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 1ol2_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 0.000 175.925 176.094 -0.281 0.000 1.182 175 V CA 0.000 62.112 62.300 -0.313 0.000 1.235 175 V CB 0.000 31.660 31.823 -0.272 0.000 1.184 176 P HA 0.385 nan 4.420 nan 0.000 0.273 176 P C 0.183 177.216 177.300 -0.445 0.000 1.250 176 P CA 0.312 63.121 63.100 -0.484 0.000 0.793 176 P CB 0.687 31.825 31.700 -0.936 0.000 1.011 177 D N -1.224 118.936 120.400 -0.401 0.000 2.363 177 D HA -0.156 4.484 4.640 -0.000 0.000 0.220 177 D C 1.339 177.592 176.300 -0.078 0.000 0.994 177 D CA 0.775 54.671 54.000 -0.173 0.000 0.890 177 D CB -0.898 39.859 40.800 -0.073 0.000 0.906 177 D HN 0.668 nan 8.370 nan 0.000 0.530 178 Y N -2.782 117.565 120.300 0.077 0.000 2.449 178 Y HA 0.366 4.916 4.550 -0.000 0.000 0.254 178 Y C 1.948 177.911 175.900 0.105 0.000 1.140 178 Y CA -0.608 57.534 58.100 0.071 0.000 1.272 178 Y CB -0.517 37.968 38.460 0.042 0.000 1.114 178 Y HN -0.078 nan 8.280 nan 0.000 0.525 179 H N 1.618 120.694 119.070 0.010 0.000 2.265 179 H HA -0.166 4.390 4.556 -0.000 0.000 0.295 179 H C 2.210 177.621 175.328 0.139 0.000 1.084 179 H CA 2.537 58.648 56.048 0.105 0.000 1.261 179 H CB -0.041 29.710 29.762 -0.019 0.000 1.360 179 H HN 0.440 nan 8.280 nan 0.000 0.487 180 E N -0.172 120.151 120.200 0.204 0.000 2.130 180 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 180 E C 1.526 178.222 176.600 0.160 0.000 0.998 180 E CA 1.517 58.010 56.400 0.155 0.000 0.806 180 E CB -0.010 29.758 29.700 0.112 0.000 0.738 180 E HN 0.550 nan 8.360 nan 0.000 0.459 181 D N 0.131 120.623 120.400 0.154 0.000 2.117 181 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 181 D C 2.047 178.440 176.300 0.155 0.000 0.982 181 D CA 0.682 54.770 54.000 0.147 0.000 0.828 181 D CB -0.164 40.721 40.800 0.142 0.000 0.967 181 D HN 0.276 nan 8.370 nan 0.000 0.464 182 I N 0.436 121.093 120.570 0.145 0.000 2.202 182 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 182 I C 2.521 178.675 176.117 0.062 0.000 1.091 182 I CA 0.980 62.340 61.300 0.099 0.000 1.368 182 I CB -0.308 37.712 38.000 0.034 0.000 1.058 182 I HN 0.160 nan 8.210 nan 0.000 0.410 183 H N 0.953 119.997 119.070 -0.044 0.000 2.353 183 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 183 H C 2.144 177.533 175.328 0.100 0.000 1.103 183 H CA 2.240 58.294 56.048 0.010 0.000 1.293 183 H CB 0.021 29.807 29.762 0.040 0.000 1.372 183 H HN 0.251 nan 8.280 nan 0.000 0.501 184 T N 0.400 115.060 114.554 0.178 0.000 2.684 184 T HA -0.213 4.136 4.350 -0.000 0.000 0.267 184 T C 1.741 176.495 174.700 0.089 0.000 1.036 184 T CA 1.649 63.827 62.100 0.130 0.000 1.148 184 T CB -0.687 68.276 68.868 0.158 0.000 0.863 184 T HN 0.419 nan 8.240 nan 0.000 0.436 185 Y N 1.515 121.814 120.300 -0.002 0.000 2.200 185 Y HA 0.062 4.612 4.550 -0.000 0.000 0.290 185 Y C 2.004 177.889 175.900 -0.026 0.000 1.137 185 Y CA 0.727 58.822 58.100 -0.008 0.000 1.163 185 Y CB -0.557 37.897 38.460 -0.011 0.000 0.988 185 Y HN 0.130 nan 8.280 nan 0.000 0.518 186 L N -0.385 120.737 121.223 -0.168 0.000 2.083 186 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 186 L C 2.536 179.386 176.870 -0.033 0.000 1.083 186 L CA 1.158 55.852 54.840 -0.242 0.000 0.752 186 L CB -0.448 41.342 42.059 -0.447 0.000 0.899 186 L HN 0.118 nan 8.230 nan 0.000 0.433 187 R N -0.035 120.465 120.500 -0.000 0.000 2.115 187 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 187 R C 1.979 178.274 176.300 -0.009 0.000 1.100 187 R CA 0.770 56.891 56.100 0.035 0.000 0.980 187 R CB -0.246 30.020 30.300 -0.057 0.000 0.875 187 R HN 0.480 nan 8.270 nan 0.000 0.445 188 E N -0.127 120.040 120.200 -0.054 0.000 2.077 188 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 188 E C 1.638 178.165 176.600 -0.122 0.000 0.989 188 E CA 0.978 57.337 56.400 -0.068 0.000 0.800 188 E CB 0.113 29.772 29.700 -0.067 0.000 0.746 188 E HN 0.056 nan 8.360 nan 0.000 0.452 189 M N 0.409 119.861 119.600 -0.245 0.000 2.506 189 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 189 M C 1.745 177.983 176.300 -0.102 0.000 1.104 189 M CA 1.059 56.205 55.300 -0.257 0.000 1.112 189 M CB -0.434 31.881 32.600 -0.475 0.000 1.401 189 M HN 0.151 nan 8.290 nan 0.000 0.473 190 E N -0.748 119.433 120.200 -0.031 0.000 2.371 190 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 190 E C 1.576 178.187 176.600 0.019 0.000 1.012 190 E CA 0.618 57.039 56.400 0.035 0.000 0.860 190 E CB -0.252 29.523 29.700 0.124 0.000 0.811 190 E HN 0.217 nan 8.360 nan 0.000 0.502 191 V N 1.388 121.304 119.914 0.002 0.000 2.951 191 V HA -0.101 4.019 4.120 -0.000 0.000 0.255 191 V C 1.868 177.962 176.094 -0.000 0.000 1.088 191 V CA 1.522 63.826 62.300 0.006 0.000 1.109 191 V CB -0.217 31.610 31.823 0.007 0.000 0.724 191 V HN 0.229 nan 8.190 nan 0.000 0.471 192 K N -0.987 119.406 120.400 -0.012 0.000 2.262 192 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 192 K C 1.535 178.132 176.600 -0.004 0.000 1.049 192 K CA 0.837 57.118 56.287 -0.010 0.000 0.979 192 K CB -0.075 32.414 32.500 -0.018 0.000 0.773 192 K HN 0.349 nan 8.250 nan 0.000 0.474 193 C N 2.141 121.441 119.300 -0.001 0.000 2.559 193 C HA 0.188 4.648 4.460 -0.000 0.000 0.300 193 C C 0.559 175.564 174.990 0.026 0.000 1.288 193 C CA -0.686 58.340 59.018 0.014 0.000 1.699 193 C CB -1.429 26.322 27.740 0.018 0.000 1.819 193 C HN 0.239 nan 8.230 nan 0.000 0.600 194 K N 2.080 122.493 120.400 0.021 0.000 2.297 194 K HA 0.249 4.569 4.320 -0.000 0.000 0.286 194 K C -2.270 174.347 176.600 0.028 0.000 1.053 194 K CA -1.029 55.276 56.287 0.029 0.000 0.940 194 K CB 0.592 33.105 32.500 0.023 0.000 1.019 194 K HN 0.104 nan 8.250 nan 0.000 0.475 195 P HA 0.017 nan 4.420 nan 0.000 0.271 195 P C -1.032 176.306 177.300 0.064 0.000 1.233 195 P CA -0.304 62.827 63.100 0.052 0.000 0.789 195 P CB 0.482 32.253 31.700 0.118 0.000 0.951 196 K N 0.674 121.114 120.400 0.067 0.000 2.368 196 K HA 0.061 4.381 4.320 -0.000 0.000 0.282 196 K C 1.047 177.717 176.600 0.116 0.000 1.035 196 K CA 0.111 56.440 56.287 0.070 0.000 0.973 196 K CB -0.085 32.446 32.500 0.053 0.000 0.957 196 K HN 0.119 nan 8.250 nan 0.000 0.474 197 V N 2.335 122.276 119.914 0.046 0.000 2.287 197 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 197 V C 1.951 178.046 176.094 0.003 0.000 1.053 197 V CA 2.162 64.466 62.300 0.006 0.000 1.027 197 V CB -1.400 30.398 31.823 -0.042 0.000 0.646 197 V HN 0.884 nan 8.190 nan 0.000 0.447 198 G N -1.033 107.780 108.800 0.022 0.000 2.637 198 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 198 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 198 G C 1.082 176.011 174.900 0.048 0.000 1.289 198 G CA 2.217 47.325 45.100 0.012 0.000 0.816 198 G HN 0.678 nan 8.290 nan 0.000 0.580 199 Y N -0.246 120.038 120.300 -0.026 0.000 2.709 199 Y HA -0.402 4.148 4.550 -0.000 0.000 0.481 199 Y C 1.981 177.872 175.900 -0.015 0.000 1.059 199 Y CA 2.507 60.595 58.100 -0.020 0.000 3.016 199 Y CB -1.825 36.627 38.460 -0.013 0.000 1.024 199 Y HN 0.318 nan 8.280 nan 0.000 0.589 200 M N 2.300 121.842 119.600 -0.096 0.000 2.319 200 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 200 M C 1.941 178.227 176.300 -0.025 0.000 1.068 200 M CA 2.555 57.793 55.300 -0.103 0.000 1.118 200 M CB -0.614 31.769 32.600 -0.362 0.000 1.395 200 M HN 0.601 nan 8.290 nan 0.000 0.435 201 K N -1.359 119.021 120.400 -0.034 0.000 2.288 201 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 201 K C 1.546 178.149 176.600 0.004 0.000 1.048 201 K CA 0.955 57.230 56.287 -0.021 0.000 0.956 201 K CB -0.234 32.246 32.500 -0.033 0.000 0.746 201 K HN 0.193 nan 8.250 nan 0.000 0.461 202 K N 0.659 121.075 120.400 0.027 0.000 2.404 202 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 202 K C -0.017 176.606 176.600 0.038 0.000 1.023 202 K CA 0.068 56.372 56.287 0.028 0.000 1.094 202 K CB 0.461 32.979 32.500 0.030 0.000 0.841 202 K HN 0.164 nan 8.250 nan 0.000 0.523 203 Q N 1.015 120.852 119.800 0.062 0.000 2.314 203 Q HA 0.103 4.443 4.340 -0.000 0.000 0.257 203 Q C -1.972 174.048 176.000 0.034 0.000 0.975 203 Q CA -1.623 54.216 55.803 0.060 0.000 0.933 203 Q CB 1.340 30.143 28.738 0.108 0.000 1.195 203 Q HN 0.007 nan 8.270 nan 0.000 0.426 204 P HA -0.111 nan 4.420 nan 0.000 0.216 204 P C 0.506 177.816 177.300 0.016 0.000 1.153 204 P CA 1.172 64.279 63.100 0.013 0.000 0.848 204 P CB 0.493 32.198 31.700 0.008 0.000 0.787 205 D N -1.534 118.880 120.400 0.023 0.000 2.417 205 D HA 0.118 4.758 4.640 -0.000 0.000 0.207 205 D C 0.734 177.051 176.300 0.028 0.000 1.075 205 D CA -0.107 53.906 54.000 0.022 0.000 0.851 205 D CB 0.233 41.045 40.800 0.021 0.000 0.976 205 D HN 0.147 nan 8.370 nan 0.000 0.505 206 I N -1.811 118.784 120.570 0.040 0.000 2.910 206 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 206 I C -0.217 175.922 176.117 0.036 0.000 1.043 206 I CA -0.764 60.564 61.300 0.046 0.000 1.053 206 I CB 2.122 40.166 38.000 0.074 0.000 1.242 206 I HN -0.173 nan 8.210 nan 0.000 0.452 207 T N -0.851 113.719 114.554 0.027 0.000 2.864 207 T HA 0.380 4.730 4.350 -0.000 0.000 0.289 207 T C 0.277 174.971 174.700 -0.010 0.000 1.082 207 T CA -0.731 61.369 62.100 -0.000 0.000 1.009 207 T CB 1.409 70.274 68.868 -0.005 0.000 1.234 207 T HN 0.727 nan 8.240 nan 0.000 0.526 208 N N 0.139 118.812 118.700 -0.045 0.000 2.289 208 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 208 N C 1.848 177.360 175.510 0.004 0.000 1.016 208 N CA 1.156 54.178 53.050 -0.046 0.000 0.872 208 N CB -0.093 38.354 38.487 -0.066 0.000 0.973 208 N HN 0.518 nan 8.380 nan 0.000 0.433 209 S N 0.816 116.520 115.700 0.007 0.000 2.368 209 S HA -0.049 4.420 4.470 -0.000 0.000 0.224 209 S C 1.881 176.503 174.600 0.037 0.000 1.029 209 S CA 0.933 59.146 58.200 0.023 0.000 0.988 209 S CB -0.127 63.077 63.200 0.007 0.000 0.838 209 S HN 0.311 nan 8.310 nan 0.000 0.462 210 M N 0.960 120.580 119.600 0.033 0.000 2.213 210 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 210 M C 2.407 178.746 176.300 0.065 0.000 1.062 210 M CA 1.089 56.414 55.300 0.043 0.000 1.105 210 M CB -0.360 32.263 32.600 0.039 0.000 1.385 210 M HN 0.201 nan 8.290 nan 0.000 0.417 211 R N 0.730 121.271 120.500 0.069 0.000 2.115 211 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 211 R C 2.101 178.458 176.300 0.096 0.000 1.111 211 R CA 1.367 57.522 56.100 0.091 0.000 0.976 211 R CB -0.109 30.243 30.300 0.087 0.000 0.870 211 R HN 0.352 nan 8.270 nan 0.000 0.445 212 A N 0.999 123.873 122.820 0.091 0.000 1.929 212 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 212 A C 2.075 179.732 177.584 0.122 0.000 1.176 212 A CA 0.948 53.051 52.037 0.111 0.000 0.628 212 A CB -0.331 18.758 19.000 0.148 0.000 0.816 212 A HN 0.313 nan 8.150 nan 0.000 0.444 213 I N -0.763 119.874 120.570 0.112 0.000 2.286 213 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 213 I C 2.421 178.639 176.117 0.168 0.000 1.115 213 I CA 1.130 62.503 61.300 0.120 0.000 1.392 213 I CB -0.251 37.794 38.000 0.075 0.000 1.065 213 I HN 0.407 nan 8.210 nan 0.000 0.418 214 L N 0.379 121.697 121.223 0.159 0.000 2.023 214 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 214 L C 2.373 179.412 176.870 0.282 0.000 1.073 214 L CA 1.741 56.717 54.840 0.227 0.000 0.745 214 L CB -0.430 41.734 42.059 0.174 0.000 0.900 214 L HN -0.063 nan 8.230 nan 0.000 0.435 215 V N 0.056 120.073 119.914 0.171 0.000 2.407 215 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 215 V C 2.252 178.408 176.094 0.104 0.000 1.055 215 V CA 1.986 64.351 62.300 0.108 0.000 1.049 215 V CB -0.793 31.056 31.823 0.043 0.000 0.662 215 V HN 0.628 nan 8.190 nan 0.000 0.455 216 D N -1.381 119.101 120.400 0.136 0.000 2.178 216 D HA -0.251 4.389 4.640 -0.000 0.000 0.202 216 D C 1.891 178.294 176.300 0.172 0.000 0.974 216 D CA 1.010 55.084 54.000 0.123 0.000 0.841 216 D CB -0.192 40.686 40.800 0.129 0.000 0.953 216 D HN 0.571 nan 8.370 nan 0.000 0.478 217 W N 0.603 121.935 121.300 0.053 0.000 2.425 217 W HA 0.037 4.697 4.660 -0.000 0.000 0.277 217 W C 1.251 177.814 176.519 0.073 0.000 1.231 217 W CA 0.814 58.197 57.345 0.064 0.000 1.248 217 W CB -0.105 29.394 29.460 0.065 0.000 1.117 217 W HN 0.022 nan 8.180 nan 0.000 0.568 218 L N -0.377 120.788 121.223 -0.098 0.000 2.179 218 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 218 L C 2.284 179.041 176.870 -0.188 0.000 1.096 218 L CA 0.609 55.285 54.840 -0.272 0.000 0.779 218 L CB -0.989 41.031 42.059 -0.065 0.000 0.922 218 L HN -0.183 nan 8.230 nan 0.000 0.443 219 V N 0.087 119.949 119.914 -0.086 0.000 2.231 219 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 219 V C 2.387 178.446 176.094 -0.059 0.000 1.054 219 V CA 2.004 64.277 62.300 -0.045 0.000 1.015 219 V CB -0.598 31.226 31.823 0.002 0.000 0.638 219 V HN 0.470 nan 8.190 nan 0.000 0.444 220 E N -0.204 119.950 120.200 -0.076 0.000 2.108 220 E HA -0.248 4.101 4.350 -0.000 0.000 0.203 220 E C 2.220 178.753 176.600 -0.112 0.000 1.022 220 E CA 1.889 58.244 56.400 -0.075 0.000 0.823 220 E CB -0.354 29.313 29.700 -0.055 0.000 0.744 220 E HN 0.471 nan 8.360 nan 0.000 0.456 221 V N 0.674 120.423 119.914 -0.274 0.000 2.548 221 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 221 V C 2.277 178.365 176.094 -0.010 0.000 1.055 221 V CA 1.654 63.838 62.300 -0.193 0.000 1.065 221 V CB -0.715 30.815 31.823 -0.488 0.000 0.681 221 V HN 0.400 nan 8.190 nan 0.000 0.462 222 G N -0.112 108.663 108.800 -0.043 0.000 2.553 222 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 222 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 222 G C 1.472 176.408 174.900 0.060 0.000 1.195 222 G CA 0.956 46.073 45.100 0.030 0.000 0.779 222 G HN 0.487 nan 8.290 nan 0.000 0.577 223 E N 0.265 120.486 120.200 0.035 0.000 2.106 223 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 223 E C 2.370 178.978 176.600 0.015 0.000 0.984 223 E CA 1.220 57.639 56.400 0.032 0.000 0.806 223 E CB -0.168 29.545 29.700 0.022 0.000 0.750 223 E HN 0.651 nan 8.360 nan 0.000 0.458 224 E N -0.203 120.005 120.200 0.015 0.000 2.204 224 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 224 E C 0.699 177.166 176.600 -0.222 0.000 0.989 224 E CA 0.983 57.331 56.400 -0.087 0.000 0.824 224 E CB -0.015 29.641 29.700 -0.074 0.000 0.756 224 E HN 0.242 nan 8.360 nan 0.000 0.477 225 Y N -0.090 120.178 120.300 -0.053 0.000 2.612 225 Y HA 0.397 4.947 4.550 -0.000 0.000 0.250 225 Y C -0.231 175.658 175.900 -0.018 0.000 1.175 225 Y CA -0.370 57.698 58.100 -0.053 0.000 1.205 225 Y CB 0.556 38.954 38.460 -0.102 0.000 1.201 225 Y HN -0.173 nan 8.280 nan 0.000 0.532 226 K N 1.012 121.472 120.400 0.101 0.000 3.162 226 K HA -0.177 4.143 4.320 -0.000 0.000 0.268 226 K C -0.806 175.851 176.600 0.094 0.000 1.062 226 K CA 0.168 56.498 56.287 0.071 0.000 0.769 226 K CB -1.579 30.944 32.500 0.039 0.000 1.274 226 K HN 0.342 nan 8.250 nan 0.000 0.478 227 L N 1.065 122.353 121.223 0.109 0.000 2.399 227 L HA 0.203 4.543 4.340 -0.000 0.000 0.266 227 L C 1.256 178.190 176.870 0.107 0.000 1.114 227 L CA -0.817 54.088 54.840 0.109 0.000 0.804 227 L CB 0.674 42.799 42.059 0.110 0.000 1.146 227 L HN 0.124 nan 8.230 nan 0.000 0.451 228 Q N 1.248 121.112 119.800 0.107 0.000 2.454 228 Q HA 0.029 4.369 4.340 -0.000 0.000 0.247 228 Q C 0.675 176.760 176.000 0.142 0.000 1.028 228 Q CA 0.043 55.914 55.803 0.115 0.000 0.910 228 Q CB 0.451 29.247 28.738 0.097 0.000 1.276 228 Q HN 0.444 nan 8.270 nan 0.000 0.489 229 N N 1.261 120.067 118.700 0.177 0.000 2.381 229 N HA -0.163 4.577 4.740 -0.000 0.000 0.182 229 N C 1.294 176.953 175.510 0.248 0.000 1.025 229 N CA 0.629 53.819 53.050 0.233 0.000 0.888 229 N CB 0.210 38.869 38.487 0.287 0.000 0.965 229 N HN 0.514 nan 8.380 nan 0.000 0.438 230 E N 0.706 120.994 120.200 0.147 0.000 2.106 230 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 230 E C 1.497 178.173 176.600 0.127 0.000 0.984 230 E CA 1.297 57.762 56.400 0.108 0.000 0.806 230 E CB -0.283 29.461 29.700 0.073 0.000 0.750 230 E HN 0.161 nan 8.360 nan 0.000 0.458 231 T N 1.210 115.835 114.554 0.119 0.000 2.777 231 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 231 T C 1.777 176.502 174.700 0.043 0.000 1.040 231 T CA 0.941 63.095 62.100 0.090 0.000 1.141 231 T CB -0.294 68.636 68.868 0.105 0.000 0.868 231 T HN 0.149 nan 8.240 nan 0.000 0.444 232 L N 0.202 121.464 121.223 0.065 0.000 2.012 232 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 232 L C 2.472 179.304 176.870 -0.064 0.000 1.073 232 L CA 1.950 56.786 54.840 -0.007 0.000 0.748 232 L CB -0.367 41.688 42.059 -0.006 0.000 0.891 232 L HN 0.372 nan 8.230 nan 0.000 0.431 233 H N -0.938 118.096 119.070 -0.059 0.000 2.423 233 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 233 H C 2.118 177.339 175.328 -0.178 0.000 1.075 233 H CA 1.329 57.327 56.048 -0.084 0.000 1.342 233 H CB 0.064 29.797 29.762 -0.049 0.000 1.395 233 H HN 0.265 nan 8.280 nan 0.000 0.530 234 L N -0.774 120.361 121.223 -0.147 0.000 2.162 234 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 234 L C 2.574 178.900 176.870 -0.906 0.000 1.086 234 L CA 0.711 55.252 54.840 -0.499 0.000 0.778 234 L CB -0.295 41.537 42.059 -0.379 0.000 0.928 234 L HN 0.282 nan 8.230 nan 0.000 0.446 235 A N -0.569 121.968 122.820 -0.471 0.000 1.972 235 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 235 A C 2.296 179.752 177.584 -0.214 0.000 1.169 235 A CA 1.559 53.410 52.037 -0.309 0.000 0.635 235 A CB -0.598 18.345 19.000 -0.095 0.000 0.810 235 A HN 0.204 nan 8.150 nan 0.000 0.446 236 V N 0.604 120.404 119.914 -0.191 0.000 2.488 236 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 236 V C 2.390 178.447 176.094 -0.062 0.000 1.046 236 V CA 1.719 63.969 62.300 -0.085 0.000 1.053 236 V CB -0.743 31.023 31.823 -0.096 0.000 0.679 236 V HN 0.730 nan 8.190 nan 0.000 0.458 237 N N -0.283 118.328 118.700 -0.149 0.000 2.149 237 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 237 N C 1.895 177.431 175.510 0.043 0.000 1.019 237 N CA 1.692 54.692 53.050 -0.082 0.000 0.857 237 N CB -0.081 38.318 38.487 -0.146 0.000 0.997 237 N HN 0.483 nan 8.380 nan 0.000 0.426 238 Y N 1.283 121.563 120.300 -0.033 0.000 2.220 238 Y HA 0.018 4.567 4.550 -0.000 0.000 0.291 238 Y C 2.405 178.291 175.900 -0.024 0.000 1.129 238 Y CA 0.118 58.188 58.100 -0.050 0.000 1.161 238 Y CB -0.819 37.584 38.460 -0.095 0.000 0.997 238 Y HN 0.014 nan 8.280 nan 0.000 0.522 239 I N 0.133 120.780 120.570 0.128 0.000 2.163 239 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 239 I C 2.038 178.198 176.117 0.071 0.000 1.085 239 I CA 1.747 63.098 61.300 0.086 0.000 1.347 239 I CB -0.331 37.715 38.000 0.077 0.000 1.044 239 I HN 0.147 nan 8.210 nan 0.000 0.408 240 D N 0.506 120.942 120.400 0.061 0.000 2.117 240 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 240 D C 2.366 178.558 176.300 -0.179 0.000 0.987 240 D CA 1.207 55.200 54.000 -0.012 0.000 0.829 240 D CB -0.196 40.693 40.800 0.148 0.000 0.961 240 D HN 0.303 nan 8.370 nan 0.000 0.460 241 R N -0.540 119.943 120.500 -0.028 0.000 2.115 241 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 241 R C 2.174 178.439 176.300 -0.058 0.000 1.111 241 R CA 0.532 56.609 56.100 -0.039 0.000 0.976 241 R CB -0.271 30.049 30.300 0.032 0.000 0.870 241 R HN 0.171 nan 8.270 nan 0.000 0.445 242 F N 0.802 120.656 119.950 -0.159 0.000 2.187 242 F HA -0.023 4.503 4.527 -0.000 0.000 0.295 242 F C 1.620 177.298 175.800 -0.203 0.000 1.091 242 F CA 1.169 59.075 58.000 -0.157 0.000 1.308 242 F CB 0.079 39.009 39.000 -0.117 0.000 1.030 242 F HN -0.128 nan 8.300 nan 0.000 0.487 243 L N -0.600 120.549 121.223 -0.122 0.000 2.465 243 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 243 L C 2.256 178.792 176.870 -0.557 0.000 1.145 243 L CA 0.612 55.255 54.840 -0.329 0.000 0.834 243 L CB -0.686 41.175 42.059 -0.329 0.000 0.944 243 L HN 0.080 nan 8.230 nan 0.000 0.451 244 S N -0.367 114.991 115.700 -0.571 0.000 2.387 244 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 244 S C 2.072 176.544 174.600 -0.213 0.000 1.026 244 S CA 1.550 59.544 58.200 -0.344 0.000 0.972 244 S CB -0.017 63.044 63.200 -0.233 0.000 0.814 244 S HN 0.617 nan 8.310 nan 0.000 0.477 245 S N -0.449 115.098 115.700 -0.255 0.000 2.511 245 S HA 0.390 4.860 4.470 -0.000 0.000 0.214 245 S C 0.366 174.793 174.600 -0.289 0.000 0.997 245 S CA -0.240 57.820 58.200 -0.234 0.000 0.908 245 S CB 0.054 63.124 63.200 -0.216 0.000 0.803 245 S HN 0.233 nan 8.310 nan 0.000 0.504 246 M N 2.148 121.509 119.600 -0.398 0.000 2.263 246 M HA 0.407 4.887 4.480 -0.000 0.000 0.295 246 M C -1.145 175.000 176.300 -0.258 0.000 1.028 246 M CA -0.256 54.798 55.300 -0.410 0.000 0.921 246 M CB 2.417 34.562 32.600 -0.758 0.000 1.601 246 M HN -0.031 nan 8.290 nan 0.000 0.440 247 S N 2.171 117.785 115.700 -0.143 0.000 2.549 247 S HA 0.528 4.998 4.470 -0.000 0.000 0.279 247 S C -0.299 174.286 174.600 -0.026 0.000 1.321 247 S CA -0.592 57.573 58.200 -0.058 0.000 1.054 247 S CB 0.795 63.974 63.200 -0.036 0.000 0.899 247 S HN 0.486 nan 8.310 nan 0.000 0.497 248 V N 4.246 124.174 119.914 0.024 0.000 2.686 248 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 248 V C -0.532 175.594 176.094 0.053 0.000 1.065 248 V CA -0.927 61.409 62.300 0.059 0.000 0.894 248 V CB 1.706 33.600 31.823 0.118 0.000 1.004 248 V HN 0.583 nan 8.190 nan 0.000 0.424 249 L N 4.180 125.430 121.223 0.046 0.000 2.466 249 L HA 0.434 4.774 4.340 -0.000 0.000 0.257 249 L C 1.953 178.853 176.870 0.049 0.000 1.189 249 L CA 0.205 55.069 54.840 0.041 0.000 0.813 249 L CB 0.402 42.482 42.059 0.035 0.000 1.118 249 L HN 0.828 nan 8.230 nan 0.000 0.471 250 R N 0.467 120.992 120.500 0.041 0.000 2.081 250 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 250 R C 1.470 177.799 176.300 0.048 0.000 1.131 250 R CA 1.409 57.533 56.100 0.040 0.000 0.960 250 R CB -0.985 29.330 30.300 0.026 0.000 0.856 250 R HN 0.728 nan 8.270 nan 0.000 0.436 251 G N 0.932 109.763 108.800 0.052 0.000 2.559 251 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 251 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 251 G C 1.195 176.194 174.900 0.165 0.000 1.126 251 G CA 0.194 45.342 45.100 0.079 0.000 0.778 251 G HN 0.158 nan 8.290 nan 0.000 0.543 252 K N -0.300 120.166 120.400 0.110 0.000 2.353 252 K HA 0.242 4.562 4.320 -0.000 0.000 0.195 252 K C 1.927 178.530 176.600 0.005 0.000 1.031 252 K CA -0.366 55.957 56.287 0.060 0.000 1.079 252 K CB 0.160 32.673 32.500 0.022 0.000 0.857 252 K HN 0.306 nan 8.250 nan 0.000 0.535 253 L N 1.899 123.152 121.223 0.051 0.000 2.127 253 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 253 L C 2.205 179.089 176.870 0.023 0.000 1.089 253 L CA 1.928 56.795 54.840 0.046 0.000 0.757 253 L CB -0.277 41.819 42.059 0.062 0.000 0.899 253 L HN 0.234 nan 8.230 nan 0.000 0.434 254 Q N -1.569 118.253 119.800 0.037 0.000 2.212 254 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 254 Q C 2.127 178.123 176.000 -0.007 0.000 0.950 254 Q CA 0.857 56.678 55.803 0.029 0.000 0.863 254 Q CB -0.065 28.661 28.738 -0.019 0.000 0.944 254 Q HN 0.495 nan 8.270 nan 0.000 0.465 255 L N 0.279 121.309 121.223 -0.322 0.000 2.083 255 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 255 L C 2.010 178.682 176.870 -0.329 0.000 1.083 255 L CA 1.404 55.842 54.840 -0.670 0.000 0.752 255 L CB -0.532 40.843 42.059 -1.141 0.000 0.899 255 L HN 0.089 nan 8.230 nan 0.000 0.433 256 V N -0.029 119.735 119.914 -0.250 0.000 2.343 256 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 256 V C 2.573 178.564 176.094 -0.172 0.000 1.051 256 V CA 1.782 63.909 62.300 -0.287 0.000 1.036 256 V CB -1.528 30.157 31.823 -0.229 0.000 0.654 256 V HN 0.626 nan 8.190 nan 0.000 0.451 257 G N -0.754 108.033 108.800 -0.022 0.000 2.403 257 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.216 257 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.216 257 G C 1.684 176.672 174.900 0.147 0.000 1.154 257 G CA 1.332 46.494 45.100 0.104 0.000 0.784 257 G HN 0.465 nan 8.290 nan 0.000 0.538 258 T N 1.808 116.468 114.554 0.177 0.000 2.708 258 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 258 T C 2.839 177.478 174.700 -0.102 0.000 1.037 258 T CA 1.533 63.739 62.100 0.177 0.000 1.146 258 T CB -0.422 68.592 68.868 0.243 0.000 0.865 258 T HN 0.349 nan 8.240 nan 0.000 0.435 259 A N 1.362 124.086 122.820 -0.161 0.000 1.940 259 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 259 A C 2.583 180.028 177.584 -0.232 0.000 1.176 259 A CA 1.959 53.851 52.037 -0.242 0.000 0.631 259 A CB -1.002 17.835 19.000 -0.273 0.000 0.814 259 A HN 0.525 nan 8.150 nan 0.000 0.446 260 A N -1.464 121.264 122.820 -0.154 0.000 1.897 260 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 260 A C 2.133 179.716 177.584 -0.001 0.000 1.181 260 A CA 1.901 53.925 52.037 -0.023 0.000 0.620 260 A CB -0.450 18.568 19.000 0.029 0.000 0.821 260 A HN 0.457 nan 8.150 nan 0.000 0.443 261 M N -0.573 118.988 119.600 -0.065 0.000 2.108 261 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 261 M C 1.914 178.060 176.300 -0.256 0.000 1.066 261 M CA 1.549 56.811 55.300 -0.064 0.000 1.107 261 M CB -0.580 32.060 32.600 0.067 0.000 1.356 261 M HN 0.428 nan 8.290 nan 0.000 0.406 262 L N -0.539 120.264 121.223 -0.700 0.000 2.046 262 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 262 L C 1.984 178.684 176.870 -0.283 0.000 1.077 262 L CA 1.893 56.193 54.840 -0.901 0.000 0.747 262 L CB -0.657 40.784 42.059 -1.029 0.000 0.896 262 L HN 0.380 nan 8.230 nan 0.000 0.432 263 L N -0.806 120.324 121.223 -0.155 0.000 2.109 263 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 263 L C 2.622 179.574 176.870 0.137 0.000 1.086 263 L CA 0.934 55.755 54.840 -0.032 0.000 0.760 263 L CB -0.678 41.315 42.059 -0.110 0.000 0.910 263 L HN 0.377 nan 8.230 nan 0.000 0.437 264 A N -0.922 122.024 122.820 0.209 0.000 1.930 264 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 264 A C 2.463 180.172 177.584 0.209 0.000 1.175 264 A CA 1.893 54.090 52.037 0.267 0.000 0.627 264 A CB -0.445 18.612 19.000 0.095 0.000 0.815 264 A HN 0.355 nan 8.150 nan 0.000 0.443 265 S N -0.233 115.549 115.700 0.137 0.000 2.383 265 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 265 S C 1.847 176.528 174.600 0.135 0.000 1.026 265 S CA 1.293 59.583 58.200 0.149 0.000 0.981 265 S CB -0.168 63.153 63.200 0.201 0.000 0.818 265 S HN 0.605 nan 8.310 nan 0.000 0.472 266 K N -0.049 120.425 120.400 0.123 0.000 2.283 266 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 266 K C 1.587 178.271 176.600 0.140 0.000 1.048 266 K CA 0.857 57.208 56.287 0.106 0.000 0.948 266 K CB -0.148 32.406 32.500 0.090 0.000 0.742 266 K HN 0.370 nan 8.250 nan 0.000 0.458 267 F N 1.084 121.063 119.950 0.048 0.000 2.387 267 F HA -0.038 4.489 4.527 -0.000 0.000 0.294 267 F C 2.091 177.912 175.800 0.035 0.000 1.093 267 F CA 1.016 59.048 58.000 0.054 0.000 1.420 267 F CB 0.474 39.537 39.000 0.106 0.000 1.086 267 F HN -0.117 nan 8.300 nan 0.000 0.531 268 E N -0.359 119.908 120.200 0.112 0.000 2.414 268 E HA 0.095 4.445 4.350 -0.000 0.000 0.208 268 E C 0.172 176.776 176.600 0.008 0.000 0.820 268 E CA 0.103 56.531 56.400 0.046 0.000 1.143 268 E CB 0.076 29.883 29.700 0.178 0.000 1.150 268 E HN 0.076 nan 8.360 nan 0.000 0.540 269 E N 0.988 121.208 120.200 0.034 0.000 2.343 269 E HA 0.056 4.406 4.350 -0.000 0.000 0.269 269 E C 1.277 177.844 176.600 -0.056 0.000 1.047 269 E CA -0.273 56.141 56.400 0.024 0.000 0.874 269 E CB 0.893 30.640 29.700 0.077 0.000 1.033 269 E HN 0.110 nan 8.360 nan 0.000 0.409 270 I N 0.803 121.333 120.570 -0.066 0.000 2.202 270 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 270 I C 0.659 176.502 176.117 -0.456 0.000 1.091 270 I CA 1.434 62.613 61.300 -0.203 0.000 1.368 270 I CB -0.697 37.257 38.000 -0.077 0.000 1.058 270 I HN 0.386 nan 8.210 nan 0.000 0.410 271 Y N 2.164 122.486 120.300 0.038 0.000 2.327 271 Y HA 0.419 4.969 4.550 -0.000 0.000 0.325 271 Y C -2.105 173.837 175.900 0.071 0.000 0.999 271 Y CA -2.829 55.299 58.100 0.047 0.000 1.195 271 Y CB 0.996 39.479 38.460 0.039 0.000 1.132 271 Y HN 0.011 nan 8.280 nan 0.000 0.455 272 P HA 0.235 nan 4.420 nan 0.000 0.275 272 P C -2.616 174.813 177.300 0.214 0.000 1.228 272 P CA -1.448 61.772 63.100 0.200 0.000 0.786 272 P CB 0.582 32.392 31.700 0.184 0.000 0.927 273 P HA 0.036 nan 4.420 nan 0.000 0.266 273 P C 0.025 177.426 177.300 0.167 0.000 1.193 273 P CA 0.349 63.493 63.100 0.075 0.000 0.770 273 P CB 0.285 31.796 31.700 -0.314 0.000 0.836 274 E N 0.657 120.924 120.200 0.111 0.000 2.438 274 E HA -0.029 4.321 4.350 -0.000 0.000 0.261 274 E C 1.117 177.855 176.600 0.230 0.000 1.103 274 E CA -0.440 56.047 56.400 0.144 0.000 0.959 274 E CB 0.350 30.106 29.700 0.092 0.000 0.958 274 E HN 0.128 nan 8.360 nan 0.000 0.447 275 V N 1.968 122.027 119.914 0.241 0.000 2.392 275 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 275 V C 2.164 178.405 176.094 0.246 0.000 1.059 275 V CA 2.333 64.809 62.300 0.293 0.000 1.051 275 V CB -0.902 31.019 31.823 0.165 0.000 0.658 275 V HN 0.849 nan 8.190 nan 0.000 0.455 276 A N -0.403 122.512 122.820 0.159 0.000 1.978 276 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 276 A C 2.201 179.877 177.584 0.153 0.000 1.170 276 A CA 1.750 53.872 52.037 0.142 0.000 0.636 276 A CB -0.373 18.687 19.000 0.100 0.000 0.810 276 A HN 0.566 nan 8.150 nan 0.000 0.448 277 E N -1.088 119.158 120.200 0.078 0.000 2.208 277 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 277 E C 1.489 177.995 176.600 -0.157 0.000 0.988 277 E CA 0.722 57.113 56.400 -0.016 0.000 0.828 277 E CB -0.285 29.324 29.700 -0.152 0.000 0.763 277 E HN 0.739 nan 8.360 nan 0.000 0.478 278 F N 0.344 120.311 119.950 0.028 0.000 2.293 278 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 278 F C 2.366 178.262 175.800 0.160 0.000 1.089 278 F CA 0.383 58.410 58.000 0.046 0.000 1.377 278 F CB -0.441 38.571 39.000 0.019 0.000 1.051 278 F HN -0.166 nan 8.300 nan 0.000 0.511 279 V N -0.673 119.429 119.914 0.314 0.000 2.343 279 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 279 V C 2.092 178.327 176.094 0.236 0.000 1.051 279 V CA 2.070 64.527 62.300 0.261 0.000 1.036 279 V CB -0.942 31.008 31.823 0.212 0.000 0.654 279 V HN 0.426 nan 8.190 nan 0.000 0.451 280 Y N 1.755 122.134 120.300 0.132 0.000 2.200 280 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 280 Y C 2.251 178.250 175.900 0.165 0.000 1.137 280 Y CA 1.969 60.144 58.100 0.124 0.000 1.163 280 Y CB -0.301 38.227 38.460 0.113 0.000 0.988 280 Y HN 0.375 nan 8.280 nan 0.000 0.518 281 I N -0.835 119.897 120.570 0.271 0.000 2.850 281 I HA -0.149 4.021 4.170 -0.000 0.000 0.266 281 I C 1.822 178.141 176.117 0.337 0.000 1.257 281 I CA 1.707 63.181 61.300 0.289 0.000 1.465 281 I CB -1.084 37.122 38.000 0.344 0.000 1.091 281 I HN 0.293 nan 8.210 nan 0.000 0.467 282 T N -3.170 111.518 114.554 0.223 0.000 3.129 282 T HA 0.057 4.406 4.350 -0.000 0.000 0.251 282 T C 0.745 175.388 174.700 -0.095 0.000 1.117 282 T CA 0.215 62.358 62.100 0.072 0.000 1.034 282 T CB -0.504 68.422 68.868 0.096 0.000 0.968 282 T HN 0.413 nan 8.240 nan 0.000 0.526 283 D N 2.305 122.624 120.400 -0.135 0.000 2.746 283 D HA -0.153 4.487 4.640 -0.000 0.000 0.241 283 D C -0.279 175.937 176.300 -0.139 0.000 1.140 283 D CA 0.880 54.771 54.000 -0.182 0.000 0.707 283 D CB -1.916 38.791 40.800 -0.155 0.000 1.034 283 D HN 0.525 nan 8.370 nan 0.000 0.423 284 D N -1.200 119.146 120.400 -0.091 0.000 2.792 284 D HA -0.219 4.421 4.640 -0.000 0.000 0.231 284 D C 1.104 177.325 176.300 -0.133 0.000 1.160 284 D CA 1.400 55.367 54.000 -0.055 0.000 0.697 284 D CB -1.132 39.648 40.800 -0.033 0.000 1.070 284 D HN 0.499 nan 8.370 nan 0.000 0.426 285 T N -1.361 113.034 114.554 -0.265 0.000 2.867 285 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 285 T C 0.613 174.951 174.700 -0.603 0.000 1.057 285 T CA 1.153 62.931 62.100 -0.536 0.000 1.136 285 T CB 0.089 68.415 68.868 -0.902 0.000 0.874 285 T HN 0.252 nan 8.240 nan 0.000 0.466 286 Y N 0.653 120.959 120.300 0.009 0.000 2.545 286 Y HA 0.483 5.033 4.550 -0.000 0.000 0.348 286 Y C 0.648 176.571 175.900 0.037 0.000 1.002 286 Y CA -1.961 56.151 58.100 0.020 0.000 1.039 286 Y CB 0.930 39.403 38.460 0.022 0.000 1.271 286 Y HN -0.084 nan 8.280 nan 0.000 0.467 287 T N -2.522 112.149 114.554 0.195 0.000 2.810 287 T HA 0.248 4.598 4.350 -0.000 0.000 0.277 287 T C 1.156 175.935 174.700 0.132 0.000 0.973 287 T CA -0.685 61.492 62.100 0.129 0.000 0.949 287 T CB 1.212 70.135 68.868 0.092 0.000 1.075 287 T HN 0.711 nan 8.240 nan 0.000 0.537 288 K N 0.367 120.830 120.400 0.105 0.000 2.032 288 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 288 K C 2.344 178.986 176.600 0.070 0.000 1.048 288 K CA 1.390 57.733 56.287 0.093 0.000 0.927 288 K CB -0.190 32.357 32.500 0.079 0.000 0.712 288 K HN 0.562 nan 8.250 nan 0.000 0.441 289 K N 0.342 120.779 120.400 0.061 0.000 2.032 289 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 289 K C 2.277 178.900 176.600 0.038 0.000 1.048 289 K CA 1.943 58.256 56.287 0.044 0.000 0.927 289 K CB -0.044 32.481 32.500 0.042 0.000 0.712 289 K HN 0.332 nan 8.250 nan 0.000 0.441 290 Q N -0.004 119.827 119.800 0.051 0.000 2.084 290 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 290 Q C 2.091 178.076 176.000 -0.025 0.000 0.978 290 Q CA 1.324 57.140 55.803 0.022 0.000 0.844 290 Q CB -0.004 28.768 28.738 0.058 0.000 0.898 290 Q HN 0.100 nan 8.270 nan 0.000 0.426 291 V N 0.606 120.523 119.914 0.004 0.000 2.392 291 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 291 V C 1.993 178.061 176.094 -0.043 0.000 1.059 291 V CA 1.332 63.616 62.300 -0.027 0.000 1.051 291 V CB -0.298 31.551 31.823 0.044 0.000 0.658 291 V HN 0.278 nan 8.190 nan 0.000 0.455 292 L N -0.902 120.314 121.223 -0.011 0.000 2.162 292 L HA 0.033 4.373 4.340 -0.000 0.000 0.205 292 L C 2.448 179.314 176.870 -0.006 0.000 1.086 292 L CA 1.592 56.424 54.840 -0.015 0.000 0.778 292 L CB -0.743 41.316 42.059 0.001 0.000 0.928 292 L HN 0.149 nan 8.230 nan 0.000 0.446 293 R N -1.659 118.844 120.500 0.005 0.000 2.092 293 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 293 R C 2.114 178.417 176.300 0.004 0.000 1.119 293 R CA 1.375 57.492 56.100 0.029 0.000 0.970 293 R CB -0.297 30.018 30.300 0.025 0.000 0.864 293 R HN 0.188 nan 8.270 nan 0.000 0.440 294 M N 0.699 120.264 119.600 -0.058 0.000 2.132 294 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 294 M C 1.882 178.089 176.300 -0.155 0.000 1.065 294 M CA 1.673 56.896 55.300 -0.127 0.000 1.122 294 M CB -0.189 32.286 32.600 -0.208 0.000 1.365 294 M HN 0.132 nan 8.290 nan 0.000 0.411 295 E N -0.946 119.178 120.200 -0.127 0.000 2.065 295 E HA -0.330 4.020 4.350 -0.000 0.000 0.201 295 E C 2.116 178.675 176.600 -0.069 0.000 1.016 295 E CA 1.984 58.307 56.400 -0.129 0.000 0.818 295 E CB -0.535 29.103 29.700 -0.103 0.000 0.749 295 E HN 0.764 nan 8.360 nan 0.000 0.453 296 H N -0.404 118.590 119.070 -0.126 0.000 2.319 296 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 296 H C 2.440 177.692 175.328 -0.127 0.000 1.092 296 H CA 1.297 57.276 56.048 -0.114 0.000 1.302 296 H CB 0.066 29.798 29.762 -0.050 0.000 1.373 296 H HN 0.222 nan 8.280 nan 0.000 0.497 297 L N 0.590 121.776 121.223 -0.062 0.000 2.083 297 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 297 L C 2.287 179.154 176.870 -0.006 0.000 1.083 297 L CA 0.998 55.801 54.840 -0.061 0.000 0.752 297 L CB -0.399 41.686 42.059 0.043 0.000 0.899 297 L HN 0.088 nan 8.230 nan 0.000 0.433 298 V N -0.591 119.253 119.914 -0.116 0.000 2.427 298 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 298 V C 2.476 178.432 176.094 -0.229 0.000 1.051 298 V CA 1.780 63.983 62.300 -0.162 0.000 1.048 298 V CB -0.440 31.141 31.823 -0.403 0.000 0.666 298 V HN 0.421 nan 8.190 nan 0.000 0.456 299 L N -0.057 120.945 121.223 -0.369 0.000 2.093 299 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 299 L C 2.577 179.061 176.870 -0.645 0.000 1.085 299 L CA 1.910 56.339 54.840 -0.685 0.000 0.755 299 L CB -0.536 40.974 42.059 -0.916 0.000 0.904 299 L HN 0.324 nan 8.230 nan 0.000 0.435 300 K N 0.076 120.228 120.400 -0.413 0.000 2.103 300 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 300 K C 1.923 178.420 176.600 -0.170 0.000 1.052 300 K CA 1.155 57.279 56.287 -0.272 0.000 0.945 300 K CB 0.130 32.474 32.500 -0.260 0.000 0.722 300 K HN 0.093 nan 8.250 nan 0.000 0.443 301 V N 1.772 121.614 119.914 -0.120 0.000 2.548 301 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 301 V C 2.016 178.055 176.094 -0.091 0.000 1.055 301 V CA 1.238 63.482 62.300 -0.094 0.000 1.065 301 V CB -0.252 31.528 31.823 -0.073 0.000 0.681 301 V HN 0.317 nan 8.190 nan 0.000 0.462 302 L N 0.785 121.937 121.223 -0.119 0.000 2.591 302 L HA 0.058 4.398 4.340 -0.000 0.000 0.228 302 L C 1.467 178.268 176.870 -0.116 0.000 1.133 302 L CA 0.754 55.513 54.840 -0.135 0.000 0.880 302 L CB -1.047 40.876 42.059 -0.227 0.000 1.033 302 L HN 0.655 nan 8.230 nan 0.000 0.450 303 T N -3.369 111.122 114.554 -0.105 0.000 3.669 303 T HA -0.344 4.006 4.350 -0.000 0.000 0.371 303 T C 0.428 175.206 174.700 0.130 0.000 0.763 303 T CA 0.733 62.840 62.100 0.012 0.000 1.877 303 T CB -2.544 66.344 68.868 0.033 0.000 1.799 303 T HN 0.370 nan 8.240 nan 0.000 0.720 304 F N -1.244 118.657 119.950 -0.081 0.000 3.006 304 F HA -0.162 4.365 4.527 -0.000 0.000 0.289 304 F C 0.674 176.410 175.800 -0.106 0.000 0.772 304 F CA 1.214 59.160 58.000 -0.090 0.000 1.162 304 F CB -1.535 37.440 39.000 -0.041 0.000 1.382 304 F HN 0.513 nan 8.300 nan 0.000 0.406 305 D N 1.957 122.361 120.400 0.008 0.000 2.470 305 D HA 0.302 4.942 4.640 -0.000 0.000 0.226 305 D C 1.188 177.412 176.300 -0.128 0.000 1.196 305 D CA 0.032 54.020 54.000 -0.022 0.000 0.979 305 D CB 0.274 41.070 40.800 -0.007 0.000 1.059 305 D HN 0.352 nan 8.370 nan 0.000 0.515 306 L N 0.604 121.699 121.223 -0.214 0.000 2.664 306 L HA 0.192 4.531 4.340 -0.000 0.000 0.233 306 L C 1.522 178.055 176.870 -0.561 0.000 1.113 306 L CA 0.001 54.588 54.840 -0.420 0.000 0.896 306 L CB 0.341 42.028 42.059 -0.620 0.000 1.163 306 L HN 0.161 nan 8.230 nan 0.000 0.497 307 A N 1.413 124.021 122.820 -0.354 0.000 3.033 307 A HA 0.534 4.854 4.320 -0.000 0.000 0.250 307 A C 0.902 178.464 177.584 -0.037 0.000 1.633 307 A CA -0.151 51.806 52.037 -0.133 0.000 1.290 307 A CB -0.811 18.296 19.000 0.179 0.000 1.048 307 A HN 0.230 nan 8.150 nan 0.000 0.648 308 A N 1.671 124.462 122.820 -0.049 0.000 2.450 308 A HA 0.561 4.881 4.320 -0.000 0.000 0.255 308 A C -2.463 175.108 177.584 -0.022 0.000 1.096 308 A CA -1.290 50.740 52.037 -0.011 0.000 0.778 308 A CB -0.159 18.856 19.000 0.025 0.000 1.031 308 A HN 0.401 nan 8.150 nan 0.000 0.494 309 P HA 0.230 nan 4.420 nan 0.000 0.271 309 P C 0.055 177.377 177.300 0.036 0.000 1.226 309 P CA 0.268 63.340 63.100 -0.048 0.000 0.765 309 P CB 0.814 32.503 31.700 -0.018 0.000 0.835 310 T N -1.308 113.247 114.554 0.002 0.000 2.942 310 T HA 0.283 4.633 4.350 -0.000 0.000 0.289 310 T C 1.163 175.912 174.700 0.083 0.000 1.044 310 T CA -0.776 61.354 62.100 0.049 0.000 1.023 310 T CB 0.611 69.474 68.868 -0.008 0.000 1.123 310 T HN -0.035 nan 8.240 nan 0.000 0.512 311 V N 1.566 121.530 119.914 0.084 0.000 2.324 311 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 311 V C 2.835 178.856 176.094 -0.122 0.000 1.060 311 V CA 2.551 64.877 62.300 0.044 0.000 1.042 311 V CB -1.261 30.604 31.823 0.071 0.000 0.650 311 V HN 0.988 nan 8.190 nan 0.000 0.450 312 N N 0.048 118.532 118.700 -0.359 0.000 2.069 312 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 312 N C 1.921 177.264 175.510 -0.278 0.000 1.031 312 N CA 1.873 54.693 53.050 -0.383 0.000 0.852 312 N CB -0.234 37.943 38.487 -0.517 0.000 1.018 312 N HN 0.579 nan 8.380 nan 0.000 0.423 313 Q N -1.584 118.061 119.800 -0.258 0.000 2.170 313 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 313 Q C 1.477 177.203 176.000 -0.458 0.000 0.976 313 Q CA 1.196 56.800 55.803 -0.331 0.000 0.858 313 Q CB -0.126 28.386 28.738 -0.376 0.000 0.907 313 Q HN 0.421 nan 8.270 nan 0.000 0.433 314 F N -0.015 119.703 119.950 -0.387 0.000 2.335 314 F HA -0.047 4.480 4.527 -0.000 0.000 0.296 314 F C 1.877 177.058 175.800 -1.031 0.000 1.091 314 F CA 0.603 58.233 58.000 -0.617 0.000 1.399 314 F CB -0.030 38.662 39.000 -0.513 0.000 1.067 314 F HN 0.015 nan 8.300 nan 0.000 0.520 315 L N -0.695 120.170 121.223 -0.597 0.000 2.042 315 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 315 L C 2.319 178.470 176.870 -1.198 0.000 1.076 315 L CA 1.730 56.078 54.840 -0.820 0.000 0.749 315 L CB -1.089 40.637 42.059 -0.555 0.000 0.893 315 L HN 0.125 nan 8.230 nan 0.000 0.432 316 T N -1.076 113.026 114.554 -0.753 0.000 2.788 316 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 316 T C 1.910 176.456 174.700 -0.257 0.000 1.044 316 T CA 1.036 62.853 62.100 -0.471 0.000 1.139 316 T CB -0.073 68.681 68.868 -0.191 0.000 0.867 316 T HN 0.335 nan 8.240 nan 0.000 0.454 317 Q N 0.183 119.828 119.800 -0.258 0.000 2.020 317 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 317 Q C 2.210 178.246 176.000 0.060 0.000 0.982 317 Q CA 1.405 57.197 55.803 -0.019 0.000 0.838 317 Q CB -0.577 28.132 28.738 -0.050 0.000 0.899 317 Q HN 0.574 nan 8.270 nan 0.000 0.423 318 Y N -0.165 119.979 120.300 -0.258 0.000 2.315 318 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 318 Y C 2.151 177.848 175.900 -0.338 0.000 1.154 318 Y CA 0.117 57.951 58.100 -0.444 0.000 1.229 318 Y CB -0.865 37.209 38.460 -0.642 0.000 0.980 318 Y HN 0.059 nan 8.280 nan 0.000 0.540 319 F N -0.399 119.500 119.950 -0.084 0.000 2.333 319 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 319 F C 2.031 177.904 175.800 0.120 0.000 1.083 319 F CA 0.446 58.453 58.000 0.013 0.000 1.395 319 F CB -1.315 37.736 39.000 0.084 0.000 1.056 319 F HN 0.056 nan 8.300 nan 0.000 0.529 320 L N -1.135 120.287 121.223 0.333 0.000 2.362 320 L HA -0.152 4.188 4.340 -0.000 0.000 0.219 320 L C 1.397 178.374 176.870 0.178 0.000 1.134 320 L CA 0.938 55.919 54.840 0.234 0.000 0.807 320 L CB -0.660 41.505 42.059 0.177 0.000 0.927 320 L HN 0.247 nan 8.230 nan 0.000 0.447 321 H N -0.669 118.454 119.070 0.089 0.000 2.507 321 H HA 0.232 4.788 4.556 -0.000 0.000 0.294 321 H C 0.286 175.709 175.328 0.158 0.000 1.064 321 H CA -0.311 55.773 56.048 0.061 0.000 1.138 321 H CB 0.482 30.226 29.762 -0.030 0.000 1.515 321 H HN 0.443 nan 8.280 nan 0.000 0.547 322 Q N 1.869 121.858 119.800 0.314 0.000 2.312 322 Q HA 0.138 4.478 4.340 -0.000 0.000 0.236 322 Q C 0.192 176.269 176.000 0.129 0.000 0.965 322 Q CA -0.229 55.741 55.803 0.279 0.000 0.894 322 Q CB 1.129 30.033 28.738 0.277 0.000 1.225 322 Q HN 0.449 nan 8.270 nan 0.000 0.478 323 Q N 0.697 120.548 119.800 0.086 0.000 3.025 323 Q HA 0.367 4.707 4.340 -0.000 0.000 0.216 323 Q C -2.861 173.148 176.000 0.015 0.000 0.828 323 Q CA -1.457 54.367 55.803 0.035 0.000 0.806 323 Q CB 0.963 29.715 28.738 0.023 0.000 1.423 323 Q HN 0.403 nan 8.270 nan 0.000 0.455 324 P HA 0.532 nan 4.420 nan 0.000 0.297 324 P C -0.439 176.874 177.300 0.023 0.000 1.307 324 P CA -0.459 62.648 63.100 0.012 0.000 0.773 324 P CB 0.566 32.263 31.700 -0.004 0.000 1.265 325 A N 0.857 123.689 122.820 0.020 0.000 2.498 325 A HA 0.234 4.554 4.320 -0.000 0.000 0.239 325 A C 0.373 177.938 177.584 -0.032 0.000 1.068 325 A CA 0.063 52.105 52.037 0.008 0.000 0.766 325 A CB -0.738 18.266 19.000 0.006 0.000 1.003 325 A HN 0.628 nan 8.150 nan 0.000 0.497 326 N N 1.704 120.366 118.700 -0.063 0.000 2.571 326 N HA 0.112 4.852 4.740 -0.000 0.000 0.286 326 N C 0.501 175.920 175.510 -0.153 0.000 1.138 326 N CA -0.475 52.518 53.050 -0.095 0.000 0.859 326 N CB 1.258 39.702 38.487 -0.072 0.000 1.414 326 N HN 0.541 nan 8.380 nan 0.000 0.529 327 C N 2.769 121.940 119.300 -0.214 0.000 2.391 327 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 327 C C 2.312 177.153 174.990 -0.248 0.000 1.217 327 C CA 0.887 59.714 59.018 -0.317 0.000 1.766 327 C CB -0.506 26.818 27.740 -0.694 0.000 2.046 327 C HN 0.698 nan 8.230 nan 0.000 0.475 328 K N 0.348 120.627 120.400 -0.203 0.000 2.103 328 K HA -0.039 4.280 4.320 -0.000 0.000 0.204 328 K C 1.850 178.446 176.600 -0.006 0.000 1.052 328 K CA 0.831 57.082 56.287 -0.060 0.000 0.945 328 K CB -0.292 32.187 32.500 -0.035 0.000 0.722 328 K HN 0.329 nan 8.250 nan 0.000 0.443 329 V N 1.562 121.449 119.914 -0.045 0.000 2.407 329 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 329 V C 1.938 178.033 176.094 0.001 0.000 1.055 329 V CA 1.777 64.065 62.300 -0.021 0.000 1.049 329 V CB -0.351 31.439 31.823 -0.055 0.000 0.662 329 V HN 0.330 nan 8.190 nan 0.000 0.455 330 E N -0.060 120.045 120.200 -0.158 0.000 2.047 330 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 330 E C 2.452 179.089 176.600 0.062 0.000 0.987 330 E CA 1.525 57.676 56.400 -0.414 0.000 0.799 330 E CB -0.186 29.098 29.700 -0.693 0.000 0.752 330 E HN 0.494 nan 8.360 nan 0.000 0.449 331 S N 1.017 116.818 115.700 0.169 0.000 2.368 331 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 331 S C 1.881 176.697 174.600 0.360 0.000 1.029 331 S CA 0.574 59.013 58.200 0.399 0.000 0.988 331 S CB -0.200 63.284 63.200 0.473 0.000 0.838 331 S HN 0.127 nan 8.310 nan 0.000 0.462 332 L N 2.081 123.438 121.223 0.222 0.000 2.042 332 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 332 L C 2.323 179.294 176.870 0.169 0.000 1.076 332 L CA 1.904 56.840 54.840 0.159 0.000 0.749 332 L CB -1.180 40.942 42.059 0.105 0.000 0.893 332 L HN 0.252 nan 8.230 nan 0.000 0.432 333 A N -0.937 122.028 122.820 0.241 0.000 1.877 333 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 333 A C 2.216 179.945 177.584 0.242 0.000 1.186 333 A CA 2.025 54.246 52.037 0.307 0.000 0.620 333 A CB -0.499 18.864 19.000 0.605 0.000 0.822 333 A HN 0.466 nan 8.150 nan 0.000 0.443 334 M N -1.547 118.243 119.600 0.317 0.000 2.082 334 M HA -0.147 4.333 4.480 -0.000 0.000 0.258 334 M C 2.201 178.496 176.300 -0.009 0.000 1.069 334 M CA 1.630 57.082 55.300 0.252 0.000 1.102 334 M CB -1.323 31.547 32.600 0.450 0.000 1.336 334 M HN 0.590 nan 8.290 nan 0.000 0.404 335 F N 1.595 121.313 119.950 -0.386 0.000 2.102 335 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 335 F C 2.008 177.522 175.800 -0.476 0.000 1.105 335 F CA 1.544 59.019 58.000 -0.876 0.000 1.239 335 F CB -0.501 37.953 39.000 -0.910 0.000 0.991 335 F HN 0.011 nan 8.300 nan 0.000 0.474 336 L N 0.082 120.989 121.223 -0.527 0.000 2.201 336 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 336 L C 2.799 179.427 176.870 -0.403 0.000 1.105 336 L CA 0.961 55.467 54.840 -0.556 0.000 0.775 336 L CB -1.619 40.234 42.059 -0.343 0.000 0.913 336 L HN 0.350 nan 8.230 nan 0.000 0.440 337 G N -0.069 108.596 108.800 -0.224 0.000 2.421 337 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 337 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 337 G C 1.480 176.301 174.900 -0.132 0.000 1.171 337 G CA 0.515 45.557 45.100 -0.096 0.000 0.775 337 G HN 0.403 nan 8.290 nan 0.000 0.543 338 E N 0.146 120.226 120.200 -0.199 0.000 2.106 338 E HA 0.004 4.354 4.350 -0.000 0.000 0.192 338 E C 2.572 178.951 176.600 -0.370 0.000 0.984 338 E CA 0.348 56.593 56.400 -0.259 0.000 0.806 338 E CB -0.164 29.421 29.700 -0.192 0.000 0.750 338 E HN 0.409 nan 8.360 nan 0.000 0.458 339 L N 1.271 122.182 121.223 -0.520 0.000 2.275 339 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 339 L C 2.591 179.177 176.870 -0.473 0.000 1.119 339 L CA 1.011 55.550 54.840 -0.502 0.000 0.790 339 L CB -0.482 41.212 42.059 -0.607 0.000 0.919 339 L HN 0.144 nan 8.230 nan 0.000 0.443 340 S N -0.327 115.026 115.700 -0.578 0.000 2.453 340 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 340 S C 1.833 176.203 174.600 -0.382 0.000 1.005 340 S CA 0.455 58.133 58.200 -0.870 0.000 0.949 340 S CB -0.398 62.252 63.200 -0.917 0.000 0.774 340 S HN 0.399 nan 8.310 nan 0.000 0.510 341 L N 0.677 121.737 121.223 -0.271 0.000 2.217 341 L HA 0.079 4.419 4.340 -0.000 0.000 0.211 341 L C 2.302 179.121 176.870 -0.085 0.000 1.107 341 L CA 0.625 55.367 54.840 -0.164 0.000 0.783 341 L CB -0.438 41.474 42.059 -0.245 0.000 0.919 341 L HN 0.312 nan 8.230 nan 0.000 0.442 342 I N -0.597 119.908 120.570 -0.108 0.000 2.500 342 I HA -0.102 4.068 4.170 -0.000 0.000 0.252 342 I C 0.132 176.275 176.117 0.043 0.000 1.142 342 I CA 1.094 62.366 61.300 -0.046 0.000 1.451 342 I CB -0.412 37.510 38.000 -0.129 0.000 1.093 342 I HN 0.199 nan 8.210 nan 0.000 0.430 343 D N 1.401 121.860 120.400 0.098 0.000 2.464 343 D HA 0.350 4.990 4.640 -0.000 0.000 0.243 343 D C 1.035 177.439 176.300 0.175 0.000 1.104 343 D CA -0.040 54.065 54.000 0.174 0.000 0.883 343 D CB 1.853 42.808 40.800 0.257 0.000 1.050 343 D HN -0.006 nan 8.370 nan 0.000 0.524 344 A N 2.516 125.374 122.820 0.064 0.000 2.067 344 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 344 A C 1.454 179.009 177.584 -0.048 0.000 1.158 344 A CA 1.204 53.247 52.037 0.010 0.000 0.661 344 A CB -0.152 18.788 19.000 -0.100 0.000 0.801 344 A HN 0.361 nan 8.150 nan 0.000 0.452 345 D N 0.943 121.311 120.400 -0.053 0.000 2.137 345 D HA -0.174 4.466 4.640 -0.000 0.000 0.189 345 D C -0.233 175.974 176.300 -0.155 0.000 0.998 345 D CA 2.025 55.965 54.000 -0.100 0.000 0.839 345 D CB -1.287 39.473 40.800 -0.066 0.000 0.962 345 D HN 0.441 nan 8.370 nan 0.000 0.446 346 P HA -0.074 nan 4.420 nan 0.000 0.216 346 P C 1.099 178.175 177.300 -0.373 0.000 1.154 346 P CA 1.117 63.998 63.100 -0.365 0.000 0.857 346 P CB -0.142 31.242 31.700 -0.527 0.000 0.787 347 Y N -0.184 120.116 120.300 -0.000 0.000 2.421 347 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 347 Y C 2.270 178.163 175.900 -0.012 0.000 1.136 347 Y CA 0.410 58.550 58.100 0.067 0.000 1.255 347 Y CB -1.432 37.079 38.460 0.086 0.000 0.991 347 Y HN -0.185 nan 8.280 nan 0.000 0.552 348 L N 0.376 121.626 121.223 0.045 0.000 2.353 348 L HA -0.181 4.159 4.340 -0.000 0.000 0.220 348 L C 1.980 178.792 176.870 -0.097 0.000 1.133 348 L CA 1.299 56.142 54.840 0.005 0.000 0.798 348 L CB -0.814 41.245 42.059 0.001 0.000 0.922 348 L HN 0.170 nan 8.230 nan 0.000 0.445 349 K N -1.286 118.942 120.400 -0.286 0.000 2.148 349 K HA -0.107 4.212 4.320 -0.000 0.000 0.204 349 K C -0.124 176.239 176.600 -0.394 0.000 1.050 349 K CA 0.889 56.905 56.287 -0.452 0.000 0.942 349 K CB -0.086 31.944 32.500 -0.784 0.000 0.724 349 K HN 0.150 nan 8.250 nan 0.000 0.446 350 Y N 0.612 120.908 120.300 -0.006 0.000 2.387 350 Y HA 0.287 4.837 4.550 -0.000 0.000 0.330 350 Y C 0.526 176.421 175.900 -0.008 0.000 1.133 350 Y CA -1.063 57.025 58.100 -0.020 0.000 1.152 350 Y CB 0.680 39.139 38.460 -0.003 0.000 1.215 350 Y HN -0.170 nan 8.280 nan 0.000 0.466 351 L N 4.436 125.732 121.223 0.121 0.000 2.436 351 L HA 0.179 4.519 4.340 -0.000 0.000 0.265 351 L C -1.394 175.491 176.870 0.026 0.000 1.168 351 L CA -1.605 53.263 54.840 0.047 0.000 0.815 351 L CB 0.873 42.935 42.059 0.005 0.000 1.109 351 L HN 0.469 nan 8.230 nan 0.000 0.462 352 P HA -0.168 nan 4.420 nan 0.000 0.218 352 P C 1.353 178.574 177.300 -0.132 0.000 1.148 352 P CA 1.206 64.325 63.100 0.032 0.000 0.822 352 P CB 0.174 31.965 31.700 0.150 0.000 0.784 353 S N -1.962 113.460 115.700 -0.463 0.000 2.453 353 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 353 S C 1.821 176.382 174.600 -0.064 0.000 1.005 353 S CA 0.840 58.587 58.200 -0.755 0.000 0.949 353 S CB -1.320 61.240 63.200 -1.065 0.000 0.774 353 S HN -0.013 nan 8.310 nan 0.000 0.510 354 V N 1.278 121.135 119.914 -0.095 0.000 2.825 354 V HA 0.194 4.314 4.120 -0.000 0.000 0.246 354 V C 2.182 178.180 176.094 -0.159 0.000 1.068 354 V CA 0.749 62.929 62.300 -0.200 0.000 1.088 354 V CB -0.482 31.172 31.823 -0.282 0.000 0.733 354 V HN 0.438 nan 8.190 nan 0.000 0.468 355 I N 0.681 121.213 120.570 -0.064 0.000 2.353 355 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 355 I C 2.550 178.662 176.117 -0.008 0.000 1.119 355 I CA 1.342 62.612 61.300 -0.049 0.000 1.417 355 I CB -0.320 37.687 38.000 0.013 0.000 1.078 355 I HN 0.282 nan 8.210 nan 0.000 0.421 356 A N 0.641 123.500 122.820 0.066 0.000 1.970 356 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 356 A C 2.398 180.203 177.584 0.369 0.000 1.170 356 A CA 1.350 53.496 52.037 0.182 0.000 0.645 356 A CB -1.159 17.910 19.000 0.115 0.000 0.816 356 A HN 0.425 nan 8.150 nan 0.000 0.447 357 G N -0.097 108.864 108.800 0.269 0.000 2.446 357 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 357 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 357 G C 1.698 176.426 174.900 -0.288 0.000 1.168 357 G CA 1.408 46.386 45.100 -0.204 0.000 0.771 357 G HN 0.767 nan 8.290 nan 0.000 0.551 358 A N 0.778 123.477 122.820 -0.202 0.000 1.968 358 A HA 0.436 4.756 4.320 -0.000 0.000 0.217 358 A C 2.724 180.323 177.584 0.026 0.000 1.169 358 A CA 1.878 53.819 52.037 -0.160 0.000 0.638 358 A CB -0.498 18.378 19.000 -0.207 0.000 0.812 358 A HN 0.711 nan 8.150 nan 0.000 0.446 359 A N -1.372 121.504 122.820 0.093 0.000 1.929 359 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 359 A C 1.948 179.707 177.584 0.291 0.000 1.176 359 A CA 1.402 53.522 52.037 0.138 0.000 0.628 359 A CB -0.565 18.508 19.000 0.123 0.000 0.816 359 A HN 0.544 nan 8.150 nan 0.000 0.444 360 F N -0.025 120.076 119.950 0.252 0.000 2.128 360 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 360 F C 2.140 178.144 175.800 0.340 0.000 1.100 360 F CA 1.666 59.898 58.000 0.386 0.000 1.260 360 F CB -0.792 38.566 39.000 0.597 0.000 1.009 360 F HN 0.491 nan 8.300 nan 0.000 0.476 361 H N -0.455 118.736 119.070 0.202 0.000 2.319 361 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 361 H C 2.073 177.430 175.328 0.047 0.000 1.097 361 H CA 2.435 58.536 56.048 0.089 0.000 1.285 361 H CB -0.419 29.347 29.762 0.006 0.000 1.368 361 H HN 0.284 nan 8.280 nan 0.000 0.495 362 L N 0.025 121.352 121.223 0.173 0.000 2.217 362 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 362 L C 2.308 179.247 176.870 0.114 0.000 1.107 362 L CA 1.590 56.518 54.840 0.146 0.000 0.783 362 L CB -0.873 41.272 42.059 0.143 0.000 0.919 362 L HN 0.405 nan 8.230 nan 0.000 0.442 363 A N -1.239 121.623 122.820 0.069 0.000 2.014 363 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 363 A C 2.056 179.625 177.584 -0.025 0.000 1.163 363 A CA 1.158 53.229 52.037 0.056 0.000 0.652 363 A CB -0.525 18.538 19.000 0.105 0.000 0.808 363 A HN 0.366 nan 8.150 nan 0.000 0.449 364 L N -2.011 119.126 121.223 -0.144 0.000 2.068 364 L HA 0.024 4.364 4.340 -0.000 0.000 0.204 364 L C 2.189 178.970 176.870 -0.148 0.000 1.076 364 L CA 1.697 56.395 54.840 -0.237 0.000 0.753 364 L CB -1.441 40.366 42.059 -0.420 0.000 0.910 364 L HN 0.574 nan 8.230 nan 0.000 0.439 365 Y N -0.045 120.109 120.300 -0.243 0.000 2.333 365 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 365 Y C 2.303 178.162 175.900 -0.067 0.000 1.144 365 Y CA 2.021 60.011 58.100 -0.182 0.000 1.228 365 Y CB 0.055 38.392 38.460 -0.205 0.000 0.985 365 Y HN 0.127 nan 8.280 nan 0.000 0.542 366 T N -1.475 113.155 114.554 0.126 0.000 3.054 366 T HA -0.008 4.341 4.350 -0.000 0.000 0.259 366 T C 1.696 176.420 174.700 0.041 0.000 1.092 366 T CA 1.119 63.309 62.100 0.150 0.000 1.121 366 T CB -0.016 69.013 68.868 0.268 0.000 0.912 366 T HN 0.118 nan 8.240 nan 0.000 0.489 367 V N 1.377 121.285 119.914 -0.011 0.000 2.795 367 V HA 0.084 4.204 4.120 -0.000 0.000 0.243 367 V C 2.336 178.387 176.094 -0.071 0.000 1.069 367 V CA 1.600 63.884 62.300 -0.027 0.000 1.089 367 V CB 0.202 32.013 31.823 -0.021 0.000 0.756 367 V HN 0.643 nan 8.190 nan 0.000 0.471 368 T N -5.018 109.465 114.554 -0.118 0.000 3.092 368 T HA 0.391 4.741 4.350 -0.000 0.000 0.273 368 T C 1.392 175.980 174.700 -0.186 0.000 0.898 368 T CA 1.019 63.044 62.100 -0.126 0.000 0.868 368 T CB 1.121 69.927 68.868 -0.104 0.000 1.228 368 T HN 0.886 nan 8.240 nan 0.000 0.555 369 G N 1.496 110.119 108.800 -0.294 0.000 2.176 369 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 369 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 369 G C -0.028 174.626 174.900 -0.409 0.000 0.986 369 G CA 0.120 44.925 45.100 -0.490 0.000 0.643 369 G HN 0.729 nan 8.290 nan 0.000 0.522 370 Q N 0.212 119.867 119.800 -0.241 0.000 2.308 370 Q HA 0.751 5.091 4.340 -0.000 0.000 0.207 370 Q C 0.263 176.183 176.000 -0.134 0.000 1.035 370 Q CA 0.131 55.850 55.803 -0.139 0.000 1.008 370 Q CB 1.016 29.695 28.738 -0.099 0.000 1.168 370 Q HN 0.278 nan 8.270 nan 0.000 0.565 371 S N -1.278 114.393 115.700 -0.049 0.000 2.841 371 S HA 0.343 4.813 4.470 -0.000 0.000 0.318 371 S C -1.593 173.137 174.600 0.216 0.000 1.127 371 S CA -0.878 57.324 58.200 0.004 0.000 0.883 371 S CB 0.682 64.031 63.200 0.248 0.000 1.271 371 S HN 0.603 nan 8.310 nan 0.000 0.567 372 W N 4.167 125.634 121.300 0.277 0.000 2.368 372 W HA 0.258 4.917 4.660 -0.000 0.000 0.316 372 W C -2.826 173.788 176.519 0.159 0.000 1.375 372 W CA -1.640 55.861 57.345 0.259 0.000 1.261 372 W CB 0.222 29.841 29.460 0.265 0.000 1.298 372 W HN 0.340 nan 8.180 nan 0.000 0.539 373 P HA 0.047 nan 4.420 nan 0.000 0.274 373 P C 0.284 177.439 177.300 -0.243 0.000 1.237 373 P CA 0.232 63.259 63.100 -0.121 0.000 0.793 373 P CB 0.792 32.451 31.700 -0.068 0.000 0.977 374 E N 0.209 120.347 120.200 -0.103 0.000 2.268 374 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 374 E C 1.565 178.097 176.600 -0.114 0.000 0.995 374 E CA 1.248 57.596 56.400 -0.087 0.000 0.836 374 E CB -0.084 29.602 29.700 -0.024 0.000 0.763 374 E HN 0.504 nan 8.360 nan 0.000 0.491 375 S N 0.301 115.948 115.700 -0.089 0.000 2.453 375 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 375 S C 1.912 176.451 174.600 -0.102 0.000 1.005 375 S CA 0.469 58.664 58.200 -0.007 0.000 0.949 375 S CB -0.075 63.194 63.200 0.113 0.000 0.774 375 S HN 0.172 nan 8.310 nan 0.000 0.510 376 L N 0.241 121.219 121.223 -0.409 0.000 2.298 376 L HA 0.278 4.618 4.340 -0.000 0.000 0.209 376 L C 2.221 178.726 176.870 -0.608 0.000 1.084 376 L CA 0.352 54.717 54.840 -0.792 0.000 0.816 376 L CB -0.354 40.800 42.059 -1.507 0.000 0.967 376 L HN 0.255 nan 8.230 nan 0.000 0.460 377 I N 0.026 120.303 120.570 -0.488 0.000 2.248 377 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 377 I C 2.727 178.813 176.117 -0.052 0.000 1.107 377 I CA 1.423 62.682 61.300 -0.069 0.000 1.373 377 I CB -0.254 37.755 38.000 0.016 0.000 1.055 377 I HN 0.212 nan 8.210 nan 0.000 0.418 378 R N 1.101 121.543 120.500 -0.095 0.000 2.073 378 R HA -0.129 4.210 4.340 -0.000 0.000 0.229 378 R C 2.339 178.590 176.300 -0.082 0.000 1.120 378 R CA 1.320 57.386 56.100 -0.056 0.000 0.967 378 R CB -0.131 30.145 30.300 -0.039 0.000 0.862 378 R HN 0.173 nan 8.270 nan 0.000 0.436 379 K N -0.579 119.731 120.400 -0.149 0.000 2.025 379 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 379 K C 1.632 178.091 176.600 -0.234 0.000 1.049 379 K CA 1.934 58.101 56.287 -0.201 0.000 0.933 379 K CB -0.029 32.288 32.500 -0.305 0.000 0.714 379 K HN 0.400 nan 8.250 nan 0.000 0.438 380 T N -3.764 110.639 114.554 -0.252 0.000 3.044 380 T HA 0.171 4.521 4.350 -0.000 0.000 0.255 380 T C 1.347 175.805 174.700 -0.404 0.000 1.073 380 T CA 0.689 62.615 62.100 -0.290 0.000 1.125 380 T CB 0.250 68.944 68.868 -0.289 0.000 0.908 380 T HN 0.400 nan 8.240 nan 0.000 0.480 381 G N 0.837 109.539 108.800 -0.163 0.000 2.136 381 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.242 381 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.242 381 G C -0.389 174.601 174.900 0.150 0.000 0.989 381 G CA -0.013 45.073 45.100 -0.024 0.000 0.682 381 G HN 0.573 nan 8.290 nan 0.000 0.522 382 Y N 2.093 122.499 120.300 0.177 0.000 2.369 382 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 382 Y C 1.316 177.365 175.900 0.248 0.000 0.961 382 Y CA -1.099 57.100 58.100 0.165 0.000 1.186 382 Y CB 0.521 39.058 38.460 0.128 0.000 1.139 382 Y HN 0.308 nan 8.280 nan 0.000 0.494 383 T N -0.507 114.216 114.554 0.281 0.000 2.856 383 T HA 0.075 4.425 4.350 -0.000 0.000 0.306 383 T C 1.319 176.070 174.700 0.085 0.000 1.062 383 T CA -0.692 61.533 62.100 0.208 0.000 1.083 383 T CB 0.954 69.891 68.868 0.114 0.000 0.984 383 T HN 0.531 nan 8.240 nan 0.000 0.542 384 L N 0.627 121.902 121.223 0.087 0.000 2.129 384 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 384 L C 2.575 179.348 176.870 -0.162 0.000 1.087 384 L CA 1.836 56.601 54.840 -0.124 0.000 0.757 384 L CB -1.132 40.902 42.059 -0.042 0.000 0.896 384 L HN 0.885 nan 8.230 nan 0.000 0.434 385 E N -0.585 119.572 120.200 -0.071 0.000 2.058 385 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 385 E C 2.401 178.933 176.600 -0.112 0.000 0.997 385 E CA 1.559 57.914 56.400 -0.076 0.000 0.801 385 E CB -0.308 29.376 29.700 -0.028 0.000 0.746 385 E HN 0.674 nan 8.360 nan 0.000 0.450 386 S N -0.531 115.104 115.700 -0.108 0.000 2.461 386 S HA -0.020 4.449 4.470 -0.000 0.000 0.228 386 S C 1.939 176.386 174.600 -0.256 0.000 1.005 386 S CA 0.587 58.703 58.200 -0.139 0.000 0.942 386 S CB -0.353 62.792 63.200 -0.092 0.000 0.776 386 S HN 0.298 nan 8.310 nan 0.000 0.514 387 L N 0.636 121.664 121.223 -0.325 0.000 2.478 387 L HA 0.152 4.492 4.340 -0.000 0.000 0.223 387 L C 2.632 179.292 176.870 -0.351 0.000 1.140 387 L CA 0.679 55.270 54.840 -0.416 0.000 0.842 387 L CB -0.510 41.220 42.059 -0.549 0.000 0.953 387 L HN 0.324 nan 8.230 nan 0.000 0.452 388 K N 0.999 121.239 120.400 -0.266 0.000 2.044 388 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 388 K C -0.400 176.091 176.600 -0.182 0.000 1.049 388 K CA 1.615 57.774 56.287 -0.213 0.000 0.927 388 K CB -0.693 31.717 32.500 -0.150 0.000 0.713 388 K HN 0.146 nan 8.250 nan 0.000 0.443 389 P HA -0.233 nan 4.420 nan 0.000 0.214 389 P C 1.549 178.730 177.300 -0.199 0.000 1.169 389 P CA 1.313 64.358 63.100 -0.092 0.000 0.908 389 P CB -0.098 31.605 31.700 0.006 0.000 0.791 390 C N -1.454 117.522 119.300 -0.540 0.000 2.440 390 C HA -0.020 4.440 4.460 -0.000 0.000 0.278 390 C C 2.503 177.261 174.990 -0.386 0.000 1.295 390 C CA 0.364 58.804 59.018 -0.964 0.000 1.738 390 C CB -2.006 24.910 27.740 -1.372 0.000 1.987 390 C HN 0.099 nan 8.230 nan 0.000 0.492 391 L N 0.584 121.632 121.223 -0.291 0.000 2.156 391 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 391 L C 2.329 179.167 176.870 -0.054 0.000 1.095 391 L CA 1.839 56.577 54.840 -0.169 0.000 0.770 391 L CB -0.737 41.172 42.059 -0.250 0.000 0.914 391 L HN 0.193 nan 8.230 nan 0.000 0.439 392 M N -0.339 119.224 119.600 -0.062 0.000 2.163 392 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 392 M C 1.990 178.329 176.300 0.065 0.000 1.071 392 M CA 1.897 57.211 55.300 0.023 0.000 1.093 392 M CB -1.541 31.055 32.600 -0.006 0.000 1.285 392 M HN 0.288 nan 8.290 nan 0.000 0.420 393 D N -0.119 120.294 120.400 0.021 0.000 2.178 393 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 393 D C 2.088 178.487 176.300 0.165 0.000 0.980 393 D CA 0.941 54.958 54.000 0.028 0.000 0.842 393 D CB -0.201 40.551 40.800 -0.079 0.000 0.948 393 D HN 0.229 nan 8.370 nan 0.000 0.472 394 L N 0.128 121.475 121.223 0.208 0.000 2.179 394 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 394 L C 2.196 179.224 176.870 0.264 0.000 1.096 394 L CA 1.457 56.448 54.840 0.253 0.000 0.779 394 L CB -0.438 41.699 42.059 0.130 0.000 0.922 394 L HN 0.126 nan 8.230 nan 0.000 0.443 395 H N -1.480 117.665 119.070 0.125 0.000 2.353 395 H HA -0.217 4.338 4.556 -0.000 0.000 0.300 395 H C 2.130 177.548 175.328 0.150 0.000 1.090 395 H CA 1.621 57.762 56.048 0.155 0.000 1.327 395 H CB 0.456 30.261 29.762 0.072 0.000 1.383 395 H HN 0.371 nan 8.280 nan 0.000 0.508 396 Q N -0.175 119.668 119.800 0.070 0.000 2.079 396 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 396 Q C 2.296 178.346 176.000 0.083 0.000 0.974 396 Q CA 2.102 57.899 55.803 -0.010 0.000 0.840 396 Q CB 0.040 28.780 28.738 0.004 0.000 0.898 396 Q HN 0.356 nan 8.270 nan 0.000 0.430 397 T N -0.206 114.448 114.554 0.166 0.000 2.833 397 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 397 T C 1.136 175.957 174.700 0.202 0.000 1.054 397 T CA 1.223 63.430 62.100 0.178 0.000 1.135 397 T CB -0.390 68.593 68.868 0.192 0.000 0.869 397 T HN 0.343 nan 8.240 nan 0.000 0.466 398 Y N 1.784 122.125 120.300 0.068 0.000 2.153 398 Y HA 0.067 4.616 4.550 -0.000 0.000 0.289 398 Y C 2.027 177.985 175.900 0.096 0.000 1.127 398 Y CA 0.434 58.597 58.100 0.106 0.000 1.131 398 Y CB -0.968 37.593 38.460 0.168 0.000 0.995 398 Y HN 0.145 nan 8.280 nan 0.000 0.505 399 L N -0.020 121.230 121.223 0.045 0.000 2.051 399 L HA -0.289 4.051 4.340 -0.000 0.000 0.214 399 L C 2.019 178.902 176.870 0.022 0.000 1.076 399 L CA 2.052 56.853 54.840 -0.065 0.000 0.758 399 L CB -0.469 41.505 42.059 -0.142 0.000 0.890 399 L HN 0.060 nan 8.230 nan 0.000 0.433 400 K N -0.795 119.653 120.400 0.081 0.000 2.374 400 K HA 0.186 4.505 4.320 -0.000 0.000 0.196 400 K C 1.888 178.586 176.600 0.163 0.000 1.023 400 K CA 0.365 56.714 56.287 0.103 0.000 1.103 400 K CB 0.310 32.874 32.500 0.108 0.000 0.848 400 K HN 0.197 nan 8.250 nan 0.000 0.528 401 A N 2.144 125.073 122.820 0.182 0.000 1.933 401 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 401 A C -0.699 177.004 177.584 0.199 0.000 1.175 401 A CA 1.114 53.273 52.037 0.203 0.000 0.628 401 A CB -0.991 18.179 19.000 0.284 0.000 0.814 401 A HN 0.137 nan 8.150 nan 0.000 0.444 402 P HA -0.014 nan 4.420 nan 0.000 0.229 402 P C 1.039 178.406 177.300 0.111 0.000 1.160 402 P CA 0.962 64.139 63.100 0.128 0.000 0.777 402 P CB 0.157 31.912 31.700 0.093 0.000 0.814 403 Q N -2.568 117.299 119.800 0.113 0.000 2.396 403 Q HA 0.048 4.387 4.340 -0.000 0.000 0.209 403 Q C 0.504 176.559 176.000 0.092 0.000 0.906 403 Q CA 0.042 55.895 55.803 0.082 0.000 0.927 403 Q CB -0.559 28.211 28.738 0.053 0.000 1.069 403 Q HN 0.330 nan 8.270 nan 0.000 0.523 404 H N -0.663 118.440 119.070 0.054 0.000 3.016 404 H HA 0.060 4.616 4.556 -0.000 0.000 0.345 404 H C 0.991 176.348 175.328 0.048 0.000 1.066 404 H CA 0.540 56.618 56.048 0.050 0.000 1.390 404 H CB 0.978 30.775 29.762 0.058 0.000 1.344 404 H HN 0.245 nan 8.280 nan 0.000 0.605 405 A N 3.509 126.258 122.820 -0.118 0.000 2.125 405 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 405 A C 0.609 178.278 177.584 0.141 0.000 1.156 405 A CA 1.004 53.043 52.037 0.002 0.000 0.671 405 A CB -0.025 18.932 19.000 -0.071 0.000 0.794 405 A HN 0.701 nan 8.150 nan 0.000 0.459 406 Q N -0.918 119.080 119.800 0.331 0.000 2.316 406 Q HA 0.514 4.854 4.340 -0.000 0.000 0.264 406 Q C 0.073 176.186 176.000 0.188 0.000 0.987 406 Q CA -0.228 55.725 55.803 0.250 0.000 0.852 406 Q CB 1.697 30.591 28.738 0.261 0.000 1.287 406 Q HN 0.270 nan 8.270 nan 0.000 0.448 407 Q N 0.339 120.222 119.800 0.139 0.000 2.140 407 Q HA 0.213 4.553 4.340 -0.000 0.000 0.227 407 Q C 0.586 176.658 176.000 0.120 0.000 0.798 407 Q CA 0.121 56.001 55.803 0.129 0.000 0.987 407 Q CB 1.005 29.814 28.738 0.119 0.000 1.161 407 Q HN 0.555 nan 8.270 nan 0.000 0.480 408 S N 0.859 116.624 115.700 0.107 0.000 2.419 408 S HA -0.019 4.451 4.470 -0.000 0.000 0.233 408 S C 1.887 176.556 174.600 0.115 0.000 1.016 408 S CA 0.793 59.053 58.200 0.099 0.000 0.974 408 S CB 0.074 63.325 63.200 0.086 0.000 0.786 408 S HN 0.289 nan 8.310 nan 0.000 0.492 409 I N 1.055 121.701 120.570 0.126 0.000 2.235 409 I HA -0.100 4.070 4.170 -0.000 0.000 0.241 409 I C 2.601 178.934 176.117 0.360 0.000 1.085 409 I CA 0.899 62.320 61.300 0.202 0.000 1.378 409 I CB -0.186 37.847 38.000 0.055 0.000 1.076 409 I HN 0.121 nan 8.210 nan 0.000 0.415 410 R N 0.628 121.333 120.500 0.341 0.000 2.103 410 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 410 R C 2.154 178.573 176.300 0.198 0.000 1.142 410 R CA 1.398 57.692 56.100 0.324 0.000 0.960 410 R CB -0.426 30.026 30.300 0.253 0.000 0.858 410 R HN 0.400 nan 8.270 nan 0.000 0.439 411 E N 0.802 121.098 120.200 0.159 0.000 2.051 411 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 411 E C 1.814 178.476 176.600 0.103 0.000 0.991 411 E CA 0.912 57.379 56.400 0.112 0.000 0.799 411 E CB -0.246 29.509 29.700 0.091 0.000 0.748 411 E HN 0.282 nan 8.360 nan 0.000 0.449 412 K N -0.049 120.420 120.400 0.116 0.000 2.074 412 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 412 K C 1.330 177.885 176.600 -0.075 0.000 1.048 412 K CA 1.259 57.553 56.287 0.011 0.000 0.926 412 K CB -0.081 32.410 32.500 -0.016 0.000 0.713 412 K HN 0.162 nan 8.250 nan 0.000 0.444 413 Y N 0.046 120.324 120.300 -0.038 0.000 2.485 413 Y HA 0.135 4.685 4.550 -0.000 0.000 0.260 413 Y C 1.449 177.324 175.900 -0.041 0.000 1.173 413 Y CA 0.026 58.071 58.100 -0.092 0.000 1.252 413 Y CB 0.690 39.062 38.460 -0.145 0.000 1.123 413 Y HN -0.033 nan 8.280 nan 0.000 0.524 414 K N 0.082 120.539 120.400 0.095 0.000 2.243 414 K HA -0.058 4.261 4.320 -0.000 0.000 0.201 414 K C 0.816 177.453 176.600 0.062 0.000 1.051 414 K CA 0.077 56.400 56.287 0.061 0.000 0.970 414 K CB 0.030 32.560 32.500 0.050 0.000 0.755 414 K HN 0.232 nan 8.250 nan 0.000 0.465 415 N N 0.918 119.661 118.700 0.072 0.000 2.265 415 N HA -0.116 4.624 4.740 -0.000 0.000 0.231 415 N C 1.005 176.529 175.510 0.023 0.000 1.266 415 N CA 0.476 53.558 53.050 0.053 0.000 0.862 415 N CB 0.701 39.237 38.487 0.082 0.000 1.100 415 N HN 0.113 nan 8.380 nan 0.000 0.439 416 S N 2.113 117.789 115.700 -0.041 0.000 2.406 416 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 416 S C 1.639 176.084 174.600 -0.259 0.000 1.020 416 S CA 1.104 59.242 58.200 -0.104 0.000 0.965 416 S CB -0.143 63.001 63.200 -0.093 0.000 0.798 416 S HN 0.780 nan 8.310 nan 0.000 0.488 417 K N 0.295 120.535 120.400 -0.267 0.000 2.360 417 K HA -0.078 4.242 4.320 -0.000 0.000 0.201 417 K C 0.403 176.593 176.600 -0.685 0.000 1.046 417 K CA 1.219 57.221 56.287 -0.475 0.000 0.945 417 K CB -0.517 31.720 32.500 -0.438 0.000 0.750 417 K HN 0.538 nan 8.250 nan 0.000 0.464 418 Y N 0.679 120.842 120.300 -0.230 0.000 2.720 418 Y HA 0.253 4.803 4.550 -0.000 0.000 0.268 418 Y C -0.430 175.507 175.900 0.062 0.000 1.142 418 Y CA -0.739 57.330 58.100 -0.052 0.000 1.193 418 Y CB -0.118 38.298 38.460 -0.074 0.000 1.176 418 Y HN 0.177 nan 8.280 nan 0.000 0.542 419 H N -1.030 118.094 119.070 0.090 0.000 2.822 419 H HA -0.210 4.346 4.556 -0.000 0.000 0.295 419 H C 1.639 177.013 175.328 0.077 0.000 1.151 419 H CA 0.904 56.990 56.048 0.063 0.000 1.151 419 H CB -1.505 28.289 29.762 0.053 0.000 1.343 419 H HN 0.691 nan 8.280 nan 0.000 0.382 420 G N -0.035 108.851 108.800 0.143 0.000 2.283 420 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.280 420 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.280 420 G C 1.228 176.168 174.900 0.067 0.000 1.029 420 G CA 1.389 46.547 45.100 0.096 0.000 0.840 420 G HN 0.898 nan 8.290 nan 0.000 0.505 421 V N -1.802 118.167 119.914 0.092 0.000 2.867 421 V HA -0.092 4.028 4.120 -0.000 0.000 0.260 421 V C 2.620 178.585 176.094 -0.216 0.000 1.099 421 V CA 2.488 64.786 62.300 -0.003 0.000 1.122 421 V CB -0.610 31.246 31.823 0.054 0.000 0.708 421 V HN 1.023 nan 8.190 nan 0.000 0.490 422 S N 0.746 116.256 115.700 -0.317 0.000 2.414 422 S HA 0.053 4.523 4.470 -0.000 0.000 0.227 422 S C 1.866 176.366 174.600 -0.168 0.000 1.022 422 S CA 1.194 59.073 58.200 -0.535 0.000 0.958 422 S CB -0.706 62.247 63.200 -0.412 0.000 0.797 422 S HN 0.555 nan 8.310 nan 0.000 0.493 423 L N 0.602 121.786 121.223 -0.064 0.000 2.353 423 L HA 0.033 4.373 4.340 -0.000 0.000 0.220 423 L C 0.566 177.441 176.870 0.008 0.000 1.133 423 L CA 0.089 54.924 54.840 -0.007 0.000 0.798 423 L CB -0.698 41.367 42.059 0.010 0.000 0.922 423 L HN 0.247 nan 8.230 nan 0.000 0.445 424 L N -0.463 120.768 121.223 0.014 0.000 2.461 424 L HA -0.045 4.295 4.340 -0.000 0.000 0.259 424 L C 0.389 177.284 176.870 0.043 0.000 1.248 424 L CA 0.706 55.574 54.840 0.047 0.000 0.823 424 L CB -0.286 41.825 42.059 0.086 0.000 1.111 424 L HN 0.021 nan 8.230 nan 0.000 0.516 425 N N 0.570 119.287 118.700 0.029 0.000 2.446 425 N HA 0.407 5.147 4.740 -0.000 0.000 0.265 425 N C -2.519 172.937 175.510 -0.090 0.000 0.975 425 N CA -1.315 51.716 53.050 -0.033 0.000 0.928 425 N CB 1.100 39.580 38.487 -0.012 0.000 1.160 425 N HN 0.319 nan 8.380 nan 0.000 0.495 426 P HA 0.137 nan 4.420 nan 0.000 0.268 426 P C -2.579 174.654 177.300 -0.111 0.000 1.208 426 P CA -0.741 62.043 63.100 -0.526 0.000 0.777 426 P CB -0.254 30.881 31.700 -0.942 0.000 0.875 427 P HA 0.103 nan 4.420 nan 0.000 0.270 427 P C 0.871 178.271 177.300 0.167 0.000 1.223 427 P CA 0.093 63.274 63.100 0.136 0.000 0.785 427 P CB 0.536 32.345 31.700 0.182 0.000 0.923 428 E N -0.525 119.754 120.200 0.132 0.000 2.112 428 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 428 E C 0.591 177.323 176.600 0.219 0.000 0.979 428 E CA 1.163 57.635 56.400 0.120 0.000 0.814 428 E CB 0.077 29.819 29.700 0.070 0.000 0.762 428 E HN 0.654 nan 8.360 nan 0.000 0.460 429 T N -3.497 111.152 114.554 0.159 0.000 2.812 429 T HA 0.492 4.842 4.350 -0.000 0.000 0.294 429 T C 0.254 174.842 174.700 -0.188 0.000 1.159 429 T CA -0.837 61.314 62.100 0.085 0.000 1.008 429 T CB 1.175 70.074 68.868 0.051 0.000 1.289 429 T HN -0.024 nan 8.240 nan 0.000 0.514 430 L N -0.041 121.004 121.223 -0.297 0.000 3.039 430 L HA 0.437 4.776 4.340 -0.000 0.000 0.269 430 L C 0.517 177.179 176.870 -0.347 0.000 1.169 430 L CA -0.417 54.105 54.840 -0.529 0.000 0.986 430 L CB -0.040 41.713 42.059 -0.509 0.000 1.377 430 L HN 0.828 nan 8.230 nan 0.000 0.575 431 N N 1.421 120.025 118.700 -0.161 0.000 2.780 431 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 431 N C -0.318 175.153 175.510 -0.064 0.000 1.102 431 N CA 0.487 53.494 53.050 -0.071 0.000 0.697 431 N CB -1.404 37.070 38.487 -0.022 0.000 1.028 431 N HN 0.289 nan 8.380 nan 0.000 0.554 432 L N 0.000 121.171 121.223 -0.086 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 432 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502