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 2uue_1_D 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 0.000 176.114 176.094 0.034 0.000 1.182 175 V CA 0.000 62.487 62.300 0.312 0.000 1.235 175 V CB 0.000 31.900 31.823 0.128 0.000 1.184 176 P HA 0.353 nan 4.420 nan 0.000 0.282 176 P C 0.076 176.971 177.300 -0.676 0.000 1.286 176 P CA -0.021 62.782 63.100 -0.495 0.000 0.777 176 P CB 0.442 31.728 31.700 -0.690 0.000 1.184 177 D N -1.836 118.070 120.400 -0.824 0.000 2.413 177 D HA -0.010 4.630 4.640 -0.000 0.000 0.237 177 D C 0.169 176.188 176.300 -0.468 0.000 1.171 177 D CA 0.069 53.770 54.000 -0.499 0.000 0.839 177 D CB -1.061 39.578 40.800 -0.269 0.000 0.950 177 D HN 0.590 nan 8.370 nan 0.000 0.499 178 Y N -4.541 115.708 120.300 -0.085 0.000 2.666 178 Y HA 0.364 4.914 4.550 -0.000 0.000 0.260 178 Y C 1.487 177.389 175.900 0.003 0.000 1.089 178 Y CA -0.903 57.171 58.100 -0.043 0.000 1.246 178 Y CB -0.592 37.831 38.460 -0.063 0.000 1.353 178 Y HN -0.049 nan 8.280 nan 0.000 0.558 179 H N 1.646 120.793 119.070 0.128 0.000 2.292 179 H HA -0.196 4.360 4.556 -0.000 0.000 0.292 179 H C 1.599 177.028 175.328 0.167 0.000 1.100 179 H CA 2.433 58.570 56.048 0.149 0.000 1.238 179 H CB 0.196 30.004 29.762 0.076 0.000 1.355 179 H HN 0.477 nan 8.280 nan 0.000 0.484 180 E N 0.156 120.504 120.200 0.248 0.000 2.038 180 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 180 E C 1.945 178.682 176.600 0.229 0.000 1.000 180 E CA 1.379 57.907 56.400 0.214 0.000 0.803 180 E CB 0.030 29.812 29.700 0.137 0.000 0.750 180 E HN 0.462 nan 8.360 nan 0.000 0.448 181 D N 0.445 120.961 120.400 0.192 0.000 2.116 181 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 181 D C 1.948 178.374 176.300 0.209 0.000 0.998 181 D CA 1.016 55.120 54.000 0.174 0.000 0.836 181 D CB -0.226 40.664 40.800 0.151 0.000 0.951 181 D HN 0.193 nan 8.370 nan 0.000 0.449 182 I N 0.124 120.835 120.570 0.236 0.000 2.202 182 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 182 I C 2.501 178.758 176.117 0.235 0.000 1.091 182 I CA 1.001 62.442 61.300 0.234 0.000 1.368 182 I CB -0.335 37.792 38.000 0.213 0.000 1.058 182 I HN 0.184 nan 8.210 nan 0.000 0.410 183 H N 0.961 120.136 119.070 0.175 0.000 2.319 183 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 183 H C 2.114 177.565 175.328 0.204 0.000 1.092 183 H CA 2.225 58.379 56.048 0.177 0.000 1.302 183 H CB 0.053 29.930 29.762 0.193 0.000 1.373 183 H HN 0.229 nan 8.280 nan 0.000 0.497 184 T N 0.415 115.063 114.554 0.158 0.000 2.746 184 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 184 T C 1.705 176.470 174.700 0.108 0.000 1.039 184 T CA 1.532 63.693 62.100 0.102 0.000 1.142 184 T CB -0.622 68.341 68.868 0.158 0.000 0.866 184 T HN 0.419 nan 8.240 nan 0.000 0.444 185 Y N 1.613 121.932 120.300 0.031 0.000 2.220 185 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 185 Y C 1.970 177.883 175.900 0.021 0.000 1.129 185 Y CA 0.751 58.867 58.100 0.027 0.000 1.161 185 Y CB -0.572 37.906 38.460 0.030 0.000 0.997 185 Y HN 0.120 nan 8.280 nan 0.000 0.522 186 L N -0.279 120.905 121.223 -0.066 0.000 2.079 186 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 186 L C 2.592 179.499 176.870 0.061 0.000 1.081 186 L CA 1.243 56.013 54.840 -0.117 0.000 0.752 186 L CB -0.524 41.387 42.059 -0.246 0.000 0.896 186 L HN 0.111 nan 8.230 nan 0.000 0.433 187 R N -0.033 120.496 120.500 0.049 0.000 2.115 187 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 187 R C 2.034 178.327 176.300 -0.011 0.000 1.111 187 R CA 1.025 57.142 56.100 0.027 0.000 0.976 187 R CB -0.351 29.891 30.300 -0.096 0.000 0.870 187 R HN 0.505 nan 8.270 nan 0.000 0.445 188 E N -0.070 120.096 120.200 -0.057 0.000 2.047 188 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 188 E C 1.834 178.364 176.600 -0.118 0.000 0.987 188 E CA 0.892 57.250 56.400 -0.070 0.000 0.799 188 E CB 0.122 29.779 29.700 -0.072 0.000 0.752 188 E HN 0.041 nan 8.360 nan 0.000 0.449 189 M N 0.826 120.277 119.600 -0.247 0.000 2.213 189 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 189 M C 2.031 178.287 176.300 -0.074 0.000 1.062 189 M CA 1.462 56.630 55.300 -0.219 0.000 1.105 189 M CB -1.043 31.340 32.600 -0.361 0.000 1.385 189 M HN 0.211 nan 8.290 nan 0.000 0.417 190 E N -0.322 119.874 120.200 -0.008 0.000 2.204 190 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 190 E C 1.838 178.454 176.600 0.028 0.000 0.989 190 E CA 1.146 57.579 56.400 0.055 0.000 0.824 190 E CB -0.537 29.246 29.700 0.139 0.000 0.756 190 E HN 0.258 nan 8.360 nan 0.000 0.477 191 V N 1.533 121.452 119.914 0.010 0.000 2.515 191 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 191 V C 2.175 178.271 176.094 0.003 0.000 1.058 191 V CA 2.013 64.318 62.300 0.009 0.000 1.064 191 V CB -0.385 31.442 31.823 0.008 0.000 0.675 191 V HN 0.259 nan 8.190 nan 0.000 0.461 192 K N -1.014 119.380 120.400 -0.010 0.000 2.167 192 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 192 K C 1.714 178.312 176.600 -0.003 0.000 1.052 192 K CA 1.298 57.579 56.287 -0.009 0.000 0.956 192 K CB -0.204 32.284 32.500 -0.020 0.000 0.735 192 K HN 0.386 nan 8.250 nan 0.000 0.451 193 C N 1.842 121.142 119.300 0.001 0.000 2.625 193 C HA 0.155 4.615 4.460 -0.000 0.000 0.285 193 C C 0.712 175.720 174.990 0.029 0.000 1.279 193 C CA -0.767 58.259 59.018 0.014 0.000 1.698 193 C CB -1.220 26.530 27.740 0.016 0.000 1.821 193 C HN 0.255 nan 8.230 nan 0.000 0.600 194 K N 2.310 122.726 120.400 0.027 0.000 2.379 194 K HA 0.187 4.507 4.320 -0.000 0.000 0.284 194 K C -2.303 174.319 176.600 0.037 0.000 1.044 194 K CA -0.928 55.382 56.287 0.038 0.000 0.974 194 K CB 0.505 33.024 32.500 0.032 0.000 0.962 194 K HN 0.087 nan 8.250 nan 0.000 0.474 195 P HA -0.001 nan 4.420 nan 0.000 0.267 195 P C -1.108 176.245 177.300 0.089 0.000 1.200 195 P CA -0.224 62.916 63.100 0.067 0.000 0.772 195 P CB 0.403 32.181 31.700 0.130 0.000 0.855 196 K N 1.717 122.171 120.400 0.090 0.000 2.437 196 K HA -0.019 4.300 4.320 -0.000 0.000 0.277 196 K C 1.041 177.748 176.600 0.179 0.000 1.073 196 K CA 0.448 56.804 56.287 0.115 0.000 1.105 196 K CB -0.636 31.930 32.500 0.111 0.000 0.881 196 K HN 0.119 nan 8.250 nan 0.000 0.475 197 V N 2.768 122.725 119.914 0.072 0.000 2.332 197 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 197 V C 1.666 177.740 176.094 -0.033 0.000 1.055 197 V CA 2.311 64.618 62.300 0.012 0.000 1.038 197 V CB -0.468 31.327 31.823 -0.048 0.000 0.651 197 V HN 0.923 nan 8.190 nan 0.000 0.450 198 G N -1.273 107.522 108.800 -0.007 0.000 3.440 198 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.263 198 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.263 198 G C 0.930 175.816 174.900 -0.024 0.000 1.236 198 G CA 0.303 45.377 45.100 -0.044 0.000 0.927 198 G HN 0.700 nan 8.290 nan 0.000 0.530 199 Y N -1.239 119.049 120.300 -0.021 0.000 2.286 199 Y HA 0.139 4.689 4.550 -0.000 0.000 0.293 199 Y C 2.286 178.179 175.900 -0.011 0.000 1.124 199 Y CA 0.725 58.815 58.100 -0.017 0.000 1.178 199 Y CB -0.345 38.107 38.460 -0.012 0.000 1.010 199 Y HN 0.142 nan 8.280 nan 0.000 0.536 200 M N 2.191 121.532 119.600 -0.433 0.000 2.149 200 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 200 M C 1.875 178.138 176.300 -0.062 0.000 1.064 200 M CA 1.753 56.922 55.300 -0.218 0.000 1.102 200 M CB -0.635 31.752 32.600 -0.356 0.000 1.369 200 M HN 0.539 nan 8.290 nan 0.000 0.408 201 K N -1.443 118.913 120.400 -0.074 0.000 2.288 201 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 201 K C 1.573 178.169 176.600 -0.006 0.000 1.048 201 K CA 1.011 57.274 56.287 -0.040 0.000 0.956 201 K CB -0.307 32.163 32.500 -0.049 0.000 0.746 201 K HN 0.283 nan 8.250 nan 0.000 0.461 202 K N 0.801 121.212 120.400 0.019 0.000 2.404 202 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 202 K C 0.080 176.706 176.600 0.044 0.000 1.023 202 K CA 0.045 56.351 56.287 0.030 0.000 1.094 202 K CB 0.435 32.959 32.500 0.040 0.000 0.841 202 K HN 0.142 nan 8.250 nan 0.000 0.523 203 Q N 0.936 120.775 119.800 0.064 0.000 2.323 203 Q HA 0.082 4.422 4.340 -0.000 0.000 0.257 203 Q C -2.034 173.990 176.000 0.039 0.000 1.022 203 Q CA -1.416 54.428 55.803 0.068 0.000 0.919 203 Q CB 1.211 30.018 28.738 0.115 0.000 1.220 203 Q HN 0.028 nan 8.270 nan 0.000 0.427 204 P HA -0.102 nan 4.420 nan 0.000 0.219 204 P C 0.533 177.845 177.300 0.020 0.000 1.150 204 P CA 1.052 64.164 63.100 0.019 0.000 0.814 204 P CB 0.494 32.202 31.700 0.014 0.000 0.787 205 D N -1.438 118.979 120.400 0.028 0.000 2.417 205 D HA 0.115 4.754 4.640 -0.000 0.000 0.207 205 D C 0.638 176.956 176.300 0.031 0.000 1.075 205 D CA -0.029 53.986 54.000 0.027 0.000 0.851 205 D CB 0.302 41.119 40.800 0.028 0.000 0.976 205 D HN 0.146 nan 8.370 nan 0.000 0.505 206 I N -3.712 116.883 120.570 0.042 0.000 3.108 206 I HA 0.651 4.821 4.170 -0.000 0.000 0.312 206 I C -0.318 175.823 176.117 0.040 0.000 1.095 206 I CA -0.771 60.558 61.300 0.048 0.000 1.000 206 I CB 2.355 40.399 38.000 0.074 0.000 1.229 206 I HN -0.329 nan 8.210 nan 0.000 0.454 207 T N 0.396 114.970 114.554 0.034 0.000 2.864 207 T HA 0.347 4.697 4.350 -0.000 0.000 0.299 207 T C 0.464 175.169 174.700 0.009 0.000 1.166 207 T CA -0.558 61.548 62.100 0.010 0.000 1.007 207 T CB 1.723 70.593 68.868 0.003 0.000 1.219 207 T HN 0.827 nan 8.240 nan 0.000 0.506 208 N N 0.550 119.237 118.700 -0.021 0.000 2.132 208 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 208 N C 1.862 177.386 175.510 0.024 0.000 1.015 208 N CA 1.478 54.519 53.050 -0.015 0.000 0.864 208 N CB 0.028 38.492 38.487 -0.039 0.000 1.006 208 N HN 0.458 nan 8.380 nan 0.000 0.430 209 S N 0.239 115.953 115.700 0.022 0.000 2.436 209 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 209 S C 1.850 176.479 174.600 0.049 0.000 1.014 209 S CA 0.393 58.615 58.200 0.036 0.000 0.950 209 S CB -0.005 63.204 63.200 0.016 0.000 0.784 209 S HN 0.201 nan 8.310 nan 0.000 0.504 210 M N 0.808 120.433 119.600 0.042 0.000 2.132 210 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 210 M C 2.551 178.892 176.300 0.068 0.000 1.065 210 M CA 1.438 56.766 55.300 0.048 0.000 1.122 210 M CB -0.380 32.245 32.600 0.042 0.000 1.365 210 M HN 0.336 nan 8.290 nan 0.000 0.411 211 R N 0.736 121.282 120.500 0.077 0.000 2.081 211 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 211 R C 2.175 178.535 176.300 0.100 0.000 1.131 211 R CA 1.528 57.686 56.100 0.098 0.000 0.960 211 R CB -0.260 30.104 30.300 0.106 0.000 0.856 211 R HN 0.341 nan 8.270 nan 0.000 0.436 212 A N 1.337 124.215 122.820 0.098 0.000 1.873 212 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 212 A C 2.159 179.818 177.584 0.125 0.000 1.193 212 A CA 1.784 53.892 52.037 0.119 0.000 0.629 212 A CB -0.630 18.467 19.000 0.161 0.000 0.826 212 A HN 0.381 nan 8.150 nan 0.000 0.447 213 I N -0.985 119.654 120.570 0.115 0.000 2.286 213 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 213 I C 2.401 178.615 176.117 0.162 0.000 1.115 213 I CA 1.194 62.567 61.300 0.122 0.000 1.392 213 I CB -0.226 37.821 38.000 0.078 0.000 1.065 213 I HN 0.428 nan 8.210 nan 0.000 0.418 214 L N 0.201 121.511 121.223 0.144 0.000 1.994 214 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 214 L C 2.399 179.424 176.870 0.257 0.000 1.071 214 L CA 1.827 56.786 54.840 0.199 0.000 0.745 214 L CB -0.498 41.647 42.059 0.143 0.000 0.892 214 L HN -0.016 nan 8.230 nan 0.000 0.431 215 V N 0.177 120.189 119.914 0.163 0.000 2.407 215 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 215 V C 2.420 178.582 176.094 0.113 0.000 1.055 215 V CA 2.022 64.390 62.300 0.112 0.000 1.049 215 V CB -0.856 30.999 31.823 0.052 0.000 0.662 215 V HN 0.629 nan 8.190 nan 0.000 0.455 216 D N -1.341 119.141 120.400 0.136 0.000 2.149 216 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 216 D C 2.012 178.417 176.300 0.175 0.000 0.972 216 D CA 1.227 55.300 54.000 0.121 0.000 0.835 216 D CB 0.000 40.872 40.800 0.120 0.000 0.966 216 D HN 0.584 nan 8.370 nan 0.000 0.476 217 W N 1.671 123.003 121.300 0.053 0.000 2.338 217 W HA -0.138 4.522 4.660 -0.000 0.000 0.304 217 W C 2.184 178.749 176.519 0.077 0.000 1.212 217 W CA 1.190 58.574 57.345 0.064 0.000 1.264 217 W CB -0.481 29.020 29.460 0.068 0.000 1.142 217 W HN -0.045 nan 8.180 nan 0.000 0.512 218 L N -0.423 120.829 121.223 0.049 0.000 2.093 218 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 218 L C 2.284 179.080 176.870 -0.123 0.000 1.085 218 L CA 1.020 55.785 54.840 -0.125 0.000 0.755 218 L CB -1.218 40.868 42.059 0.045 0.000 0.904 218 L HN -0.154 nan 8.230 nan 0.000 0.435 219 V N -0.324 119.559 119.914 -0.052 0.000 2.282 219 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 219 V C 2.554 178.608 176.094 -0.066 0.000 1.057 219 V CA 1.814 64.094 62.300 -0.034 0.000 1.032 219 V CB -0.489 31.336 31.823 0.004 0.000 0.645 219 V HN 0.447 nan 8.190 nan 0.000 0.447 220 E N -0.118 120.014 120.200 -0.112 0.000 2.106 220 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 220 E C 2.323 178.808 176.600 -0.192 0.000 0.984 220 E CA 1.100 57.422 56.400 -0.129 0.000 0.806 220 E CB -0.375 29.254 29.700 -0.119 0.000 0.750 220 E HN 0.500 nan 8.360 nan 0.000 0.458 221 V N 0.875 120.574 119.914 -0.359 0.000 2.392 221 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 221 V C 2.376 178.456 176.094 -0.023 0.000 1.059 221 V CA 2.054 64.201 62.300 -0.255 0.000 1.051 221 V CB -0.988 30.553 31.823 -0.469 0.000 0.658 221 V HN 0.327 nan 8.190 nan 0.000 0.455 222 G N -0.621 108.157 108.800 -0.037 0.000 2.402 222 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 222 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 222 G C 1.436 176.355 174.900 0.031 0.000 1.162 222 G CA 0.532 45.653 45.100 0.034 0.000 0.777 222 G HN 0.468 nan 8.290 nan 0.000 0.539 223 E N 0.716 120.912 120.200 -0.007 0.000 2.049 223 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 223 E C 2.268 178.831 176.600 -0.062 0.000 1.007 223 E CA 1.453 57.840 56.400 -0.022 0.000 0.809 223 E CB -0.445 29.238 29.700 -0.029 0.000 0.749 223 E HN 0.592 nan 8.360 nan 0.000 0.450 224 E N -0.476 119.658 120.200 -0.111 0.000 2.153 224 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 224 E C 1.102 177.446 176.600 -0.426 0.000 0.988 224 E CA 1.016 57.255 56.400 -0.269 0.000 0.811 224 E CB -0.122 29.379 29.700 -0.331 0.000 0.746 224 E HN 0.352 nan 8.360 nan 0.000 0.466 225 Y N -0.390 119.866 120.300 -0.074 0.000 2.481 225 Y HA 0.345 4.895 4.550 0.000 0.000 0.247 225 Y C -0.106 175.772 175.900 -0.038 0.000 1.151 225 Y CA -0.226 57.828 58.100 -0.076 0.000 1.238 225 Y CB 0.641 39.020 38.460 -0.135 0.000 1.179 225 Y HN -0.189 nan 8.280 nan 0.000 0.524 226 K N 1.006 121.442 120.400 0.060 0.000 3.162 226 K HA -0.187 4.133 4.320 -0.000 0.000 0.268 226 K C -0.866 175.781 176.600 0.079 0.000 1.062 226 K CA 0.166 56.481 56.287 0.047 0.000 0.769 226 K CB -1.771 30.743 32.500 0.022 0.000 1.274 226 K HN 0.313 nan 8.250 nan 0.000 0.478 227 L N 1.252 122.534 121.223 0.098 0.000 2.418 227 L HA 0.170 4.510 4.340 -0.000 0.000 0.265 227 L C 1.322 178.250 176.870 0.097 0.000 1.143 227 L CA -0.831 54.072 54.840 0.105 0.000 0.809 227 L CB 0.603 42.734 42.059 0.120 0.000 1.124 227 L HN 0.130 nan 8.230 nan 0.000 0.456 228 Q N 1.373 121.231 119.800 0.096 0.000 2.479 228 Q HA -0.041 4.299 4.340 -0.000 0.000 0.267 228 Q C 0.707 176.783 176.000 0.126 0.000 1.071 228 Q CA 0.147 56.011 55.803 0.102 0.000 0.935 228 Q CB 0.264 29.054 28.738 0.086 0.000 1.295 228 Q HN 0.475 nan 8.270 nan 0.000 0.476 229 N N 1.342 120.134 118.700 0.154 0.000 2.223 229 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 229 N C 1.426 177.068 175.510 0.221 0.000 1.016 229 N CA 1.038 54.211 53.050 0.204 0.000 0.863 229 N CB 0.008 38.646 38.487 0.250 0.000 0.983 229 N HN 0.548 nan 8.380 nan 0.000 0.429 230 E N 0.703 120.972 120.200 0.115 0.000 2.085 230 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 230 E C 1.477 178.137 176.600 0.100 0.000 0.994 230 E CA 1.495 57.936 56.400 0.068 0.000 0.801 230 E CB -0.460 29.260 29.700 0.034 0.000 0.743 230 E HN 0.229 nan 8.360 nan 0.000 0.453 231 T N 1.482 116.096 114.554 0.101 0.000 2.699 231 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 231 T C 1.730 176.451 174.700 0.035 0.000 1.036 231 T CA 1.369 63.517 62.100 0.079 0.000 1.147 231 T CB -0.356 68.573 68.868 0.102 0.000 0.862 231 T HN 0.203 nan 8.240 nan 0.000 0.446 232 L N -0.121 121.146 121.223 0.072 0.000 2.027 232 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 232 L C 2.462 179.309 176.870 -0.038 0.000 1.074 232 L CA 1.936 56.784 54.840 0.014 0.000 0.745 232 L CB -0.410 41.666 42.059 0.029 0.000 0.898 232 L HN 0.337 nan 8.230 nan 0.000 0.433 233 H N -0.341 118.692 119.070 -0.061 0.000 2.387 233 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 233 H C 2.248 177.470 175.328 -0.178 0.000 1.090 233 H CA 1.727 57.723 56.048 -0.086 0.000 1.332 233 H CB -0.086 29.643 29.762 -0.055 0.000 1.386 233 H HN 0.260 nan 8.280 nan 0.000 0.516 234 L N -0.443 120.703 121.223 -0.127 0.000 2.056 234 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 234 L C 2.691 179.026 176.870 -0.893 0.000 1.078 234 L CA 0.846 55.398 54.840 -0.481 0.000 0.749 234 L CB -0.511 41.288 42.059 -0.435 0.000 0.901 234 L HN 0.346 nan 8.230 nan 0.000 0.433 235 A N -0.271 122.217 122.820 -0.552 0.000 1.917 235 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 235 A C 2.297 179.732 177.584 -0.248 0.000 1.182 235 A CA 2.046 53.844 52.037 -0.398 0.000 0.633 235 A CB -0.881 18.035 19.000 -0.141 0.000 0.819 235 A HN 0.224 nan 8.150 nan 0.000 0.448 236 V N 1.207 121.015 119.914 -0.176 0.000 2.358 236 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 236 V C 2.519 178.583 176.094 -0.049 0.000 1.047 236 V CA 2.040 64.293 62.300 -0.077 0.000 1.035 236 V CB -1.008 30.770 31.823 -0.076 0.000 0.658 236 V HN 0.786 nan 8.190 nan 0.000 0.452 237 N N -0.088 118.548 118.700 -0.108 0.000 2.069 237 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 237 N C 1.981 177.547 175.510 0.094 0.000 1.031 237 N CA 1.910 54.949 53.050 -0.018 0.000 0.852 237 N CB -0.193 38.272 38.487 -0.037 0.000 1.018 237 N HN 0.477 nan 8.380 nan 0.000 0.423 238 Y N 1.384 121.668 120.300 -0.028 0.000 2.181 238 Y HA -0.056 4.494 4.550 0.000 0.000 0.288 238 Y C 2.534 178.428 175.900 -0.009 0.000 1.146 238 Y CA 0.286 58.361 58.100 -0.041 0.000 1.164 238 Y CB -0.917 37.494 38.460 -0.081 0.000 0.982 238 Y HN 0.054 nan 8.280 nan 0.000 0.515 239 I N 0.067 120.717 120.570 0.135 0.000 2.179 239 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 239 I C 1.997 178.160 176.117 0.076 0.000 1.088 239 I CA 1.714 63.070 61.300 0.092 0.000 1.357 239 I CB -0.342 37.698 38.000 0.067 0.000 1.051 239 I HN 0.093 nan 8.210 nan 0.000 0.409 240 D N 0.499 120.934 120.400 0.059 0.000 2.144 240 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 240 D C 2.355 178.552 176.300 -0.172 0.000 0.978 240 D CA 1.060 55.050 54.000 -0.015 0.000 0.833 240 D CB -0.208 40.687 40.800 0.158 0.000 0.961 240 D HN 0.277 nan 8.370 nan 0.000 0.470 241 R N -0.404 120.079 120.500 -0.028 0.000 2.096 241 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 241 R C 2.220 178.475 176.300 -0.075 0.000 1.127 241 R CA 0.691 56.765 56.100 -0.044 0.000 0.968 241 R CB -0.393 29.923 30.300 0.026 0.000 0.861 241 R HN 0.165 nan 8.270 nan 0.000 0.440 242 F N 1.189 121.050 119.950 -0.147 0.000 2.075 242 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 242 F C 1.776 177.455 175.800 -0.202 0.000 1.113 242 F CA 1.424 59.336 58.000 -0.146 0.000 1.218 242 F CB -0.068 38.870 39.000 -0.103 0.000 0.984 242 F HN -0.107 nan 8.300 nan 0.000 0.472 243 L N -0.597 120.547 121.223 -0.131 0.000 2.362 243 L HA -0.168 4.172 4.340 -0.000 0.000 0.219 243 L C 2.261 178.787 176.870 -0.573 0.000 1.134 243 L CA 0.785 55.436 54.840 -0.316 0.000 0.807 243 L CB -0.747 41.134 42.059 -0.297 0.000 0.927 243 L HN 0.109 nan 8.230 nan 0.000 0.447 244 S N -0.536 114.789 115.700 -0.627 0.000 2.447 244 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 244 S C 1.967 176.437 174.600 -0.216 0.000 1.006 244 S CA 1.423 59.390 58.200 -0.388 0.000 0.957 244 S CB 0.047 63.094 63.200 -0.255 0.000 0.773 244 S HN 0.636 nan 8.310 nan 0.000 0.507 245 S N -0.748 114.787 115.700 -0.274 0.000 2.549 245 S HA 0.380 4.850 4.470 -0.000 0.000 0.225 245 S C 0.294 174.724 174.600 -0.283 0.000 1.039 245 S CA -0.372 57.685 58.200 -0.238 0.000 0.942 245 S CB 0.225 63.292 63.200 -0.222 0.000 0.881 245 S HN 0.140 nan 8.310 nan 0.000 0.503 246 M N 2.657 122.014 119.600 -0.406 0.000 2.181 246 M HA 0.488 4.968 4.480 -0.000 0.000 0.323 246 M C -0.661 175.527 176.300 -0.186 0.000 1.004 246 M CA -0.341 54.734 55.300 -0.376 0.000 0.941 246 M CB 1.136 33.290 32.600 -0.744 0.000 1.579 246 M HN -0.036 nan 8.290 nan 0.000 0.427 247 S N 2.321 117.965 115.700 -0.094 0.000 2.546 247 S HA 0.351 4.821 4.470 -0.000 0.000 0.290 247 S C 0.079 174.688 174.600 0.014 0.000 1.290 247 S CA -0.354 57.834 58.200 -0.021 0.000 1.069 247 S CB 0.201 63.395 63.200 -0.011 0.000 0.846 247 S HN 0.499 nan 8.310 nan 0.000 0.495 248 V N 4.878 124.823 119.914 0.051 0.000 2.638 248 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 248 V C -0.469 175.663 176.094 0.063 0.000 1.052 248 V CA -0.966 61.382 62.300 0.080 0.000 0.885 248 V CB 1.774 33.677 31.823 0.134 0.000 0.999 248 V HN 0.566 nan 8.190 nan 0.000 0.424 249 L N 4.518 125.773 121.223 0.054 0.000 2.436 249 L HA 0.429 4.769 4.340 -0.000 0.000 0.265 249 L C 1.929 178.828 176.870 0.049 0.000 1.168 249 L CA 0.189 55.056 54.840 0.045 0.000 0.815 249 L CB 0.721 42.803 42.059 0.039 0.000 1.109 249 L HN 0.828 nan 8.230 nan 0.000 0.462 250 R N 1.147 121.672 120.500 0.041 0.000 2.120 250 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 250 R C 1.300 177.625 176.300 0.042 0.000 1.123 250 R CA 1.421 57.544 56.100 0.037 0.000 0.975 250 R CB -0.707 29.608 30.300 0.025 0.000 0.866 250 R HN 0.735 nan 8.270 nan 0.000 0.446 251 G N 0.713 109.542 108.800 0.047 0.000 2.848 251 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.208 251 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.208 251 G C 1.058 176.046 174.900 0.147 0.000 1.152 251 G CA -0.034 45.107 45.100 0.069 0.000 0.789 251 G HN 0.147 nan 8.290 nan 0.000 0.531 252 K N -0.308 120.153 120.400 0.102 0.000 2.373 252 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 252 K C 1.855 178.452 176.600 -0.005 0.000 1.054 252 K CA -0.412 55.909 56.287 0.056 0.000 1.065 252 K CB 0.212 32.721 32.500 0.016 0.000 0.886 252 K HN 0.278 nan 8.250 nan 0.000 0.546 253 L N 2.165 123.410 121.223 0.036 0.000 2.042 253 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 253 L C 2.343 179.208 176.870 -0.009 0.000 1.076 253 L CA 1.966 56.819 54.840 0.022 0.000 0.749 253 L CB -0.352 41.734 42.059 0.045 0.000 0.893 253 L HN 0.231 nan 8.230 nan 0.000 0.432 254 Q N -1.440 118.371 119.800 0.018 0.000 2.291 254 Q HA -0.193 4.147 4.340 -0.000 0.000 0.205 254 Q C 2.107 178.079 176.000 -0.047 0.000 0.970 254 Q CA 1.259 57.062 55.803 -0.000 0.000 0.876 254 Q CB -0.096 28.625 28.738 -0.029 0.000 0.935 254 Q HN 0.516 nan 8.270 nan 0.000 0.455 255 L N -0.335 120.688 121.223 -0.334 0.000 2.072 255 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 255 L C 2.061 178.703 176.870 -0.380 0.000 1.079 255 L CA 1.294 55.703 54.840 -0.718 0.000 0.752 255 L CB -0.590 40.818 42.059 -1.085 0.000 0.906 255 L HN 0.064 nan 8.230 nan 0.000 0.436 256 V N 0.166 119.896 119.914 -0.306 0.000 2.287 256 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 256 V C 2.617 178.582 176.094 -0.215 0.000 1.053 256 V CA 1.923 64.016 62.300 -0.345 0.000 1.027 256 V CB -1.694 29.951 31.823 -0.297 0.000 0.646 256 V HN 0.618 nan 8.190 nan 0.000 0.447 257 G N -0.935 107.819 108.800 -0.077 0.000 2.442 257 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 257 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 257 G C 1.696 176.645 174.900 0.081 0.000 1.141 257 G CA 1.560 46.691 45.100 0.050 0.000 0.763 257 G HN 0.476 nan 8.290 nan 0.000 0.554 258 T N 1.159 115.755 114.554 0.070 0.000 2.857 258 T HA 0.161 4.511 4.350 -0.000 0.000 0.266 258 T C 2.772 177.368 174.700 -0.174 0.000 1.048 258 T CA 1.247 63.403 62.100 0.094 0.000 1.139 258 T CB -0.185 68.786 68.868 0.171 0.000 0.874 258 T HN 0.352 nan 8.240 nan 0.000 0.455 259 A N 1.191 123.892 122.820 -0.199 0.000 1.968 259 A HA 0.355 4.675 4.320 -0.000 0.000 0.217 259 A C 2.578 180.033 177.584 -0.214 0.000 1.169 259 A CA 1.442 53.328 52.037 -0.252 0.000 0.638 259 A CB -0.871 17.973 19.000 -0.261 0.000 0.812 259 A HN 0.465 nan 8.150 nan 0.000 0.446 260 A N -0.817 121.916 122.820 -0.146 0.000 1.902 260 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 260 A C 2.156 179.744 177.584 0.005 0.000 1.181 260 A CA 2.169 54.207 52.037 0.001 0.000 0.623 260 A CB -0.467 18.548 19.000 0.025 0.000 0.818 260 A HN 0.487 nan 8.150 nan 0.000 0.443 261 M N -0.940 118.605 119.600 -0.090 0.000 2.099 261 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 261 M C 1.896 178.044 176.300 -0.253 0.000 1.067 261 M CA 1.441 56.682 55.300 -0.098 0.000 1.124 261 M CB -0.562 32.035 32.600 -0.005 0.000 1.353 261 M HN 0.373 nan 8.290 nan 0.000 0.410 262 L N -0.149 120.663 121.223 -0.686 0.000 2.013 262 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 262 L C 2.084 178.838 176.870 -0.193 0.000 1.073 262 L CA 2.026 56.438 54.840 -0.714 0.000 0.753 262 L CB -0.855 40.768 42.059 -0.727 0.000 0.890 262 L HN 0.409 nan 8.230 nan 0.000 0.432 263 L N -1.172 119.993 121.223 -0.096 0.000 2.072 263 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 263 L C 2.632 179.626 176.870 0.207 0.000 1.079 263 L CA 1.068 55.924 54.840 0.026 0.000 0.752 263 L CB -0.745 41.290 42.059 -0.040 0.000 0.906 263 L HN 0.378 nan 8.230 nan 0.000 0.436 264 A N -0.607 122.387 122.820 0.290 0.000 1.940 264 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 264 A C 2.474 180.191 177.584 0.222 0.000 1.176 264 A CA 2.209 54.407 52.037 0.269 0.000 0.631 264 A CB -0.624 18.383 19.000 0.011 0.000 0.814 264 A HN 0.409 nan 8.150 nan 0.000 0.446 265 S N -0.209 115.586 115.700 0.158 0.000 2.368 265 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 265 S C 1.914 176.605 174.600 0.151 0.000 1.030 265 S CA 1.664 59.964 58.200 0.167 0.000 0.999 265 S CB -0.245 63.090 63.200 0.225 0.000 0.844 265 S HN 0.655 nan 8.310 nan 0.000 0.459 266 K N 0.104 120.590 120.400 0.144 0.000 2.147 266 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 266 K C 1.801 178.475 176.600 0.124 0.000 1.049 266 K CA 1.151 57.507 56.287 0.116 0.000 0.936 266 K CB -0.238 32.322 32.500 0.100 0.000 0.722 266 K HN 0.318 nan 8.250 nan 0.000 0.446 267 F N 1.491 121.477 119.950 0.060 0.000 2.163 267 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 267 F C 2.208 178.032 175.800 0.041 0.000 1.094 267 F CA 1.477 59.514 58.000 0.062 0.000 1.290 267 F CB 0.280 39.351 39.000 0.117 0.000 1.017 267 F HN -0.079 nan 8.300 nan 0.000 0.483 268 E N -0.344 119.949 120.200 0.155 0.000 2.399 268 E HA 0.066 4.416 4.350 -0.000 0.000 0.205 268 E C 0.362 176.977 176.600 0.025 0.000 0.906 268 E CA 0.090 56.552 56.400 0.104 0.000 0.998 268 E CB 0.043 29.874 29.700 0.218 0.000 1.002 268 E HN 0.189 nan 8.360 nan 0.000 0.501 269 E N 0.210 120.433 120.200 0.038 0.000 2.345 269 E HA 0.135 4.485 4.350 -0.000 0.000 0.259 269 E C 1.246 177.804 176.600 -0.071 0.000 1.117 269 E CA -0.158 56.252 56.400 0.016 0.000 0.913 269 E CB 1.025 30.766 29.700 0.069 0.000 1.057 269 E HN 0.156 nan 8.360 nan 0.000 0.432 270 I N 0.070 120.574 120.570 -0.110 0.000 2.277 270 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 270 I C 0.187 175.954 176.117 -0.584 0.000 1.094 270 I CA 1.107 62.209 61.300 -0.330 0.000 1.393 270 I CB 0.078 37.890 38.000 -0.313 0.000 1.078 270 I HN 0.320 nan 8.210 nan 0.000 0.417 271 Y N 1.545 121.861 120.300 0.026 0.000 2.329 271 Y HA 0.401 4.951 4.550 -0.000 0.000 0.328 271 Y C -2.314 173.615 175.900 0.049 0.000 0.992 271 Y CA -3.066 55.053 58.100 0.032 0.000 1.151 271 Y CB 0.479 38.954 38.460 0.025 0.000 1.150 271 Y HN -0.095 nan 8.280 nan 0.000 0.450 272 P HA 0.248 nan 4.420 nan 0.000 0.274 272 P C -2.560 174.828 177.300 0.146 0.000 1.237 272 P CA -1.428 61.773 63.100 0.168 0.000 0.793 272 P CB 0.390 32.193 31.700 0.172 0.000 0.977 273 P HA 0.114 nan 4.420 nan 0.000 0.268 273 P C -0.134 177.189 177.300 0.038 0.000 1.208 273 P CA 0.131 63.172 63.100 -0.099 0.000 0.777 273 P CB 0.318 31.624 31.700 -0.657 0.000 0.875 274 E N 0.060 120.259 120.200 -0.002 0.000 2.398 274 E HA -0.006 4.344 4.350 -0.000 0.000 0.263 274 E C 1.219 177.919 176.600 0.166 0.000 1.046 274 E CA -0.429 56.017 56.400 0.076 0.000 0.908 274 E CB 0.411 30.137 29.700 0.042 0.000 0.963 274 E HN 0.113 nan 8.360 nan 0.000 0.431 275 V N 2.639 122.682 119.914 0.216 0.000 2.317 275 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 275 V C 2.102 178.328 176.094 0.220 0.000 1.065 275 V CA 2.332 64.788 62.300 0.260 0.000 1.049 275 V CB -0.963 30.947 31.823 0.145 0.000 0.651 275 V HN 0.871 nan 8.190 nan 0.000 0.450 276 A N -0.190 122.712 122.820 0.137 0.000 1.917 276 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 276 A C 2.210 179.876 177.584 0.137 0.000 1.182 276 A CA 2.008 54.119 52.037 0.124 0.000 0.633 276 A CB -0.494 18.553 19.000 0.078 0.000 0.819 276 A HN 0.552 nan 8.150 nan 0.000 0.448 277 E N -0.935 119.286 120.200 0.035 0.000 2.153 277 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 277 E C 1.660 178.222 176.600 -0.063 0.000 0.988 277 E CA 0.981 57.346 56.400 -0.058 0.000 0.811 277 E CB -0.411 29.042 29.700 -0.412 0.000 0.746 277 E HN 0.720 nan 8.360 nan 0.000 0.466 278 F N 0.155 120.112 119.950 0.011 0.000 2.293 278 F HA -0.097 4.430 4.527 0.000 0.000 0.297 278 F C 2.375 178.275 175.800 0.166 0.000 1.089 278 F CA 0.381 58.409 58.000 0.048 0.000 1.377 278 F CB -0.436 38.574 39.000 0.016 0.000 1.051 278 F HN -0.164 nan 8.300 nan 0.000 0.511 279 V N -0.722 119.391 119.914 0.331 0.000 2.261 279 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 279 V C 2.099 178.340 176.094 0.244 0.000 1.047 279 V CA 2.011 64.472 62.300 0.268 0.000 1.015 279 V CB -0.996 30.953 31.823 0.211 0.000 0.642 279 V HN 0.360 nan 8.190 nan 0.000 0.446 280 Y N 0.510 120.896 120.300 0.143 0.000 2.062 280 Y HA -0.326 4.224 4.550 -0.000 0.000 0.276 280 Y C 2.208 178.216 175.900 0.180 0.000 1.189 280 Y CA 2.309 60.489 58.100 0.134 0.000 1.130 280 Y CB -0.349 38.182 38.460 0.118 0.000 0.959 280 Y HN 0.218 nan 8.280 nan 0.000 0.499 281 I N 0.044 120.751 120.570 0.227 0.000 2.916 281 I HA -0.192 3.978 4.170 -0.000 0.000 0.267 281 I C 1.948 178.263 176.117 0.329 0.000 1.263 281 I CA 1.682 63.117 61.300 0.225 0.000 1.471 281 I CB -0.237 37.993 38.000 0.383 0.000 1.089 281 I HN 0.530 nan 8.210 nan 0.000 0.468 282 T N -3.633 111.093 114.554 0.287 0.000 3.107 282 T HA 0.048 4.398 4.350 -0.000 0.000 0.249 282 T C 0.808 175.495 174.700 -0.020 0.000 1.096 282 T CA 0.263 62.473 62.100 0.183 0.000 1.012 282 T CB -0.098 68.859 68.868 0.149 0.000 0.977 282 T HN 0.338 nan 8.240 nan 0.000 0.527 283 D N 1.846 122.198 120.400 -0.080 0.000 2.846 283 D HA -0.125 4.515 4.640 -0.000 0.000 0.231 283 D C -0.611 175.628 176.300 -0.102 0.000 1.102 283 D CA 0.801 54.721 54.000 -0.134 0.000 0.744 283 D CB -1.965 38.770 40.800 -0.109 0.000 1.092 283 D HN 0.571 nan 8.370 nan 0.000 0.437 284 D N -0.984 119.382 120.400 -0.056 0.000 2.713 284 D HA -0.216 4.424 4.640 -0.000 0.000 0.231 284 D C 1.134 177.368 176.300 -0.110 0.000 1.173 284 D CA 1.354 55.337 54.000 -0.028 0.000 0.628 284 D CB -1.171 39.629 40.800 -0.001 0.000 1.033 284 D HN 0.439 nan 8.370 nan 0.000 0.419 285 T N -1.386 113.035 114.554 -0.221 0.000 2.867 285 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 285 T C 0.663 174.975 174.700 -0.647 0.000 1.057 285 T CA 1.224 63.014 62.100 -0.516 0.000 1.136 285 T CB 0.082 68.467 68.868 -0.806 0.000 0.874 285 T HN 0.304 nan 8.240 nan 0.000 0.466 286 Y N 0.295 120.599 120.300 0.007 0.000 2.605 286 Y HA 0.498 5.048 4.550 -0.000 0.000 0.343 286 Y C 0.561 176.479 175.900 0.030 0.000 1.036 286 Y CA -1.832 56.275 58.100 0.011 0.000 1.065 286 Y CB 0.905 39.369 38.460 0.008 0.000 1.288 286 Y HN -0.119 nan 8.280 nan 0.000 0.481 287 T N -2.744 111.928 114.554 0.197 0.000 2.912 287 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 287 T C 1.019 175.793 174.700 0.125 0.000 0.989 287 T CA -0.793 61.384 62.100 0.128 0.000 0.995 287 T CB 1.606 70.527 68.868 0.088 0.000 1.077 287 T HN 0.691 nan 8.240 nan 0.000 0.531 288 K N 0.655 121.116 120.400 0.102 0.000 2.059 288 K HA -0.170 4.149 4.320 -0.000 0.000 0.212 288 K C 2.251 178.887 176.600 0.061 0.000 1.050 288 K CA 1.558 57.898 56.287 0.088 0.000 0.927 288 K CB -0.235 32.311 32.500 0.077 0.000 0.714 288 K HN 0.545 nan 8.250 nan 0.000 0.447 289 K N 0.768 121.199 120.400 0.051 0.000 2.032 289 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 289 K C 2.156 178.767 176.600 0.019 0.000 1.048 289 K CA 1.944 58.249 56.287 0.031 0.000 0.927 289 K CB -0.159 32.358 32.500 0.028 0.000 0.712 289 K HN 0.402 nan 8.250 nan 0.000 0.441 290 Q N -0.011 119.809 119.800 0.033 0.000 2.061 290 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 290 Q C 2.129 178.103 176.000 -0.043 0.000 0.984 290 Q CA 1.734 57.539 55.803 0.004 0.000 0.846 290 Q CB -0.055 28.709 28.738 0.045 0.000 0.902 290 Q HN 0.102 nan 8.270 nan 0.000 0.421 291 V N 0.543 120.447 119.914 -0.017 0.000 2.343 291 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 291 V C 2.043 178.104 176.094 -0.055 0.000 1.051 291 V CA 1.198 63.467 62.300 -0.052 0.000 1.036 291 V CB -0.388 31.440 31.823 0.009 0.000 0.654 291 V HN 0.294 nan 8.190 nan 0.000 0.451 292 L N -0.322 120.891 121.223 -0.017 0.000 2.109 292 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 292 L C 2.572 179.440 176.870 -0.005 0.000 1.086 292 L CA 1.617 56.454 54.840 -0.005 0.000 0.760 292 L CB -1.093 40.976 42.059 0.016 0.000 0.910 292 L HN 0.264 nan 8.230 nan 0.000 0.437 293 R N -1.458 119.028 120.500 -0.023 0.000 2.081 293 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 293 R C 2.111 178.395 176.300 -0.026 0.000 1.131 293 R CA 1.400 57.480 56.100 -0.033 0.000 0.960 293 R CB -0.532 29.741 30.300 -0.046 0.000 0.856 293 R HN 0.239 nan 8.270 nan 0.000 0.436 294 M N 1.642 121.197 119.600 -0.075 0.000 2.108 294 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 294 M C 2.097 178.314 176.300 -0.139 0.000 1.066 294 M CA 1.755 56.976 55.300 -0.132 0.000 1.107 294 M CB -0.383 32.083 32.600 -0.224 0.000 1.356 294 M HN 0.136 nan 8.290 nan 0.000 0.406 295 E N -1.397 118.732 120.200 -0.119 0.000 2.058 295 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 295 E C 2.203 178.745 176.600 -0.097 0.000 0.997 295 E CA 1.613 57.935 56.400 -0.130 0.000 0.801 295 E CB -0.582 29.058 29.700 -0.101 0.000 0.746 295 E HN 0.709 nan 8.360 nan 0.000 0.450 296 H N 0.363 119.361 119.070 -0.119 0.000 2.319 296 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 296 H C 2.296 177.559 175.328 -0.109 0.000 1.092 296 H CA 1.745 57.732 56.048 -0.102 0.000 1.302 296 H CB -0.085 29.651 29.762 -0.043 0.000 1.373 296 H HN 0.297 nan 8.280 nan 0.000 0.497 297 L N 0.582 121.873 121.223 0.113 0.000 2.046 297 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 297 L C 2.701 179.624 176.870 0.087 0.000 1.077 297 L CA 1.130 56.037 54.840 0.111 0.000 0.747 297 L CB -0.837 41.305 42.059 0.138 0.000 0.896 297 L HN 0.052 nan 8.230 nan 0.000 0.432 298 V N -0.455 119.435 119.914 -0.039 0.000 2.332 298 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 298 V C 2.582 178.569 176.094 -0.178 0.000 1.055 298 V CA 2.058 64.315 62.300 -0.072 0.000 1.038 298 V CB -0.577 31.064 31.823 -0.303 0.000 0.651 298 V HN 0.426 nan 8.190 nan 0.000 0.450 299 L N -0.136 120.873 121.223 -0.357 0.000 2.046 299 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 299 L C 2.632 179.118 176.870 -0.639 0.000 1.077 299 L CA 2.154 56.578 54.840 -0.693 0.000 0.747 299 L CB -0.520 40.930 42.059 -1.015 0.000 0.896 299 L HN 0.365 nan 8.230 nan 0.000 0.432 300 K N -0.139 120.032 120.400 -0.382 0.000 2.026 300 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 300 K C 1.935 178.482 176.600 -0.089 0.000 1.048 300 K CA 1.636 57.824 56.287 -0.165 0.000 0.929 300 K CB -0.067 32.411 32.500 -0.037 0.000 0.713 300 K HN 0.081 nan 8.250 nan 0.000 0.439 301 V N 1.847 121.728 119.914 -0.055 0.000 2.427 301 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 301 V C 2.115 178.165 176.094 -0.073 0.000 1.051 301 V CA 1.400 63.665 62.300 -0.057 0.000 1.048 301 V CB -0.291 31.489 31.823 -0.072 0.000 0.666 301 V HN 0.345 nan 8.190 nan 0.000 0.456 302 L N 0.982 122.146 121.223 -0.099 0.000 2.610 302 L HA 0.017 4.357 4.340 -0.000 0.000 0.232 302 L C 1.404 178.214 176.870 -0.099 0.000 1.149 302 L CA 0.851 55.617 54.840 -0.124 0.000 0.872 302 L CB -1.316 40.605 42.059 -0.230 0.000 0.992 302 L HN 0.699 nan 8.230 nan 0.000 0.447 303 T N -3.881 110.635 114.554 -0.063 0.000 3.760 303 T HA -0.338 4.012 4.350 -0.000 0.000 0.366 303 T C 0.419 175.226 174.700 0.180 0.000 0.761 303 T CA 0.715 62.855 62.100 0.066 0.000 1.887 303 T CB -2.736 66.165 68.868 0.056 0.000 1.811 303 T HN 0.387 nan 8.240 nan 0.000 0.749 304 F N -1.195 118.687 119.950 -0.113 0.000 3.048 304 F HA -0.163 4.363 4.527 -0.000 0.000 0.287 304 F C 0.517 176.244 175.800 -0.122 0.000 0.796 304 F CA 1.226 59.154 58.000 -0.121 0.000 1.111 304 F CB -1.468 37.483 39.000 -0.082 0.000 1.320 304 F HN 0.493 nan 8.300 nan 0.000 0.430 305 D N 1.806 122.191 120.400 -0.024 0.000 2.468 305 D HA 0.374 5.014 4.640 -0.000 0.000 0.218 305 D C 1.079 177.282 176.300 -0.161 0.000 1.155 305 D CA -0.077 53.896 54.000 -0.046 0.000 0.924 305 D CB 0.527 41.316 40.800 -0.018 0.000 1.029 305 D HN 0.311 nan 8.370 nan 0.000 0.515 306 L N 0.439 121.529 121.223 -0.222 0.000 2.638 306 L HA 0.227 4.567 4.340 -0.000 0.000 0.232 306 L C 1.358 177.904 176.870 -0.541 0.000 1.099 306 L CA 0.027 54.596 54.840 -0.453 0.000 0.883 306 L CB 0.390 42.089 42.059 -0.601 0.000 1.136 306 L HN 0.178 nan 8.230 nan 0.000 0.492 307 A N 1.344 123.969 122.820 -0.325 0.000 3.168 307 A HA 0.625 4.945 4.320 -0.000 0.000 0.260 307 A C 0.693 178.240 177.584 -0.062 0.000 1.598 307 A CA -0.230 51.688 52.037 -0.199 0.000 1.285 307 A CB -0.651 18.443 19.000 0.158 0.000 1.149 307 A HN 0.199 nan 8.150 nan 0.000 0.630 308 A N 1.666 124.450 122.820 -0.061 0.000 2.354 308 A HA 0.646 4.966 4.320 -0.000 0.000 0.269 308 A C -2.597 174.978 177.584 -0.014 0.000 1.109 308 A CA -1.471 50.561 52.037 -0.009 0.000 0.800 308 A CB -0.026 18.998 19.000 0.041 0.000 1.045 308 A HN 0.414 nan 8.150 nan 0.000 0.489 309 P HA 0.270 nan 4.420 nan 0.000 0.271 309 P C -0.041 177.290 177.300 0.052 0.000 1.216 309 P CA 0.231 63.322 63.100 -0.014 0.000 0.771 309 P CB 0.985 32.720 31.700 0.058 0.000 0.864 310 T N -1.683 112.875 114.554 0.007 0.000 2.930 310 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 310 T C 1.073 175.817 174.700 0.074 0.000 1.052 310 T CA -0.755 61.373 62.100 0.047 0.000 1.017 310 T CB 0.589 69.444 68.868 -0.022 0.000 1.137 310 T HN -0.043 nan 8.240 nan 0.000 0.511 311 V N 1.550 121.524 119.914 0.100 0.000 2.380 311 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 311 V C 2.814 178.821 176.094 -0.145 0.000 1.063 311 V CA 2.541 64.871 62.300 0.051 0.000 1.055 311 V CB -1.260 30.624 31.823 0.103 0.000 0.657 311 V HN 0.989 nan 8.190 nan 0.000 0.455 312 N N -0.112 118.349 118.700 -0.399 0.000 2.120 312 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 312 N C 1.909 177.210 175.510 -0.348 0.000 1.024 312 N CA 1.738 54.505 53.050 -0.472 0.000 0.852 312 N CB -0.157 37.907 38.487 -0.705 0.000 1.003 312 N HN 0.602 nan 8.380 nan 0.000 0.424 313 Q N -1.266 118.348 119.800 -0.309 0.000 2.046 313 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 313 Q C 1.733 177.444 176.000 -0.481 0.000 0.975 313 Q CA 1.414 57.003 55.803 -0.358 0.000 0.836 313 Q CB -0.213 28.301 28.738 -0.373 0.000 0.896 313 Q HN 0.405 nan 8.270 nan 0.000 0.428 314 F N 0.656 120.383 119.950 -0.372 0.000 2.171 314 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 314 F C 2.045 177.230 175.800 -1.026 0.000 1.090 314 F CA 0.925 58.545 58.000 -0.633 0.000 1.293 314 F CB -0.312 38.346 39.000 -0.570 0.000 1.013 314 F HN 0.020 nan 8.300 nan 0.000 0.486 315 L N -0.656 120.178 121.223 -0.649 0.000 1.989 315 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 315 L C 2.451 178.587 176.870 -1.223 0.000 1.071 315 L CA 1.861 56.150 54.840 -0.919 0.000 0.749 315 L CB -1.198 40.405 42.059 -0.759 0.000 0.890 315 L HN 0.126 nan 8.230 nan 0.000 0.431 316 T N -0.886 113.181 114.554 -0.811 0.000 2.685 316 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 316 T C 1.868 176.370 174.700 -0.330 0.000 1.034 316 T CA 1.588 63.385 62.100 -0.505 0.000 1.149 316 T CB -0.228 68.491 68.868 -0.248 0.000 0.860 316 T HN 0.405 nan 8.240 nan 0.000 0.449 317 Q N -0.601 119.011 119.800 -0.314 0.000 2.079 317 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 317 Q C 2.230 178.238 176.000 0.013 0.000 0.974 317 Q CA 1.209 56.933 55.803 -0.132 0.000 0.840 317 Q CB -0.232 28.457 28.738 -0.081 0.000 0.898 317 Q HN 0.562 nan 8.270 nan 0.000 0.430 318 Y N -0.377 119.762 120.300 -0.268 0.000 2.224 318 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 318 Y C 2.038 177.777 175.900 -0.269 0.000 1.146 318 Y CA 0.315 58.192 58.100 -0.371 0.000 1.182 318 Y CB -0.750 37.336 38.460 -0.624 0.000 0.983 318 Y HN 0.112 nan 8.280 nan 0.000 0.524 319 F N -0.211 119.612 119.950 -0.212 0.000 2.287 319 F HA -0.201 4.326 4.527 0.000 0.000 0.301 319 F C 2.079 177.907 175.800 0.048 0.000 1.069 319 F CA 0.509 58.459 58.000 -0.083 0.000 1.372 319 F CB -1.400 37.589 39.000 -0.018 0.000 1.056 319 F HN 0.085 nan 8.300 nan 0.000 0.523 320 L N -1.242 120.115 121.223 0.223 0.000 2.376 320 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 320 L C 1.578 178.454 176.870 0.009 0.000 1.133 320 L CA 0.839 55.727 54.840 0.080 0.000 0.816 320 L CB -0.606 41.420 42.059 -0.054 0.000 0.933 320 L HN 0.219 nan 8.230 nan 0.000 0.449 321 H N -0.349 118.760 119.070 0.064 0.000 2.537 321 H HA 0.210 4.766 4.556 -0.000 0.000 0.295 321 H C 0.267 175.676 175.328 0.136 0.000 1.054 321 H CA -0.186 55.891 56.048 0.049 0.000 1.156 321 H CB 0.418 30.166 29.762 -0.024 0.000 1.468 321 H HN 0.446 nan 8.280 nan 0.000 0.551 322 Q N 1.872 121.829 119.800 0.262 0.000 2.312 322 Q HA 0.129 4.469 4.340 -0.000 0.000 0.236 322 Q C 0.184 176.240 176.000 0.092 0.000 0.965 322 Q CA -0.207 55.731 55.803 0.224 0.000 0.894 322 Q CB 1.011 29.877 28.738 0.213 0.000 1.225 322 Q HN 0.392 nan 8.270 nan 0.000 0.478 323 Q N 1.325 121.158 119.800 0.055 0.000 2.444 323 Q HA 0.405 4.745 4.340 -0.000 0.000 0.239 323 Q C -2.883 173.117 176.000 0.001 0.000 0.853 323 Q CA -1.650 54.164 55.803 0.018 0.000 0.856 323 Q CB 1.275 30.017 28.738 0.008 0.000 1.413 323 Q HN 0.428 nan 8.270 nan 0.000 0.437 324 P HA 0.504 nan 4.420 nan 0.000 0.297 324 P C -0.464 176.838 177.300 0.004 0.000 1.307 324 P CA -0.462 62.637 63.100 -0.000 0.000 0.773 324 P CB 0.555 32.249 31.700 -0.010 0.000 1.265 325 A N 1.106 123.929 122.820 0.004 0.000 2.540 325 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 325 A C 0.408 177.968 177.584 -0.040 0.000 1.061 325 A CA 0.135 52.168 52.037 -0.007 0.000 0.758 325 A CB -0.783 18.214 19.000 -0.004 0.000 0.991 325 A HN 0.597 nan 8.150 nan 0.000 0.502 326 N N 1.587 120.245 118.700 -0.069 0.000 2.504 326 N HA 0.170 4.910 4.740 -0.000 0.000 0.280 326 N C 0.579 176.003 175.510 -0.143 0.000 1.052 326 N CA -0.513 52.480 53.050 -0.096 0.000 0.887 326 N CB 1.369 39.808 38.487 -0.080 0.000 1.323 326 N HN 0.555 nan 8.380 nan 0.000 0.509 327 C N 2.874 122.067 119.300 -0.179 0.000 2.403 327 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 327 C C 2.343 177.181 174.990 -0.253 0.000 1.248 327 C CA 0.700 59.565 59.018 -0.256 0.000 1.762 327 C CB -0.444 27.005 27.740 -0.485 0.000 2.014 327 C HN 0.701 nan 8.230 nan 0.000 0.486 328 K N 0.708 120.972 120.400 -0.226 0.000 2.007 328 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 328 K C 1.947 178.535 176.600 -0.021 0.000 1.047 328 K CA 0.987 57.219 56.287 -0.092 0.000 0.937 328 K CB -0.511 31.945 32.500 -0.074 0.000 0.718 328 K HN 0.273 nan 8.250 nan 0.000 0.438 329 V N 1.635 121.518 119.914 -0.052 0.000 2.324 329 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 329 V C 1.960 178.035 176.094 -0.031 0.000 1.060 329 V CA 1.989 64.274 62.300 -0.026 0.000 1.042 329 V CB -0.405 31.391 31.823 -0.045 0.000 0.650 329 V HN 0.366 nan 8.190 nan 0.000 0.450 330 E N -0.565 119.532 120.200 -0.171 0.000 2.076 330 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 330 E C 2.447 179.097 176.600 0.084 0.000 0.979 330 E CA 1.187 57.343 56.400 -0.406 0.000 0.807 330 E CB -0.132 29.221 29.700 -0.579 0.000 0.761 330 E HN 0.480 nan 8.360 nan 0.000 0.454 331 S N 0.881 116.695 115.700 0.190 0.000 2.383 331 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 331 S C 1.830 176.595 174.600 0.276 0.000 1.026 331 S CA 0.602 59.031 58.200 0.383 0.000 0.981 331 S CB -0.081 63.416 63.200 0.495 0.000 0.818 331 S HN 0.130 nan 8.310 nan 0.000 0.472 332 L N 1.734 123.061 121.223 0.173 0.000 2.072 332 L HA 0.162 4.502 4.340 -0.000 0.000 0.205 332 L C 2.318 179.261 176.870 0.123 0.000 1.079 332 L CA 1.722 56.629 54.840 0.112 0.000 0.752 332 L CB -1.079 41.026 42.059 0.077 0.000 0.906 332 L HN 0.217 nan 8.230 nan 0.000 0.436 333 A N -0.498 122.448 122.820 0.210 0.000 1.883 333 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 333 A C 2.219 179.936 177.584 0.222 0.000 1.186 333 A CA 2.228 54.444 52.037 0.299 0.000 0.624 333 A CB -0.564 18.813 19.000 0.628 0.000 0.822 333 A HN 0.479 nan 8.150 nan 0.000 0.444 334 M N -1.770 117.995 119.600 0.277 0.000 2.117 334 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 334 M C 2.142 178.384 176.300 -0.097 0.000 1.065 334 M CA 1.309 56.719 55.300 0.184 0.000 1.114 334 M CB -1.405 31.408 32.600 0.354 0.000 1.361 334 M HN 0.547 nan 8.290 nan 0.000 0.408 335 F N 1.663 121.268 119.950 -0.575 0.000 2.065 335 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 335 F C 2.110 177.601 175.800 -0.515 0.000 1.112 335 F CA 1.644 59.026 58.000 -1.030 0.000 1.212 335 F CB -0.713 37.757 39.000 -0.884 0.000 0.975 335 F HN 0.012 nan 8.300 nan 0.000 0.476 336 L N -0.178 120.756 121.223 -0.480 0.000 2.042 336 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 336 L C 2.751 179.376 176.870 -0.408 0.000 1.076 336 L CA 1.455 55.979 54.840 -0.526 0.000 0.749 336 L CB -1.574 40.304 42.059 -0.302 0.000 0.893 336 L HN 0.374 nan 8.230 nan 0.000 0.432 337 G N -0.915 107.748 108.800 -0.228 0.000 2.448 337 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 337 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 337 G C 1.415 176.227 174.900 -0.147 0.000 1.135 337 G CA 0.183 45.199 45.100 -0.139 0.000 0.784 337 G HN 0.379 nan 8.290 nan 0.000 0.543 338 E N 0.016 120.105 120.200 -0.185 0.000 2.110 338 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 338 E C 2.478 178.876 176.600 -0.336 0.000 0.988 338 E CA 0.457 56.712 56.400 -0.243 0.000 0.804 338 E CB -0.154 29.464 29.700 -0.137 0.000 0.745 338 E HN 0.391 nan 8.360 nan 0.000 0.458 339 L N 1.014 121.955 121.223 -0.469 0.000 2.141 339 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 339 L C 2.692 179.327 176.870 -0.391 0.000 1.094 339 L CA 1.167 55.731 54.840 -0.459 0.000 0.763 339 L CB -0.461 41.257 42.059 -0.570 0.000 0.908 339 L HN 0.186 nan 8.230 nan 0.000 0.437 340 S N -0.026 115.370 115.700 -0.507 0.000 2.442 340 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 340 S C 1.850 176.276 174.600 -0.291 0.000 1.007 340 S CA 0.815 58.579 58.200 -0.727 0.000 0.965 340 S CB -0.548 62.178 63.200 -0.790 0.000 0.773 340 S HN 0.415 nan 8.310 nan 0.000 0.504 341 L N 0.524 121.612 121.223 -0.225 0.000 2.217 341 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 341 L C 2.388 179.229 176.870 -0.049 0.000 1.107 341 L CA 0.514 55.276 54.840 -0.131 0.000 0.783 341 L CB -0.547 41.382 42.059 -0.218 0.000 0.919 341 L HN 0.295 nan 8.230 nan 0.000 0.442 342 I N -0.355 120.175 120.570 -0.067 0.000 2.252 342 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 342 I C 0.425 176.587 176.117 0.076 0.000 1.102 342 I CA 1.315 62.606 61.300 -0.015 0.000 1.385 342 I CB -0.700 37.236 38.000 -0.107 0.000 1.064 342 I HN 0.229 nan 8.210 nan 0.000 0.414 343 D N 1.417 121.901 120.400 0.140 0.000 2.454 343 D HA 0.358 4.998 4.640 -0.000 0.000 0.225 343 D C 1.067 177.476 176.300 0.182 0.000 1.081 343 D CA -0.007 54.110 54.000 0.195 0.000 0.864 343 D CB 1.925 42.885 40.800 0.265 0.000 1.040 343 D HN 0.033 nan 8.370 nan 0.000 0.517 344 A N 2.297 125.166 122.820 0.082 0.000 2.015 344 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 344 A C 0.983 178.544 177.584 -0.038 0.000 1.163 344 A CA 0.944 52.998 52.037 0.029 0.000 0.646 344 A CB 0.106 19.076 19.000 -0.051 0.000 0.806 344 A HN 0.351 nan 8.150 nan 0.000 0.448 345 D N -0.854 119.510 120.400 -0.060 0.000 2.329 345 D HA 0.356 4.996 4.640 -0.000 0.000 0.232 345 D C -1.931 174.276 176.300 -0.154 0.000 1.088 345 D CA -2.026 51.903 54.000 -0.119 0.000 0.835 345 D CB 1.612 42.349 40.800 -0.106 0.000 1.078 345 D HN 0.082 nan 8.370 nan 0.000 0.495 346 P HA 0.028 nan 4.420 nan 0.000 0.261 346 P C 0.561 177.659 177.300 -0.336 0.000 1.268 346 P CA 0.113 62.998 63.100 -0.358 0.000 0.833 346 P CB 0.171 31.647 31.700 -0.374 0.000 1.231 347 Y N -0.447 119.876 120.300 0.038 0.000 2.561 347 Y HA -0.006 4.544 4.550 -0.000 0.000 0.291 347 Y C 2.094 178.017 175.900 0.038 0.000 1.141 347 Y CA 0.321 58.498 58.100 0.128 0.000 1.303 347 Y CB -0.859 37.675 38.460 0.123 0.000 1.015 347 Y HN -0.146 nan 8.280 nan 0.000 0.547 348 L N 0.508 121.764 121.223 0.056 0.000 2.265 348 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 348 L C 1.867 178.684 176.870 -0.088 0.000 1.117 348 L CA 1.361 56.208 54.840 0.012 0.000 0.782 348 L CB -0.739 41.314 42.059 -0.010 0.000 0.914 348 L HN 0.170 nan 8.230 nan 0.000 0.441 349 K N -1.458 118.779 120.400 -0.271 0.000 2.280 349 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 349 K C -0.296 176.051 176.600 -0.422 0.000 1.047 349 K CA 0.750 56.765 56.287 -0.454 0.000 0.942 349 K CB -0.112 31.919 32.500 -0.782 0.000 0.739 349 K HN 0.152 nan 8.250 nan 0.000 0.457 350 Y N 0.575 120.879 120.300 0.007 0.000 2.409 350 Y HA 0.302 4.852 4.550 0.000 0.000 0.339 350 Y C 0.439 176.339 175.900 -0.000 0.000 1.033 350 Y CA -1.239 56.856 58.100 -0.008 0.000 1.094 350 Y CB 0.922 39.395 38.460 0.021 0.000 1.210 350 Y HN -0.202 nan 8.280 nan 0.000 0.456 351 L N 4.874 126.172 121.223 0.125 0.000 2.467 351 L HA 0.107 4.447 4.340 -0.000 0.000 0.270 351 L C -1.308 175.582 176.870 0.033 0.000 1.205 351 L CA -1.452 53.421 54.840 0.055 0.000 0.828 351 L CB 0.526 42.592 42.059 0.011 0.000 1.101 351 L HN 0.474 nan 8.230 nan 0.000 0.479 352 P HA -0.192 nan 4.420 nan 0.000 0.216 352 P C 1.490 178.715 177.300 -0.125 0.000 1.150 352 P CA 1.483 64.607 63.100 0.039 0.000 0.843 352 P CB 0.078 31.885 31.700 0.178 0.000 0.787 353 S N -1.611 113.809 115.700 -0.466 0.000 2.402 353 S HA -0.083 4.386 4.470 -0.000 0.000 0.229 353 S C 1.969 176.566 174.600 -0.005 0.000 1.021 353 S CA 1.144 58.922 58.200 -0.704 0.000 0.974 353 S CB -1.596 61.032 63.200 -0.952 0.000 0.800 353 S HN -0.023 nan 8.310 nan 0.000 0.484 354 V N 2.267 122.141 119.914 -0.067 0.000 2.302 354 V HA -0.035 4.085 4.120 -0.000 0.000 0.243 354 V C 2.428 178.428 176.094 -0.156 0.000 1.036 354 V CA 1.513 63.695 62.300 -0.196 0.000 1.020 354 V CB -0.758 30.904 31.823 -0.267 0.000 0.657 354 V HN 0.441 nan 8.190 nan 0.000 0.453 355 I N 0.936 121.456 120.570 -0.084 0.000 2.194 355 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 355 I C 2.638 178.742 176.117 -0.021 0.000 1.093 355 I CA 1.807 63.062 61.300 -0.074 0.000 1.355 355 I CB -0.609 37.379 38.000 -0.020 0.000 1.046 355 I HN 0.308 nan 8.210 nan 0.000 0.413 356 A N 0.758 123.607 122.820 0.049 0.000 1.969 356 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 356 A C 2.438 180.246 177.584 0.373 0.000 1.169 356 A CA 1.727 53.848 52.037 0.139 0.000 0.635 356 A CB -1.295 17.710 19.000 0.009 0.000 0.810 356 A HN 0.474 nan 8.150 nan 0.000 0.445 357 G N -0.453 108.544 108.800 0.328 0.000 2.404 357 G HA2 0.035 3.995 3.960 -0.000 0.000 0.215 357 G HA3 0.035 3.995 3.960 -0.000 0.000 0.215 357 G C 1.744 176.537 174.900 -0.179 0.000 1.174 357 G CA 1.320 46.403 45.100 -0.028 0.000 0.780 357 G HN 0.750 nan 8.290 nan 0.000 0.537 358 A N 1.165 123.876 122.820 -0.181 0.000 1.902 358 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 358 A C 2.798 180.410 177.584 0.046 0.000 1.181 358 A CA 2.203 54.155 52.037 -0.142 0.000 0.623 358 A CB -0.750 18.130 19.000 -0.200 0.000 0.818 358 A HN 0.762 nan 8.150 nan 0.000 0.443 359 A N -1.320 121.556 122.820 0.093 0.000 1.933 359 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 359 A C 2.010 179.776 177.584 0.303 0.000 1.175 359 A CA 1.618 53.735 52.037 0.133 0.000 0.628 359 A CB -0.629 18.427 19.000 0.094 0.000 0.814 359 A HN 0.570 nan 8.150 nan 0.000 0.444 360 F N 0.140 120.249 119.950 0.266 0.000 2.084 360 F HA -0.070 4.457 4.527 -0.000 0.000 0.296 360 F C 2.116 178.124 175.800 0.346 0.000 1.111 360 F CA 1.691 59.934 58.000 0.405 0.000 1.224 360 F CB -1.141 38.246 39.000 0.645 0.000 0.991 360 F HN 0.500 nan 8.300 nan 0.000 0.471 361 H N -0.179 119.023 119.070 0.220 0.000 2.255 361 H HA -0.263 4.293 4.556 -0.000 0.000 0.290 361 H C 2.190 177.552 175.328 0.056 0.000 1.087 361 H CA 2.828 58.919 56.048 0.071 0.000 1.213 361 H CB -0.762 29.004 29.762 0.007 0.000 1.349 361 H HN 0.260 nan 8.280 nan 0.000 0.487 362 L N 0.269 121.572 121.223 0.134 0.000 2.127 362 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 362 L C 2.404 179.328 176.870 0.090 0.000 1.089 362 L CA 1.979 56.891 54.840 0.119 0.000 0.757 362 L CB -1.287 40.856 42.059 0.140 0.000 0.899 362 L HN 0.490 nan 8.230 nan 0.000 0.434 363 A N -1.378 121.481 122.820 0.066 0.000 1.897 363 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 363 A C 2.088 179.664 177.584 -0.014 0.000 1.181 363 A CA 1.215 53.288 52.037 0.059 0.000 0.620 363 A CB -0.665 18.412 19.000 0.129 0.000 0.821 363 A HN 0.350 nan 8.150 nan 0.000 0.443 364 L N -1.447 119.702 121.223 -0.124 0.000 1.989 364 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 364 L C 2.350 179.132 176.870 -0.146 0.000 1.071 364 L CA 2.100 56.819 54.840 -0.201 0.000 0.749 364 L CB -1.598 40.245 42.059 -0.361 0.000 0.890 364 L HN 0.600 nan 8.230 nan 0.000 0.431 365 Y N 0.452 120.578 120.300 -0.291 0.000 2.097 365 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 365 Y C 2.598 178.442 175.900 -0.092 0.000 1.152 365 Y CA 2.426 60.388 58.100 -0.231 0.000 1.136 365 Y CB -0.527 37.741 38.460 -0.320 0.000 0.975 365 Y HN 0.201 nan 8.280 nan 0.000 0.498 366 T N -0.722 113.831 114.554 -0.001 0.000 2.788 366 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 366 T C 1.933 176.590 174.700 -0.071 0.000 1.044 366 T CA 1.640 63.741 62.100 0.002 0.000 1.139 366 T CB -0.552 68.434 68.868 0.195 0.000 0.867 366 T HN 0.214 nan 8.240 nan 0.000 0.454 367 V N 1.290 121.162 119.914 -0.070 0.000 2.492 367 V HA 0.026 4.146 4.120 -0.000 0.000 0.241 367 V C 2.516 178.552 176.094 -0.096 0.000 1.041 367 V CA 1.732 63.996 62.300 -0.060 0.000 1.057 367 V CB -0.226 31.573 31.823 -0.039 0.000 0.711 367 V HN 0.672 nan 8.190 nan 0.000 0.468 368 T N -3.829 110.650 114.554 -0.125 0.000 3.058 368 T HA 0.360 4.710 4.350 -0.000 0.000 0.278 368 T C 1.459 176.065 174.700 -0.157 0.000 0.974 368 T CA 0.838 62.867 62.100 -0.119 0.000 0.893 368 T CB 0.853 69.665 68.868 -0.093 0.000 1.138 368 T HN 0.887 nan 8.240 nan 0.000 0.529 369 G N 1.733 110.381 108.800 -0.253 0.000 2.175 369 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 369 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 369 G C 0.040 174.855 174.900 -0.141 0.000 0.979 369 G CA 0.614 45.509 45.100 -0.341 0.000 0.663 369 G HN 0.722 nan 8.290 nan 0.000 0.533 370 Q N -0.144 119.593 119.800 -0.104 0.000 2.584 370 Q HA 0.589 4.929 4.340 -0.000 0.000 0.218 370 Q C 0.325 176.303 176.000 -0.036 0.000 1.079 370 Q CA 0.542 56.314 55.803 -0.053 0.000 1.008 370 Q CB 0.585 29.275 28.738 -0.081 0.000 1.267 370 Q HN 0.294 nan 8.270 nan 0.000 0.586 371 S N -0.893 114.811 115.700 0.007 0.000 2.634 371 S HA 0.232 4.702 4.470 -0.000 0.000 0.296 371 S C -1.385 173.328 174.600 0.188 0.000 1.104 371 S CA -0.808 57.456 58.200 0.105 0.000 0.920 371 S CB 0.783 64.160 63.200 0.295 0.000 1.111 371 S HN 0.622 nan 8.310 nan 0.000 0.493 372 W N 4.050 125.491 121.300 0.236 0.000 2.550 372 W HA -0.057 4.603 4.660 -0.000 0.000 0.349 372 W C -2.656 173.904 176.519 0.069 0.000 1.013 372 W CA -0.515 56.915 57.345 0.142 0.000 1.081 372 W CB -0.080 29.474 29.460 0.157 0.000 1.103 372 W HN 0.324 nan 8.180 nan 0.000 0.575 373 P HA -0.040 nan 4.420 nan 0.000 0.271 373 P C 0.429 177.519 177.300 -0.350 0.000 1.216 373 P CA 0.317 63.267 63.100 -0.251 0.000 0.776 373 P CB 0.804 32.406 31.700 -0.163 0.000 0.881 374 E N 1.718 121.819 120.200 -0.164 0.000 2.118 374 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 374 E C 1.677 178.189 176.600 -0.147 0.000 0.992 374 E CA 1.919 58.243 56.400 -0.128 0.000 0.804 374 E CB -0.345 29.325 29.700 -0.052 0.000 0.741 374 E HN 0.487 nan 8.360 nan 0.000 0.458 375 S N -0.271 115.363 115.700 -0.111 0.000 2.419 375 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 375 S C 1.914 176.383 174.600 -0.219 0.000 1.019 375 S CA 0.953 59.124 58.200 -0.047 0.000 0.982 375 S CB -0.299 62.993 63.200 0.154 0.000 0.789 375 S HN 0.283 nan 8.310 nan 0.000 0.490 376 L N 0.219 121.140 121.223 -0.504 0.000 2.249 376 L HA 0.201 4.541 4.340 -0.000 0.000 0.207 376 L C 2.428 178.994 176.870 -0.506 0.000 1.090 376 L CA 0.474 54.838 54.840 -0.793 0.000 0.802 376 L CB -0.441 40.791 42.059 -1.379 0.000 0.947 376 L HN 0.268 nan 8.230 nan 0.000 0.453 377 I N 0.006 120.330 120.570 -0.410 0.000 2.091 377 I HA -0.365 3.805 4.170 -0.000 0.000 0.239 377 I C 2.730 178.821 176.117 -0.044 0.000 1.061 377 I CA 1.481 62.745 61.300 -0.061 0.000 1.317 377 I CB -0.302 37.693 38.000 -0.008 0.000 1.031 377 I HN 0.171 nan 8.210 nan 0.000 0.401 378 R N 0.760 121.213 120.500 -0.078 0.000 2.080 378 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 378 R C 2.328 178.588 176.300 -0.068 0.000 1.137 378 R CA 1.718 57.788 56.100 -0.049 0.000 0.943 378 R CB -0.421 29.855 30.300 -0.041 0.000 0.846 378 R HN 0.280 nan 8.270 nan 0.000 0.431 379 K N -0.374 119.944 120.400 -0.136 0.000 2.057 379 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 379 K C 1.791 178.310 176.600 -0.136 0.000 1.049 379 K CA 1.906 58.098 56.287 -0.159 0.000 0.931 379 K CB 0.001 32.332 32.500 -0.282 0.000 0.714 379 K HN 0.417 nan 8.250 nan 0.000 0.440 380 T N -3.989 110.454 114.554 -0.185 0.000 3.044 380 T HA 0.167 4.517 4.350 -0.000 0.000 0.255 380 T C 1.415 175.924 174.700 -0.319 0.000 1.073 380 T CA 0.713 62.676 62.100 -0.228 0.000 1.125 380 T CB 0.222 68.899 68.868 -0.319 0.000 0.908 380 T HN 0.385 nan 8.240 nan 0.000 0.480 381 G N 0.784 109.516 108.800 -0.114 0.000 2.159 381 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.256 381 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.256 381 G C -0.338 174.666 174.900 0.172 0.000 0.977 381 G CA 0.106 45.208 45.100 0.004 0.000 0.652 381 G HN 0.588 nan 8.290 nan 0.000 0.531 382 Y N 2.218 122.620 120.300 0.171 0.000 2.385 382 Y HA 0.537 5.087 4.550 -0.000 0.000 0.341 382 Y C 1.323 177.379 175.900 0.261 0.000 0.965 382 Y CA -1.113 57.082 58.100 0.159 0.000 1.180 382 Y CB 0.364 38.896 38.460 0.120 0.000 1.139 382 Y HN 0.310 nan 8.280 nan 0.000 0.502 383 T N -0.283 114.440 114.554 0.281 0.000 2.926 383 T HA 0.047 4.397 4.350 -0.000 0.000 0.307 383 T C 1.344 176.098 174.700 0.090 0.000 1.059 383 T CA -0.681 61.542 62.100 0.204 0.000 1.122 383 T CB 0.856 69.784 68.868 0.100 0.000 0.972 383 T HN 0.577 nan 8.240 nan 0.000 0.545 384 L N 0.888 122.178 121.223 0.111 0.000 2.137 384 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 384 L C 2.504 179.255 176.870 -0.198 0.000 1.085 384 L CA 2.081 56.841 54.840 -0.133 0.000 0.760 384 L CB -1.076 40.942 42.059 -0.069 0.000 0.893 384 L HN 0.941 nan 8.230 nan 0.000 0.434 385 E N -0.629 119.513 120.200 -0.096 0.000 2.047 385 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 385 E C 2.372 178.899 176.600 -0.122 0.000 0.987 385 E CA 1.491 57.833 56.400 -0.096 0.000 0.799 385 E CB -0.333 29.342 29.700 -0.042 0.000 0.752 385 E HN 0.687 nan 8.360 nan 0.000 0.449 386 S N -0.103 115.532 115.700 -0.108 0.000 2.419 386 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 386 S C 1.930 176.377 174.600 -0.255 0.000 1.016 386 S CA 0.966 59.081 58.200 -0.142 0.000 0.974 386 S CB -0.502 62.641 63.200 -0.096 0.000 0.786 386 S HN 0.327 nan 8.310 nan 0.000 0.492 387 L N 0.740 121.765 121.223 -0.330 0.000 2.465 387 L HA 0.111 4.451 4.340 -0.000 0.000 0.224 387 L C 2.714 179.382 176.870 -0.336 0.000 1.145 387 L CA 0.710 55.298 54.840 -0.421 0.000 0.834 387 L CB -0.449 41.259 42.059 -0.584 0.000 0.944 387 L HN 0.349 nan 8.230 nan 0.000 0.451 388 K N 1.014 121.263 120.400 -0.253 0.000 2.009 388 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 388 K C -0.400 176.107 176.600 -0.154 0.000 1.049 388 K CA 1.482 57.651 56.287 -0.198 0.000 0.929 388 K CB -0.745 31.666 32.500 -0.147 0.000 0.714 388 K HN 0.163 nan 8.250 nan 0.000 0.440 389 P HA -0.185 nan 4.420 nan 0.000 0.216 389 P C 1.641 178.865 177.300 -0.126 0.000 1.153 389 P CA 1.145 64.213 63.100 -0.052 0.000 0.858 389 P CB -0.084 31.636 31.700 0.033 0.000 0.789 390 C N -1.327 117.748 119.300 -0.376 0.000 2.466 390 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 390 C C 2.470 177.269 174.990 -0.317 0.000 1.288 390 C CA 0.290 58.860 59.018 -0.747 0.000 1.722 390 C CB -1.995 25.071 27.740 -1.123 0.000 2.017 390 C HN 0.070 nan 8.230 nan 0.000 0.488 391 L N 1.326 122.399 121.223 -0.251 0.000 2.021 391 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 391 L C 2.526 179.383 176.870 -0.023 0.000 1.074 391 L CA 2.182 56.940 54.840 -0.136 0.000 0.760 391 L CB -1.108 40.830 42.059 -0.202 0.000 0.889 391 L HN 0.369 nan 8.230 nan 0.000 0.433 392 M N -1.257 118.325 119.600 -0.029 0.000 2.108 392 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 392 M C 1.856 178.207 176.300 0.086 0.000 1.066 392 M CA 1.589 56.916 55.300 0.044 0.000 1.107 392 M CB -1.201 31.407 32.600 0.013 0.000 1.356 392 M HN 0.228 nan 8.290 nan 0.000 0.406 393 D N 0.390 120.825 120.400 0.057 0.000 2.123 393 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 393 D C 2.051 178.480 176.300 0.216 0.000 0.976 393 D CA 0.814 54.859 54.000 0.075 0.000 0.831 393 D CB -0.224 40.573 40.800 -0.006 0.000 0.974 393 D HN 0.174 nan 8.370 nan 0.000 0.469 394 L N 0.393 121.769 121.223 0.255 0.000 2.141 394 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 394 L C 2.150 179.173 176.870 0.256 0.000 1.094 394 L CA 1.621 56.613 54.840 0.252 0.000 0.763 394 L CB -0.499 41.620 42.059 0.100 0.000 0.908 394 L HN 0.191 nan 8.230 nan 0.000 0.437 395 H N -1.726 117.426 119.070 0.135 0.000 2.326 395 H HA -0.136 4.420 4.556 -0.000 0.000 0.301 395 H C 1.952 177.375 175.328 0.158 0.000 1.081 395 H CA 1.126 57.275 56.048 0.169 0.000 1.334 395 H CB 0.456 30.282 29.762 0.107 0.000 1.385 395 H HN 0.311 nan 8.280 nan 0.000 0.504 396 Q N 0.235 120.045 119.800 0.017 0.000 2.062 396 Q HA -0.137 4.203 4.340 -0.000 0.000 0.209 396 Q C 2.387 178.419 176.000 0.053 0.000 0.996 396 Q CA 2.078 57.863 55.803 -0.030 0.000 0.859 396 Q CB -1.014 27.735 28.738 0.017 0.000 0.920 396 Q HN 0.492 nan 8.270 nan 0.000 0.415 397 T N 0.808 115.450 114.554 0.147 0.000 2.684 397 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 397 T C 1.555 176.369 174.700 0.190 0.000 1.036 397 T CA 1.468 63.673 62.100 0.176 0.000 1.148 397 T CB -0.469 68.528 68.868 0.215 0.000 0.863 397 T HN 0.270 nan 8.240 nan 0.000 0.436 398 Y N 1.828 122.156 120.300 0.048 0.000 2.181 398 Y HA -0.048 4.502 4.550 -0.000 0.000 0.288 398 Y C 2.059 178.001 175.900 0.070 0.000 1.146 398 Y CA 0.654 58.801 58.100 0.078 0.000 1.164 398 Y CB -0.966 37.585 38.460 0.153 0.000 0.982 398 Y HN 0.170 nan 8.280 nan 0.000 0.515 399 L N -0.184 121.042 121.223 0.005 0.000 2.042 399 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 399 L C 2.109 178.976 176.870 -0.006 0.000 1.076 399 L CA 2.031 56.806 54.840 -0.109 0.000 0.749 399 L CB -0.415 41.530 42.059 -0.190 0.000 0.893 399 L HN 0.009 nan 8.230 nan 0.000 0.432 400 K N -0.655 119.777 120.400 0.053 0.000 2.404 400 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 400 K C 1.933 178.615 176.600 0.137 0.000 1.023 400 K CA 0.484 56.817 56.287 0.077 0.000 1.094 400 K CB 0.148 32.694 32.500 0.077 0.000 0.841 400 K HN 0.207 nan 8.250 nan 0.000 0.523 401 A N 2.195 125.114 122.820 0.164 0.000 1.883 401 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 401 A C -0.608 177.088 177.584 0.186 0.000 1.186 401 A CA 1.306 53.459 52.037 0.193 0.000 0.624 401 A CB -1.337 17.814 19.000 0.251 0.000 0.822 401 A HN 0.141 nan 8.150 nan 0.000 0.444 402 P HA -0.093 nan 4.420 nan 0.000 0.222 402 P C 0.978 178.343 177.300 0.109 0.000 1.147 402 P CA 1.165 64.339 63.100 0.124 0.000 0.790 402 P CB 0.033 31.786 31.700 0.088 0.000 0.780 403 Q N -2.693 117.172 119.800 0.108 0.000 2.356 403 Q HA 0.055 4.395 4.340 -0.000 0.000 0.205 403 Q C 0.417 176.480 176.000 0.105 0.000 0.901 403 Q CA 0.060 55.914 55.803 0.085 0.000 0.938 403 Q CB -0.740 28.028 28.738 0.049 0.000 1.081 403 Q HN 0.427 nan 8.270 nan 0.000 0.517 404 H N -1.023 118.080 119.070 0.054 0.000 2.732 404 H HA 0.263 4.819 4.556 -0.000 0.000 0.351 404 H C 1.155 176.513 175.328 0.051 0.000 1.090 404 H CA 0.299 56.378 56.048 0.051 0.000 1.431 404 H CB 1.178 30.975 29.762 0.058 0.000 1.447 404 H HN 0.184 nan 8.280 nan 0.000 0.582 405 A N 3.618 126.454 122.820 0.026 0.000 1.986 405 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 405 A C 0.820 178.548 177.584 0.240 0.000 1.171 405 A CA 1.348 53.450 52.037 0.109 0.000 0.640 405 A CB -0.196 18.813 19.000 0.016 0.000 0.811 405 A HN 0.747 nan 8.150 nan 0.000 0.451 406 Q N -0.981 119.112 119.800 0.487 0.000 2.256 406 Q HA 0.534 4.874 4.340 -0.000 0.000 0.257 406 Q C 0.125 176.208 176.000 0.138 0.000 0.936 406 Q CA -0.080 55.870 55.803 0.246 0.000 0.903 406 Q CB 1.546 30.384 28.738 0.166 0.000 1.263 406 Q HN 0.372 nan 8.270 nan 0.000 0.440 407 Q N 0.329 120.195 119.800 0.109 0.000 2.081 407 Q HA 0.191 4.531 4.340 -0.000 0.000 0.220 407 Q C 0.503 176.567 176.000 0.106 0.000 0.775 407 Q CA 0.081 55.950 55.803 0.109 0.000 0.983 407 Q CB 0.971 29.778 28.738 0.115 0.000 1.188 407 Q HN 0.556 nan 8.270 nan 0.000 0.458 408 S N 0.874 116.628 115.700 0.090 0.000 2.402 408 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 408 S C 1.896 176.564 174.600 0.114 0.000 1.021 408 S CA 0.804 59.056 58.200 0.086 0.000 0.974 408 S CB 0.067 63.307 63.200 0.067 0.000 0.800 408 S HN 0.320 nan 8.310 nan 0.000 0.484 409 I N 0.982 121.635 120.570 0.138 0.000 2.277 409 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 409 I C 2.633 179.013 176.117 0.438 0.000 1.094 409 I CA 0.849 62.297 61.300 0.247 0.000 1.393 409 I CB -0.273 37.793 38.000 0.109 0.000 1.078 409 I HN 0.161 nan 8.210 nan 0.000 0.417 410 R N 0.745 121.477 120.500 0.386 0.000 2.094 410 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 410 R C 2.257 178.666 176.300 0.180 0.000 1.137 410 R CA 1.539 57.831 56.100 0.320 0.000 0.943 410 R CB -0.354 30.098 30.300 0.254 0.000 0.850 410 R HN 0.352 nan 8.270 nan 0.000 0.433 411 E N 0.748 121.033 120.200 0.142 0.000 2.038 411 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 411 E C 1.846 178.489 176.600 0.073 0.000 1.000 411 E CA 1.167 57.621 56.400 0.090 0.000 0.803 411 E CB -0.263 29.480 29.700 0.072 0.000 0.750 411 E HN 0.319 nan 8.360 nan 0.000 0.448 412 K N 0.047 120.491 120.400 0.073 0.000 2.063 412 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 412 K C 1.647 178.195 176.600 -0.085 0.000 1.048 412 K CA 1.264 57.543 56.287 -0.013 0.000 0.928 412 K CB -0.204 32.260 32.500 -0.060 0.000 0.713 412 K HN 0.118 nan 8.250 nan 0.000 0.442 413 Y N 0.738 121.015 120.300 -0.039 0.000 2.471 413 Y HA 0.093 4.643 4.550 -0.000 0.000 0.286 413 Y C 1.444 177.287 175.900 -0.094 0.000 1.188 413 Y CA 0.358 58.378 58.100 -0.133 0.000 1.286 413 Y CB 0.431 38.697 38.460 -0.323 0.000 1.072 413 Y HN 0.026 nan 8.280 nan 0.000 0.517 414 K N 0.050 120.484 120.400 0.057 0.000 2.366 414 K HA -0.081 4.239 4.320 -0.000 0.000 0.198 414 K C 0.774 177.401 176.600 0.044 0.000 1.044 414 K CA 0.080 56.389 56.287 0.038 0.000 0.973 414 K CB 0.026 32.545 32.500 0.031 0.000 0.767 414 K HN 0.215 nan 8.250 nan 0.000 0.475 415 N N 0.671 119.406 118.700 0.059 0.000 2.416 415 N HA -0.078 4.662 4.740 -0.000 0.000 0.246 415 N C 1.034 176.538 175.510 -0.011 0.000 1.260 415 N CA 0.275 53.339 53.050 0.022 0.000 0.897 415 N CB 1.082 39.581 38.487 0.021 0.000 1.110 415 N HN 0.067 nan 8.380 nan 0.000 0.439 416 S N 2.581 118.245 115.700 -0.061 0.000 2.419 416 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 416 S C 1.607 176.051 174.600 -0.261 0.000 1.016 416 S CA 1.359 59.498 58.200 -0.103 0.000 0.974 416 S CB -0.157 62.997 63.200 -0.078 0.000 0.786 416 S HN 0.777 nan 8.310 nan 0.000 0.492 417 K N 0.015 120.225 120.400 -0.316 0.000 2.283 417 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 417 K C 0.682 176.826 176.600 -0.759 0.000 1.048 417 K CA 1.168 57.136 56.287 -0.530 0.000 0.948 417 K CB -0.538 31.645 32.500 -0.529 0.000 0.742 417 K HN 0.512 nan 8.250 nan 0.000 0.458 418 Y N 0.920 121.050 120.300 -0.283 0.000 2.607 418 Y HA 0.231 4.781 4.550 -0.000 0.000 0.266 418 Y C -0.299 175.582 175.900 -0.032 0.000 1.178 418 Y CA -0.575 57.445 58.100 -0.134 0.000 1.226 418 Y CB -0.307 38.137 38.460 -0.027 0.000 1.144 418 Y HN 0.182 nan 8.280 nan 0.000 0.528 419 H N -1.361 117.768 119.070 0.099 0.000 2.921 419 H HA -0.198 4.358 4.556 -0.000 0.000 0.281 419 H C 1.694 177.063 175.328 0.069 0.000 1.165 419 H CA 0.822 56.909 56.048 0.066 0.000 1.151 419 H CB -1.596 28.205 29.762 0.065 0.000 1.311 419 H HN 0.612 nan 8.280 nan 0.000 0.361 420 G N -0.231 108.652 108.800 0.138 0.000 2.198 420 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 420 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 420 G C 1.204 176.134 174.900 0.050 0.000 1.025 420 G CA 1.376 46.525 45.100 0.082 0.000 0.769 420 G HN 1.038 nan 8.290 nan 0.000 0.507 421 V N -1.430 118.521 119.914 0.062 0.000 2.913 421 V HA 0.019 4.139 4.120 -0.000 0.000 0.260 421 V C 2.509 178.474 176.094 -0.215 0.000 1.098 421 V CA 2.402 64.690 62.300 -0.021 0.000 1.121 421 V CB -0.341 31.500 31.823 0.030 0.000 0.714 421 V HN 1.143 nan 8.190 nan 0.000 0.487 422 S N 0.102 115.564 115.700 -0.396 0.000 2.561 422 S HA 0.138 4.608 4.470 -0.000 0.000 0.225 422 S C 1.665 176.190 174.600 -0.124 0.000 0.977 422 S CA 1.119 59.003 58.200 -0.527 0.000 0.926 422 S CB -0.521 62.286 63.200 -0.654 0.000 0.769 422 S HN 0.619 nan 8.310 nan 0.000 0.533 423 L N 0.277 121.468 121.223 -0.052 0.000 2.270 423 L HA 0.203 4.543 4.340 -0.000 0.000 0.210 423 L C 0.454 177.341 176.870 0.028 0.000 1.104 423 L CA -0.193 54.650 54.840 0.006 0.000 0.804 423 L CB -0.517 41.550 42.059 0.013 0.000 0.937 423 L HN 0.248 nan 8.230 nan 0.000 0.450 424 L N 0.948 122.196 121.223 0.041 0.000 2.581 424 L HA -0.169 4.171 4.340 -0.000 0.000 0.299 424 L C 0.374 177.287 176.870 0.071 0.000 1.261 424 L CA 0.754 55.638 54.840 0.073 0.000 0.866 424 L CB -0.707 41.422 42.059 0.117 0.000 1.113 424 L HN 0.163 nan 8.230 nan 0.000 0.514 425 N N 4.062 122.783 118.700 0.036 0.000 2.458 425 N HA 0.275 5.015 4.740 -0.000 0.000 0.270 425 N C -2.199 173.269 175.510 -0.070 0.000 1.102 425 N CA -0.880 52.158 53.050 -0.021 0.000 0.967 425 N CB 0.606 39.086 38.487 -0.012 0.000 1.078 425 N HN 0.444 nan 8.380 nan 0.000 0.471 426 P HA 0.201 nan 4.420 nan 0.000 0.273 426 P C -2.659 174.597 177.300 -0.073 0.000 1.250 426 P CA -1.049 61.759 63.100 -0.487 0.000 0.793 426 P CB -0.110 30.906 31.700 -1.141 0.000 1.011 427 P HA 0.208 nan 4.420 nan 0.000 0.276 427 P C 0.147 177.605 177.300 0.263 0.000 1.252 427 P CA -0.079 63.128 63.100 0.178 0.000 0.802 427 P CB 1.022 32.887 31.700 0.275 0.000 1.035 428 E N -0.733 119.585 120.200 0.196 0.000 2.340 428 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 428 E C 0.652 177.419 176.600 0.280 0.000 0.996 428 E CA 0.492 56.999 56.400 0.178 0.000 0.869 428 E CB 0.179 29.932 29.700 0.088 0.000 0.835 428 E HN 0.592 nan 8.360 nan 0.000 0.493 429 T N -2.552 112.139 114.554 0.228 0.000 2.883 429 T HA 0.409 4.759 4.350 -0.000 0.000 0.301 429 T C 0.163 174.849 174.700 -0.022 0.000 1.158 429 T CA -0.816 61.376 62.100 0.153 0.000 1.007 429 T CB 1.495 70.423 68.868 0.100 0.000 1.186 429 T HN -0.028 nan 8.240 nan 0.000 0.499 430 L N 1.139 122.258 121.223 -0.174 0.000 2.388 430 L HA 0.463 4.803 4.340 -0.000 0.000 0.209 430 L C 1.272 177.920 176.870 -0.369 0.000 1.061 430 L CA 0.083 54.678 54.840 -0.409 0.000 0.834 430 L CB -0.084 41.733 42.059 -0.404 0.000 1.029 430 L HN 0.895 nan 8.230 nan 0.000 0.473 431 N N 0.570 119.171 118.700 -0.166 0.000 3.069 431 N HA -0.102 4.638 4.740 -0.000 0.000 0.246 431 N C -0.542 174.911 175.510 -0.095 0.000 1.121 431 N CA 0.128 53.122 53.050 -0.094 0.000 0.772 431 N CB -1.012 37.440 38.487 -0.058 0.000 1.108 431 N HN 0.113 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.159 121.223 -0.107 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 432 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502