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 2c5v_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 0.000 175.392 176.094 -1.169 0.000 1.182 175 V CA 0.000 62.010 62.300 -0.484 0.000 1.235 175 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 176 P HA 0.333 nan 4.420 nan 0.000 0.255 176 P C -0.085 177.033 177.300 -0.304 0.000 1.427 176 P CA 1.068 63.974 63.100 -0.324 0.000 0.863 176 P CB 0.260 31.900 31.700 -0.100 0.000 1.444 177 D N -2.280 117.833 120.400 -0.478 0.000 2.409 177 D HA 0.072 4.713 4.640 0.001 0.000 0.301 177 D C 1.258 177.215 176.300 -0.570 0.000 1.095 177 D CA 0.577 54.224 54.000 -0.587 0.000 0.929 177 D CB -0.045 40.227 40.800 -0.881 0.000 1.623 177 D HN 0.030 nan 8.370 nan 0.000 0.506 178 Y N -0.221 120.035 120.300 -0.075 0.000 2.347 178 Y HA 0.167 4.718 4.550 0.001 0.000 0.294 178 Y C 2.025 177.973 175.900 0.080 0.000 1.117 178 Y CA 0.771 58.864 58.100 -0.011 0.000 1.184 178 Y CB -0.736 37.703 38.460 -0.034 0.000 1.047 178 Y HN 0.066 nan 8.280 nan 0.000 0.546 179 H N 0.390 119.564 119.070 0.173 0.000 1.682 179 H HA -0.399 4.157 4.556 0.001 0.000 0.142 179 H C 2.092 177.523 175.328 0.172 0.000 1.197 179 H CA 2.032 58.166 56.048 0.143 0.000 1.770 179 H CB -0.308 29.506 29.762 0.087 0.000 2.113 179 H HN 0.408 nan 8.280 nan 0.000 0.894 180 E N -0.140 120.236 120.200 0.294 0.000 2.038 180 E HA -0.201 4.150 4.350 0.001 0.000 0.195 180 E C 2.037 178.775 176.600 0.230 0.000 1.000 180 E CA 1.485 58.030 56.400 0.242 0.000 0.803 180 E CB 0.018 29.814 29.700 0.161 0.000 0.750 180 E HN 0.431 nan 8.360 nan 0.000 0.448 181 D N 0.242 120.755 120.400 0.188 0.000 2.106 181 D HA -0.197 4.444 4.640 0.001 0.000 0.191 181 D C 2.004 178.416 176.300 0.186 0.000 0.997 181 D CA 0.979 55.078 54.000 0.166 0.000 0.834 181 D CB -0.303 40.590 40.800 0.154 0.000 0.956 181 D HN 0.196 nan 8.370 nan 0.000 0.448 182 I N 0.517 121.215 120.570 0.213 0.000 2.099 182 I HA -0.314 3.856 4.170 0.001 0.000 0.239 182 I C 2.547 178.789 176.117 0.209 0.000 1.066 182 I CA 1.404 62.827 61.300 0.206 0.000 1.324 182 I CB -0.304 37.821 38.000 0.209 0.000 1.037 182 I HN 0.209 nan 8.210 nan 0.000 0.401 183 H N 0.369 119.531 119.070 0.154 0.000 2.387 183 H HA -0.185 4.372 4.556 0.001 0.000 0.299 183 H C 2.127 177.573 175.328 0.197 0.000 1.099 183 H CA 2.112 58.253 56.048 0.155 0.000 1.315 183 H CB 0.037 29.896 29.762 0.161 0.000 1.380 183 H HN 0.286 nan 8.280 nan 0.000 0.513 184 T N 0.232 114.839 114.554 0.087 0.000 2.708 184 T HA -0.208 4.143 4.350 0.001 0.000 0.266 184 T C 1.712 176.460 174.700 0.080 0.000 1.037 184 T CA 1.634 63.761 62.100 0.045 0.000 1.146 184 T CB -0.667 68.275 68.868 0.123 0.000 0.865 184 T HN 0.486 nan 8.240 nan 0.000 0.435 185 Y N 1.530 121.831 120.300 0.002 0.000 2.242 185 Y HA 0.029 4.579 4.550 0.001 0.000 0.291 185 Y C 1.942 177.842 175.900 0.001 0.000 1.137 185 Y CA 0.950 59.055 58.100 0.008 0.000 1.181 185 Y CB -0.454 38.016 38.460 0.017 0.000 0.989 185 Y HN 0.122 nan 8.280 nan 0.000 0.527 186 L N -0.240 120.993 121.223 0.017 0.000 2.083 186 L HA -0.221 4.119 4.340 0.001 0.000 0.209 186 L C 2.648 179.572 176.870 0.091 0.000 1.083 186 L CA 1.072 55.859 54.840 -0.088 0.000 0.752 186 L CB -0.551 41.316 42.059 -0.320 0.000 0.899 186 L HN 0.105 nan 8.230 nan 0.000 0.433 187 R N 0.179 120.737 120.500 0.095 0.000 2.075 187 R HA -0.175 4.165 4.340 0.001 0.000 0.232 187 R C 2.101 178.413 176.300 0.021 0.000 1.126 187 R CA 1.319 57.468 56.100 0.082 0.000 0.963 187 R CB -0.436 29.833 30.300 -0.053 0.000 0.858 187 R HN 0.480 nan 8.270 nan 0.000 0.435 188 E N -0.065 120.122 120.200 -0.022 0.000 2.058 188 E HA -0.205 4.145 4.350 0.001 0.000 0.194 188 E C 1.725 178.260 176.600 -0.108 0.000 0.997 188 E CA 1.256 57.627 56.400 -0.049 0.000 0.801 188 E CB 0.103 29.784 29.700 -0.033 0.000 0.746 188 E HN 0.031 nan 8.360 nan 0.000 0.450 189 M N 0.966 120.434 119.600 -0.220 0.000 2.132 189 M HA -0.140 4.340 4.480 0.001 0.000 0.263 189 M C 2.149 178.399 176.300 -0.084 0.000 1.065 189 M CA 1.694 56.849 55.300 -0.241 0.000 1.122 189 M CB -1.109 31.252 32.600 -0.398 0.000 1.365 189 M HN 0.271 nan 8.290 nan 0.000 0.411 190 E N -0.297 119.900 120.200 -0.004 0.000 2.265 190 E HA -0.130 4.221 4.350 0.001 0.000 0.196 190 E C 1.736 178.355 176.600 0.032 0.000 0.996 190 E CA 1.244 57.680 56.400 0.061 0.000 0.832 190 E CB -0.299 29.499 29.700 0.163 0.000 0.756 190 E HN 0.270 nan 8.360 nan 0.000 0.491 191 V N 1.318 121.238 119.914 0.011 0.000 2.283 191 V HA -0.209 3.912 4.120 0.001 0.000 0.243 191 V C 2.157 178.251 176.094 -0.000 0.000 1.039 191 V CA 2.231 64.536 62.300 0.009 0.000 1.016 191 V CB -0.360 31.466 31.823 0.006 0.000 0.650 191 V HN 0.216 nan 8.190 nan 0.000 0.449 192 K N -0.856 119.534 120.400 -0.016 0.000 2.280 192 K HA -0.093 4.227 4.320 0.001 0.000 0.202 192 K C 1.491 178.084 176.600 -0.013 0.000 1.047 192 K CA 1.090 57.367 56.287 -0.018 0.000 0.942 192 K CB -0.302 32.180 32.500 -0.030 0.000 0.739 192 K HN 0.375 nan 8.250 nan 0.000 0.457 193 C N 1.731 121.027 119.300 -0.007 0.000 2.353 193 C HA 0.210 4.671 4.460 0.001 0.000 0.338 193 C C 0.181 175.187 174.990 0.027 0.000 1.343 193 C CA -0.734 58.287 59.018 0.006 0.000 1.760 193 C CB -1.246 26.497 27.740 0.005 0.000 2.111 193 C HN 0.198 nan 8.230 nan 0.000 0.576 194 K N 1.811 122.225 120.400 0.023 0.000 2.235 194 K HA 0.361 4.682 4.320 0.001 0.000 0.266 194 K C -2.149 174.475 176.600 0.039 0.000 0.980 194 K CA -1.167 55.142 56.287 0.037 0.000 0.849 194 K CB 1.152 33.670 32.500 0.030 0.000 1.098 194 K HN 0.046 nan 8.250 nan 0.000 0.445 195 P HA -0.122 nan 4.420 nan 0.000 0.275 195 P C -0.882 176.466 177.300 0.080 0.000 1.255 195 P CA 0.126 63.279 63.100 0.089 0.000 0.843 195 P CB 0.392 32.198 31.700 0.178 0.000 0.948 196 K N -0.528 119.942 120.400 0.116 0.000 2.138 196 K HA 0.240 4.561 4.320 0.001 0.000 0.263 196 K C 0.923 177.601 176.600 0.130 0.000 0.965 196 K CA -0.398 55.948 56.287 0.097 0.000 0.868 196 K CB 0.820 33.371 32.500 0.084 0.000 1.083 196 K HN 0.036 nan 8.250 nan 0.000 0.443 197 V N 1.287 121.225 119.914 0.039 0.000 2.358 197 V HA -0.078 4.043 4.120 0.001 0.000 0.246 197 V C 1.737 177.794 176.094 -0.060 0.000 1.047 197 V CA 1.987 64.272 62.300 -0.025 0.000 1.035 197 V CB -0.700 31.083 31.823 -0.067 0.000 0.658 197 V HN 0.930 nan 8.190 nan 0.000 0.452 198 G N -0.469 108.319 108.800 -0.020 0.000 3.061 198 G HA2 -0.164 3.797 3.960 0.001 0.000 0.208 198 G HA3 -0.164 3.797 3.960 0.001 0.000 0.208 198 G C 1.182 176.084 174.900 0.004 0.000 1.175 198 G CA 0.530 45.612 45.100 -0.031 0.000 0.812 198 G HN 0.741 nan 8.290 nan 0.000 0.523 199 Y N -0.497 119.791 120.300 -0.020 0.000 2.242 199 Y HA 0.052 4.602 4.550 0.001 0.000 0.291 199 Y C 2.231 178.127 175.900 -0.007 0.000 1.137 199 Y CA 0.983 59.075 58.100 -0.013 0.000 1.181 199 Y CB -0.393 38.063 38.460 -0.007 0.000 0.989 199 Y HN 0.159 nan 8.280 nan 0.000 0.527 200 M N 2.010 121.399 119.600 -0.351 0.000 2.229 200 M HA -0.074 4.407 4.480 0.001 0.000 0.264 200 M C 2.097 178.364 176.300 -0.054 0.000 1.063 200 M CA 1.718 56.861 55.300 -0.262 0.000 1.114 200 M CB -0.785 31.549 32.600 -0.443 0.000 1.387 200 M HN 0.564 nan 8.290 nan 0.000 0.420 201 K N -1.097 119.268 120.400 -0.057 0.000 2.366 201 K HA -0.086 4.235 4.320 0.001 0.000 0.198 201 K C 1.241 177.845 176.600 0.006 0.000 1.044 201 K CA 0.957 57.227 56.287 -0.028 0.000 0.973 201 K CB -0.062 32.413 32.500 -0.041 0.000 0.767 201 K HN 0.234 nan 8.250 nan 0.000 0.475 202 K N 0.737 121.158 120.400 0.036 0.000 2.374 202 K HA 0.124 4.445 4.320 0.001 0.000 0.196 202 K C -0.047 176.589 176.600 0.061 0.000 1.023 202 K CA -0.082 56.231 56.287 0.043 0.000 1.103 202 K CB 0.644 33.173 32.500 0.047 0.000 0.848 202 K HN 0.114 nan 8.250 nan 0.000 0.528 203 Q N 1.079 120.932 119.800 0.088 0.000 2.337 203 Q HA 0.089 4.430 4.340 0.001 0.000 0.255 203 Q C -1.993 174.040 176.000 0.056 0.000 0.997 203 Q CA -1.548 54.309 55.803 0.089 0.000 0.925 203 Q CB 1.109 29.934 28.738 0.144 0.000 1.212 203 Q HN -0.002 nan 8.270 nan 0.000 0.436 204 P HA -0.205 nan 4.420 nan 0.000 0.214 204 P C 0.662 177.981 177.300 0.032 0.000 1.172 204 P CA 1.475 64.593 63.100 0.030 0.000 0.925 204 P CB 0.364 32.079 31.700 0.025 0.000 0.793 205 D N -1.699 118.725 120.400 0.041 0.000 2.369 205 D HA 0.094 4.735 4.640 0.001 0.000 0.211 205 D C 0.771 177.098 176.300 0.045 0.000 1.077 205 D CA -0.146 53.876 54.000 0.038 0.000 0.842 205 D CB 0.007 40.830 40.800 0.038 0.000 0.947 205 D HN 0.178 nan 8.370 nan 0.000 0.509 206 I N -4.683 115.921 120.570 0.057 0.000 3.343 206 I HA 0.670 4.841 4.170 0.001 0.000 0.315 206 I C -0.819 175.330 176.117 0.053 0.000 1.153 206 I CA -0.744 60.594 61.300 0.063 0.000 0.952 206 I CB 2.340 40.396 38.000 0.093 0.000 1.287 206 I HN -0.334 nan 8.210 nan 0.000 0.472 207 T N 0.197 114.780 114.554 0.049 0.000 2.942 207 T HA 0.290 4.640 4.350 0.001 0.000 0.327 207 T C 0.302 175.008 174.700 0.010 0.000 1.360 207 T CA -0.502 61.608 62.100 0.016 0.000 1.055 207 T CB 1.724 70.596 68.868 0.008 0.000 1.261 207 T HN 0.829 nan 8.240 nan 0.000 0.485 208 N N 0.886 119.568 118.700 -0.030 0.000 2.060 208 N HA -0.199 4.542 4.740 0.001 0.000 0.195 208 N C 2.073 177.586 175.510 0.004 0.000 1.028 208 N CA 1.661 54.688 53.050 -0.038 0.000 0.861 208 N CB -0.043 38.401 38.487 -0.073 0.000 1.029 208 N HN 0.500 nan 8.380 nan 0.000 0.428 209 S N 1.263 116.964 115.700 0.001 0.000 2.377 209 S HA -0.259 4.212 4.470 0.001 0.000 0.224 209 S C 1.997 176.627 174.600 0.050 0.000 1.042 209 S CA 1.620 59.832 58.200 0.020 0.000 1.086 209 S CB -0.316 62.890 63.200 0.009 0.000 0.995 209 S HN 0.216 nan 8.310 nan 0.000 0.428 210 M N 1.183 120.812 119.600 0.048 0.000 2.116 210 M HA -0.187 4.294 4.480 0.001 0.000 0.255 210 M C 2.266 178.621 176.300 0.090 0.000 1.075 210 M CA 2.142 57.481 55.300 0.064 0.000 1.087 210 M CB -0.312 32.325 32.600 0.062 0.000 1.340 210 M HN 0.405 nan 8.290 nan 0.000 0.402 211 R N -0.544 120.013 120.500 0.096 0.000 2.075 211 R HA -0.110 4.231 4.340 0.001 0.000 0.232 211 R C 2.061 178.434 176.300 0.122 0.000 1.126 211 R CA 1.416 57.589 56.100 0.121 0.000 0.963 211 R CB -0.400 29.975 30.300 0.126 0.000 0.858 211 R HN 0.449 nan 8.270 nan 0.000 0.435 212 A N 1.470 124.356 122.820 0.111 0.000 1.869 212 A HA -0.229 4.091 4.320 0.001 0.000 0.218 212 A C 2.022 179.692 177.584 0.142 0.000 1.203 212 A CA 1.901 54.019 52.037 0.135 0.000 0.638 212 A CB -0.676 18.420 19.000 0.159 0.000 0.831 212 A HN 0.318 nan 8.150 nan 0.000 0.450 213 I N -0.648 120.001 120.570 0.132 0.000 2.248 213 I HA -0.251 3.920 4.170 0.001 0.000 0.248 213 I C 2.307 178.533 176.117 0.182 0.000 1.107 213 I CA 1.503 62.884 61.300 0.135 0.000 1.373 213 I CB -0.719 37.340 38.000 0.099 0.000 1.055 213 I HN 0.482 nan 8.210 nan 0.000 0.418 214 L N -0.153 121.182 121.223 0.186 0.000 1.993 214 L HA -0.098 4.242 4.340 0.001 0.000 0.206 214 L C 2.509 179.536 176.870 0.263 0.000 1.074 214 L CA 1.689 56.687 54.840 0.263 0.000 0.746 214 L CB -0.869 41.319 42.059 0.215 0.000 0.896 214 L HN 0.046 nan 8.230 nan 0.000 0.435 215 V N 0.603 120.612 119.914 0.159 0.000 2.250 215 V HA -0.416 3.705 4.120 0.001 0.000 0.250 215 V C 2.402 178.539 176.094 0.073 0.000 1.060 215 V CA 2.254 64.606 62.300 0.087 0.000 1.030 215 V CB -1.084 30.770 31.823 0.051 0.000 0.643 215 V HN 0.705 nan 8.190 nan 0.000 0.445 216 D N -1.152 119.305 120.400 0.096 0.000 2.204 216 D HA -0.333 4.307 4.640 0.001 0.000 0.189 216 D C 1.823 178.211 176.300 0.146 0.000 1.006 216 D CA 2.365 56.424 54.000 0.099 0.000 0.855 216 D CB -0.304 40.566 40.800 0.116 0.000 0.946 216 D HN 0.582 nan 8.370 nan 0.000 0.448 217 W N 0.687 122.019 121.300 0.052 0.000 2.350 217 W HA -0.088 4.572 4.660 0.000 0.000 0.289 217 W C 1.766 178.333 176.519 0.079 0.000 1.215 217 W CA 1.103 58.487 57.345 0.065 0.000 1.236 217 W CB -0.525 28.977 29.460 0.071 0.000 1.130 217 W HN 0.137 nan 8.180 nan 0.000 0.541 218 L N -0.634 120.480 121.223 -0.181 0.000 2.072 218 L HA -0.208 4.133 4.340 0.001 0.000 0.205 218 L C 2.453 179.208 176.870 -0.192 0.000 1.079 218 L CA 1.086 55.729 54.840 -0.328 0.000 0.752 218 L CB -1.214 40.750 42.059 -0.159 0.000 0.906 218 L HN -0.228 nan 8.230 nan 0.000 0.436 219 V N 0.080 119.946 119.914 -0.081 0.000 2.277 219 V HA -0.389 3.731 4.120 0.001 0.000 0.253 219 V C 2.428 178.499 176.094 -0.038 0.000 1.067 219 V CA 2.178 64.460 62.300 -0.030 0.000 1.047 219 V CB -0.521 31.309 31.823 0.013 0.000 0.649 219 V HN 0.492 nan 8.190 nan 0.000 0.447 220 E N -0.442 119.729 120.200 -0.049 0.000 2.047 220 E HA -0.158 4.193 4.350 0.001 0.000 0.191 220 E C 2.244 178.812 176.600 -0.052 0.000 0.987 220 E CA 1.497 57.888 56.400 -0.015 0.000 0.799 220 E CB -0.204 29.537 29.700 0.069 0.000 0.752 220 E HN 0.506 nan 8.360 nan 0.000 0.449 221 V N 1.116 120.920 119.914 -0.183 0.000 2.282 221 V HA -0.276 3.845 4.120 0.001 0.000 0.249 221 V C 2.412 178.502 176.094 -0.006 0.000 1.057 221 V CA 2.015 64.244 62.300 -0.119 0.000 1.032 221 V CB -1.392 30.212 31.823 -0.366 0.000 0.645 221 V HN 0.417 nan 8.190 nan 0.000 0.447 222 G N -0.053 108.719 108.800 -0.046 0.000 2.599 222 G HA2 -0.313 3.647 3.960 0.001 0.000 0.219 222 G HA3 -0.313 3.647 3.960 0.001 0.000 0.219 222 G C 1.475 176.390 174.900 0.026 0.000 1.193 222 G CA 1.272 46.377 45.100 0.008 0.000 0.778 222 G HN 0.561 nan 8.290 nan 0.000 0.589 223 E N 0.144 120.347 120.200 0.005 0.000 2.112 223 E HA -0.054 4.297 4.350 0.001 0.000 0.190 223 E C 2.363 178.936 176.600 -0.046 0.000 0.979 223 E CA 1.046 57.443 56.400 -0.006 0.000 0.814 223 E CB -0.147 29.550 29.700 -0.005 0.000 0.762 223 E HN 0.616 nan 8.360 nan 0.000 0.460 224 E N 0.493 120.648 120.200 -0.074 0.000 2.058 224 E HA -0.191 4.160 4.350 0.001 0.000 0.194 224 E C 1.129 177.495 176.600 -0.390 0.000 0.997 224 E CA 1.241 57.510 56.400 -0.219 0.000 0.801 224 E CB -0.205 29.338 29.700 -0.262 0.000 0.746 224 E HN 0.271 nan 8.360 nan 0.000 0.450 225 Y N 0.520 120.770 120.300 -0.083 0.000 2.461 225 Y HA 0.270 4.820 4.550 0.000 0.000 0.277 225 Y C -0.330 175.524 175.900 -0.077 0.000 1.182 225 Y CA 0.067 58.107 58.100 -0.100 0.000 1.276 225 Y CB 0.178 38.537 38.460 -0.168 0.000 1.087 225 Y HN -0.139 nan 8.280 nan 0.000 0.519 226 K N 1.149 121.553 120.400 0.007 0.000 4.868 226 K HA -0.190 4.131 4.320 0.001 0.000 0.314 226 K C -1.234 175.381 176.600 0.024 0.000 0.932 226 K CA 0.279 56.567 56.287 0.002 0.000 0.998 226 K CB -1.720 30.764 32.500 -0.028 0.000 1.704 226 K HN 0.317 nan 8.250 nan 0.000 0.426 227 L N 1.633 122.882 121.223 0.044 0.000 2.342 227 L HA 0.320 4.660 4.340 0.001 0.000 0.271 227 L C 0.814 177.718 176.870 0.058 0.000 1.008 227 L CA -1.403 53.466 54.840 0.049 0.000 0.818 227 L CB 1.492 43.592 42.059 0.067 0.000 1.296 227 L HN 0.197 nan 8.230 nan 0.000 0.427 228 Q N 1.316 121.147 119.800 0.053 0.000 2.369 228 Q HA -0.031 4.309 4.340 0.001 0.000 0.295 228 Q C 0.531 176.590 176.000 0.099 0.000 1.075 228 Q CA 0.258 56.103 55.803 0.069 0.000 0.941 228 Q CB 0.377 29.147 28.738 0.054 0.000 1.260 228 Q HN 0.460 nan 8.270 nan 0.000 0.417 229 N N 1.625 120.403 118.700 0.130 0.000 2.223 229 N HA -0.178 4.563 4.740 0.001 0.000 0.185 229 N C 1.381 177.002 175.510 0.185 0.000 1.016 229 N CA 1.102 54.261 53.050 0.182 0.000 0.863 229 N CB 0.040 38.665 38.487 0.229 0.000 0.983 229 N HN 0.569 nan 8.380 nan 0.000 0.429 230 E N 0.460 120.717 120.200 0.095 0.000 2.058 230 E HA -0.130 4.220 4.350 0.001 0.000 0.194 230 E C 1.452 178.109 176.600 0.094 0.000 0.997 230 E CA 1.679 58.112 56.400 0.055 0.000 0.801 230 E CB -0.518 29.197 29.700 0.025 0.000 0.746 230 E HN 0.260 nan 8.360 nan 0.000 0.450 231 T N 1.077 115.684 114.554 0.088 0.000 2.653 231 T HA -0.268 4.083 4.350 0.001 0.000 0.267 231 T C 1.783 176.497 174.700 0.024 0.000 1.037 231 T CA 1.762 63.903 62.100 0.067 0.000 1.159 231 T CB -0.523 68.395 68.868 0.082 0.000 0.859 231 T HN 0.295 nan 8.240 nan 0.000 0.449 232 L N -0.170 121.092 121.223 0.065 0.000 2.131 232 L HA 0.058 4.398 4.340 0.001 0.000 0.206 232 L C 2.285 179.133 176.870 -0.037 0.000 1.087 232 L CA 1.728 56.573 54.840 0.008 0.000 0.767 232 L CB -0.472 41.600 42.059 0.022 0.000 0.917 232 L HN 0.194 nan 8.230 nan 0.000 0.441 233 H N -0.346 118.688 119.070 -0.061 0.000 2.352 233 H HA -0.147 4.409 4.556 0.001 0.000 0.299 233 H C 2.182 177.410 175.328 -0.166 0.000 1.097 233 H CA 2.433 58.435 56.048 -0.076 0.000 1.311 233 H CB -0.275 29.462 29.762 -0.042 0.000 1.377 233 H HN 0.284 nan 8.280 nan 0.000 0.504 234 L N -0.377 120.780 121.223 -0.110 0.000 1.989 234 L HA -0.264 4.076 4.340 0.001 0.000 0.211 234 L C 2.748 179.140 176.870 -0.798 0.000 1.071 234 L CA 1.103 55.647 54.840 -0.494 0.000 0.749 234 L CB -0.688 41.073 42.059 -0.497 0.000 0.890 234 L HN 0.384 nan 8.230 nan 0.000 0.431 235 A N -0.185 122.334 122.820 -0.502 0.000 1.869 235 A HA -0.240 4.080 4.320 0.001 0.000 0.218 235 A C 2.277 179.736 177.584 -0.208 0.000 1.203 235 A CA 2.454 54.284 52.037 -0.346 0.000 0.638 235 A CB -1.153 17.758 19.000 -0.148 0.000 0.831 235 A HN 0.238 nan 8.150 nan 0.000 0.450 236 V N 1.420 121.250 119.914 -0.141 0.000 2.324 236 V HA -0.325 3.796 4.120 0.001 0.000 0.250 236 V C 2.540 178.624 176.094 -0.017 0.000 1.060 236 V CA 2.289 64.558 62.300 -0.052 0.000 1.042 236 V CB -1.119 30.668 31.823 -0.061 0.000 0.650 236 V HN 0.807 nan 8.190 nan 0.000 0.450 237 N N -0.429 118.227 118.700 -0.072 0.000 2.084 237 N HA -0.220 4.521 4.740 0.001 0.000 0.190 237 N C 2.004 177.598 175.510 0.139 0.000 1.030 237 N CA 1.898 54.962 53.050 0.023 0.000 0.849 237 N CB -0.177 38.314 38.487 0.006 0.000 1.012 237 N HN 0.487 nan 8.380 nan 0.000 0.423 238 Y N 1.944 122.238 120.300 -0.010 0.000 2.049 238 Y HA -0.109 4.441 4.550 0.001 0.000 0.277 238 Y C 2.703 178.616 175.900 0.021 0.000 1.143 238 Y CA 0.450 58.541 58.100 -0.016 0.000 1.115 238 Y CB -1.171 37.260 38.460 -0.048 0.000 0.975 238 Y HN 0.014 nan 8.280 nan 0.000 0.487 239 I N 0.124 120.801 120.570 0.177 0.000 2.147 239 I HA -0.405 3.766 4.170 0.001 0.000 0.245 239 I C 2.058 178.231 176.117 0.092 0.000 1.059 239 I CA 2.054 63.423 61.300 0.115 0.000 1.320 239 I CB -0.534 37.514 38.000 0.080 0.000 1.021 239 I HN 0.239 nan 8.210 nan 0.000 0.415 240 D N 0.373 120.825 120.400 0.086 0.000 2.144 240 D HA -0.122 4.518 4.640 0.001 0.000 0.200 240 D C 2.383 178.597 176.300 -0.143 0.000 0.978 240 D CA 1.194 55.222 54.000 0.046 0.000 0.833 240 D CB -0.074 40.838 40.800 0.187 0.000 0.961 240 D HN 0.336 nan 8.370 nan 0.000 0.470 241 R N -0.690 119.793 120.500 -0.028 0.000 2.119 241 R HA -0.011 4.330 4.340 0.001 0.000 0.222 241 R C 2.122 178.350 176.300 -0.120 0.000 1.088 241 R CA 0.300 56.359 56.100 -0.069 0.000 0.984 241 R CB -0.266 30.032 30.300 -0.003 0.000 0.884 241 R HN 0.117 nan 8.270 nan 0.000 0.447 242 F N 1.213 121.076 119.950 -0.146 0.000 2.134 242 F HA -0.096 4.432 4.527 0.001 0.000 0.299 242 F C 1.551 177.226 175.800 -0.208 0.000 1.097 242 F CA 1.384 59.297 58.000 -0.145 0.000 1.264 242 F CB -0.051 38.888 39.000 -0.101 0.000 1.001 242 F HN -0.104 nan 8.300 nan 0.000 0.479 243 L N 0.007 121.168 121.223 -0.103 0.000 2.465 243 L HA -0.116 4.225 4.340 0.001 0.000 0.224 243 L C 1.909 178.411 176.870 -0.613 0.000 1.145 243 L CA 1.012 55.647 54.840 -0.342 0.000 0.834 243 L CB -0.732 41.051 42.059 -0.459 0.000 0.944 243 L HN 0.193 nan 8.230 nan 0.000 0.451 244 S N -2.462 112.892 115.700 -0.577 0.000 2.631 244 S HA 0.088 4.558 4.470 0.001 0.000 0.217 244 S C 1.324 175.791 174.600 -0.223 0.000 0.958 244 S CA 0.173 58.152 58.200 -0.368 0.000 0.920 244 S CB 0.239 63.312 63.200 -0.211 0.000 0.776 244 S HN 0.322 nan 8.310 nan 0.000 0.517 245 S N 0.538 116.065 115.700 -0.287 0.000 2.728 245 S HA 0.426 4.897 4.470 0.001 0.000 0.257 245 S C 0.040 174.486 174.600 -0.257 0.000 1.060 245 S CA -0.372 57.680 58.200 -0.246 0.000 1.126 245 S CB 0.310 63.349 63.200 -0.269 0.000 1.099 245 S HN 0.322 nan 8.310 nan 0.000 0.617 246 M N 2.146 121.563 119.600 -0.305 0.000 2.183 246 M HA 0.413 4.894 4.480 0.001 0.000 0.277 246 M C -0.970 175.265 176.300 -0.108 0.000 0.995 246 M CA -0.107 55.028 55.300 -0.275 0.000 0.969 246 M CB 1.793 34.030 32.600 -0.604 0.000 1.659 246 M HN -0.130 nan 8.290 nan 0.000 0.462 247 S N 1.954 117.629 115.700 -0.042 0.000 2.562 247 S HA 0.577 5.047 4.470 0.001 0.000 0.281 247 S C 0.049 174.685 174.600 0.059 0.000 1.333 247 S CA -0.466 57.745 58.200 0.018 0.000 1.052 247 S CB 0.902 64.112 63.200 0.016 0.000 0.884 247 S HN 0.503 nan 8.310 nan 0.000 0.506 248 V N 3.090 123.055 119.914 0.085 0.000 3.007 248 V HA 0.485 4.605 4.120 0.001 0.000 0.311 248 V C -0.869 175.271 176.094 0.078 0.000 1.120 248 V CA -0.908 61.455 62.300 0.104 0.000 0.980 248 V CB 2.007 33.917 31.823 0.144 0.000 1.033 248 V HN 0.554 nan 8.190 nan 0.000 0.429 249 L N 2.886 124.149 121.223 0.068 0.000 2.352 249 L HA 0.572 4.912 4.340 0.001 0.000 0.269 249 L C 1.689 178.597 176.870 0.064 0.000 1.034 249 L CA -0.207 54.668 54.840 0.058 0.000 0.806 249 L CB 1.415 43.504 42.059 0.049 0.000 1.244 249 L HN 0.794 nan 8.230 nan 0.000 0.447 250 R N 0.933 121.467 120.500 0.056 0.000 2.193 250 R HA -0.079 4.261 4.340 0.001 0.000 0.229 250 R C 1.162 177.501 176.300 0.065 0.000 1.110 250 R CA 1.397 57.531 56.100 0.057 0.000 0.988 250 R CB -0.776 29.548 30.300 0.041 0.000 0.871 250 R HN 0.770 nan 8.270 nan 0.000 0.458 251 G N 0.896 109.738 108.800 0.068 0.000 2.559 251 G HA2 -0.123 3.837 3.960 0.001 0.000 0.216 251 G HA3 -0.123 3.837 3.960 0.001 0.000 0.216 251 G C 1.280 176.299 174.900 0.199 0.000 1.126 251 G CA 0.180 45.337 45.100 0.096 0.000 0.778 251 G HN 0.190 nan 8.290 nan 0.000 0.543 252 K N -0.893 119.589 120.400 0.136 0.000 2.491 252 K HA 0.266 4.586 4.320 0.001 0.000 0.211 252 K C 1.862 178.457 176.600 -0.009 0.000 1.210 252 K CA -0.427 55.902 56.287 0.069 0.000 1.003 252 K CB -0.020 32.498 32.500 0.030 0.000 1.009 252 K HN 0.215 nan 8.250 nan 0.000 0.577 253 L N 2.564 123.819 121.223 0.052 0.000 1.978 253 L HA -0.245 4.095 4.340 0.001 0.000 0.218 253 L C 2.483 179.389 176.870 0.061 0.000 1.075 253 L CA 2.173 57.044 54.840 0.051 0.000 0.767 253 L CB -0.506 41.604 42.059 0.085 0.000 0.890 253 L HN 0.292 nan 8.230 nan 0.000 0.434 254 Q N -1.479 118.397 119.800 0.127 0.000 2.443 254 Q HA -0.224 4.117 4.340 0.001 0.000 0.213 254 Q C 1.964 178.061 176.000 0.161 0.000 0.982 254 Q CA 1.572 57.480 55.803 0.175 0.000 0.894 254 Q CB -0.152 28.637 28.738 0.085 0.000 0.947 254 Q HN 0.542 nan 8.270 nan 0.000 0.480 255 L N -1.118 120.012 121.223 -0.155 0.000 2.130 255 L HA -0.005 4.335 4.340 0.001 0.000 0.200 255 L C 2.049 178.746 176.870 -0.289 0.000 1.075 255 L CA 0.979 55.501 54.840 -0.531 0.000 0.768 255 L CB -0.475 40.964 42.059 -1.033 0.000 0.933 255 L HN 0.070 nan 8.230 nan 0.000 0.451 256 V N 0.629 120.371 119.914 -0.287 0.000 2.317 256 V HA -0.308 3.813 4.120 0.001 0.000 0.251 256 V C 2.543 178.514 176.094 -0.204 0.000 1.065 256 V CA 2.051 64.130 62.300 -0.369 0.000 1.049 256 V CB -1.660 29.936 31.823 -0.378 0.000 0.651 256 V HN 0.667 nan 8.190 nan 0.000 0.450 257 G N -0.929 107.855 108.800 -0.027 0.000 2.404 257 G HA2 -0.205 3.756 3.960 0.001 0.000 0.215 257 G HA3 -0.205 3.756 3.960 0.001 0.000 0.215 257 G C 1.668 176.603 174.900 0.058 0.000 1.174 257 G CA 1.312 46.459 45.100 0.078 0.000 0.780 257 G HN 0.476 nan 8.290 nan 0.000 0.537 258 T N 1.842 116.483 114.554 0.144 0.000 2.684 258 T HA -0.068 4.283 4.350 0.001 0.000 0.267 258 T C 2.779 177.337 174.700 -0.237 0.000 1.036 258 T CA 1.716 63.867 62.100 0.086 0.000 1.148 258 T CB -0.386 68.619 68.868 0.229 0.000 0.863 258 T HN 0.366 nan 8.240 nan 0.000 0.436 259 A N 1.375 124.061 122.820 -0.223 0.000 1.898 259 A HA 0.277 4.597 4.320 0.001 0.000 0.216 259 A C 2.688 180.138 177.584 -0.223 0.000 1.181 259 A CA 1.657 53.531 52.037 -0.271 0.000 0.620 259 A CB -1.147 17.703 19.000 -0.250 0.000 0.819 259 A HN 0.499 nan 8.150 nan 0.000 0.442 260 A N -0.838 121.888 122.820 -0.156 0.000 1.917 260 A HA -0.210 4.111 4.320 0.001 0.000 0.219 260 A C 2.192 179.757 177.584 -0.031 0.000 1.182 260 A CA 2.397 54.427 52.037 -0.012 0.000 0.633 260 A CB -0.513 18.500 19.000 0.021 0.000 0.819 260 A HN 0.521 nan 8.150 nan 0.000 0.448 261 M N -1.047 118.467 119.600 -0.143 0.000 2.086 261 M HA -0.065 4.415 4.480 0.001 0.000 0.261 261 M C 1.904 178.013 176.300 -0.319 0.000 1.067 261 M CA 1.571 56.786 55.300 -0.142 0.000 1.116 261 M CB -0.565 32.024 32.600 -0.019 0.000 1.348 261 M HN 0.385 nan 8.290 nan 0.000 0.407 262 L N -0.011 120.709 121.223 -0.839 0.000 1.990 262 L HA -0.233 4.108 4.340 0.001 0.000 0.213 262 L C 2.124 178.870 176.870 -0.207 0.000 1.072 262 L CA 2.026 56.381 54.840 -0.808 0.000 0.755 262 L CB -1.069 40.551 42.059 -0.733 0.000 0.889 262 L HN 0.425 nan 8.230 nan 0.000 0.432 263 L N -0.781 120.373 121.223 -0.116 0.000 1.970 263 L HA -0.255 4.086 4.340 0.001 0.000 0.212 263 L C 2.651 179.643 176.870 0.203 0.000 1.071 263 L CA 1.591 56.454 54.840 0.038 0.000 0.751 263 L CB -0.879 41.194 42.059 0.023 0.000 0.889 263 L HN 0.431 nan 8.230 nan 0.000 0.432 264 A N -1.062 121.924 122.820 0.277 0.000 1.940 264 A HA -0.217 4.104 4.320 0.001 0.000 0.219 264 A C 2.450 180.174 177.584 0.233 0.000 1.176 264 A CA 2.159 54.371 52.037 0.292 0.000 0.631 264 A CB -0.609 18.411 19.000 0.033 0.000 0.814 264 A HN 0.431 nan 8.150 nan 0.000 0.446 265 S N -0.461 115.337 115.700 0.163 0.000 2.382 265 S HA -0.124 4.347 4.470 0.001 0.000 0.228 265 S C 1.888 176.580 174.600 0.153 0.000 1.027 265 S CA 1.501 59.800 58.200 0.165 0.000 0.991 265 S CB -0.192 63.143 63.200 0.225 0.000 0.823 265 S HN 0.635 nan 8.310 nan 0.000 0.469 266 K N -0.240 120.250 120.400 0.151 0.000 2.211 266 K HA -0.010 4.311 4.320 0.001 0.000 0.203 266 K C 1.647 178.329 176.600 0.137 0.000 1.050 266 K CA 0.944 57.310 56.287 0.130 0.000 0.945 266 K CB -0.118 32.448 32.500 0.110 0.000 0.732 266 K HN 0.376 nan 8.250 nan 0.000 0.451 267 F N 0.987 120.992 119.950 0.091 0.000 2.374 267 F HA -0.006 4.521 4.527 0.001 0.000 0.291 267 F C 2.035 177.884 175.800 0.082 0.000 1.084 267 F CA 0.953 59.011 58.000 0.096 0.000 1.413 267 F CB 0.408 39.495 39.000 0.144 0.000 1.099 267 F HN -0.120 nan 8.300 nan 0.000 0.534 268 E N -0.108 120.163 120.200 0.119 0.000 2.465 268 E HA 0.086 4.437 4.350 0.001 0.000 0.209 268 E C 0.017 176.626 176.600 0.015 0.000 0.951 268 E CA 0.060 56.494 56.400 0.058 0.000 0.997 268 E CB 0.043 29.870 29.700 0.212 0.000 1.025 268 E HN 0.231 nan 8.360 nan 0.000 0.500 269 E N 0.361 120.583 120.200 0.037 0.000 2.248 269 E HA 0.183 4.534 4.350 0.001 0.000 0.272 269 E C 0.982 177.598 176.600 0.028 0.000 1.008 269 E CA -0.326 56.088 56.400 0.024 0.000 0.856 269 E CB 1.548 31.268 29.700 0.033 0.000 1.120 269 E HN 0.142 nan 8.360 nan 0.000 0.397 270 I N 0.852 121.430 120.570 0.014 0.000 2.113 270 I HA -0.250 3.920 4.170 0.001 0.000 0.238 270 I C 0.471 176.780 176.117 0.320 0.000 1.070 270 I CA 1.410 62.769 61.300 0.100 0.000 1.332 270 I CB -0.232 37.803 38.000 0.057 0.000 1.044 270 I HN 0.413 nan 8.210 nan 0.000 0.402 271 Y N 0.102 120.413 120.300 0.019 0.000 2.409 271 Y HA 0.685 5.236 4.550 0.001 0.000 0.343 271 Y C -2.800 173.128 175.900 0.046 0.000 0.973 271 Y CA -4.827 53.291 58.100 0.029 0.000 1.064 271 Y CB -0.884 37.592 38.460 0.026 0.000 1.207 271 Y HN -0.148 nan 8.280 nan 0.000 0.452 272 P HA 0.335 nan 4.420 nan 0.000 0.286 272 P C -2.680 174.700 177.300 0.134 0.000 1.261 272 P CA -1.623 61.562 63.100 0.142 0.000 0.821 272 P CB 0.817 32.616 31.700 0.164 0.000 1.013 273 P HA -0.040 nan 4.420 nan 0.000 0.265 273 P C 0.116 177.464 177.300 0.081 0.000 1.167 273 P CA 0.635 63.705 63.100 -0.050 0.000 0.760 273 P CB 0.370 31.777 31.700 -0.488 0.000 0.783 274 E N 0.477 120.715 120.200 0.063 0.000 2.447 274 E HA -0.009 4.341 4.350 0.001 0.000 0.259 274 E C 1.314 178.013 176.600 0.164 0.000 1.196 274 E CA -0.567 55.895 56.400 0.103 0.000 0.995 274 E CB 0.227 29.973 29.700 0.077 0.000 0.974 274 E HN 0.102 nan 8.360 nan 0.000 0.465 275 V N 1.223 121.234 119.914 0.162 0.000 2.515 275 V HA -0.262 3.858 4.120 0.001 0.000 0.250 275 V C 1.958 178.169 176.094 0.195 0.000 1.058 275 V CA 2.110 64.526 62.300 0.195 0.000 1.064 275 V CB -0.901 30.992 31.823 0.117 0.000 0.675 275 V HN 0.804 nan 8.190 nan 0.000 0.461 276 A N 0.342 123.245 122.820 0.139 0.000 1.883 276 A HA -0.238 4.082 4.320 0.001 0.000 0.217 276 A C 2.212 179.900 177.584 0.172 0.000 1.186 276 A CA 1.901 54.022 52.037 0.140 0.000 0.624 276 A CB -0.461 18.599 19.000 0.100 0.000 0.822 276 A HN 0.594 nan 8.150 nan 0.000 0.444 277 E N -0.977 119.283 120.200 0.099 0.000 2.058 277 E HA -0.218 4.133 4.350 0.001 0.000 0.194 277 E C 1.784 178.418 176.600 0.056 0.000 0.997 277 E CA 1.295 57.727 56.400 0.053 0.000 0.801 277 E CB -0.484 29.090 29.700 -0.209 0.000 0.746 277 E HN 0.670 nan 8.360 nan 0.000 0.450 278 F N 0.911 120.861 119.950 -0.001 0.000 2.293 278 F HA -0.140 4.388 4.527 0.001 0.000 0.300 278 F C 2.394 178.291 175.800 0.161 0.000 1.086 278 F CA 0.619 58.636 58.000 0.028 0.000 1.375 278 F CB -0.215 38.779 39.000 -0.010 0.000 1.045 278 F HN -0.169 nan 8.300 nan 0.000 0.516 279 V N -1.169 118.947 119.914 0.337 0.000 2.323 279 V HA -0.307 3.814 4.120 0.001 0.000 0.244 279 V C 2.037 178.280 176.094 0.249 0.000 1.041 279 V CA 1.783 64.249 62.300 0.277 0.000 1.025 279 V CB -0.879 31.074 31.823 0.216 0.000 0.656 279 V HN 0.371 nan 8.190 nan 0.000 0.451 280 Y N 0.480 120.873 120.300 0.155 0.000 2.069 280 Y HA -0.292 4.259 4.550 0.002 0.000 0.278 280 Y C 2.110 178.115 175.900 0.176 0.000 1.175 280 Y CA 2.106 60.289 58.100 0.140 0.000 1.134 280 Y CB -0.315 38.225 38.460 0.133 0.000 0.965 280 Y HN 0.223 nan 8.280 nan 0.000 0.498 281 I N 0.608 121.338 120.570 0.268 0.000 3.241 281 I HA -0.158 4.012 4.170 0.001 0.000 0.280 281 I C 1.999 178.298 176.117 0.304 0.000 1.320 281 I CA 1.822 63.309 61.300 0.312 0.000 1.413 281 I CB -0.928 37.349 38.000 0.463 0.000 1.060 281 I HN 0.542 nan 8.210 nan 0.000 0.500 282 T N -4.181 110.475 114.554 0.170 0.000 3.069 282 T HA 0.132 4.482 4.350 0.001 0.000 0.252 282 T C 0.655 175.262 174.700 -0.155 0.000 1.053 282 T CA 0.054 62.166 62.100 0.019 0.000 0.964 282 T CB -0.159 68.788 68.868 0.131 0.000 1.005 282 T HN 0.221 nan 8.240 nan 0.000 0.532 283 D N 2.503 122.791 120.400 -0.186 0.000 2.778 283 D HA -0.130 4.510 4.640 0.001 0.000 0.246 283 D C -0.484 175.716 176.300 -0.166 0.000 1.107 283 D CA 0.869 54.739 54.000 -0.218 0.000 0.732 283 D CB -2.099 38.581 40.800 -0.200 0.000 1.055 283 D HN 0.739 nan 8.370 nan 0.000 0.429 284 D N -1.303 119.030 120.400 -0.111 0.000 2.864 284 D HA -0.284 4.357 4.640 0.001 0.000 0.219 284 D C 1.453 177.694 176.300 -0.099 0.000 1.184 284 D CA 1.272 55.248 54.000 -0.039 0.000 0.604 284 D CB -0.862 39.935 40.800 -0.004 0.000 1.045 284 D HN 0.527 nan 8.370 nan 0.000 0.409 285 T N -2.637 111.788 114.554 -0.216 0.000 2.929 285 T HA -0.150 4.201 4.350 0.001 0.000 0.271 285 T C 0.384 174.802 174.700 -0.470 0.000 1.085 285 T CA 1.006 62.851 62.100 -0.426 0.000 1.125 285 T CB 0.011 68.456 68.868 -0.705 0.000 0.874 285 T HN 0.394 nan 8.240 nan 0.000 0.494 286 Y N 0.436 120.734 120.300 -0.004 0.000 2.662 286 Y HA 0.597 5.148 4.550 0.001 0.000 0.335 286 Y C 0.534 176.449 175.900 0.025 0.000 1.066 286 Y CA -1.130 56.975 58.100 0.009 0.000 1.116 286 Y CB 1.425 39.893 38.460 0.013 0.000 1.308 286 Y HN 0.062 nan 8.280 nan 0.000 0.502 287 T N -2.609 112.067 114.554 0.203 0.000 2.942 287 T HA 0.314 4.665 4.350 0.001 0.000 0.289 287 T C 0.763 175.527 174.700 0.107 0.000 1.044 287 T CA -0.917 61.258 62.100 0.125 0.000 1.023 287 T CB 1.932 70.852 68.868 0.087 0.000 1.123 287 T HN 0.668 nan 8.240 nan 0.000 0.512 288 K N 0.480 120.936 120.400 0.093 0.000 2.074 288 K HA -0.166 4.155 4.320 0.001 0.000 0.209 288 K C 2.011 178.643 176.600 0.054 0.000 1.048 288 K CA 1.639 57.975 56.287 0.081 0.000 0.926 288 K CB -0.229 32.316 32.500 0.076 0.000 0.713 288 K HN 0.714 nan 8.250 nan 0.000 0.444 289 K N 0.525 120.952 120.400 0.045 0.000 2.217 289 K HA -0.113 4.207 4.320 0.001 0.000 0.202 289 K C 2.055 178.663 176.600 0.013 0.000 1.051 289 K CA 0.905 57.207 56.287 0.025 0.000 0.952 289 K CB 0.161 32.673 32.500 0.021 0.000 0.736 289 K HN 0.215 nan 8.250 nan 0.000 0.453 290 Q N -0.087 119.728 119.800 0.026 0.000 2.046 290 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 290 Q C 2.081 178.055 176.000 -0.043 0.000 0.975 290 Q CA 1.427 57.230 55.803 0.001 0.000 0.836 290 Q CB 0.028 28.793 28.738 0.045 0.000 0.896 290 Q HN 0.122 nan 8.270 nan 0.000 0.428 291 V N 0.734 120.636 119.914 -0.020 0.000 2.407 291 V HA -0.230 3.891 4.120 0.001 0.000 0.248 291 V C 2.061 178.119 176.094 -0.060 0.000 1.055 291 V CA 1.239 63.505 62.300 -0.057 0.000 1.049 291 V CB -0.247 31.578 31.823 0.003 0.000 0.662 291 V HN 0.285 nan 8.190 nan 0.000 0.455 292 L N -0.571 120.640 121.223 -0.021 0.000 2.093 292 L HA -0.047 4.294 4.340 0.001 0.000 0.208 292 L C 2.573 179.440 176.870 -0.006 0.000 1.085 292 L CA 1.691 56.527 54.840 -0.008 0.000 0.755 292 L CB -1.093 40.975 42.059 0.014 0.000 0.904 292 L HN 0.212 nan 8.230 nan 0.000 0.435 293 R N -1.148 119.337 120.500 -0.026 0.000 2.083 293 R HA -0.175 4.166 4.340 0.001 0.000 0.237 293 R C 2.155 178.440 176.300 -0.025 0.000 1.137 293 R CA 1.617 57.693 56.100 -0.041 0.000 0.951 293 R CB -0.930 29.339 30.300 -0.052 0.000 0.851 293 R HN 0.316 nan 8.270 nan 0.000 0.434 294 M N 1.207 120.767 119.600 -0.066 0.000 2.132 294 M HA -0.155 4.326 4.480 0.001 0.000 0.263 294 M C 2.042 178.285 176.300 -0.096 0.000 1.065 294 M CA 1.875 57.113 55.300 -0.103 0.000 1.122 294 M CB -0.308 32.170 32.600 -0.202 0.000 1.365 294 M HN 0.209 nan 8.290 nan 0.000 0.411 295 E N -0.998 119.145 120.200 -0.095 0.000 2.113 295 E HA -0.384 3.966 4.350 0.001 0.000 0.210 295 E C 1.950 178.513 176.600 -0.062 0.000 1.040 295 E CA 2.405 58.747 56.400 -0.097 0.000 0.847 295 E CB -0.529 29.130 29.700 -0.069 0.000 0.755 295 E HN 0.799 nan 8.360 nan 0.000 0.459 296 H N -0.889 118.119 119.070 -0.104 0.000 2.321 296 H HA -0.132 4.424 4.556 0.001 0.000 0.300 296 H C 2.085 177.357 175.328 -0.093 0.000 1.087 296 H CA 1.735 57.728 56.048 -0.093 0.000 1.319 296 H CB -0.133 29.603 29.762 -0.043 0.000 1.379 296 H HN 0.279 nan 8.280 nan 0.000 0.501 297 L N 0.006 121.317 121.223 0.147 0.000 2.046 297 L HA -0.133 4.208 4.340 0.001 0.000 0.208 297 L C 2.255 179.198 176.870 0.121 0.000 1.077 297 L CA 1.225 56.148 54.840 0.139 0.000 0.747 297 L CB -0.685 41.466 42.059 0.153 0.000 0.896 297 L HN 0.221 nan 8.230 nan 0.000 0.432 298 V N -0.305 119.654 119.914 0.076 0.000 2.282 298 V HA -0.349 3.771 4.120 0.001 0.000 0.249 298 V C 2.609 178.629 176.094 -0.123 0.000 1.057 298 V CA 2.181 64.527 62.300 0.078 0.000 1.032 298 V CB -0.627 31.126 31.823 -0.116 0.000 0.645 298 V HN 0.441 nan 8.190 nan 0.000 0.447 299 L N -0.504 120.533 121.223 -0.310 0.000 1.970 299 L HA -0.247 4.094 4.340 0.001 0.000 0.212 299 L C 2.681 179.217 176.870 -0.556 0.000 1.071 299 L CA 2.067 56.516 54.840 -0.652 0.000 0.751 299 L CB -0.700 40.747 42.059 -1.020 0.000 0.889 299 L HN 0.291 nan 8.230 nan 0.000 0.432 300 K N -0.171 120.018 120.400 -0.353 0.000 2.071 300 K HA -0.268 4.053 4.320 0.001 0.000 0.217 300 K C 1.867 178.402 176.600 -0.108 0.000 1.054 300 K CA 2.366 58.569 56.287 -0.139 0.000 0.937 300 K CB -0.228 32.265 32.500 -0.011 0.000 0.719 300 K HN 0.164 nan 8.250 nan 0.000 0.454 301 V N 1.356 121.207 119.914 -0.105 0.000 2.488 301 V HA -0.170 3.950 4.120 0.001 0.000 0.246 301 V C 2.004 178.021 176.094 -0.129 0.000 1.046 301 V CA 1.200 63.424 62.300 -0.126 0.000 1.053 301 V CB -0.245 31.464 31.823 -0.190 0.000 0.679 301 V HN 0.308 nan 8.190 nan 0.000 0.458 302 L N 1.132 122.268 121.223 -0.144 0.000 2.650 302 L HA 0.038 4.378 4.340 0.001 0.000 0.235 302 L C 1.546 178.353 176.870 -0.105 0.000 1.149 302 L CA 0.919 55.669 54.840 -0.149 0.000 0.887 302 L CB -1.474 40.440 42.059 -0.241 0.000 1.021 302 L HN 0.698 nan 8.230 nan 0.000 0.441 303 T N -2.492 112.022 114.554 -0.067 0.000 3.760 303 T HA -0.349 4.002 4.350 0.001 0.000 0.366 303 T C 0.411 175.234 174.700 0.205 0.000 0.761 303 T CA 0.891 63.033 62.100 0.071 0.000 1.887 303 T CB -2.222 66.675 68.868 0.048 0.000 1.811 303 T HN 0.452 nan 8.240 nan 0.000 0.749 304 F N -1.472 118.410 119.950 -0.114 0.000 2.871 304 F HA -0.152 4.375 4.527 0.001 0.000 0.326 304 F C 0.451 176.170 175.800 -0.135 0.000 0.675 304 F CA 1.312 59.238 58.000 -0.123 0.000 1.188 304 F CB -1.511 37.438 39.000 -0.084 0.000 1.567 304 F HN 0.529 nan 8.300 nan 0.000 0.325 305 D N 1.949 122.338 120.400 -0.018 0.000 2.365 305 D HA 0.411 5.051 4.640 0.001 0.000 0.237 305 D C 1.129 177.322 176.300 -0.178 0.000 1.190 305 D CA -0.050 53.917 54.000 -0.055 0.000 0.867 305 D CB 0.773 41.551 40.800 -0.036 0.000 1.050 305 D HN 0.276 nan 8.370 nan 0.000 0.491 306 L N 0.473 121.557 121.223 -0.232 0.000 2.749 306 L HA 0.222 4.563 4.340 0.001 0.000 0.242 306 L C 1.365 177.954 176.870 -0.469 0.000 1.103 306 L CA -0.016 54.566 54.840 -0.431 0.000 0.906 306 L CB 0.366 42.082 42.059 -0.572 0.000 1.228 306 L HN 0.216 nan 8.230 nan 0.000 0.517 307 A N 1.580 124.189 122.820 -0.352 0.000 3.033 307 A HA 0.569 4.889 4.320 0.001 0.000 0.250 307 A C 0.839 178.370 177.584 -0.088 0.000 1.633 307 A CA -0.142 51.749 52.037 -0.242 0.000 1.290 307 A CB -0.782 18.245 19.000 0.046 0.000 1.048 307 A HN 0.217 nan 8.150 nan 0.000 0.648 308 A N 1.982 124.764 122.820 -0.064 0.000 2.450 308 A HA 0.560 4.881 4.320 0.001 0.000 0.255 308 A C -2.221 175.350 177.584 -0.022 0.000 1.096 308 A CA -1.312 50.716 52.037 -0.014 0.000 0.778 308 A CB -0.188 18.840 19.000 0.047 0.000 1.031 308 A HN 0.444 nan 8.150 nan 0.000 0.494 309 P HA 0.135 nan 4.420 nan 0.000 0.264 309 P C 0.143 177.461 177.300 0.029 0.000 1.183 309 P CA 0.478 63.548 63.100 -0.051 0.000 0.763 309 P CB 0.578 32.279 31.700 0.001 0.000 0.807 310 T N -1.603 112.947 114.554 -0.006 0.000 2.916 310 T HA 0.294 4.645 4.350 0.001 0.000 0.292 310 T C 1.106 175.871 174.700 0.110 0.000 1.064 310 T CA -0.764 61.379 62.100 0.072 0.000 1.011 310 T CB 0.704 69.589 68.868 0.029 0.000 1.152 310 T HN -0.033 nan 8.240 nan 0.000 0.510 311 V N 2.076 122.086 119.914 0.161 0.000 2.231 311 V HA -0.260 3.860 4.120 0.001 0.000 0.250 311 V C 2.792 178.832 176.094 -0.089 0.000 1.058 311 V CA 2.922 65.289 62.300 0.112 0.000 1.022 311 V CB -1.376 30.547 31.823 0.167 0.000 0.640 311 V HN 1.071 nan 8.190 nan 0.000 0.445 312 N N -0.750 117.718 118.700 -0.385 0.000 2.348 312 N HA -0.252 4.489 4.740 0.001 0.000 0.185 312 N C 1.838 177.161 175.510 -0.312 0.000 1.019 312 N CA 1.445 54.225 53.050 -0.450 0.000 0.880 312 N CB -0.087 37.931 38.487 -0.783 0.000 0.965 312 N HN 0.638 nan 8.380 nan 0.000 0.437 313 Q N -0.910 118.721 119.800 -0.282 0.000 2.062 313 Q HA -0.042 4.299 4.340 0.001 0.000 0.196 313 Q C 1.283 177.029 176.000 -0.422 0.000 0.967 313 Q CA 1.259 56.865 55.803 -0.327 0.000 0.832 313 Q CB -0.046 28.465 28.738 -0.379 0.000 0.899 313 Q HN 0.437 nan 8.270 nan 0.000 0.442 314 F N 0.414 120.133 119.950 -0.384 0.000 2.407 314 F HA -0.102 4.426 4.527 0.001 0.000 0.299 314 F C 1.842 177.055 175.800 -0.979 0.000 1.097 314 F CA 0.754 58.345 58.000 -0.682 0.000 1.422 314 F CB -0.038 38.562 39.000 -0.667 0.000 1.067 314 F HN 0.041 nan 8.300 nan 0.000 0.539 315 L N -0.933 119.976 121.223 -0.523 0.000 2.141 315 L HA -0.183 4.158 4.340 0.001 0.000 0.209 315 L C 2.209 178.327 176.870 -1.253 0.000 1.094 315 L CA 1.359 55.735 54.840 -0.774 0.000 0.763 315 L CB -0.807 40.851 42.059 -0.668 0.000 0.908 315 L HN 0.105 nan 8.230 nan 0.000 0.437 316 T N -1.633 112.475 114.554 -0.742 0.000 2.937 316 T HA -0.097 4.253 4.350 0.001 0.000 0.260 316 T C 1.908 176.462 174.700 -0.243 0.000 1.051 316 T CA 0.625 62.455 62.100 -0.449 0.000 1.141 316 T CB 0.061 68.804 68.868 -0.210 0.000 0.879 316 T HN 0.250 nan 8.240 nan 0.000 0.459 317 Q N 0.325 119.957 119.800 -0.280 0.000 2.016 317 Q HA -0.070 4.271 4.340 0.001 0.000 0.200 317 Q C 2.163 178.128 176.000 -0.059 0.000 0.978 317 Q CA 1.376 57.083 55.803 -0.161 0.000 0.833 317 Q CB -0.553 28.096 28.738 -0.148 0.000 0.895 317 Q HN 0.540 nan 8.270 nan 0.000 0.427 318 Y N -0.052 120.085 120.300 -0.272 0.000 2.151 318 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 318 Y C 2.179 177.914 175.900 -0.276 0.000 1.166 318 Y CA 0.355 58.194 58.100 -0.435 0.000 1.163 318 Y CB -0.889 37.213 38.460 -0.598 0.000 0.974 318 Y HN 0.079 nan 8.280 nan 0.000 0.511 319 F N -0.427 119.473 119.950 -0.083 0.000 2.408 319 F HA -0.131 4.397 4.527 0.001 0.000 0.300 319 F C 2.081 177.927 175.800 0.077 0.000 1.090 319 F CA 0.264 58.266 58.000 0.004 0.000 1.427 319 F CB -1.252 37.794 39.000 0.078 0.000 1.070 319 F HN 0.081 nan 8.300 nan 0.000 0.549 320 L N -0.975 120.409 121.223 0.269 0.000 2.265 320 L HA -0.216 4.125 4.340 0.001 0.000 0.215 320 L C 1.612 178.549 176.870 0.111 0.000 1.117 320 L CA 1.303 56.235 54.840 0.154 0.000 0.782 320 L CB -0.768 41.301 42.059 0.017 0.000 0.914 320 L HN 0.293 nan 8.230 nan 0.000 0.441 321 H N -1.086 117.999 119.070 0.026 0.000 2.520 321 H HA 0.191 4.747 4.556 0.001 0.000 0.284 321 H C 0.460 175.848 175.328 0.101 0.000 1.037 321 H CA -0.385 55.668 56.048 0.009 0.000 1.168 321 H CB 0.583 30.295 29.762 -0.083 0.000 1.497 321 H HN 0.371 nan 8.280 nan 0.000 0.547 322 Q N 2.238 122.207 119.800 0.282 0.000 2.392 322 Q HA 0.007 4.348 4.340 0.001 0.000 0.262 322 Q C 0.263 176.333 176.000 0.117 0.000 1.003 322 Q CA 0.399 56.348 55.803 0.243 0.000 0.888 322 Q CB 1.084 29.953 28.738 0.218 0.000 1.260 322 Q HN 0.422 nan 8.270 nan 0.000 0.435 323 Q N 1.989 121.836 119.800 0.078 0.000 2.650 323 Q HA 0.430 4.771 4.340 0.001 0.000 0.239 323 Q C -2.730 173.281 176.000 0.018 0.000 0.893 323 Q CA -1.607 54.217 55.803 0.035 0.000 0.755 323 Q CB 0.878 29.629 28.738 0.023 0.000 1.349 323 Q HN 0.379 nan 8.270 nan 0.000 0.461 324 P HA 0.681 nan 4.420 nan 0.000 0.321 324 P C -0.530 176.780 177.300 0.017 0.000 1.304 324 P CA -0.560 62.547 63.100 0.012 0.000 0.759 324 P CB 0.542 32.242 31.700 -0.000 0.000 1.385 325 A N 0.213 123.040 122.820 0.011 0.000 2.386 325 A HA 0.376 4.697 4.320 0.001 0.000 0.246 325 A C 0.304 177.866 177.584 -0.037 0.000 1.089 325 A CA 0.037 52.072 52.037 -0.003 0.000 0.790 325 A CB -0.577 18.422 19.000 -0.001 0.000 1.042 325 A HN 0.705 nan 8.150 nan 0.000 0.497 326 N N -0.036 118.621 118.700 -0.072 0.000 2.905 326 N HA 0.067 4.807 4.740 0.001 0.000 0.255 326 N C 0.325 175.736 175.510 -0.164 0.000 1.199 326 N CA -0.092 52.893 53.050 -0.108 0.000 0.911 326 N CB 0.438 38.871 38.487 -0.089 0.000 1.550 326 N HN 0.514 nan 8.380 nan 0.000 0.599 327 C N 3.096 122.265 119.300 -0.218 0.000 2.393 327 C HA -0.123 4.337 4.460 0.001 0.000 0.276 327 C C 2.444 177.256 174.990 -0.296 0.000 1.215 327 C CA 0.591 59.429 59.018 -0.301 0.000 1.743 327 C CB -0.750 26.623 27.740 -0.611 0.000 2.044 327 C HN 0.723 nan 8.230 nan 0.000 0.464 328 K N 0.900 121.080 120.400 -0.366 0.000 2.052 328 K HA -0.216 4.105 4.320 0.001 0.000 0.215 328 K C 1.960 178.534 176.600 -0.044 0.000 1.053 328 K CA 2.122 58.323 56.287 -0.145 0.000 0.934 328 K CB -0.498 31.939 32.500 -0.106 0.000 0.717 328 K HN 0.435 nan 8.250 nan 0.000 0.450 329 V N 1.213 121.075 119.914 -0.086 0.000 2.287 329 V HA -0.281 3.839 4.120 0.001 0.000 0.248 329 V C 2.104 178.171 176.094 -0.045 0.000 1.053 329 V CA 1.912 64.174 62.300 -0.064 0.000 1.027 329 V CB -0.472 31.289 31.823 -0.103 0.000 0.646 329 V HN 0.364 nan 8.190 nan 0.000 0.447 330 E N 0.298 120.389 120.200 -0.181 0.000 2.038 330 E HA -0.197 4.154 4.350 0.001 0.000 0.195 330 E C 2.424 179.122 176.600 0.163 0.000 1.000 330 E CA 1.798 58.002 56.400 -0.327 0.000 0.803 330 E CB -0.227 29.201 29.700 -0.454 0.000 0.750 330 E HN 0.587 nan 8.360 nan 0.000 0.448 331 S N 0.974 116.823 115.700 0.249 0.000 2.370 331 S HA -0.192 4.278 4.470 0.001 0.000 0.226 331 S C 1.932 176.785 174.600 0.420 0.000 1.033 331 S CA 0.851 59.348 58.200 0.495 0.000 1.011 331 S CB -0.300 63.242 63.200 0.569 0.000 0.852 331 S HN 0.131 nan 8.310 nan 0.000 0.457 332 L N 1.854 123.230 121.223 0.255 0.000 1.989 332 L HA -0.076 4.265 4.340 0.001 0.000 0.211 332 L C 2.508 179.480 176.870 0.170 0.000 1.071 332 L CA 1.940 56.890 54.840 0.183 0.000 0.749 332 L CB -1.058 41.064 42.059 0.105 0.000 0.890 332 L HN 0.277 nan 8.230 nan 0.000 0.431 333 A N -1.044 121.918 122.820 0.236 0.000 1.908 333 A HA -0.249 4.072 4.320 0.001 0.000 0.218 333 A C 2.244 179.981 177.584 0.255 0.000 1.181 333 A CA 2.081 54.298 52.037 0.299 0.000 0.627 333 A CB -0.542 18.823 19.000 0.608 0.000 0.818 333 A HN 0.476 nan 8.150 nan 0.000 0.445 334 M N -1.567 118.247 119.600 0.357 0.000 2.110 334 M HA -0.181 4.300 4.480 0.001 0.000 0.257 334 M C 2.208 178.508 176.300 0.001 0.000 1.071 334 M CA 1.902 57.380 55.300 0.296 0.000 1.096 334 M CB -1.407 31.512 32.600 0.530 0.000 1.300 334 M HN 0.596 nan 8.290 nan 0.000 0.411 335 F N 1.530 121.192 119.950 -0.480 0.000 2.069 335 F HA -0.197 4.330 4.527 0.001 0.000 0.298 335 F C 2.121 177.604 175.800 -0.529 0.000 1.113 335 F CA 1.558 58.898 58.000 -1.101 0.000 1.214 335 F CB -0.768 37.595 39.000 -1.062 0.000 0.978 335 F HN 0.036 nan 8.300 nan 0.000 0.474 336 L N 0.341 121.201 121.223 -0.606 0.000 2.043 336 L HA -0.205 4.136 4.340 0.001 0.000 0.212 336 L C 2.827 179.459 176.870 -0.397 0.000 1.075 336 L CA 1.388 55.878 54.840 -0.584 0.000 0.752 336 L CB -1.945 39.896 42.059 -0.362 0.000 0.891 336 L HN 0.410 nan 8.230 nan 0.000 0.432 337 G N -0.018 108.658 108.800 -0.206 0.000 2.545 337 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 337 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 337 G C 1.393 176.214 174.900 -0.131 0.000 1.218 337 G CA 0.835 45.888 45.100 -0.078 0.000 0.787 337 G HN 0.442 nan 8.290 nan 0.000 0.571 338 E N 0.127 120.246 120.200 -0.135 0.000 2.118 338 E HA -0.070 4.281 4.350 0.001 0.000 0.195 338 E C 2.604 179.047 176.600 -0.262 0.000 0.992 338 E CA 0.485 56.770 56.400 -0.193 0.000 0.804 338 E CB -0.216 29.429 29.700 -0.092 0.000 0.741 338 E HN 0.391 nan 8.360 nan 0.000 0.458 339 L N 1.040 122.026 121.223 -0.395 0.000 2.131 339 L HA -0.175 4.165 4.340 0.001 0.000 0.210 339 L C 2.726 179.461 176.870 -0.224 0.000 1.092 339 L CA 1.275 55.898 54.840 -0.361 0.000 0.759 339 L CB -0.468 41.259 42.059 -0.553 0.000 0.903 339 L HN 0.201 nan 8.230 nan 0.000 0.435 340 S N -0.213 115.279 115.700 -0.348 0.000 2.474 340 S HA -0.122 4.348 4.470 0.001 0.000 0.235 340 S C 1.873 176.428 174.600 -0.076 0.000 0.997 340 S CA 0.593 58.496 58.200 -0.494 0.000 0.949 340 S CB -0.393 62.357 63.200 -0.750 0.000 0.766 340 S HN 0.409 nan 8.310 nan 0.000 0.517 341 L N 0.442 121.601 121.223 -0.107 0.000 2.353 341 L HA 0.051 4.392 4.340 0.001 0.000 0.220 341 L C 2.044 178.933 176.870 0.032 0.000 1.133 341 L CA 0.924 55.723 54.840 -0.068 0.000 0.798 341 L CB -0.378 41.572 42.059 -0.181 0.000 0.922 341 L HN 0.435 nan 8.230 nan 0.000 0.445 342 I N -1.230 119.388 120.570 0.080 0.000 3.708 342 I HA 0.014 4.185 4.170 0.001 0.000 0.302 342 I C 0.058 176.271 176.117 0.160 0.000 1.255 342 I CA 0.693 62.056 61.300 0.105 0.000 1.362 342 I CB 0.187 38.235 38.000 0.079 0.000 1.100 342 I HN 0.115 nan 8.210 nan 0.000 0.434 343 D N 1.747 122.272 120.400 0.209 0.000 2.412 343 D HA 0.314 4.955 4.640 0.001 0.000 0.276 343 D C 1.265 177.589 176.300 0.040 0.000 1.196 343 D CA 0.003 54.073 54.000 0.115 0.000 0.905 343 D CB 1.699 42.548 40.800 0.081 0.000 1.081 343 D HN -0.022 nan 8.370 nan 0.000 0.502 344 A N 1.810 124.643 122.820 0.022 0.000 2.131 344 A HA -0.239 4.082 4.320 0.001 0.000 0.224 344 A C 0.881 178.389 177.584 -0.127 0.000 1.172 344 A CA 1.461 53.472 52.037 -0.043 0.000 0.672 344 A CB -0.178 18.753 19.000 -0.115 0.000 0.815 344 A HN 0.409 nan 8.150 nan 0.000 0.477 345 D N -1.512 118.784 120.400 -0.173 0.000 2.453 345 D HA 0.472 5.112 4.640 0.001 0.000 0.238 345 D C -2.411 173.666 176.300 -0.372 0.000 1.088 345 D CA -1.452 52.409 54.000 -0.231 0.000 0.854 345 D CB 1.374 42.068 40.800 -0.176 0.000 1.076 345 D HN 0.054 nan 8.370 nan 0.000 0.533 346 P HA 0.159 nan 4.420 nan 0.000 0.288 346 P C -0.102 177.055 177.300 -0.238 0.000 1.682 346 P CA -0.255 62.651 63.100 -0.324 0.000 1.270 346 P CB 0.082 31.664 31.700 -0.196 0.000 1.596 347 Y N -0.424 119.902 120.300 0.045 0.000 2.561 347 Y HA 0.042 4.593 4.550 0.001 0.000 0.291 347 Y C 1.848 177.770 175.900 0.038 0.000 1.141 347 Y CA 0.140 58.312 58.100 0.120 0.000 1.303 347 Y CB -0.649 37.865 38.460 0.090 0.000 1.015 347 Y HN -0.047 nan 8.280 nan 0.000 0.547 348 L N 0.443 121.693 121.223 0.044 0.000 2.395 348 L HA -0.073 4.268 4.340 0.001 0.000 0.218 348 L C 2.086 178.900 176.870 -0.093 0.000 1.130 348 L CA 1.268 56.109 54.840 0.001 0.000 0.826 348 L CB -0.457 41.583 42.059 -0.032 0.000 0.941 348 L HN 0.194 nan 8.230 nan 0.000 0.451 349 K N -2.256 117.983 120.400 -0.269 0.000 2.418 349 K HA -0.049 4.271 4.320 0.001 0.000 0.195 349 K C -0.453 175.843 176.600 -0.507 0.000 1.035 349 K CA 0.348 56.386 56.287 -0.415 0.000 1.003 349 K CB -0.201 31.980 32.500 -0.533 0.000 0.793 349 K HN 0.041 nan 8.250 nan 0.000 0.494 350 Y N 1.849 122.160 120.300 0.018 0.000 2.330 350 Y HA 0.313 4.864 4.550 0.001 0.000 0.336 350 Y C 0.408 176.305 175.900 -0.006 0.000 1.036 350 Y CA -1.633 56.463 58.100 -0.006 0.000 1.125 350 Y CB 0.848 39.313 38.460 0.007 0.000 1.194 350 Y HN -0.152 nan 8.280 nan 0.000 0.469 351 L N 5.806 127.096 121.223 0.111 0.000 2.485 351 L HA 0.028 4.369 4.340 0.001 0.000 0.275 351 L C -1.175 175.715 176.870 0.033 0.000 1.207 351 L CA -1.294 53.578 54.840 0.054 0.000 0.855 351 L CB 0.589 42.657 42.059 0.015 0.000 1.114 351 L HN 0.489 nan 8.230 nan 0.000 0.485 352 P HA -0.186 nan 4.420 nan 0.000 0.215 352 P C 1.569 178.803 177.300 -0.109 0.000 1.153 352 P CA 1.538 64.664 63.100 0.044 0.000 0.853 352 P CB -0.008 31.799 31.700 0.179 0.000 0.788 353 S N -0.944 114.486 115.700 -0.451 0.000 2.420 353 S HA -0.128 4.343 4.470 0.001 0.000 0.237 353 S C 1.929 176.495 174.600 -0.057 0.000 1.023 353 S CA 1.656 59.373 58.200 -0.804 0.000 0.991 353 S CB -1.709 60.842 63.200 -1.081 0.000 0.792 353 S HN 0.002 nan 8.310 nan 0.000 0.488 354 V N 2.045 121.900 119.914 -0.099 0.000 2.300 354 V HA 0.025 4.146 4.120 0.001 0.000 0.241 354 V C 2.474 178.452 176.094 -0.194 0.000 1.034 354 V CA 1.399 63.566 62.300 -0.222 0.000 1.021 354 V CB -0.802 30.838 31.823 -0.305 0.000 0.662 354 V HN 0.446 nan 8.190 nan 0.000 0.458 355 I N 0.943 121.431 120.570 -0.137 0.000 2.229 355 I HA -0.361 3.809 4.170 0.001 0.000 0.250 355 I C 2.553 178.634 176.117 -0.059 0.000 1.096 355 I CA 1.854 63.071 61.300 -0.139 0.000 1.358 355 I CB -0.516 37.434 38.000 -0.084 0.000 1.047 355 I HN 0.364 nan 8.210 nan 0.000 0.422 356 A N 0.580 123.425 122.820 0.042 0.000 1.930 356 A HA 0.031 4.352 4.320 0.001 0.000 0.215 356 A C 2.382 180.200 177.584 0.388 0.000 1.176 356 A CA 1.344 53.492 52.037 0.185 0.000 0.632 356 A CB -1.121 17.951 19.000 0.120 0.000 0.819 356 A HN 0.434 nan 8.150 nan 0.000 0.445 357 G N -0.023 108.955 108.800 0.297 0.000 2.604 357 G HA2 -0.043 3.917 3.960 0.001 0.000 0.216 357 G HA3 -0.043 3.917 3.960 0.001 0.000 0.216 357 G C 1.831 176.604 174.900 -0.212 0.000 1.265 357 G CA 2.094 47.058 45.100 -0.226 0.000 0.804 357 G HN 0.956 nan 8.290 nan 0.000 0.579 358 A N 1.250 123.881 122.820 -0.315 0.000 1.883 358 A HA -0.191 4.129 4.320 0.001 0.000 0.232 358 A C 2.840 180.411 177.584 -0.022 0.000 1.671 358 A CA 3.895 55.807 52.037 -0.208 0.000 0.748 358 A CB -1.400 17.445 19.000 -0.257 0.000 0.850 358 A HN 1.410 nan 8.150 nan 0.000 0.488 359 A N -2.579 120.251 122.820 0.017 0.000 1.978 359 A HA -0.014 4.307 4.320 0.001 0.000 0.220 359 A C 2.042 179.765 177.584 0.232 0.000 1.170 359 A CA 1.946 54.027 52.037 0.073 0.000 0.636 359 A CB -0.633 18.403 19.000 0.060 0.000 0.810 359 A HN 0.858 nan 8.150 nan 0.000 0.448 360 F N -0.041 120.021 119.950 0.187 0.000 2.163 360 F HA -0.074 4.454 4.527 0.001 0.000 0.297 360 F C 2.159 178.129 175.800 0.284 0.000 1.094 360 F CA 1.821 60.014 58.000 0.322 0.000 1.290 360 F CB -0.672 38.612 39.000 0.472 0.000 1.017 360 F HN 0.546 nan 8.300 nan 0.000 0.483 361 H N -0.794 118.338 119.070 0.104 0.000 2.333 361 H HA -0.099 4.458 4.556 0.001 0.000 0.302 361 H C 2.175 177.506 175.328 0.006 0.000 1.075 361 H CA 1.883 57.944 56.048 0.021 0.000 1.348 361 H CB -0.487 29.281 29.762 0.011 0.000 1.393 361 H HN 0.199 nan 8.280 nan 0.000 0.509 362 L N 0.970 122.293 121.223 0.168 0.000 2.013 362 L HA -0.155 4.186 4.340 0.001 0.000 0.212 362 L C 2.482 179.395 176.870 0.072 0.000 1.073 362 L CA 2.121 57.050 54.840 0.149 0.000 0.753 362 L CB -1.714 40.429 42.059 0.139 0.000 0.890 362 L HN 0.549 nan 8.230 nan 0.000 0.432 363 A N -1.098 121.728 122.820 0.010 0.000 1.855 363 A HA -0.177 4.143 4.320 0.001 0.000 0.215 363 A C 2.172 179.706 177.584 -0.083 0.000 1.191 363 A CA 1.485 53.519 52.037 -0.005 0.000 0.613 363 A CB -0.960 18.067 19.000 0.046 0.000 0.829 363 A HN 0.373 nan 8.150 nan 0.000 0.442 364 L N -1.223 119.855 121.223 -0.241 0.000 1.997 364 L HA -0.271 4.069 4.340 0.001 0.000 0.227 364 L C 2.346 179.120 176.870 -0.160 0.000 1.087 364 L CA 2.718 57.392 54.840 -0.278 0.000 0.797 364 L CB -1.512 40.288 42.059 -0.430 0.000 0.902 364 L HN 0.604 nan 8.230 nan 0.000 0.441 365 Y N -0.099 120.009 120.300 -0.320 0.000 2.128 365 Y HA -0.276 4.275 4.550 0.001 0.000 0.284 365 Y C 2.560 178.400 175.900 -0.099 0.000 1.154 365 Y CA 2.521 60.462 58.100 -0.265 0.000 1.149 365 Y CB -0.689 37.573 38.460 -0.330 0.000 0.976 365 Y HN 0.247 nan 8.280 nan 0.000 0.505 366 T N -0.500 114.067 114.554 0.021 0.000 2.821 366 T HA -0.130 4.221 4.350 0.001 0.000 0.267 366 T C 1.929 176.594 174.700 -0.058 0.000 1.046 366 T CA 1.723 63.836 62.100 0.022 0.000 1.139 366 T CB -0.504 68.496 68.868 0.221 0.000 0.871 366 T HN 0.230 nan 8.240 nan 0.000 0.454 367 V N 1.208 121.087 119.914 -0.059 0.000 2.599 367 V HA 0.033 4.153 4.120 0.001 0.000 0.245 367 V C 2.493 178.532 176.094 -0.092 0.000 1.046 367 V CA 1.704 63.970 62.300 -0.056 0.000 1.065 367 V CB -0.397 31.399 31.823 -0.046 0.000 0.703 367 V HN 0.678 nan 8.190 nan 0.000 0.464 368 T N -3.716 110.765 114.554 -0.122 0.000 3.058 368 T HA 0.359 4.710 4.350 0.001 0.000 0.278 368 T C 1.515 176.129 174.700 -0.143 0.000 0.974 368 T CA 1.053 63.085 62.100 -0.113 0.000 0.893 368 T CB 0.864 69.677 68.868 -0.091 0.000 1.138 368 T HN 0.896 nan 8.240 nan 0.000 0.529 369 G N 1.626 110.286 108.800 -0.233 0.000 2.196 369 G HA2 -0.305 3.656 3.960 0.001 0.000 0.268 369 G HA3 -0.305 3.656 3.960 0.001 0.000 0.268 369 G C 0.174 175.006 174.900 -0.112 0.000 0.975 369 G CA 0.749 45.671 45.100 -0.296 0.000 0.648 369 G HN 0.714 nan 8.290 nan 0.000 0.538 370 Q N -0.116 119.636 119.800 -0.081 0.000 2.544 370 Q HA 0.559 4.900 4.340 0.001 0.000 0.194 370 Q C 0.533 176.521 176.000 -0.021 0.000 1.104 370 Q CA 0.729 56.513 55.803 -0.031 0.000 1.131 370 Q CB 1.026 29.732 28.738 -0.053 0.000 1.210 370 Q HN 0.542 nan 8.270 nan 0.000 0.639 371 S N -1.175 114.536 115.700 0.018 0.000 2.685 371 S HA 0.259 4.730 4.470 0.001 0.000 0.282 371 S C -1.750 172.978 174.600 0.213 0.000 1.159 371 S CA -0.895 57.367 58.200 0.104 0.000 0.833 371 S CB 0.940 64.298 63.200 0.264 0.000 1.151 371 S HN 0.709 nan 8.310 nan 0.000 0.485 372 W N 3.967 125.410 121.300 0.239 0.000 2.712 372 W HA 0.277 4.938 4.660 0.001 0.000 0.345 372 W C -2.797 173.797 176.519 0.126 0.000 1.424 372 W CA -1.163 56.298 57.345 0.192 0.000 1.375 372 W CB -0.049 29.535 29.460 0.208 0.000 1.483 372 W HN 0.458 nan 8.180 nan 0.000 0.561 373 P HA 0.038 nan 4.420 nan 0.000 0.274 373 P C 0.397 177.506 177.300 -0.318 0.000 1.237 373 P CA 0.174 63.153 63.100 -0.203 0.000 0.793 373 P CB 0.884 32.520 31.700 -0.106 0.000 0.977 374 E N 0.567 120.672 120.200 -0.158 0.000 2.110 374 E HA -0.162 4.188 4.350 0.001 0.000 0.193 374 E C 1.750 178.256 176.600 -0.157 0.000 0.988 374 E CA 1.757 58.075 56.400 -0.136 0.000 0.804 374 E CB -0.539 29.126 29.700 -0.059 0.000 0.745 374 E HN 0.426 nan 8.360 nan 0.000 0.458 375 S N 0.150 115.777 115.700 -0.121 0.000 2.387 375 S HA -0.194 4.277 4.470 0.001 0.000 0.230 375 S C 1.956 176.453 174.600 -0.172 0.000 1.035 375 S CA 1.016 59.186 58.200 -0.050 0.000 1.014 375 S CB -0.330 62.934 63.200 0.107 0.000 0.836 375 S HN 0.232 nan 8.310 nan 0.000 0.466 376 L N 0.222 121.176 121.223 -0.448 0.000 2.249 376 L HA 0.203 4.544 4.340 0.001 0.000 0.207 376 L C 2.277 178.788 176.870 -0.598 0.000 1.090 376 L CA 0.652 55.021 54.840 -0.785 0.000 0.802 376 L CB -0.310 40.898 42.059 -1.419 0.000 0.947 376 L HN 0.302 nan 8.230 nan 0.000 0.453 377 I N -0.462 119.804 120.570 -0.506 0.000 2.315 377 I HA -0.280 3.891 4.170 0.001 0.000 0.248 377 I C 2.655 178.741 176.117 -0.051 0.000 1.117 377 I CA 1.139 62.359 61.300 -0.133 0.000 1.404 377 I CB -0.143 37.814 38.000 -0.072 0.000 1.071 377 I HN 0.163 nan 8.210 nan 0.000 0.419 378 R N 0.667 121.110 120.500 -0.094 0.000 2.075 378 R HA -0.102 4.238 4.340 0.001 0.000 0.226 378 R C 2.344 178.619 176.300 -0.041 0.000 1.114 378 R CA 1.108 57.183 56.100 -0.042 0.000 0.972 378 R CB -0.069 30.210 30.300 -0.035 0.000 0.869 378 R HN 0.126 nan 8.270 nan 0.000 0.437 379 K N -0.360 119.988 120.400 -0.086 0.000 1.991 379 K HA -0.146 4.174 4.320 0.001 0.000 0.212 379 K C 1.670 178.231 176.600 -0.065 0.000 1.049 379 K CA 2.103 58.336 56.287 -0.091 0.000 0.932 379 K CB -0.110 32.264 32.500 -0.210 0.000 0.717 379 K HN 0.334 nan 8.250 nan 0.000 0.441 380 T N -3.244 111.236 114.554 -0.123 0.000 3.100 380 T HA 0.140 4.490 4.350 0.001 0.000 0.253 380 T C 1.386 175.892 174.700 -0.324 0.000 1.118 380 T CA 0.715 62.701 62.100 -0.190 0.000 1.058 380 T CB 0.149 68.899 68.868 -0.197 0.000 0.953 380 T HN 0.456 nan 8.240 nan 0.000 0.515 381 G N 1.144 109.897 108.800 -0.079 0.000 2.205 381 G HA2 -0.297 3.664 3.960 0.001 0.000 0.269 381 G HA3 -0.297 3.664 3.960 0.001 0.000 0.269 381 G C -0.165 174.853 174.900 0.197 0.000 0.977 381 G CA 0.557 45.673 45.100 0.028 0.000 0.652 381 G HN 0.658 nan 8.290 nan 0.000 0.539 382 Y N 2.218 122.634 120.300 0.193 0.000 2.600 382 Y HA 0.495 5.045 4.550 0.001 0.000 0.351 382 Y C 1.419 177.514 175.900 0.326 0.000 1.042 382 Y CA -1.049 57.164 58.100 0.188 0.000 1.333 382 Y CB -0.430 38.097 38.460 0.112 0.000 1.172 382 Y HN 0.285 nan 8.280 nan 0.000 0.517 383 T N 0.303 115.056 114.554 0.330 0.000 2.906 383 T HA -0.035 4.316 4.350 0.001 0.000 0.320 383 T C 1.394 176.208 174.700 0.190 0.000 1.088 383 T CA -0.629 61.628 62.100 0.261 0.000 1.120 383 T CB 0.683 69.633 68.868 0.136 0.000 1.000 383 T HN 0.535 nan 8.240 nan 0.000 0.550 384 L N 1.813 123.161 121.223 0.207 0.000 1.997 384 L HA -0.094 4.247 4.340 0.001 0.000 0.216 384 L C 2.667 179.460 176.870 -0.127 0.000 1.074 384 L CA 2.712 57.551 54.840 -0.000 0.000 0.763 384 L CB -1.767 40.306 42.059 0.023 0.000 0.890 384 L HN 1.055 nan 8.230 nan 0.000 0.434 385 E N -0.497 119.667 120.200 -0.060 0.000 2.118 385 E HA -0.208 4.142 4.350 0.001 0.000 0.195 385 E C 2.032 178.571 176.600 -0.102 0.000 0.992 385 E CA 1.801 58.153 56.400 -0.080 0.000 0.804 385 E CB -0.408 29.270 29.700 -0.036 0.000 0.741 385 E HN 0.662 nan 8.360 nan 0.000 0.458 386 S N 0.286 115.937 115.700 -0.082 0.000 2.442 386 S HA -0.101 4.370 4.470 0.001 0.000 0.236 386 S C 1.951 176.415 174.600 -0.227 0.000 1.007 386 S CA 1.120 59.251 58.200 -0.115 0.000 0.965 386 S CB -0.396 62.766 63.200 -0.063 0.000 0.773 386 S HN 0.326 nan 8.310 nan 0.000 0.504 387 L N 0.898 121.944 121.223 -0.296 0.000 2.270 387 L HA 0.081 4.421 4.340 0.001 0.000 0.210 387 L C 2.721 179.394 176.870 -0.329 0.000 1.104 387 L CA 0.839 55.438 54.840 -0.403 0.000 0.804 387 L CB -0.529 41.203 42.059 -0.546 0.000 0.937 387 L HN 0.324 nan 8.230 nan 0.000 0.450 388 K N 0.844 121.090 120.400 -0.256 0.000 2.077 388 K HA -0.224 4.096 4.320 0.001 0.000 0.213 388 K C -0.444 176.046 176.600 -0.183 0.000 1.051 388 K CA 2.026 58.181 56.287 -0.220 0.000 0.929 388 K CB -0.879 31.525 32.500 -0.160 0.000 0.715 388 K HN 0.166 nan 8.250 nan 0.000 0.451 389 P HA -0.225 nan 4.420 nan 0.000 0.214 389 P C 1.761 178.962 177.300 -0.165 0.000 1.169 389 P CA 1.467 64.524 63.100 -0.072 0.000 0.908 389 P CB -0.254 31.460 31.700 0.022 0.000 0.791 390 C N -1.076 117.965 119.300 -0.432 0.000 2.446 390 C HA -0.068 4.393 4.460 0.001 0.000 0.277 390 C C 2.549 177.294 174.990 -0.407 0.000 1.275 390 C CA 0.444 58.944 59.018 -0.863 0.000 1.727 390 C CB -2.056 25.019 27.740 -1.108 0.000 2.010 390 C HN 0.090 nan 8.230 nan 0.000 0.486 391 L N 1.389 122.416 121.223 -0.327 0.000 2.043 391 L HA -0.164 4.176 4.340 0.001 0.000 0.212 391 L C 2.427 179.240 176.870 -0.095 0.000 1.075 391 L CA 2.280 56.987 54.840 -0.220 0.000 0.752 391 L CB -1.001 40.887 42.059 -0.286 0.000 0.891 391 L HN 0.398 nan 8.230 nan 0.000 0.432 392 M N -1.259 118.290 119.600 -0.085 0.000 2.067 392 M HA -0.199 4.282 4.480 0.001 0.000 0.260 392 M C 1.887 178.242 176.300 0.092 0.000 1.069 392 M CA 1.817 57.120 55.300 0.005 0.000 1.117 392 M CB -1.035 31.558 32.600 -0.012 0.000 1.334 392 M HN 0.247 nan 8.290 nan 0.000 0.407 393 D N 0.915 121.364 120.400 0.081 0.000 2.116 393 D HA -0.167 4.474 4.640 0.001 0.000 0.193 393 D C 2.026 178.464 176.300 0.230 0.000 0.998 393 D CA 1.250 55.335 54.000 0.141 0.000 0.836 393 D CB -0.424 40.486 40.800 0.183 0.000 0.951 393 D HN 0.198 nan 8.370 nan 0.000 0.449 394 L N 0.884 122.238 121.223 0.218 0.000 2.079 394 L HA -0.174 4.166 4.340 0.001 0.000 0.210 394 L C 2.280 179.265 176.870 0.190 0.000 1.081 394 L CA 1.725 56.660 54.840 0.159 0.000 0.752 394 L CB -0.767 41.279 42.059 -0.021 0.000 0.896 394 L HN 0.191 nan 8.230 nan 0.000 0.433 395 H N -1.475 117.651 119.070 0.093 0.000 2.293 395 H HA -0.178 4.379 4.556 0.001 0.000 0.300 395 H C 2.046 177.462 175.328 0.147 0.000 1.082 395 H CA 1.715 57.847 56.048 0.140 0.000 1.308 395 H CB 0.378 30.186 29.762 0.078 0.000 1.375 395 H HN 0.316 nan 8.280 nan 0.000 0.495 396 Q N 0.193 120.051 119.800 0.096 0.000 2.077 396 Q HA -0.109 4.231 4.340 0.001 0.000 0.206 396 Q C 2.427 178.441 176.000 0.023 0.000 0.989 396 Q CA 2.055 57.862 55.803 0.007 0.000 0.853 396 Q CB -0.937 27.836 28.738 0.057 0.000 0.907 396 Q HN 0.526 nan 8.270 nan 0.000 0.418 397 T N 0.517 115.139 114.554 0.113 0.000 2.652 397 T HA -0.198 4.152 4.350 0.001 0.000 0.267 397 T C 1.503 176.299 174.700 0.161 0.000 1.039 397 T CA 1.506 63.696 62.100 0.151 0.000 1.153 397 T CB -0.662 68.349 68.868 0.238 0.000 0.863 397 T HN 0.263 nan 8.240 nan 0.000 0.428 398 Y N 2.130 122.420 120.300 -0.017 0.000 2.102 398 Y HA -0.169 4.382 4.550 0.001 0.000 0.280 398 Y C 2.131 178.026 175.900 -0.009 0.000 1.178 398 Y CA 0.863 58.956 58.100 -0.011 0.000 1.146 398 Y CB -1.024 37.448 38.460 0.020 0.000 0.968 398 Y HN 0.183 nan 8.280 nan 0.000 0.504 399 L N -0.293 120.878 121.223 -0.086 0.000 2.079 399 L HA -0.255 4.085 4.340 0.001 0.000 0.210 399 L C 2.162 178.992 176.870 -0.067 0.000 1.081 399 L CA 1.966 56.689 54.840 -0.195 0.000 0.752 399 L CB -0.422 41.488 42.059 -0.249 0.000 0.896 399 L HN 0.150 nan 8.230 nan 0.000 0.433 400 K N -0.624 119.780 120.400 0.008 0.000 2.367 400 K HA 0.176 4.497 4.320 0.001 0.000 0.194 400 K C 2.014 178.677 176.600 0.104 0.000 1.027 400 K CA 0.510 56.822 56.287 0.041 0.000 1.075 400 K CB 0.189 32.712 32.500 0.038 0.000 0.845 400 K HN 0.151 nan 8.250 nan 0.000 0.529 401 A N 2.681 125.585 122.820 0.140 0.000 2.024 401 A HA -0.080 4.241 4.320 0.001 0.000 0.220 401 A C -0.643 177.039 177.584 0.162 0.000 1.164 401 A CA 1.129 53.275 52.037 0.181 0.000 0.643 401 A CB -1.072 18.064 19.000 0.227 0.000 0.806 401 A HN 0.154 nan 8.150 nan 0.000 0.451 402 P HA -0.035 nan 4.420 nan 0.000 0.225 402 P C 0.968 178.324 177.300 0.093 0.000 1.156 402 P CA 0.991 64.151 63.100 0.100 0.000 0.787 402 P CB 0.147 31.885 31.700 0.063 0.000 0.802 403 Q N -2.237 117.623 119.800 0.099 0.000 2.282 403 Q HA 0.085 4.425 4.340 0.001 0.000 0.206 403 Q C 0.356 176.436 176.000 0.135 0.000 0.878 403 Q CA -0.057 55.799 55.803 0.088 0.000 0.944 403 Q CB -0.829 27.940 28.738 0.053 0.000 1.100 403 Q HN 0.467 nan 8.270 nan 0.000 0.509 404 H N -1.114 117.982 119.070 0.044 0.000 2.815 404 H HA 0.244 4.800 4.556 0.001 0.000 0.350 404 H C 1.124 176.478 175.328 0.043 0.000 1.080 404 H CA 0.213 56.287 56.048 0.042 0.000 1.433 404 H CB 1.196 30.988 29.762 0.051 0.000 1.432 404 H HN 0.199 nan 8.280 nan 0.000 0.592 405 A N 3.586 126.649 122.820 0.406 0.000 2.204 405 A HA -0.188 4.133 4.320 0.001 0.000 0.220 405 A C 0.497 178.288 177.584 0.344 0.000 1.165 405 A CA 1.418 53.635 52.037 0.301 0.000 0.671 405 A CB -0.178 18.882 19.000 0.100 0.000 0.792 405 A HN 0.765 nan 8.150 nan 0.000 0.473 406 Q N -2.186 117.855 119.800 0.402 0.000 2.268 406 Q HA 0.475 4.816 4.340 0.001 0.000 0.266 406 Q C -0.158 175.752 176.000 -0.152 0.000 1.006 406 Q CA -0.340 55.480 55.803 0.027 0.000 0.824 406 Q CB 1.837 30.532 28.738 -0.072 0.000 1.306 406 Q HN 0.271 nan 8.270 nan 0.000 0.424 407 Q N 0.129 119.911 119.800 -0.030 0.000 2.143 407 Q HA 0.163 4.504 4.340 0.001 0.000 0.242 407 Q C 0.600 176.626 176.000 0.044 0.000 0.790 407 Q CA 0.284 56.093 55.803 0.011 0.000 0.954 407 Q CB 1.073 29.841 28.738 0.049 0.000 1.155 407 Q HN 0.647 nan 8.270 nan 0.000 0.474 408 S N 1.098 116.824 115.700 0.043 0.000 2.440 408 S HA -0.075 4.396 4.470 0.001 0.000 0.238 408 S C 1.895 176.547 174.600 0.088 0.000 1.010 408 S CA 0.920 59.158 58.200 0.064 0.000 0.972 408 S CB -0.037 63.202 63.200 0.065 0.000 0.774 408 S HN 0.291 nan 8.310 nan 0.000 0.501 409 I N 1.248 121.883 120.570 0.108 0.000 2.206 409 I HA -0.109 4.062 4.170 0.001 0.000 0.239 409 I C 2.678 178.996 176.117 0.335 0.000 1.078 409 I CA 0.815 62.245 61.300 0.217 0.000 1.367 409 I CB -0.290 37.805 38.000 0.158 0.000 1.078 409 I HN 0.167 nan 8.210 nan 0.000 0.413 410 R N 0.746 121.445 120.500 0.332 0.000 2.134 410 R HA -0.230 4.111 4.340 0.001 0.000 0.248 410 R C 2.173 178.530 176.300 0.096 0.000 1.143 410 R CA 1.581 57.813 56.100 0.221 0.000 0.957 410 R CB -0.552 29.859 30.300 0.185 0.000 0.867 410 R HN 0.401 nan 8.270 nan 0.000 0.441 411 E N 0.959 121.213 120.200 0.091 0.000 2.026 411 E HA -0.253 4.098 4.350 0.001 0.000 0.206 411 E C 1.842 178.463 176.600 0.034 0.000 1.028 411 E CA 1.282 57.714 56.400 0.053 0.000 0.845 411 E CB -0.402 29.329 29.700 0.051 0.000 0.772 411 E HN 0.286 nan 8.360 nan 0.000 0.462 412 K N -0.191 120.235 120.400 0.044 0.000 2.097 412 K HA -0.222 4.099 4.320 0.001 0.000 0.214 412 K C 1.619 178.104 176.600 -0.191 0.000 1.052 412 K CA 1.700 57.957 56.287 -0.050 0.000 0.932 412 K CB -0.291 32.195 32.500 -0.024 0.000 0.716 412 K HN 0.125 nan 8.250 nan 0.000 0.455 413 Y N 0.490 120.680 120.300 -0.182 0.000 2.537 413 Y HA 0.129 4.680 4.550 0.001 0.000 0.303 413 Y C 1.366 177.156 175.900 -0.183 0.000 1.176 413 Y CA 0.063 57.987 58.100 -0.293 0.000 1.273 413 Y CB 0.524 38.686 38.460 -0.497 0.000 1.110 413 Y HN 0.044 nan 8.280 nan 0.000 0.518 414 K N -0.380 120.005 120.400 -0.025 0.000 2.128 414 K HA -0.038 4.282 4.320 0.001 0.000 0.202 414 K C 0.761 177.368 176.600 0.012 0.000 1.050 414 K CA 0.028 56.312 56.287 -0.006 0.000 0.966 414 K CB -0.066 32.433 32.500 -0.003 0.000 0.759 414 K HN 0.146 nan 8.250 nan 0.000 0.454 415 N N 1.911 120.620 118.700 0.016 0.000 2.098 415 N HA -0.128 4.613 4.740 0.001 0.000 0.268 415 N C 0.805 176.313 175.510 -0.004 0.000 1.238 415 N CA 0.577 53.638 53.050 0.018 0.000 0.822 415 N CB 0.802 39.321 38.487 0.053 0.000 1.063 415 N HN 0.159 nan 8.380 nan 0.000 0.471 416 S N 2.911 118.579 115.700 -0.053 0.000 2.500 416 S HA -0.144 4.327 4.470 0.001 0.000 0.239 416 S C 1.635 176.089 174.600 -0.244 0.000 0.989 416 S CA 0.937 59.072 58.200 -0.108 0.000 0.951 416 S CB -0.056 63.092 63.200 -0.087 0.000 0.759 416 S HN 0.736 nan 8.310 nan 0.000 0.523 417 K N 0.250 120.509 120.400 -0.236 0.000 2.211 417 K HA -0.135 4.185 4.320 0.001 0.000 0.204 417 K C 0.273 176.453 176.600 -0.700 0.000 1.047 417 K CA 1.296 57.314 56.287 -0.449 0.000 0.935 417 K CB -0.161 32.061 32.500 -0.463 0.000 0.728 417 K HN 0.609 nan 8.250 nan 0.000 0.452 418 Y N -0.569 119.554 120.300 -0.296 0.000 2.682 418 Y HA 0.193 4.744 4.550 0.001 0.000 0.251 418 Y C -0.362 175.527 175.900 -0.019 0.000 1.172 418 Y CA -0.456 57.543 58.100 -0.169 0.000 1.186 418 Y CB 0.409 38.746 38.460 -0.205 0.000 1.216 418 Y HN 0.150 nan 8.280 nan 0.000 0.540 419 H N -1.477 117.634 119.070 0.068 0.000 2.992 419 H HA -0.196 4.361 4.556 0.001 0.000 0.266 419 H C 1.756 177.114 175.328 0.050 0.000 1.200 419 H CA 0.835 56.910 56.048 0.045 0.000 1.135 419 H CB -1.575 28.213 29.762 0.043 0.000 1.282 419 H HN 0.628 nan 8.280 nan 0.000 0.351 420 G N -0.463 108.406 108.800 0.115 0.000 2.175 420 G HA2 -0.428 3.532 3.960 0.001 0.000 0.265 420 G HA3 -0.428 3.532 3.960 0.001 0.000 0.265 420 G C 1.371 176.306 174.900 0.058 0.000 0.979 420 G CA 1.643 46.784 45.100 0.068 0.000 0.663 420 G HN 0.931 nan 8.290 nan 0.000 0.533 421 V N -0.738 119.238 119.914 0.104 0.000 2.370 421 V HA -0.198 3.923 4.120 0.001 0.000 0.252 421 V C 2.826 178.883 176.094 -0.061 0.000 1.068 421 V CA 3.022 65.363 62.300 0.069 0.000 1.061 421 V CB -1.248 30.657 31.823 0.136 0.000 0.656 421 V HN 1.497 nan 8.190 nan 0.000 0.455 422 S N -0.250 115.287 115.700 -0.271 0.000 2.595 422 S HA 0.071 4.542 4.470 0.001 0.000 0.235 422 S C 1.623 176.159 174.600 -0.106 0.000 0.974 422 S CA 1.138 59.050 58.200 -0.480 0.000 0.942 422 S CB -0.570 62.153 63.200 -0.794 0.000 0.766 422 S HN 0.645 nan 8.310 nan 0.000 0.536 423 L N -0.072 121.132 121.223 -0.032 0.000 2.056 423 L HA 0.207 4.548 4.340 0.001 0.000 0.202 423 L C 0.835 177.729 176.870 0.040 0.000 1.086 423 L CA -0.160 54.689 54.840 0.014 0.000 0.758 423 L CB -0.790 41.279 42.059 0.016 0.000 0.912 423 L HN 0.271 nan 8.230 nan 0.000 0.446 424 L N 1.004 122.260 121.223 0.055 0.000 4.470 424 L HA -0.277 4.063 4.340 0.001 0.000 0.561 424 L C 0.131 177.041 176.870 0.067 0.000 1.168 424 L CA 1.030 55.916 54.840 0.076 0.000 0.520 424 L CB -0.725 41.412 42.059 0.129 0.000 0.535 424 L HN 0.297 nan 8.230 nan 0.000 1.102 425 N N 3.608 122.328 118.700 0.033 0.000 2.437 425 N HA 0.411 5.151 4.740 0.001 0.000 0.259 425 N C -2.407 173.063 175.510 -0.067 0.000 0.983 425 N CA -1.194 51.838 53.050 -0.031 0.000 0.937 425 N CB 0.878 39.351 38.487 -0.023 0.000 1.122 425 N HN 0.379 nan 8.380 nan 0.000 0.499 426 P HA 0.098 nan 4.420 nan 0.000 0.265 426 P C -2.516 174.739 177.300 -0.074 0.000 1.187 426 P CA -0.707 62.142 63.100 -0.419 0.000 0.766 426 P CB -0.102 31.090 31.700 -0.847 0.000 0.820 427 P HA 0.077 nan 4.420 nan 0.000 0.271 427 P C 0.433 177.894 177.300 0.267 0.000 1.218 427 P CA -0.032 63.192 63.100 0.207 0.000 0.780 427 P CB 0.489 32.417 31.700 0.381 0.000 0.901 428 E N -0.216 120.100 120.200 0.193 0.000 2.442 428 E HA 0.060 4.411 4.350 0.001 0.000 0.195 428 E C 0.542 177.313 176.600 0.285 0.000 1.030 428 E CA 0.075 56.595 56.400 0.200 0.000 0.869 428 E CB 0.037 29.794 29.700 0.095 0.000 0.857 428 E HN 0.492 nan 8.360 nan 0.000 0.505 429 T N -1.967 112.721 114.554 0.222 0.000 2.821 429 T HA 0.408 4.758 4.350 0.001 0.000 0.306 429 T C -0.335 174.402 174.700 0.061 0.000 1.313 429 T CA -0.885 61.263 62.100 0.080 0.000 1.012 429 T CB 1.466 70.374 68.868 0.066 0.000 1.298 429 T HN 0.065 nan 8.240 nan 0.000 0.502 430 L N 0.934 122.069 121.223 -0.147 0.000 2.840 430 L HA 0.466 4.807 4.340 0.001 0.000 0.249 430 L C 0.503 177.169 176.870 -0.341 0.000 1.119 430 L CA -0.138 54.438 54.840 -0.441 0.000 0.930 430 L CB -0.064 41.685 42.059 -0.516 0.000 1.295 430 L HN 0.941 nan 8.230 nan 0.000 0.534 431 N N 0.862 119.499 118.700 -0.106 0.000 2.771 431 N HA -0.135 4.605 4.740 0.001 0.000 0.249 431 N C -0.655 174.814 175.510 -0.068 0.000 1.069 431 N CA -0.058 52.975 53.050 -0.028 0.000 0.688 431 N CB -0.466 38.066 38.487 0.075 0.000 0.928 431 N HN 0.027 nan 8.380 nan 0.000 0.551 432 L N 0.000 121.166 121.223 -0.095 0.000 2.949 432 L HA 0.000 4.341 4.340 0.001 0.000 0.249 432 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 432 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502