000 2.235 409 I HA -0.113 4.056 4.170 -0.001 0.000 0.241 409 I C 2.497 178.831 176.117 0.361 0.000 1.085 409 I CA 0.690 62.098 61.300 0.179 0.000 1.378 409 I CB -0.246 37.803 38.000 0.081 0.000 1.076 409 I HN 0.176 nan 8.210 nan 0.000 0.415 410 R N 0.697 121.416 120.500 0.365 0.000 2.143 410 R HA -0.248 4.091 4.340 -0.001 0.000 0.239 410 R C 2.039 178.445 176.300 0.176 0.000 1.126 410 R CA 1.681 57.977 56.100 0.327 0.000 0.927 410 R CB -1.017 29.431 30.300 0.246 0.000 0.860 410 R HN 0.335 nan 8.270 nan 0.000 0.433 411 E N 0.785 121.061 120.200 0.126 0.000 2.219 411 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 411 E C 1.832 178.470 176.600 0.064 0.000 0.998 411 E CA 1.091 57.537 56.400 0.077 0.000 0.818 411 E CB -0.134 29.601 29.700 0.059 0.000 0.741 411 E HN 0.373 nan 8.360 nan 0.000 0.477 412 K N -0.336 120.116 120.400 0.087 0.000 2.044 412 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 412 K C 1.516 178.064 176.600 -0.086 0.000 1.049 412 K CA 0.811 57.106 56.287 0.013 0.000 0.945 412 K CB -0.097 32.413 32.500 0.016 0.000 0.724 412 K HN 0.064 nan 8.250 nan 0.000 0.440 413 Y N 1.235 121.460 120.300 -0.126 0.000 2.553 413 Y HA 0.065 4.615 4.550 -0.001 0.000 0.303 413 Y C 1.579 177.388 175.900 -0.152 0.000 1.194 413 Y CA 0.550 58.490 58.100 -0.266 0.000 1.305 413 Y CB 0.218 38.326 38.460 -0.587 0.000 1.045 413 Y HN 0.030 nan 8.280 nan 0.000 0.514 414 K N 0.654 121.067 120.400 0.023 0.000 2.442 414 K HA -0.129 4.191 4.320 -0.001 0.000 0.198 414 K C 0.747 177.369 176.600 0.037 0.000 1.042 414 K CA 0.335 56.635 56.287 0.021 0.000 0.958 414 K CB -0.088 32.428 32.500 0.026 0.000 0.766 414 K HN 0.240 nan 8.250 nan 0.000 0.474 415 N N -0.677 118.058 118.700 0.058 0.000 2.476 415 N HA -0.036 4.703 4.740 -0.001 0.000 0.275 415 N C 0.758 176.268 175.510 -0.000 0.000 1.190 415 N CA 0.456 53.518 53.050 0.021 0.000 0.977 415 N CB 1.574 40.059 38.487 -0.004 0.000 1.200 415 N HN -0.076 nan 8.380 nan 0.000 0.515 416 S N 1.551 117.235 115.700 -0.027 0.000 2.387 416 S HA -0.261 4.209 4.470 -0.001 0.000 0.230 416 S C 1.501 176.020 174.600 -0.135 0.000 1.035 416 S CA 1.427 59.611 58.200 -0.027 0.000 1.014 416 S CB -0.541 62.651 63.200 -0.012 0.000 0.836 416 S HN 0.778 nan 8.310 nan 0.000 0.466 417 K N -0.212 120.031 120.400 -0.262 0.000 2.442 417 K HA -0.153 4.166 4.320 -0.001 0.000 0.200 417 K C 0.333 176.443 176.600 -0.817 0.000 1.045 417 K CA 1.255 57.242 56.287 -0.499 0.000 0.937 417 K CB -0.181 31.954 32.500 -0.608 0.000 0.757 417 K HN 0.633 nan 8.250 nan 0.000 0.474 418 Y N -0.482 119.577 120.300 -0.402 0.000 2.588 418 Y HA 0.166 4.715 4.550 -0.001 0.000 0.247 418 Y C -0.358 175.273 175.900 -0.449 0.000 1.157 418 Y CA -0.555 57.273 58.100 -0.453 0.000 1.215 418 Y CB 0.377 38.696 38.460 -0.235 0.000 1.245 418 Y HN 0.164 nan 8.280 nan 0.000 0.534 419 H N -1.828 117.307 119.070 0.109 0.000 2.839 419 H HA -0.176 4.379 4.556 -0.001 0.000 0.298 419 H C 1.743 177.113 175.328 0.070 0.000 1.224 419 H CA 0.569 56.660 56.048 0.072 0.000 1.144 419 H CB -1.906 27.896 29.762 0.068 0.000 1.372 419 H HN 0.546 nan 8.280 nan 0.000 0.408 420 G N 0.182 109.050 108.800 0.113 0.000 2.397 420 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.312 420 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.312 420 G C 1.650 176.572 174.900 0.037 0.000 0.970 420 G CA 2.329 47.465 45.100 0.061 0.000 0.770 420 G HN 1.148 nan 8.290 nan 0.000 0.513 421 V N -1.633 118.329 119.914 0.080 0.000 2.358 421 V HA -0.413 3.706 4.120 -0.001 0.000 0.253 421 V C 2.659 178.688 176.094 -0.108 0.000 1.105 421 V CA 3.409 65.720 62.300 0.019 0.000 1.105 421 V CB -1.757 30.079 31.823 0.021 0.000 0.846 421 V HN 1.728 nan 8.190 nan 0.000 0.464 422 S N -0.674 114.859 115.700 -0.278 0.000 2.786 422 S HA 0.300 4.770 4.470 -0.001 0.000 0.223 422 S C 1.121 175.668 174.600 -0.089 0.000 0.956 422 S CA 0.953 58.883 58.200 -0.451 0.000 0.961 422 S CB -0.169 62.503 63.200 -0.881 0.000 0.784 422 S HN 0.656 nan 8.310 nan 0.000 0.519 423 L N -0.742 120.472 121.223 -0.016 0.000 2.777 423 L HA 0.460 4.800 4.340 -0.001 0.000 0.172 423 L C 0.460 177.353 176.870 0.038 0.000 1.179 423 L CA -0.568 54.284 54.840 0.021 0.000 0.859 423 L CB -0.575 41.495 42.059 0.018 0.000 1.269 423 L HN 0.286 nan 8.230 nan 0.000 0.511 424 L N 1.723 122.967 121.223 0.036 0.000 4.623 424 L HA -0.303 4.036 4.340 -0.001 0.000 0.576 424 L C -0.065 176.840 176.870 0.059 0.000 1.113 424 L CA 1.114 55.981 54.840 0.045 0.000 0.473 424 L CB -0.324 41.770 42.059 0.057 0.000 0.412 424 L HN 0.335 nan 8.230 nan 0.000 1.151 425 N N 4.768 123.480 118.700 0.021 0.000 2.408 425 N HA 0.505 5.244 4.740 -0.001 0.000 0.280 425 N C -2.441 172.998 175.510 -0.119 0.000 1.002 425 N CA -1.351 51.677 53.050 -0.037 0.000 0.907 425 N CB 1.088 39.545 38.487 -0.050 0.000 1.161 425 N HN 0.467 nan 8.380 nan 0.000 0.488 426 P HA 0.013 nan 4.420 nan 0.000 0.269 426 P C -2.792 174.352 177.300 -0.261 0.000 1.200 426 P CA -0.528 62.157 63.100 -0.693 0.000 0.779 426 P CB -0.002 31.071 31.700 -1.045 0.000 0.841 427 P HA 0.250 nan 4.420 nan 0.000 0.298 427 P C 0.068 177.377 177.300 0.016 0.000 1.341 427 P CA -0.610 62.420 63.100 -0.116 0.000 0.988 427 P CB 1.932 33.484 31.700 -0.246 0.000 1.265 428 E N 0.805 121.007 120.200 0.003 0.000 2.385 428 E HA 0.057 4.407 4.350 -0.001 0.000 0.194 428 E C 0.105 176.791 176.600 0.144 0.000 1.013 428 E CA 0.340 56.788 56.400 0.080 0.000 0.866 428 E CB 0.215 29.927 29.700 0.019 0.000 0.832 428 E HN 0.430 nan 8.360 nan 0.000 0.500 429 T N -1.419 113.159 114.554 0.039 0.000 2.843 429 T HA 0.303 4.653 4.350 -0.001 0.000 0.302 429 T C -0.084 174.637 174.700 0.035 0.000 1.232 429 T CA -0.961 61.153 62.100 0.023 0.000 1.009 429 T CB 1.656 70.553 68.868 0.049 0.000 1.254 429 T HN 0.040 nan 8.240 nan 0.000 0.504 430 L N 1.611 122.860 121.223 0.043 0.000 2.638 430 L HA 0.440 4.780 4.340 -0.001 0.000 0.232 430 L C 0.641 177.555 176.870 0.074 0.000 1.099 430 L CA 0.533 55.451 54.840 0.130 0.000 0.883 430 L CB -1.070 40.934 42.059 -0.093 0.000 1.136 430 L HN 0.920 nan 8.230 nan 0.000 0.492 431 N N 0.983 119.728 118.700 0.074 0.000 2.537 431 N HA -0.194 4.546 4.740 -0.001 0.000 0.286 431 N C -0.667 174.810 175.510 -0.055 0.000 1.245 431 N CA -0.010 53.048 53.050 0.014 0.000 0.704 431 N CB -0.255 38.247 38.487 0.024 0.000 0.910 431 N HN 0.005 nan 8.380 nan 0.000 0.542 432 L N 0.000 121.201 121.223 -0.036 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 432 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502