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 2uzb_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.152 176.094 0.097 0.000 1.182 175 V CA 0.000 62.353 62.300 0.089 0.000 1.235 175 V CB 0.000 31.855 31.823 0.053 0.000 1.184 176 P HA 0.241 nan 4.420 nan 0.000 0.273 176 P C -0.032 177.346 177.300 0.130 0.000 1.248 176 P CA 0.413 63.573 63.100 0.100 0.000 0.817 176 P CB 0.951 32.667 31.700 0.027 0.000 0.995 177 D N -2.703 117.790 120.400 0.154 0.000 2.454 177 D HA 0.053 4.696 4.640 0.005 0.000 0.214 177 D C 0.666 176.879 176.300 -0.145 0.000 1.088 177 D CA 0.662 54.656 54.000 -0.010 0.000 0.855 177 D CB -0.191 40.554 40.800 -0.091 0.000 1.025 177 D HN 0.390 nan 8.370 nan 0.000 0.502 178 Y N -0.626 119.709 120.300 0.057 0.000 2.636 178 Y HA 0.224 4.777 4.550 0.004 0.000 0.260 178 Y C 1.638 177.601 175.900 0.104 0.000 1.177 178 Y CA -0.429 57.706 58.100 0.058 0.000 1.209 178 Y CB -0.070 38.400 38.460 0.017 0.000 1.166 178 Y HN 0.016 nan 8.280 nan 0.000 0.531 179 H N 1.093 120.243 119.070 0.133 0.000 2.314 179 H HA -0.260 4.299 4.556 0.005 0.000 0.288 179 H C 1.863 177.267 175.328 0.127 0.000 1.091 179 H CA 2.502 58.613 56.048 0.106 0.000 1.155 179 H CB 0.469 30.270 29.762 0.064 0.000 1.362 179 H HN 0.168 nan 8.280 nan 0.000 0.530 180 E N 0.320 120.705 120.200 0.308 0.000 2.085 180 E HA -0.169 4.184 4.350 0.005 0.000 0.194 180 E C 2.044 178.781 176.600 0.228 0.000 0.994 180 E CA 1.097 57.625 56.400 0.213 0.000 0.801 180 E CB -0.375 29.381 29.700 0.094 0.000 0.743 180 E HN 0.614 nan 8.360 nan 0.000 0.453 181 D N 0.324 120.846 120.400 0.202 0.000 2.117 181 D HA -0.085 4.558 4.640 0.005 0.000 0.197 181 D C 2.170 178.603 176.300 0.222 0.000 0.987 181 D CA 0.665 54.785 54.000 0.200 0.000 0.829 181 D CB -0.072 40.857 40.800 0.216 0.000 0.961 181 D HN 0.206 nan 8.370 nan 0.000 0.460 182 I N 0.093 120.795 120.570 0.219 0.000 2.233 182 I HA -0.251 3.922 4.170 0.005 0.000 0.243 182 I C 2.432 178.656 176.117 0.178 0.000 1.093 182 I CA 0.891 62.300 61.300 0.181 0.000 1.380 182 I CB -0.301 37.758 38.000 0.100 0.000 1.067 182 I HN 0.029 nan 8.210 nan 0.000 0.413 183 H N 0.898 120.035 119.070 0.111 0.000 2.289 183 H HA -0.205 4.353 4.556 0.004 0.000 0.296 183 H C 2.244 177.669 175.328 0.161 0.000 1.091 183 H CA 2.606 58.724 56.048 0.117 0.000 1.274 183 H CB -0.215 29.655 29.762 0.180 0.000 1.364 183 H HN 0.150 nan 8.280 nan 0.000 0.490 184 T N -0.318 114.383 114.554 0.245 0.000 2.720 184 T HA -0.232 4.121 4.350 0.005 0.000 0.268 184 T C 1.617 176.394 174.700 0.128 0.000 1.037 184 T CA 1.561 63.767 62.100 0.176 0.000 1.144 184 T CB -0.723 68.262 68.868 0.194 0.000 0.864 184 T HN 0.481 nan 8.240 nan 0.000 0.444 185 Y N 1.727 122.051 120.300 0.041 0.000 2.181 185 Y HA -0.028 4.524 4.550 0.004 0.000 0.288 185 Y C 1.963 177.865 175.900 0.004 0.000 1.146 185 Y CA 0.980 59.095 58.100 0.024 0.000 1.164 185 Y CB -0.502 37.971 38.460 0.021 0.000 0.982 185 Y HN 0.130 nan 8.280 nan 0.000 0.515 186 L N -0.393 120.734 121.223 -0.161 0.000 2.093 186 L HA -0.185 4.158 4.340 0.005 0.000 0.208 186 L C 2.643 179.493 176.870 -0.033 0.000 1.085 186 L CA 1.052 55.744 54.840 -0.247 0.000 0.755 186 L CB -0.586 41.238 42.059 -0.391 0.000 0.904 186 L HN 0.169 nan 8.230 nan 0.000 0.435 187 R N 0.622 121.132 120.500 0.016 0.000 2.080 187 R HA -0.186 4.157 4.340 0.005 0.000 0.236 187 R C 2.048 178.343 176.300 -0.007 0.000 1.137 187 R CA 1.439 57.564 56.100 0.043 0.000 0.943 187 R CB -0.589 29.705 30.300 -0.010 0.000 0.846 187 R HN 0.482 nan 8.270 nan 0.000 0.431 188 E N 0.054 120.226 120.200 -0.046 0.000 2.085 188 E HA -0.216 4.137 4.350 0.005 0.000 0.194 188 E C 1.924 178.464 176.600 -0.100 0.000 0.994 188 E CA 1.473 57.843 56.400 -0.050 0.000 0.801 188 E CB -0.126 29.560 29.700 -0.024 0.000 0.743 188 E HN 0.051 nan 8.360 nan 0.000 0.453 189 M N 0.878 120.342 119.600 -0.228 0.000 2.175 189 M HA -0.152 4.331 4.480 0.005 0.000 0.264 189 M C 1.890 178.131 176.300 -0.099 0.000 1.063 189 M CA 1.571 56.720 55.300 -0.251 0.000 1.119 189 M CB 0.012 32.313 32.600 -0.497 0.000 1.377 189 M HN 0.106 nan 8.290 nan 0.000 0.415 190 E N -1.516 118.664 120.200 -0.032 0.000 2.274 190 E HA -0.097 4.256 4.350 0.005 0.000 0.194 190 E C 1.510 178.124 176.600 0.024 0.000 0.996 190 E CA 1.323 57.744 56.400 0.035 0.000 0.840 190 E CB -0.498 29.272 29.700 0.116 0.000 0.772 190 E HN 0.356 nan 8.360 nan 0.000 0.491 191 V N 1.863 121.783 119.914 0.010 0.000 2.453 191 V HA -0.191 3.932 4.120 0.005 0.000 0.247 191 V C 2.209 178.307 176.094 0.007 0.000 1.048 191 V CA 1.907 64.215 62.300 0.013 0.000 1.049 191 V CB -0.460 31.372 31.823 0.014 0.000 0.672 191 V HN 0.254 nan 8.190 nan 0.000 0.457 192 K N -0.534 119.863 120.400 -0.005 0.000 2.155 192 K HA -0.057 4.266 4.320 0.005 0.000 0.203 192 K C 1.932 178.531 176.600 -0.001 0.000 1.052 192 K CA 1.442 57.726 56.287 -0.005 0.000 0.948 192 K CB -0.356 32.136 32.500 -0.013 0.000 0.728 192 K HN 0.414 nan 8.250 nan 0.000 0.448 193 C N 1.544 120.845 119.300 0.002 0.000 2.697 193 C HA 0.168 4.631 4.460 0.005 0.000 0.267 193 C C 0.833 175.841 174.990 0.030 0.000 1.278 193 C CA -0.632 58.394 59.018 0.013 0.000 1.708 193 C CB -0.523 27.227 27.740 0.016 0.000 1.860 193 C HN 0.247 nan 8.230 nan 0.000 0.589 194 K N 2.386 122.805 120.400 0.031 0.000 2.530 194 K HA 0.044 4.367 4.320 0.005 0.000 0.280 194 K C -2.316 174.308 176.600 0.040 0.000 1.004 194 K CA -0.179 56.132 56.287 0.041 0.000 1.071 194 K CB 0.196 32.717 32.500 0.033 0.000 0.876 194 K HN 0.229 nan 8.250 nan 0.000 0.487 195 P HA 0.123 nan 4.420 nan 0.000 0.276 195 P C -0.878 176.478 177.300 0.094 0.000 1.244 195 P CA -0.483 62.654 63.100 0.061 0.000 0.801 195 P CB 0.391 32.143 31.700 0.088 0.000 1.006 196 K N 1.037 121.505 120.400 0.114 0.000 2.322 196 K HA 0.169 4.492 4.320 0.005 0.000 0.283 196 K C 0.691 177.386 176.600 0.159 0.000 1.042 196 K CA -0.596 55.760 56.287 0.115 0.000 0.958 196 K CB 0.365 32.915 32.500 0.083 0.000 0.984 196 K HN 0.016 nan 8.250 nan 0.000 0.473 197 V N 3.370 123.319 119.914 0.059 0.000 2.233 197 V HA -0.286 3.837 4.120 0.005 0.000 0.252 197 V C 1.831 177.893 176.094 -0.054 0.000 1.063 197 V CA 2.475 64.774 62.300 -0.002 0.000 1.032 197 V CB -0.679 31.115 31.823 -0.049 0.000 0.645 197 V HN 1.114 nan 8.190 nan 0.000 0.446 198 G N -1.714 107.057 108.800 -0.049 0.000 3.605 198 G HA2 0.098 4.061 3.960 0.005 0.000 0.277 198 G HA3 0.098 4.061 3.960 0.005 0.000 0.277 198 G C 0.855 175.684 174.900 -0.118 0.000 1.093 198 G CA 0.303 45.333 45.100 -0.117 0.000 0.821 198 G HN 0.692 nan 8.290 nan 0.000 0.532 199 Y N -0.810 119.481 120.300 -0.016 0.000 2.283 199 Y HA -0.208 4.345 4.550 0.005 0.000 0.285 199 Y C 2.203 178.099 175.900 -0.008 0.000 1.176 199 Y CA 1.477 59.569 58.100 -0.013 0.000 1.229 199 Y CB -0.358 38.097 38.460 -0.009 0.000 0.975 199 Y HN 0.236 nan 8.280 nan 0.000 0.537 200 M N 1.398 120.643 119.600 -0.592 0.000 2.099 200 M HA -0.072 4.411 4.480 0.005 0.000 0.262 200 M C 1.936 178.162 176.300 -0.123 0.000 1.067 200 M CA 1.714 56.804 55.300 -0.350 0.000 1.124 200 M CB -0.441 31.903 32.600 -0.427 0.000 1.353 200 M HN 0.215 nan 8.290 nan 0.000 0.410 201 K N -0.518 119.809 120.400 -0.123 0.000 2.228 201 K HA -0.228 4.095 4.320 0.005 0.000 0.205 201 K C 1.501 178.085 176.600 -0.027 0.000 1.045 201 K CA 1.477 57.725 56.287 -0.064 0.000 0.931 201 K CB -0.230 32.232 32.500 -0.063 0.000 0.727 201 K HN 0.143 nan 8.250 nan 0.000 0.458 202 K N 0.645 121.043 120.400 -0.003 0.000 2.397 202 K HA 0.042 4.365 4.320 0.005 0.000 0.202 202 K C -0.377 176.246 176.600 0.040 0.000 1.022 202 K CA 0.080 56.379 56.287 0.020 0.000 1.141 202 K CB 0.598 33.115 32.500 0.029 0.000 0.857 202 K HN -0.094 nan 8.250 nan 0.000 0.514 203 Q N 1.167 120.994 119.800 0.046 0.000 2.398 203 Q HA 0.167 4.510 4.340 0.005 0.000 0.251 203 Q C -1.901 174.120 176.000 0.035 0.000 0.999 203 Q CA -1.968 53.873 55.803 0.062 0.000 0.874 203 Q CB 1.491 30.293 28.738 0.106 0.000 1.215 203 Q HN 0.114 nan 8.270 nan 0.000 0.470 204 P HA -0.154 nan 4.420 nan 0.000 0.215 204 P C 0.529 177.840 177.300 0.019 0.000 1.153 204 P CA 1.254 64.365 63.100 0.018 0.000 0.853 204 P CB 0.578 32.287 31.700 0.015 0.000 0.788 205 D N -0.771 119.646 120.400 0.028 0.000 2.392 205 D HA 0.100 4.743 4.640 0.005 0.000 0.206 205 D C 0.972 177.292 176.300 0.032 0.000 1.046 205 D CA -0.026 53.990 54.000 0.027 0.000 0.865 205 D CB 0.119 40.937 40.800 0.030 0.000 0.969 205 D HN 0.238 nan 8.370 nan 0.000 0.509 206 I N -2.053 118.543 120.570 0.044 0.000 2.957 206 I HA 0.665 4.838 4.170 0.005 0.000 0.310 206 I C -0.396 175.745 176.117 0.039 0.000 1.063 206 I CA -0.811 60.519 61.300 0.050 0.000 1.033 206 I CB 2.282 40.329 38.000 0.078 0.000 1.230 206 I HN -0.181 nan 8.210 nan 0.000 0.447 207 T N -1.391 113.184 114.554 0.035 0.000 2.883 207 T HA 0.372 4.725 4.350 0.005 0.000 0.296 207 T C 0.378 175.089 174.700 0.018 0.000 1.117 207 T CA -0.868 61.239 62.100 0.011 0.000 1.006 207 T CB 1.497 70.368 68.868 0.006 0.000 1.191 207 T HN 0.635 nan 8.240 nan 0.000 0.508 208 N N 0.822 119.518 118.700 -0.007 0.000 2.137 208 N HA -0.146 4.597 4.740 0.005 0.000 0.190 208 N C 1.961 177.494 175.510 0.039 0.000 1.017 208 N CA 1.600 54.654 53.050 0.007 0.000 0.859 208 N CB -0.534 37.944 38.487 -0.015 0.000 1.002 208 N HN 0.654 nan 8.380 nan 0.000 0.428 209 S N 0.739 116.456 115.700 0.028 0.000 2.368 209 S HA -0.024 4.449 4.470 0.005 0.000 0.225 209 S C 1.979 176.610 174.600 0.052 0.000 1.030 209 S CA 0.889 59.111 58.200 0.037 0.000 0.999 209 S CB -0.002 63.208 63.200 0.017 0.000 0.844 209 S HN 0.214 nan 8.310 nan 0.000 0.459 210 M N 0.533 120.161 119.600 0.047 0.000 2.156 210 M HA 0.001 4.484 4.480 0.005 0.000 0.264 210 M C 2.450 178.795 176.300 0.076 0.000 1.067 210 M CA 1.219 56.552 55.300 0.054 0.000 1.131 210 M CB -0.420 32.208 32.600 0.047 0.000 1.368 210 M HN 0.279 nan 8.290 nan 0.000 0.416 211 R N 0.939 121.493 120.500 0.089 0.000 2.096 211 R HA -0.204 4.139 4.340 0.005 0.000 0.240 211 R C 2.160 178.528 176.300 0.113 0.000 1.139 211 R CA 2.038 58.206 56.100 0.113 0.000 0.952 211 R CB -0.377 29.998 30.300 0.126 0.000 0.854 211 R HN 0.383 nan 8.270 nan 0.000 0.436 212 A N 0.876 123.761 122.820 0.109 0.000 1.908 212 A HA -0.172 4.151 4.320 0.005 0.000 0.218 212 A C 2.188 179.851 177.584 0.131 0.000 1.181 212 A CA 1.606 53.717 52.037 0.124 0.000 0.627 212 A CB -0.514 18.579 19.000 0.154 0.000 0.818 212 A HN 0.392 nan 8.150 nan 0.000 0.445 213 I N -0.925 119.716 120.570 0.119 0.000 2.226 213 I HA -0.238 3.935 4.170 0.005 0.000 0.245 213 I C 2.398 178.617 176.117 0.171 0.000 1.100 213 I CA 1.218 62.593 61.300 0.124 0.000 1.374 213 I CB -0.194 37.852 38.000 0.076 0.000 1.057 213 I HN 0.435 nan 8.210 nan 0.000 0.413 214 L N 0.020 121.339 121.223 0.160 0.000 2.017 214 L HA -0.155 4.188 4.340 0.005 0.000 0.208 214 L C 2.403 179.440 176.870 0.279 0.000 1.073 214 L CA 1.788 56.769 54.840 0.235 0.000 0.745 214 L CB -0.449 41.714 42.059 0.173 0.000 0.894 214 L HN -0.023 nan 8.230 nan 0.000 0.432 215 V N -0.108 119.910 119.914 0.173 0.000 2.295 215 V HA -0.321 3.802 4.120 0.005 0.000 0.246 215 V C 2.290 178.446 176.094 0.103 0.000 1.049 215 V CA 2.122 64.488 62.300 0.110 0.000 1.024 215 V CB -0.755 31.103 31.823 0.059 0.000 0.648 215 V HN 0.592 nan 8.190 nan 0.000 0.447 216 D N -1.535 118.941 120.400 0.126 0.000 2.178 216 D HA -0.258 4.385 4.640 0.005 0.000 0.201 216 D C 1.868 178.270 176.300 0.169 0.000 0.980 216 D CA 1.319 55.390 54.000 0.118 0.000 0.842 216 D CB -0.171 40.703 40.800 0.123 0.000 0.948 216 D HN 0.574 nan 8.370 nan 0.000 0.472 217 W N 0.840 122.169 121.300 0.049 0.000 2.381 217 W HA -0.068 4.595 4.660 0.005 0.000 0.301 217 W C 1.628 178.188 176.519 0.067 0.000 1.205 217 W CA 1.029 58.409 57.345 0.057 0.000 1.285 217 W CB -0.458 29.038 29.460 0.059 0.000 1.133 217 W HN 0.005 nan 8.180 nan 0.000 0.521 218 L N -0.111 121.087 121.223 -0.043 0.000 2.043 218 L HA -0.301 4.042 4.340 0.005 0.000 0.212 218 L C 2.371 179.131 176.870 -0.184 0.000 1.075 218 L CA 1.608 56.313 54.840 -0.225 0.000 0.752 218 L CB -1.367 40.662 42.059 -0.050 0.000 0.891 218 L HN -0.131 nan 8.230 nan 0.000 0.432 219 V N -0.182 119.685 119.914 -0.078 0.000 2.252 219 V HA -0.348 3.775 4.120 0.005 0.000 0.249 219 V C 2.406 178.465 176.094 -0.058 0.000 1.056 219 V CA 2.100 64.375 62.300 -0.042 0.000 1.022 219 V CB -0.509 31.316 31.823 0.004 0.000 0.641 219 V HN 0.461 nan 8.190 nan 0.000 0.445 220 E N -0.394 119.762 120.200 -0.074 0.000 2.070 220 E HA -0.222 4.131 4.350 0.005 0.000 0.197 220 E C 2.215 178.727 176.600 -0.146 0.000 1.004 220 E CA 1.791 58.141 56.400 -0.083 0.000 0.805 220 E CB -0.242 29.431 29.700 -0.044 0.000 0.744 220 E HN 0.442 nan 8.360 nan 0.000 0.451 221 V N 0.441 120.170 119.914 -0.308 0.000 2.343 221 V HA -0.225 3.898 4.120 0.005 0.000 0.247 221 V C 2.296 178.375 176.094 -0.025 0.000 1.051 221 V CA 1.933 64.102 62.300 -0.218 0.000 1.036 221 V CB -0.973 30.581 31.823 -0.448 0.000 0.654 221 V HN 0.460 nan 8.190 nan 0.000 0.451 222 G N -0.396 108.374 108.800 -0.050 0.000 2.469 222 G HA2 -0.257 3.706 3.960 0.005 0.000 0.219 222 G HA3 -0.257 3.706 3.960 0.005 0.000 0.219 222 G C 1.482 176.404 174.900 0.036 0.000 1.150 222 G CA 0.900 46.011 45.100 0.019 0.000 0.763 222 G HN 0.512 nan 8.290 nan 0.000 0.561 223 E N 0.350 120.553 120.200 0.004 0.000 2.047 223 E HA -0.121 4.232 4.350 0.005 0.000 0.191 223 E C 2.364 178.945 176.600 -0.032 0.000 0.987 223 E CA 1.313 57.713 56.400 -0.001 0.000 0.799 223 E CB -0.268 29.427 29.700 -0.008 0.000 0.752 223 E HN 0.568 nan 8.360 nan 0.000 0.449 224 E N 0.112 120.269 120.200 -0.072 0.000 2.110 224 E HA -0.173 4.180 4.350 0.005 0.000 0.193 224 E C 1.099 177.506 176.600 -0.322 0.000 0.988 224 E CA 1.149 57.428 56.400 -0.202 0.000 0.804 224 E CB -0.161 29.385 29.700 -0.257 0.000 0.745 224 E HN 0.303 nan 8.360 nan 0.000 0.458 225 Y N 0.024 120.290 120.300 -0.056 0.000 2.485 225 Y HA 0.315 4.868 4.550 0.005 0.000 0.260 225 Y C -0.229 175.656 175.900 -0.025 0.000 1.173 225 Y CA -0.244 57.821 58.100 -0.058 0.000 1.252 225 Y CB 0.364 38.761 38.460 -0.105 0.000 1.123 225 Y HN -0.188 nan 8.280 nan 0.000 0.524 226 K N 1.346 121.794 120.400 0.081 0.000 3.730 226 K HA -0.201 4.122 4.320 0.005 0.000 0.276 226 K C -0.946 175.711 176.600 0.095 0.000 0.904 226 K CA 0.214 56.540 56.287 0.065 0.000 0.741 226 K CB -1.484 31.037 32.500 0.035 0.000 1.542 226 K HN 0.364 nan 8.250 nan 0.000 0.446 227 L N 1.262 122.547 121.223 0.104 0.000 2.360 227 L HA 0.247 4.590 4.340 0.005 0.000 0.271 227 L C 1.098 178.027 176.870 0.098 0.000 1.057 227 L CA -1.120 53.782 54.840 0.105 0.000 0.803 227 L CB 1.034 43.157 42.059 0.106 0.000 1.207 227 L HN 0.207 nan 8.230 nan 0.000 0.445 228 Q N 1.177 121.035 119.800 0.097 0.000 2.392 228 Q HA 0.037 4.380 4.340 0.005 0.000 0.262 228 Q C 0.489 176.564 176.000 0.124 0.000 1.003 228 Q CA -0.118 55.748 55.803 0.104 0.000 0.888 228 Q CB 0.511 29.301 28.738 0.087 0.000 1.260 228 Q HN 0.472 nan 8.270 nan 0.000 0.435 229 N N 1.739 120.533 118.700 0.158 0.000 2.149 229 N HA -0.206 4.537 4.740 0.005 0.000 0.188 229 N C 1.441 177.105 175.510 0.257 0.000 1.019 229 N CA 1.160 54.336 53.050 0.210 0.000 0.857 229 N CB 0.005 38.649 38.487 0.262 0.000 0.997 229 N HN 0.582 nan 8.380 nan 0.000 0.426 230 E N 0.630 120.926 120.200 0.159 0.000 2.049 230 E HA -0.161 4.192 4.350 0.005 0.000 0.198 230 E C 1.539 178.211 176.600 0.121 0.000 1.007 230 E CA 1.966 58.437 56.400 0.119 0.000 0.809 230 E CB -0.554 29.186 29.700 0.067 0.000 0.749 230 E HN 0.299 nan 8.360 nan 0.000 0.450 231 T N 1.403 116.017 114.554 0.099 0.000 2.685 231 T HA -0.229 4.124 4.350 0.005 0.000 0.268 231 T C 1.786 176.489 174.700 0.005 0.000 1.034 231 T CA 1.458 63.595 62.100 0.063 0.000 1.149 231 T CB -0.421 68.495 68.868 0.080 0.000 0.860 231 T HN 0.210 nan 8.240 nan 0.000 0.449 232 L N -0.242 121.000 121.223 0.033 0.000 2.056 232 L HA -0.154 4.189 4.340 0.005 0.000 0.207 232 L C 2.486 179.300 176.870 -0.093 0.000 1.078 232 L CA 1.867 56.687 54.840 -0.035 0.000 0.749 232 L CB -0.349 41.693 42.059 -0.029 0.000 0.901 232 L HN 0.348 nan 8.230 nan 0.000 0.433 233 H N -0.419 118.616 119.070 -0.058 0.000 2.353 233 H HA -0.164 4.395 4.556 0.005 0.000 0.300 233 H C 2.239 177.471 175.328 -0.159 0.000 1.090 233 H CA 1.900 57.905 56.048 -0.071 0.000 1.327 233 H CB -0.075 29.667 29.762 -0.033 0.000 1.383 233 H HN 0.251 nan 8.280 nan 0.000 0.508 234 L N -0.380 120.769 121.223 -0.123 0.000 2.027 234 L HA -0.171 4.172 4.340 0.005 0.000 0.206 234 L C 2.714 179.054 176.870 -0.883 0.000 1.074 234 L CA 0.926 55.470 54.840 -0.494 0.000 0.745 234 L CB -0.512 41.275 42.059 -0.452 0.000 0.898 234 L HN 0.347 nan 8.230 nan 0.000 0.433 235 A N -0.408 122.083 122.820 -0.547 0.000 1.917 235 A HA -0.189 4.134 4.320 0.005 0.000 0.219 235 A C 2.293 179.729 177.584 -0.246 0.000 1.182 235 A CA 2.072 53.867 52.037 -0.404 0.000 0.633 235 A CB -0.895 17.998 19.000 -0.178 0.000 0.819 235 A HN 0.235 nan 8.150 nan 0.000 0.448 236 V N 1.041 120.849 119.914 -0.176 0.000 2.427 236 V HA -0.258 3.865 4.120 0.005 0.000 0.248 236 V C 2.486 178.554 176.094 -0.043 0.000 1.051 236 V CA 1.993 64.247 62.300 -0.077 0.000 1.048 236 V CB -1.012 30.767 31.823 -0.073 0.000 0.666 236 V HN 0.763 nan 8.190 nan 0.000 0.456 237 N N 0.034 118.681 118.700 -0.088 0.000 2.036 237 N HA -0.236 4.507 4.740 0.005 0.000 0.195 237 N C 1.990 177.571 175.510 0.118 0.000 1.037 237 N CA 2.110 55.163 53.050 0.003 0.000 0.855 237 N CB -0.188 38.298 38.487 -0.002 0.000 1.033 237 N HN 0.495 nan 8.380 nan 0.000 0.423 238 Y N 1.175 121.455 120.300 -0.034 0.000 2.200 238 Y HA -0.020 4.533 4.550 0.005 0.000 0.290 238 Y C 2.482 178.367 175.900 -0.025 0.000 1.137 238 Y CA 0.173 58.242 58.100 -0.050 0.000 1.163 238 Y CB -0.936 37.466 38.460 -0.097 0.000 0.988 238 Y HN 0.055 nan 8.280 nan 0.000 0.518 239 I N 0.218 120.854 120.570 0.111 0.000 2.127 239 I HA -0.307 3.866 4.170 0.005 0.000 0.241 239 I C 2.192 178.337 176.117 0.047 0.000 1.075 239 I CA 1.755 63.096 61.300 0.069 0.000 1.334 239 I CB -0.427 37.599 38.000 0.044 0.000 1.040 239 I HN 0.134 nan 8.210 nan 0.000 0.405 240 D N 0.573 120.989 120.400 0.027 0.000 2.104 240 D HA -0.184 4.459 4.640 0.005 0.000 0.194 240 D C 2.375 178.548 176.300 -0.211 0.000 0.994 240 D CA 1.378 55.338 54.000 -0.066 0.000 0.830 240 D CB -0.230 40.630 40.800 0.100 0.000 0.959 240 D HN 0.298 nan 8.370 nan 0.000 0.452 241 R N -0.232 120.241 120.500 -0.045 0.000 2.083 241 R HA -0.146 4.197 4.340 0.005 0.000 0.237 241 R C 2.351 178.609 176.300 -0.070 0.000 1.137 241 R CA 1.004 57.075 56.100 -0.048 0.000 0.951 241 R CB -0.529 29.788 30.300 0.028 0.000 0.851 241 R HN 0.160 nan 8.270 nan 0.000 0.434 242 F N 1.269 121.131 119.950 -0.147 0.000 2.095 242 F HA -0.165 4.365 4.527 0.005 0.000 0.298 242 F C 1.733 177.413 175.800 -0.200 0.000 1.104 242 F CA 1.477 59.390 58.000 -0.145 0.000 1.232 242 F CB -0.085 38.853 39.000 -0.104 0.000 0.987 242 F HN -0.061 nan 8.300 nan 0.000 0.475 243 L N -0.622 120.519 121.223 -0.136 0.000 2.551 243 L HA -0.126 4.217 4.340 0.005 0.000 0.228 243 L C 2.004 178.546 176.870 -0.546 0.000 1.153 243 L CA 0.658 55.298 54.840 -0.333 0.000 0.851 243 L CB -0.663 41.184 42.059 -0.352 0.000 0.959 243 L HN 0.084 nan 8.230 nan 0.000 0.451 244 S N -1.184 114.200 115.700 -0.526 0.000 2.496 244 S HA -0.020 4.453 4.470 0.005 0.000 0.224 244 S C 1.889 176.381 174.600 -0.180 0.000 0.996 244 S CA 0.793 58.822 58.200 -0.286 0.000 0.927 244 S CB 0.256 63.344 63.200 -0.187 0.000 0.774 244 S HN 0.424 nan 8.310 nan 0.000 0.524 245 S N 0.383 115.924 115.700 -0.265 0.000 2.539 245 S HA 0.369 4.842 4.470 0.005 0.000 0.226 245 S C 0.366 174.797 174.600 -0.281 0.000 1.054 245 S CA 0.033 58.086 58.200 -0.245 0.000 0.910 245 S CB 0.289 63.328 63.200 -0.268 0.000 0.818 245 S HN 0.259 nan 8.310 nan 0.000 0.490 246 M N 1.580 120.939 119.600 -0.402 0.000 2.456 246 M HA 0.506 4.989 4.480 0.005 0.000 0.324 246 M C -0.663 175.529 176.300 -0.179 0.000 1.124 246 M CA -0.265 54.821 55.300 -0.357 0.000 0.959 246 M CB 1.460 33.658 32.600 -0.669 0.000 1.692 246 M HN -0.145 nan 8.290 nan 0.000 0.444 247 S N 1.402 117.050 115.700 -0.088 0.000 2.537 247 S HA 0.683 5.156 4.470 0.005 0.000 0.275 247 S C -0.300 174.312 174.600 0.020 0.000 1.272 247 S CA -0.559 57.633 58.200 -0.014 0.000 1.050 247 S CB 1.108 64.306 63.200 -0.003 0.000 0.961 247 S HN 0.489 nan 8.310 nan 0.000 0.496 248 V N 3.888 123.838 119.914 0.060 0.000 2.962 248 V HA 0.480 4.603 4.120 0.005 0.000 0.313 248 V C -0.473 175.661 176.094 0.068 0.000 1.099 248 V CA -0.850 61.500 62.300 0.083 0.000 0.971 248 V CB 2.053 33.960 31.823 0.140 0.000 1.028 248 V HN 0.718 nan 8.190 nan 0.000 0.430 249 L N 3.245 124.505 121.223 0.061 0.000 2.399 249 L HA 0.461 4.804 4.340 0.005 0.000 0.266 249 L C 1.854 178.758 176.870 0.056 0.000 1.114 249 L CA -0.456 54.415 54.840 0.052 0.000 0.804 249 L CB 1.169 43.254 42.059 0.044 0.000 1.146 249 L HN 0.839 nan 8.230 nan 0.000 0.451 250 R N 1.424 121.952 120.500 0.045 0.000 2.117 250 R HA -0.138 4.205 4.340 0.005 0.000 0.243 250 R C 1.532 177.859 176.300 0.046 0.000 1.143 250 R CA 1.673 57.798 56.100 0.041 0.000 0.968 250 R CB -0.732 29.584 30.300 0.026 0.000 0.863 250 R HN 0.829 nan 8.270 nan 0.000 0.444 251 G N 0.989 109.819 108.800 0.051 0.000 2.443 251 G HA2 -0.144 3.819 3.960 0.005 0.000 0.219 251 G HA3 -0.144 3.819 3.960 0.005 0.000 0.219 251 G C 1.276 176.270 174.900 0.158 0.000 1.131 251 G CA 0.208 45.349 45.100 0.068 0.000 0.775 251 G HN 0.157 nan 8.290 nan 0.000 0.547 252 K N -0.153 120.321 120.400 0.124 0.000 2.393 252 K HA 0.231 4.554 4.320 0.005 0.000 0.193 252 K C 2.051 178.677 176.600 0.043 0.000 1.026 252 K CA -0.306 56.043 56.287 0.104 0.000 1.064 252 K CB 0.034 32.568 32.500 0.056 0.000 0.833 252 K HN 0.288 nan 8.250 nan 0.000 0.521 253 L N 2.045 123.308 121.223 0.067 0.000 2.042 253 L HA -0.195 4.148 4.340 0.005 0.000 0.210 253 L C 2.308 179.194 176.870 0.027 0.000 1.076 253 L CA 1.954 56.824 54.840 0.050 0.000 0.749 253 L CB -0.563 41.532 42.059 0.061 0.000 0.893 253 L HN 0.242 nan 8.230 nan 0.000 0.432 254 Q N -1.292 118.544 119.800 0.061 0.000 2.224 254 Q HA -0.200 4.144 4.340 0.005 0.000 0.203 254 Q C 2.165 178.158 176.000 -0.013 0.000 0.970 254 Q CA 1.384 57.213 55.803 0.043 0.000 0.865 254 Q CB -0.166 28.570 28.738 -0.004 0.000 0.922 254 Q HN 0.532 nan 8.270 nan 0.000 0.445 255 L N -0.356 120.679 121.223 -0.314 0.000 2.275 255 L HA -0.083 4.260 4.340 0.005 0.000 0.215 255 L C 1.770 178.422 176.870 -0.364 0.000 1.119 255 L CA 1.044 55.455 54.840 -0.715 0.000 0.790 255 L CB -0.028 41.310 42.059 -1.202 0.000 0.919 255 L HN 0.058 nan 8.230 nan 0.000 0.443 256 V N -0.415 119.348 119.914 -0.252 0.000 2.407 256 V HA -0.045 4.078 4.120 0.005 0.000 0.245 256 V C 2.563 178.541 176.094 -0.194 0.000 1.041 256 V CA 1.448 63.568 62.300 -0.300 0.000 1.040 256 V CB -1.207 30.460 31.823 -0.260 0.000 0.671 256 V HN 0.571 nan 8.190 nan 0.000 0.455 257 G N 0.063 108.837 108.800 -0.043 0.000 2.446 257 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 257 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 257 G C 1.691 176.642 174.900 0.085 0.000 1.168 257 G CA 1.701 46.850 45.100 0.082 0.000 0.771 257 G HN 0.456 nan 8.290 nan 0.000 0.551 258 T N 1.822 116.448 114.554 0.119 0.000 2.622 258 T HA -0.069 4.284 4.350 0.005 0.000 0.266 258 T C 2.803 177.378 174.700 -0.208 0.000 1.047 258 T CA 1.873 64.014 62.100 0.069 0.000 1.159 258 T CB -0.531 68.411 68.868 0.124 0.000 0.863 258 T HN 0.380 nan 8.240 nan 0.000 0.422 259 A N 1.210 123.895 122.820 -0.226 0.000 1.972 259 A HA 0.221 4.544 4.320 0.005 0.000 0.219 259 A C 2.597 180.042 177.584 -0.231 0.000 1.169 259 A CA 1.718 53.587 52.037 -0.279 0.000 0.635 259 A CB -0.964 17.874 19.000 -0.270 0.000 0.810 259 A HN 0.518 nan 8.150 nan 0.000 0.446 260 A N -1.004 121.716 122.820 -0.166 0.000 1.898 260 A HA -0.075 4.248 4.320 0.005 0.000 0.216 260 A C 2.152 179.717 177.584 -0.033 0.000 1.181 260 A CA 2.019 54.036 52.037 -0.033 0.000 0.620 260 A CB -0.417 18.567 19.000 -0.027 0.000 0.819 260 A HN 0.509 nan 8.150 nan 0.000 0.442 261 M N -1.011 118.521 119.600 -0.114 0.000 2.254 261 M HA 0.022 4.505 4.480 0.005 0.000 0.265 261 M C 1.789 177.964 176.300 -0.208 0.000 1.066 261 M CA 1.114 56.353 55.300 -0.102 0.000 1.123 261 M CB -0.327 32.263 32.600 -0.016 0.000 1.388 261 M HN 0.361 nan 8.290 nan 0.000 0.425 262 L N -0.329 120.572 121.223 -0.537 0.000 2.093 262 L HA -0.101 4.242 4.340 0.005 0.000 0.208 262 L C 1.869 178.633 176.870 -0.176 0.000 1.085 262 L CA 1.846 56.299 54.840 -0.645 0.000 0.755 262 L CB -0.632 40.932 42.059 -0.824 0.000 0.904 262 L HN 0.371 nan 8.230 nan 0.000 0.435 263 L N -0.838 120.332 121.223 -0.088 0.000 2.072 263 L HA -0.093 4.250 4.340 0.005 0.000 0.205 263 L C 2.612 179.611 176.870 0.215 0.000 1.079 263 L CA 1.036 55.906 54.840 0.050 0.000 0.752 263 L CB -0.815 41.256 42.059 0.019 0.000 0.906 263 L HN 0.340 nan 8.230 nan 0.000 0.436 264 A N -1.022 121.937 122.820 0.232 0.000 2.015 264 A HA -0.163 4.160 4.320 0.005 0.000 0.219 264 A C 2.494 180.195 177.584 0.194 0.000 1.163 264 A CA 1.819 53.981 52.037 0.208 0.000 0.646 264 A CB -0.425 18.541 19.000 -0.056 0.000 0.806 264 A HN 0.335 nan 8.150 nan 0.000 0.448 265 S N -0.297 115.487 115.700 0.141 0.000 2.345 265 S HA -0.140 4.333 4.470 0.005 0.000 0.220 265 S C 1.992 176.678 174.600 0.143 0.000 1.031 265 S CA 1.644 59.936 58.200 0.152 0.000 0.996 265 S CB -0.227 63.096 63.200 0.204 0.000 0.882 265 S HN 0.647 nan 8.310 nan 0.000 0.445 266 K N -0.009 120.473 120.400 0.137 0.000 2.103 266 K HA -0.118 4.205 4.320 0.005 0.000 0.207 266 K C 1.850 178.544 176.600 0.157 0.000 1.048 266 K CA 1.453 57.814 56.287 0.123 0.000 0.930 266 K CB -0.294 32.268 32.500 0.104 0.000 0.716 266 K HN 0.339 nan 8.250 nan 0.000 0.444 267 F N 1.603 121.592 119.950 0.065 0.000 2.163 267 F HA -0.149 4.381 4.527 0.005 0.000 0.297 267 F C 2.206 178.034 175.800 0.047 0.000 1.094 267 F CA 1.528 59.569 58.000 0.068 0.000 1.290 267 F CB 0.205 39.279 39.000 0.123 0.000 1.017 267 F HN -0.068 nan 8.300 nan 0.000 0.483 268 E N -0.236 120.041 120.200 0.130 0.000 2.372 268 E HA 0.063 4.416 4.350 0.005 0.000 0.201 268 E C 0.200 176.788 176.600 -0.020 0.000 0.938 268 E CA 0.108 56.519 56.400 0.019 0.000 0.944 268 E CB 0.028 29.832 29.700 0.173 0.000 0.937 268 E HN 0.178 nan 8.360 nan 0.000 0.495 269 E N 0.344 120.553 120.200 0.014 0.000 2.313 269 E HA 0.153 4.506 4.350 0.005 0.000 0.272 269 E C 1.158 177.709 176.600 -0.082 0.000 1.038 269 E CA -0.207 56.193 56.400 0.000 0.000 0.863 269 E CB 1.291 31.027 29.700 0.060 0.000 1.060 269 E HN 0.180 nan 8.360 nan 0.000 0.402 270 I N 0.681 121.165 120.570 -0.142 0.000 2.233 270 I HA -0.216 3.957 4.170 0.005 0.000 0.243 270 I C 0.333 176.112 176.117 -0.564 0.000 1.093 270 I CA 1.184 62.265 61.300 -0.366 0.000 1.380 270 I CB 0.033 37.779 38.000 -0.424 0.000 1.067 270 I HN 0.358 nan 8.210 nan 0.000 0.413 271 Y N 2.028 122.342 120.300 0.022 0.000 2.837 271 Y HA 0.346 4.899 4.550 0.005 0.000 0.356 271 Y C -2.217 173.707 175.900 0.039 0.000 1.035 271 Y CA -3.520 54.597 58.100 0.028 0.000 1.165 271 Y CB -0.367 38.108 38.460 0.025 0.000 1.147 271 Y HN -0.016 nan 8.280 nan 0.000 0.628 272 P HA 0.063 nan 4.420 nan 0.000 0.265 272 P C -2.442 174.935 177.300 0.128 0.000 1.193 272 P CA -0.955 62.233 63.100 0.145 0.000 0.765 272 P CB 0.570 32.353 31.700 0.139 0.000 0.823 273 P HA 0.061 nan 4.420 nan 0.000 0.267 273 P C 0.148 177.460 177.300 0.019 0.000 1.201 273 P CA 0.421 63.421 63.100 -0.168 0.000 0.775 273 P CB 0.400 31.600 31.700 -0.833 0.000 0.854 274 E N 0.104 120.298 120.200 -0.011 0.000 2.371 274 E HA 0.038 4.391 4.350 0.005 0.000 0.257 274 E C 1.236 177.951 176.600 0.193 0.000 1.134 274 E CA -0.594 55.863 56.400 0.094 0.000 0.919 274 E CB 0.398 30.136 29.700 0.063 0.000 1.025 274 E HN 0.078 nan 8.360 nan 0.000 0.438 275 V N 1.669 121.723 119.914 0.233 0.000 2.392 275 V HA -0.313 3.810 4.120 0.005 0.000 0.249 275 V C 1.911 178.160 176.094 0.258 0.000 1.059 275 V CA 2.382 64.856 62.300 0.290 0.000 1.051 275 V CB -0.787 31.128 31.823 0.153 0.000 0.658 275 V HN 0.822 nan 8.190 nan 0.000 0.455 276 A N -0.275 122.642 122.820 0.162 0.000 2.015 276 A HA -0.168 4.155 4.320 0.005 0.000 0.219 276 A C 2.132 179.817 177.584 0.168 0.000 1.163 276 A CA 1.409 53.536 52.037 0.149 0.000 0.646 276 A CB -0.357 18.706 19.000 0.104 0.000 0.806 276 A HN 0.668 nan 8.150 nan 0.000 0.448 277 E N -1.278 118.976 120.200 0.091 0.000 2.285 277 E HA -0.085 4.268 4.350 0.005 0.000 0.194 277 E C 1.301 177.883 176.600 -0.031 0.000 0.997 277 E CA 0.646 57.070 56.400 0.040 0.000 0.845 277 E CB -0.210 29.393 29.700 -0.162 0.000 0.782 277 E HN 0.694 nan 8.360 nan 0.000 0.491 278 F N 0.748 120.735 119.950 0.061 0.000 2.149 278 F HA -0.133 4.397 4.527 0.005 0.000 0.294 278 F C 2.376 178.280 175.800 0.174 0.000 1.095 278 F CA 0.608 58.655 58.000 0.078 0.000 1.276 278 F CB -0.604 38.412 39.000 0.027 0.000 1.023 278 F HN -0.180 nan 8.300 nan 0.000 0.480 279 V N -0.376 119.747 119.914 0.348 0.000 2.324 279 V HA -0.368 3.755 4.120 0.005 0.000 0.250 279 V C 2.123 178.365 176.094 0.246 0.000 1.060 279 V CA 2.182 64.644 62.300 0.270 0.000 1.042 279 V CB -1.114 30.837 31.823 0.214 0.000 0.650 279 V HN 0.456 nan 8.190 nan 0.000 0.450 280 Y N 2.051 122.447 120.300 0.160 0.000 2.165 280 Y HA -0.230 4.323 4.550 0.005 0.000 0.286 280 Y C 2.039 178.053 175.900 0.190 0.000 1.155 280 Y CA 2.074 60.261 58.100 0.145 0.000 1.164 280 Y CB -0.256 38.278 38.460 0.123 0.000 0.978 280 Y HN 0.419 nan 8.280 nan 0.000 0.513 281 I N -1.119 119.497 120.570 0.077 0.000 3.684 281 I HA 0.074 4.247 4.170 0.005 0.000 0.304 281 I C 1.830 178.121 176.117 0.289 0.000 1.278 281 I CA 1.167 62.512 61.300 0.075 0.000 1.272 281 I CB -1.164 37.014 38.000 0.297 0.000 1.029 281 I HN 0.240 nan 8.210 nan 0.000 0.458 282 T N -3.658 111.033 114.554 0.228 0.000 3.081 282 T HA 0.114 4.467 4.350 0.005 0.000 0.250 282 T C 0.722 175.398 174.700 -0.041 0.000 1.100 282 T CA 0.452 62.635 62.100 0.138 0.000 1.038 282 T CB -0.550 68.444 68.868 0.210 0.000 0.962 282 T HN 0.332 nan 8.240 nan 0.000 0.516 283 D N 1.393 121.743 120.400 -0.084 0.000 2.835 283 D HA -0.151 4.492 4.640 0.005 0.000 0.230 283 D C -0.092 176.165 176.300 -0.070 0.000 1.130 283 D CA 0.976 54.902 54.000 -0.122 0.000 0.738 283 D CB -1.727 39.002 40.800 -0.119 0.000 1.090 283 D HN 0.453 nan 8.370 nan 0.000 0.433 284 D N -2.201 118.187 120.400 -0.021 0.000 2.983 284 D HA -0.222 4.421 4.640 0.005 0.000 0.225 284 D C 1.076 177.313 176.300 -0.105 0.000 1.174 284 D CA 1.425 55.418 54.000 -0.011 0.000 0.831 284 D CB -1.064 39.745 40.800 0.015 0.000 1.104 284 D HN 0.524 nan 8.370 nan 0.000 0.421 285 T N -1.173 113.246 114.554 -0.226 0.000 2.721 285 T HA -0.186 4.167 4.350 0.005 0.000 0.268 285 T C 0.745 175.029 174.700 -0.693 0.000 1.038 285 T CA 1.504 63.282 62.100 -0.536 0.000 1.145 285 T CB -0.025 68.373 68.868 -0.782 0.000 0.858 285 T HN 0.335 nan 8.240 nan 0.000 0.459 286 Y N -0.252 120.054 120.300 0.010 0.000 2.634 286 Y HA 0.507 5.060 4.550 0.005 0.000 0.340 286 Y C 0.506 176.427 175.900 0.034 0.000 1.058 286 Y CA -1.789 56.321 58.100 0.017 0.000 1.081 286 Y CB 0.876 39.345 38.460 0.016 0.000 1.295 286 Y HN -0.140 nan 8.280 nan 0.000 0.487 287 T N -2.725 111.953 114.554 0.206 0.000 2.927 287 T HA 0.316 4.669 4.350 0.005 0.000 0.281 287 T C 0.927 175.700 174.700 0.122 0.000 0.998 287 T CA -0.784 61.394 62.100 0.130 0.000 1.019 287 T CB 1.589 70.511 68.868 0.090 0.000 1.061 287 T HN 0.718 nan 8.240 nan 0.000 0.518 288 K N 0.365 120.826 120.400 0.101 0.000 2.034 288 K HA -0.175 4.148 4.320 0.005 0.000 0.214 288 K C 2.318 178.955 176.600 0.061 0.000 1.051 288 K CA 1.721 58.060 56.287 0.088 0.000 0.931 288 K CB -0.155 32.391 32.500 0.077 0.000 0.715 288 K HN 0.614 nan 8.250 nan 0.000 0.446 289 K N 0.426 120.857 120.400 0.052 0.000 2.148 289 K HA -0.163 4.160 4.320 0.005 0.000 0.204 289 K C 2.122 178.734 176.600 0.020 0.000 1.050 289 K CA 1.327 57.633 56.287 0.032 0.000 0.942 289 K CB 0.092 32.609 32.500 0.028 0.000 0.724 289 K HN 0.267 nan 8.250 nan 0.000 0.446 290 Q N -0.092 119.728 119.800 0.033 0.000 2.084 290 Q HA -0.139 4.204 4.340 0.005 0.000 0.202 290 Q C 2.054 178.024 176.000 -0.049 0.000 0.978 290 Q CA 1.345 57.151 55.803 0.005 0.000 0.844 290 Q CB 0.103 28.871 28.738 0.051 0.000 0.898 290 Q HN 0.110 nan 8.270 nan 0.000 0.426 291 V N 0.502 120.398 119.914 -0.031 0.000 2.379 291 V HA -0.226 3.897 4.120 0.005 0.000 0.245 291 V C 2.078 178.132 176.094 -0.067 0.000 1.044 291 V CA 1.078 63.334 62.300 -0.073 0.000 1.036 291 V CB -0.317 31.493 31.823 -0.021 0.000 0.664 291 V HN 0.282 nan 8.190 nan 0.000 0.453 292 L N -0.018 121.191 121.223 -0.023 0.000 1.989 292 L HA -0.155 4.188 4.340 0.005 0.000 0.211 292 L C 2.594 179.461 176.870 -0.005 0.000 1.071 292 L CA 1.950 56.785 54.840 -0.009 0.000 0.749 292 L CB -1.153 40.915 42.059 0.015 0.000 0.890 292 L HN 0.268 nan 8.230 nan 0.000 0.431 293 R N -1.488 119.004 120.500 -0.014 0.000 2.105 293 R HA -0.219 4.124 4.340 0.005 0.000 0.239 293 R C 2.133 178.424 176.300 -0.016 0.000 1.135 293 R CA 1.656 57.745 56.100 -0.018 0.000 0.967 293 R CB -0.522 29.755 30.300 -0.038 0.000 0.861 293 R HN 0.270 nan 8.270 nan 0.000 0.442 294 M N 1.282 120.842 119.600 -0.067 0.000 2.175 294 M HA -0.136 4.347 4.480 0.005 0.000 0.264 294 M C 1.968 178.188 176.300 -0.133 0.000 1.063 294 M CA 1.642 56.872 55.300 -0.117 0.000 1.119 294 M CB -0.191 32.286 32.600 -0.205 0.000 1.377 294 M HN 0.062 nan 8.290 nan 0.000 0.415 295 E N -1.008 119.121 120.200 -0.117 0.000 2.058 295 E HA -0.305 4.048 4.350 0.005 0.000 0.194 295 E C 2.140 178.674 176.600 -0.110 0.000 0.997 295 E CA 1.514 57.831 56.400 -0.137 0.000 0.801 295 E CB -0.469 29.165 29.700 -0.110 0.000 0.746 295 E HN 0.677 nan 8.360 nan 0.000 0.450 296 H N 0.642 119.641 119.070 -0.118 0.000 2.289 296 H HA -0.200 4.360 4.556 0.005 0.000 0.294 296 H C 2.355 177.619 175.328 -0.106 0.000 1.095 296 H CA 1.922 57.911 56.048 -0.097 0.000 1.256 296 H CB -0.279 29.458 29.762 -0.042 0.000 1.359 296 H HN 0.247 nan 8.280 nan 0.000 0.487 297 L N 0.713 122.012 121.223 0.127 0.000 2.017 297 L HA -0.139 4.204 4.340 0.005 0.000 0.208 297 L C 2.761 179.684 176.870 0.087 0.000 1.073 297 L CA 1.311 56.233 54.840 0.136 0.000 0.745 297 L CB -0.962 41.188 42.059 0.153 0.000 0.894 297 L HN 0.106 nan 8.230 nan 0.000 0.432 298 V N -0.415 119.472 119.914 -0.046 0.000 2.343 298 V HA -0.317 3.806 4.120 0.005 0.000 0.247 298 V C 2.618 178.590 176.094 -0.204 0.000 1.051 298 V CA 1.993 64.232 62.300 -0.102 0.000 1.036 298 V CB -0.598 31.024 31.823 -0.335 0.000 0.654 298 V HN 0.436 nan 8.190 nan 0.000 0.451 299 L N -0.631 120.361 121.223 -0.385 0.000 2.012 299 L HA -0.223 4.120 4.340 0.005 0.000 0.210 299 L C 2.671 179.190 176.870 -0.586 0.000 1.073 299 L CA 1.799 56.202 54.840 -0.729 0.000 0.748 299 L CB -0.577 40.843 42.059 -1.066 0.000 0.891 299 L HN 0.285 nan 8.230 nan 0.000 0.431 300 K N -0.479 119.719 120.400 -0.337 0.000 2.009 300 K HA -0.174 4.149 4.320 0.005 0.000 0.210 300 K C 1.978 178.529 176.600 -0.081 0.000 1.049 300 K CA 1.541 57.743 56.287 -0.140 0.000 0.929 300 K CB -0.262 32.223 32.500 -0.025 0.000 0.714 300 K HN 0.117 nan 8.250 nan 0.000 0.440 301 V N 1.550 121.439 119.914 -0.041 0.000 2.515 301 V HA -0.172 3.951 4.120 0.005 0.000 0.250 301 V C 1.996 178.051 176.094 -0.064 0.000 1.058 301 V CA 1.374 63.645 62.300 -0.049 0.000 1.064 301 V CB -0.282 31.508 31.823 -0.055 0.000 0.675 301 V HN 0.283 nan 8.190 nan 0.000 0.461 302 L N 0.732 121.903 121.223 -0.088 0.000 2.554 302 L HA 0.028 4.371 4.340 0.005 0.000 0.226 302 L C 1.580 178.379 176.870 -0.119 0.000 1.137 302 L CA 0.905 55.668 54.840 -0.128 0.000 0.863 302 L CB -0.808 41.107 42.059 -0.240 0.000 0.985 302 L HN 0.689 nan 8.230 nan 0.000 0.451 303 T N -3.475 111.024 114.554 -0.092 0.000 3.799 303 T HA -0.357 3.996 4.350 0.005 0.000 0.358 303 T C 0.453 175.240 174.700 0.146 0.000 0.759 303 T CA 0.918 63.034 62.100 0.026 0.000 1.869 303 T CB -2.435 66.456 68.868 0.038 0.000 1.837 303 T HN 0.386 nan 8.240 nan 0.000 0.762 304 F N -1.323 118.543 119.950 -0.140 0.000 2.794 304 F HA -0.147 4.383 4.527 0.005 0.000 0.335 304 F C 0.586 176.285 175.800 -0.168 0.000 0.653 304 F CA 1.137 59.044 58.000 -0.154 0.000 1.266 304 F CB -1.596 37.341 39.000 -0.105 0.000 1.666 304 F HN 0.519 nan 8.300 nan 0.000 0.314 305 D N 2.275 122.644 120.400 -0.052 0.000 2.483 305 D HA 0.327 4.970 4.640 0.005 0.000 0.220 305 D C 1.192 177.361 176.300 -0.218 0.000 1.173 305 D CA 0.037 53.988 54.000 -0.082 0.000 0.964 305 D CB 0.318 41.092 40.800 -0.044 0.000 1.046 305 D HN 0.349 nan 8.370 nan 0.000 0.517 306 L N 0.340 121.380 121.223 -0.305 0.000 2.609 306 L HA 0.194 4.537 4.340 0.005 0.000 0.230 306 L C 1.464 177.977 176.870 -0.596 0.000 1.087 306 L CA 0.027 54.528 54.840 -0.566 0.000 0.874 306 L CB 0.255 41.903 42.059 -0.686 0.000 1.114 306 L HN 0.143 nan 8.230 nan 0.000 0.488 307 A N 1.657 124.206 122.820 -0.452 0.000 3.048 307 A HA 0.557 4.880 4.320 0.005 0.000 0.264 307 A C 0.764 178.326 177.584 -0.035 0.000 1.796 307 A CA -0.121 51.774 52.037 -0.237 0.000 1.445 307 A CB -0.827 18.263 19.000 0.150 0.000 1.074 307 A HN 0.231 nan 8.150 nan 0.000 0.621 308 A N 2.268 125.074 122.820 -0.023 0.000 2.371 308 A HA 0.645 4.968 4.320 0.005 0.000 0.257 308 A C -2.443 175.153 177.584 0.021 0.000 1.089 308 A CA -1.403 50.650 52.037 0.026 0.000 0.794 308 A CB -0.021 19.027 19.000 0.079 0.000 1.029 308 A HN 0.460 nan 8.150 nan 0.000 0.488 309 P HA 0.389 nan 4.420 nan 0.000 0.275 309 P C -0.179 177.160 177.300 0.066 0.000 1.228 309 P CA 0.011 63.109 63.100 -0.003 0.000 0.786 309 P CB 1.125 32.849 31.700 0.040 0.000 0.927 310 T N -2.651 111.925 114.554 0.037 0.000 2.901 310 T HA 0.307 4.660 4.350 0.005 0.000 0.293 310 T C 1.119 175.877 174.700 0.096 0.000 1.084 310 T CA -0.776 61.360 62.100 0.061 0.000 1.008 310 T CB 0.449 69.301 68.868 -0.026 0.000 1.170 310 T HN -0.018 nan 8.240 nan 0.000 0.509 311 V N 1.307 121.263 119.914 0.069 0.000 2.278 311 V HA -0.262 3.861 4.120 0.005 0.000 0.251 311 V C 2.669 178.698 176.094 -0.109 0.000 1.062 311 V CA 2.588 64.910 62.300 0.037 0.000 1.038 311 V CB -1.532 30.303 31.823 0.021 0.000 0.646 311 V HN 0.959 nan 8.190 nan 0.000 0.447 312 N N -0.149 118.328 118.700 -0.373 0.000 2.060 312 N HA -0.248 4.495 4.740 0.005 0.000 0.195 312 N C 1.973 177.315 175.510 -0.278 0.000 1.028 312 N CA 1.929 54.762 53.050 -0.362 0.000 0.861 312 N CB -0.239 37.974 38.487 -0.458 0.000 1.029 312 N HN 0.614 nan 8.380 nan 0.000 0.428 313 Q N -1.275 118.362 119.800 -0.272 0.000 2.170 313 Q HA -0.126 4.217 4.340 0.005 0.000 0.203 313 Q C 1.530 177.214 176.000 -0.526 0.000 0.976 313 Q CA 1.106 56.692 55.803 -0.363 0.000 0.858 313 Q CB -0.113 28.397 28.738 -0.380 0.000 0.907 313 Q HN 0.461 nan 8.270 nan 0.000 0.433 314 F N 0.322 120.046 119.950 -0.377 0.000 2.187 314 F HA -0.113 4.416 4.527 0.004 0.000 0.295 314 F C 2.069 177.305 175.800 -0.940 0.000 1.091 314 F CA 0.724 58.332 58.000 -0.654 0.000 1.308 314 F CB -0.252 38.397 39.000 -0.585 0.000 1.030 314 F HN -0.000 nan 8.300 nan 0.000 0.487 315 L N 0.020 120.946 121.223 -0.495 0.000 2.012 315 L HA -0.252 4.091 4.340 0.005 0.000 0.210 315 L C 2.752 178.864 176.870 -1.263 0.000 1.073 315 L CA 2.183 56.587 54.840 -0.726 0.000 0.748 315 L CB -1.268 40.502 42.059 -0.481 0.000 0.891 315 L HN 0.328 nan 8.230 nan 0.000 0.431 316 T N -3.497 110.568 114.554 -0.815 0.000 2.803 316 T HA -0.293 4.060 4.350 0.005 0.000 0.269 316 T C 1.753 176.227 174.700 -0.377 0.000 1.052 316 T CA 1.354 63.125 62.100 -0.548 0.000 1.136 316 T CB -0.272 68.483 68.868 -0.188 0.000 0.864 316 T HN 0.351 nan 8.240 nan 0.000 0.467 317 Q N -0.621 118.947 119.800 -0.386 0.000 2.046 317 Q HA -0.062 4.281 4.340 0.005 0.000 0.200 317 Q C 2.126 178.116 176.000 -0.018 0.000 0.975 317 Q CA 1.327 57.018 55.803 -0.187 0.000 0.836 317 Q CB -0.194 28.438 28.738 -0.177 0.000 0.896 317 Q HN 0.632 nan 8.270 nan 0.000 0.428 318 Y N -0.823 119.335 120.300 -0.237 0.000 2.274 318 Y HA -0.199 4.354 4.550 0.004 0.000 0.290 318 Y C 1.894 177.579 175.900 -0.358 0.000 1.145 318 Y CA 0.514 58.401 58.100 -0.356 0.000 1.203 318 Y CB -0.542 37.601 38.460 -0.528 0.000 0.984 318 Y HN 0.150 nan 8.280 nan 0.000 0.533 319 F N -0.690 119.157 119.950 -0.171 0.000 2.216 319 F HA -0.141 4.389 4.527 0.006 0.000 0.300 319 F C 2.141 178.011 175.800 0.116 0.000 1.085 319 F CA 0.362 58.322 58.000 -0.066 0.000 1.326 319 F CB -1.400 37.609 39.000 0.015 0.000 1.027 319 F HN 0.031 nan 8.300 nan 0.000 0.497 320 L N -0.756 120.661 121.223 0.323 0.000 2.447 320 L HA -0.220 4.123 4.340 0.005 0.000 0.225 320 L C 1.721 178.715 176.870 0.208 0.000 1.148 320 L CA 1.117 56.114 54.840 0.260 0.000 0.808 320 L CB -0.641 41.579 42.059 0.269 0.000 0.928 320 L HN 0.310 nan 8.230 nan 0.000 0.448 321 H N -1.221 117.951 119.070 0.170 0.000 2.517 321 H HA 0.145 4.704 4.556 0.005 0.000 0.282 321 H C 0.477 175.925 175.328 0.200 0.000 1.023 321 H CA -0.109 56.024 56.048 0.142 0.000 1.169 321 H CB 0.653 30.471 29.762 0.093 0.000 1.454 321 H HN 0.362 nan 8.280 nan 0.000 0.556 322 Q N 2.409 122.414 119.800 0.341 0.000 2.290 322 Q HA 0.097 4.440 4.340 0.005 0.000 0.259 322 Q C -0.580 175.521 176.000 0.169 0.000 0.941 322 Q CA -0.784 55.204 55.803 0.309 0.000 0.912 322 Q CB 1.155 30.141 28.738 0.414 0.000 1.244 322 Q HN 0.292 nan 8.270 nan 0.000 0.441 323 Q N 4.968 124.840 119.800 0.119 0.000 2.337 323 Q HA 0.366 4.709 4.340 0.005 0.000 0.266 323 Q C -2.229 173.801 176.000 0.051 0.000 1.023 323 Q CA -1.729 54.115 55.803 0.069 0.000 0.829 323 Q CB 1.362 30.128 28.738 0.046 0.000 1.306 323 Q HN 0.548 nan 8.270 nan 0.000 0.449 324 P HA 0.173 nan 4.420 nan 0.000 0.222 324 P C 0.239 177.563 177.300 0.040 0.000 1.153 324 P CA 1.447 64.566 63.100 0.032 0.000 0.798 324 P CB 0.545 32.256 31.700 0.019 0.000 0.796 325 A N -1.954 120.890 122.820 0.040 0.000 3.445 325 A HA 0.090 4.413 4.320 0.005 0.000 0.184 325 A C -0.377 177.213 177.584 0.011 0.000 1.331 325 A CA 0.373 52.434 52.037 0.040 0.000 1.364 325 A CB -0.956 18.061 19.000 0.028 0.000 1.117 325 A HN 0.139 nan 8.150 nan 0.000 0.502 326 N N -0.173 118.514 118.700 -0.022 0.000 2.441 326 N HA -0.164 4.579 4.740 0.005 0.000 0.292 326 N C 0.551 175.987 175.510 -0.124 0.000 1.378 326 N CA 1.001 54.013 53.050 -0.064 0.000 0.651 326 N CB -1.460 37.003 38.487 -0.039 0.000 0.926 326 N HN 1.420 nan 8.380 nan 0.000 0.517 327 C N 1.643 120.830 119.300 -0.188 0.000 2.626 327 C HA 0.214 4.677 4.460 0.005 0.000 0.266 327 C C 2.233 177.014 174.990 -0.349 0.000 1.317 327 C CA 0.089 58.964 59.018 -0.239 0.000 1.716 327 C CB -0.695 26.963 27.740 -0.136 0.000 1.819 327 C HN 0.723 nan 8.230 nan 0.000 0.578 328 K N 1.720 121.904 120.400 -0.361 0.000 2.031 328 K HA -0.046 4.277 4.320 0.005 0.000 0.205 328 K C 1.969 178.530 176.600 -0.065 0.000 1.049 328 K CA 1.632 57.788 56.287 -0.218 0.000 0.939 328 K CB -0.119 32.284 32.500 -0.162 0.000 0.717 328 K HN 0.390 nan 8.250 nan 0.000 0.438 329 V N 1.696 121.573 119.914 -0.063 0.000 2.332 329 V HA -0.270 3.853 4.120 0.005 0.000 0.248 329 V C 2.010 178.110 176.094 0.011 0.000 1.055 329 V CA 2.069 64.369 62.300 0.000 0.000 1.038 329 V CB -0.510 31.324 31.823 0.018 0.000 0.651 329 V HN 0.394 nan 8.190 nan 0.000 0.450 330 E N 0.042 120.146 120.200 -0.160 0.000 2.047 330 E HA -0.149 4.204 4.350 0.005 0.000 0.191 330 E C 2.461 179.057 176.600 -0.008 0.000 0.987 330 E CA 1.494 57.642 56.400 -0.421 0.000 0.799 330 E CB -0.195 29.047 29.700 -0.764 0.000 0.752 330 E HN 0.527 nan 8.360 nan 0.000 0.449 331 S N 0.976 116.759 115.700 0.139 0.000 2.368 331 S HA -0.146 4.327 4.470 0.005 0.000 0.225 331 S C 1.913 176.690 174.600 0.294 0.000 1.030 331 S CA 0.707 59.126 58.200 0.364 0.000 0.999 331 S CB -0.220 63.283 63.200 0.504 0.000 0.844 331 S HN 0.147 nan 8.310 nan 0.000 0.459 332 L N 2.004 123.338 121.223 0.185 0.000 2.042 332 L HA -0.039 4.304 4.340 0.005 0.000 0.210 332 L C 2.313 179.268 176.870 0.141 0.000 1.076 332 L CA 1.911 56.833 54.840 0.137 0.000 0.749 332 L CB -1.015 41.097 42.059 0.089 0.000 0.893 332 L HN 0.245 nan 8.230 nan 0.000 0.432 333 A N -0.969 121.981 122.820 0.217 0.000 1.902 333 A HA -0.266 4.057 4.320 0.005 0.000 0.217 333 A C 2.342 180.067 177.584 0.234 0.000 1.181 333 A CA 2.168 54.383 52.037 0.296 0.000 0.623 333 A CB -0.647 18.714 19.000 0.603 0.000 0.818 333 A HN 0.522 nan 8.150 nan 0.000 0.443 334 M N -1.801 117.977 119.600 0.297 0.000 2.159 334 M HA -0.049 4.434 4.480 0.005 0.000 0.263 334 M C 1.794 178.070 176.300 -0.040 0.000 1.063 334 M CA 1.555 56.993 55.300 0.229 0.000 1.110 334 M CB -0.424 32.412 32.600 0.394 0.000 1.374 334 M HN 0.527 nan 8.290 nan 0.000 0.411 335 F N 0.283 119.932 119.950 -0.501 0.000 2.069 335 F HA -0.235 4.295 4.527 0.005 0.000 0.298 335 F C 1.610 177.096 175.800 -0.522 0.000 1.113 335 F CA 1.858 59.242 58.000 -1.027 0.000 1.214 335 F CB -0.586 37.838 39.000 -0.960 0.000 0.978 335 F HN 0.076 nan 8.300 nan 0.000 0.474 336 L N -0.074 120.823 121.223 -0.542 0.000 2.017 336 L HA -0.120 4.223 4.340 0.005 0.000 0.208 336 L C 2.841 179.464 176.870 -0.411 0.000 1.073 336 L CA 1.409 55.909 54.840 -0.567 0.000 0.745 336 L CB -1.603 40.251 42.059 -0.342 0.000 0.894 336 L HN 0.343 nan 8.230 nan 0.000 0.432 337 G N -0.783 107.891 108.800 -0.210 0.000 2.432 337 G HA2 -0.280 3.683 3.960 0.005 0.000 0.219 337 G HA3 -0.280 3.683 3.960 0.005 0.000 0.219 337 G C 1.491 176.337 174.900 -0.090 0.000 1.135 337 G CA 0.758 45.798 45.100 -0.100 0.000 0.767 337 G HN 0.405 nan 8.290 nan 0.000 0.550 338 E N -0.164 119.939 120.200 -0.161 0.000 2.072 338 E HA 0.030 4.383 4.350 0.005 0.000 0.190 338 E C 2.519 178.931 176.600 -0.314 0.000 0.982 338 E CA 0.186 56.472 56.400 -0.190 0.000 0.803 338 E CB -0.171 29.473 29.700 -0.093 0.000 0.755 338 E HN 0.413 nan 8.360 nan 0.000 0.453 339 L N 0.961 121.892 121.223 -0.486 0.000 2.129 339 L HA -0.235 4.108 4.340 0.005 0.000 0.212 339 L C 2.648 179.299 176.870 -0.365 0.000 1.087 339 L CA 1.418 55.981 54.840 -0.461 0.000 0.757 339 L CB -0.636 41.066 42.059 -0.596 0.000 0.896 339 L HN 0.258 nan 8.230 nan 0.000 0.434 340 S N 0.036 115.466 115.700 -0.449 0.000 2.442 340 S HA -0.136 4.337 4.470 0.005 0.000 0.236 340 S C 1.835 176.317 174.600 -0.197 0.000 1.007 340 S CA 0.855 58.710 58.200 -0.575 0.000 0.965 340 S CB -0.497 62.324 63.200 -0.632 0.000 0.773 340 S HN 0.462 nan 8.310 nan 0.000 0.504 341 L N 0.458 121.584 121.223 -0.162 0.000 2.217 341 L HA 0.059 4.402 4.340 0.005 0.000 0.211 341 L C 2.311 179.172 176.870 -0.016 0.000 1.107 341 L CA 0.447 55.233 54.840 -0.090 0.000 0.783 341 L CB -0.550 41.396 42.059 -0.189 0.000 0.919 341 L HN 0.299 nan 8.230 nan 0.000 0.442 342 I N -0.342 120.211 120.570 -0.029 0.000 2.353 342 I HA -0.140 4.033 4.170 0.005 0.000 0.248 342 I C 0.418 176.599 176.117 0.107 0.000 1.119 342 I CA 1.286 62.596 61.300 0.017 0.000 1.417 342 I CB -0.605 37.348 38.000 -0.079 0.000 1.078 342 I HN 0.234 nan 8.210 nan 0.000 0.421 343 D N 1.505 122.010 120.400 0.176 0.000 2.514 343 D HA 0.364 5.007 4.640 0.005 0.000 0.267 343 D C 1.405 177.822 176.300 0.195 0.000 1.165 343 D CA 0.021 54.151 54.000 0.218 0.000 0.958 343 D CB 1.464 42.442 40.800 0.297 0.000 0.992 343 D HN 0.001 nan 8.370 nan 0.000 0.506 344 A N 1.939 124.829 122.820 0.116 0.000 1.954 344 A HA -0.233 4.090 4.320 0.005 0.000 0.222 344 A C 1.035 178.613 177.584 -0.011 0.000 1.199 344 A CA 1.416 53.492 52.037 0.064 0.000 0.657 344 A CB -0.213 18.790 19.000 0.005 0.000 0.823 344 A HN 0.426 nan 8.150 nan 0.000 0.463 345 D N -1.727 118.640 120.400 -0.054 0.000 2.280 345 D HA 0.421 5.064 4.640 0.005 0.000 0.236 345 D C -1.624 174.555 176.300 -0.202 0.000 1.082 345 D CA -1.903 52.019 54.000 -0.130 0.000 0.834 345 D CB 1.485 42.220 40.800 -0.109 0.000 1.100 345 D HN 0.048 nan 8.370 nan 0.000 0.486 346 P HA -0.037 nan 4.420 nan 0.000 0.239 346 P C 0.770 177.896 177.300 -0.290 0.000 1.188 346 P CA 0.309 63.193 63.100 -0.360 0.000 0.794 346 P CB 0.186 31.671 31.700 -0.358 0.000 0.937 347 Y N 0.409 120.757 120.300 0.080 0.000 2.241 347 Y HA -0.167 4.386 4.550 0.005 0.000 0.286 347 Y C 2.224 178.180 175.900 0.093 0.000 1.166 347 Y CA 0.757 58.955 58.100 0.163 0.000 1.203 347 Y CB -1.706 36.828 38.460 0.123 0.000 0.977 347 Y HN -0.146 nan 8.280 nan 0.000 0.529 348 L N 0.501 121.795 121.223 0.118 0.000 2.263 348 L HA -0.232 4.111 4.340 0.005 0.000 0.216 348 L C 1.977 178.814 176.870 -0.055 0.000 1.111 348 L CA 1.520 56.394 54.840 0.057 0.000 0.773 348 L CB -0.806 41.280 42.059 0.044 0.000 0.906 348 L HN 0.189 nan 8.230 nan 0.000 0.439 349 K N -1.050 119.212 120.400 -0.230 0.000 2.519 349 K HA -0.080 4.243 4.320 0.005 0.000 0.196 349 K C -0.293 176.001 176.600 -0.510 0.000 1.041 349 K CA 0.519 56.541 56.287 -0.442 0.000 0.954 349 K CB -0.371 31.721 32.500 -0.679 0.000 0.774 349 K HN 0.220 nan 8.250 nan 0.000 0.480 350 Y N 0.408 120.721 120.300 0.021 0.000 2.429 350 Y HA 0.337 4.890 4.550 0.005 0.000 0.342 350 Y C 0.568 176.467 175.900 -0.003 0.000 1.004 350 Y CA -1.261 56.839 58.100 0.000 0.000 1.075 350 Y CB 1.024 39.494 38.460 0.017 0.000 1.214 350 Y HN -0.238 nan 8.280 nan 0.000 0.455 351 L N 4.955 126.256 121.223 0.129 0.000 2.453 351 L HA 0.093 4.436 4.340 0.005 0.000 0.272 351 L C -1.384 175.484 176.870 -0.004 0.000 1.182 351 L CA -1.365 53.499 54.840 0.041 0.000 0.858 351 L CB 0.433 42.492 42.059 0.000 0.000 1.120 351 L HN 0.480 nan 8.230 nan 0.000 0.474 352 P HA -0.246 nan 4.420 nan 0.000 0.218 352 P C 1.485 178.654 177.300 -0.219 0.000 1.154 352 P CA 1.728 64.819 63.100 -0.014 0.000 0.872 352 P CB 0.063 31.839 31.700 0.126 0.000 0.790 353 S N -1.636 113.698 115.700 -0.609 0.000 2.402 353 S HA -0.096 4.377 4.470 0.005 0.000 0.229 353 S C 1.942 176.473 174.600 -0.115 0.000 1.021 353 S CA 1.341 59.112 58.200 -0.715 0.000 0.974 353 S CB -1.608 61.090 63.200 -0.836 0.000 0.800 353 S HN 0.003 nan 8.310 nan 0.000 0.484 354 V N 2.282 122.050 119.914 -0.243 0.000 2.302 354 V HA -0.029 4.094 4.120 0.005 0.000 0.243 354 V C 2.362 178.283 176.094 -0.289 0.000 1.036 354 V CA 1.412 63.463 62.300 -0.415 0.000 1.020 354 V CB -0.845 30.759 31.823 -0.364 0.000 0.657 354 V HN 0.417 nan 8.190 nan 0.000 0.453 355 I N 1.007 121.472 120.570 -0.176 0.000 2.335 355 I HA -0.250 3.923 4.170 0.005 0.000 0.251 355 I C 2.579 178.660 176.117 -0.059 0.000 1.129 355 I CA 1.549 62.761 61.300 -0.147 0.000 1.402 355 I CB -0.529 37.420 38.000 -0.085 0.000 1.069 355 I HN 0.289 nan 8.210 nan 0.000 0.424 356 A N 0.750 123.598 122.820 0.046 0.000 1.930 356 A HA 0.013 4.336 4.320 0.005 0.000 0.215 356 A C 2.456 180.236 177.584 0.327 0.000 1.176 356 A CA 1.392 53.564 52.037 0.225 0.000 0.632 356 A CB -1.280 17.891 19.000 0.285 0.000 0.819 356 A HN 0.419 nan 8.150 nan 0.000 0.445 357 G N 0.025 108.925 108.800 0.168 0.000 2.514 357 G HA2 -0.087 3.876 3.960 0.005 0.000 0.217 357 G HA3 -0.087 3.876 3.960 0.005 0.000 0.217 357 G C 1.812 176.491 174.900 -0.367 0.000 1.198 357 G CA 1.803 46.706 45.100 -0.329 0.000 0.780 357 G HN 0.809 nan 8.290 nan 0.000 0.565 358 A N 1.190 123.820 122.820 -0.317 0.000 1.892 358 A HA 0.113 4.436 4.320 0.005 0.000 0.218 358 A C 2.859 180.415 177.584 -0.046 0.000 1.188 358 A CA 2.851 54.758 52.037 -0.217 0.000 0.631 358 A CB -0.988 17.863 19.000 -0.247 0.000 0.822 358 A HN 0.972 nan 8.150 nan 0.000 0.447 359 A N -1.493 121.331 122.820 0.006 0.000 1.877 359 A HA -0.015 4.308 4.320 0.005 0.000 0.216 359 A C 2.068 179.781 177.584 0.216 0.000 1.186 359 A CA 1.707 53.782 52.037 0.064 0.000 0.620 359 A CB -0.712 18.323 19.000 0.059 0.000 0.822 359 A HN 0.682 nan 8.150 nan 0.000 0.443 360 F N 0.381 120.432 119.950 0.168 0.000 2.134 360 F HA -0.146 4.384 4.527 0.005 0.000 0.299 360 F C 2.178 178.145 175.800 0.278 0.000 1.097 360 F CA 2.027 60.212 58.000 0.308 0.000 1.264 360 F CB -0.806 38.471 39.000 0.463 0.000 1.001 360 F HN 0.518 nan 8.300 nan 0.000 0.479 361 H N -0.227 118.893 119.070 0.082 0.000 2.353 361 H HA -0.150 4.410 4.556 0.005 0.000 0.300 361 H C 2.094 177.411 175.328 -0.019 0.000 1.090 361 H CA 2.186 58.211 56.048 -0.039 0.000 1.327 361 H CB -0.648 29.045 29.762 -0.116 0.000 1.383 361 H HN 0.281 nan 8.280 nan 0.000 0.508 362 L N 0.461 121.618 121.223 -0.112 0.000 2.042 362 L HA -0.049 4.294 4.340 0.005 0.000 0.210 362 L C 2.465 179.317 176.870 -0.031 0.000 1.076 362 L CA 2.002 56.782 54.840 -0.099 0.000 0.749 362 L CB -1.475 40.585 42.059 0.002 0.000 0.893 362 L HN 0.439 nan 8.230 nan 0.000 0.432 363 A N -0.855 121.967 122.820 0.003 0.000 1.873 363 A HA -0.163 4.160 4.320 0.005 0.000 0.215 363 A C 2.305 179.870 177.584 -0.031 0.000 1.186 363 A CA 1.793 53.850 52.037 0.034 0.000 0.616 363 A CB -0.833 18.254 19.000 0.145 0.000 0.823 363 A HN 0.440 nan 8.150 nan 0.000 0.442 364 L N -2.200 118.935 121.223 -0.148 0.000 1.956 364 L HA -0.252 4.091 4.340 0.005 0.000 0.216 364 L C 2.560 179.376 176.870 -0.090 0.000 1.073 364 L CA 2.246 56.985 54.840 -0.167 0.000 0.762 364 L CB -0.666 41.233 42.059 -0.267 0.000 0.889 364 L HN 0.560 nan 8.230 nan 0.000 0.433 365 Y N 0.518 120.656 120.300 -0.270 0.000 2.114 365 Y HA -0.341 4.212 4.550 0.005 0.000 0.282 365 Y C 2.702 178.536 175.900 -0.111 0.000 1.165 365 Y CA 2.297 60.261 58.100 -0.227 0.000 1.148 365 Y CB -0.601 37.617 38.460 -0.404 0.000 0.972 365 Y HN 0.177 nan 8.280 nan 0.000 0.504 366 T N -0.871 113.681 114.554 -0.002 0.000 2.720 366 T HA -0.186 4.167 4.350 0.005 0.000 0.268 366 T C 1.989 176.651 174.700 -0.063 0.000 1.037 366 T CA 1.767 63.870 62.100 0.006 0.000 1.144 366 T CB -0.697 68.270 68.868 0.166 0.000 0.864 366 T HN 0.189 nan 8.240 nan 0.000 0.444 367 V N 1.343 121.224 119.914 -0.055 0.000 2.374 367 V HA -0.017 4.106 4.120 0.005 0.000 0.241 367 V C 2.676 178.719 176.094 -0.085 0.000 1.034 367 V CA 1.877 64.146 62.300 -0.052 0.000 1.037 367 V CB -0.472 31.334 31.823 -0.028 0.000 0.682 367 V HN 0.674 nan 8.190 nan 0.000 0.463 368 T N -3.153 111.341 114.554 -0.101 0.000 3.044 368 T HA 0.367 4.720 4.350 0.005 0.000 0.260 368 T C 1.464 176.081 174.700 -0.139 0.000 1.019 368 T CA 0.957 62.999 62.100 -0.096 0.000 0.921 368 T CB 0.784 69.616 68.868 -0.059 0.000 1.053 368 T HN 0.910 nan 8.240 nan 0.000 0.533 369 G N 1.087 109.733 108.800 -0.256 0.000 2.220 369 G HA2 -0.312 3.651 3.960 0.005 0.000 0.269 369 G HA3 -0.312 3.651 3.960 0.005 0.000 0.269 369 G C 0.094 174.914 174.900 -0.134 0.000 0.977 369 G CA 0.616 45.482 45.100 -0.389 0.000 0.634 369 G HN 0.695 nan 8.290 nan 0.000 0.539 370 Q N -0.100 119.689 119.800 -0.018 0.000 2.397 370 Q HA 0.677 5.020 4.340 0.005 0.000 0.193 370 Q C 0.480 176.609 176.000 0.216 0.000 1.083 370 Q CA 0.357 56.214 55.803 0.090 0.000 1.108 370 Q CB 0.676 29.439 28.738 0.042 0.000 1.172 370 Q HN 0.301 nan 8.270 nan 0.000 0.617 371 S N -1.194 114.637 115.700 0.219 0.000 2.709 371 S HA 0.278 4.751 4.470 0.005 0.000 0.302 371 S C -1.657 173.136 174.600 0.320 0.000 1.127 371 S CA -0.765 57.652 58.200 0.362 0.000 0.905 371 S CB 0.659 64.045 63.200 0.310 0.000 1.151 371 S HN 0.612 nan 8.310 nan 0.000 0.510 372 W N 5.355 126.755 121.300 0.167 0.000 2.611 372 W HA 0.046 4.709 4.660 0.004 0.000 0.346 372 W C -2.544 173.990 176.519 0.026 0.000 1.365 372 W CA -0.812 56.549 57.345 0.026 0.000 1.313 372 W CB 0.095 29.471 29.460 -0.141 0.000 1.351 372 W HN 0.332 nan 8.180 nan 0.000 0.576 373 P HA -0.056 nan 4.420 nan 0.000 0.275 373 P C 0.655 177.793 177.300 -0.269 0.000 1.228 373 P CA 0.361 63.379 63.100 -0.137 0.000 0.786 373 P CB 0.679 32.351 31.700 -0.046 0.000 0.927 374 E N 0.964 121.087 120.200 -0.129 0.000 2.331 374 E HA -0.136 4.217 4.350 0.005 0.000 0.199 374 E C 1.129 177.644 176.600 -0.141 0.000 1.008 374 E CA 1.270 57.597 56.400 -0.122 0.000 0.843 374 E CB -0.779 28.892 29.700 -0.048 0.000 0.761 374 E HN 0.419 nan 8.360 nan 0.000 0.507 375 S N 1.794 117.431 115.700 -0.105 0.000 2.368 375 S HA -0.095 4.378 4.470 0.005 0.000 0.225 375 S C 2.164 176.634 174.600 -0.218 0.000 1.030 375 S CA 0.850 59.034 58.200 -0.028 0.000 0.999 375 S CB -0.468 62.875 63.200 0.238 0.000 0.844 375 S HN 0.178 nan 8.310 nan 0.000 0.459 376 L N 0.747 121.656 121.223 -0.524 0.000 2.217 376 L HA 0.059 4.402 4.340 0.005 0.000 0.211 376 L C 2.315 178.824 176.870 -0.602 0.000 1.107 376 L CA 0.671 54.997 54.840 -0.856 0.000 0.783 376 L CB -0.547 40.581 42.059 -1.552 0.000 0.919 376 L HN 0.269 nan 8.230 nan 0.000 0.442 377 I N -0.383 119.898 120.570 -0.481 0.000 2.118 377 I HA -0.354 3.819 4.170 0.005 0.000 0.241 377 I C 2.750 178.813 176.117 -0.090 0.000 1.070 377 I CA 1.304 62.538 61.300 -0.110 0.000 1.327 377 I CB -0.221 37.757 38.000 -0.036 0.000 1.034 377 I HN 0.171 nan 8.210 nan 0.000 0.405 378 R N 0.951 121.380 120.500 -0.119 0.000 2.088 378 R HA -0.214 4.129 4.340 0.005 0.000 0.232 378 R C 2.315 178.549 176.300 -0.110 0.000 1.136 378 R CA 1.768 57.816 56.100 -0.086 0.000 0.926 378 R CB -0.538 29.723 30.300 -0.066 0.000 0.837 378 R HN 0.206 nan 8.270 nan 0.000 0.429 379 K N -0.392 119.910 120.400 -0.164 0.000 2.059 379 K HA -0.204 4.119 4.320 0.005 0.000 0.212 379 K C 1.730 178.196 176.600 -0.223 0.000 1.050 379 K CA 2.256 58.406 56.287 -0.229 0.000 0.927 379 K CB -0.180 32.126 32.500 -0.322 0.000 0.714 379 K HN 0.496 nan 8.250 nan 0.000 0.447 380 T N -4.428 110.032 114.554 -0.158 0.000 3.040 380 T HA 0.191 4.544 4.350 0.005 0.000 0.252 380 T C 1.396 175.887 174.700 -0.348 0.000 1.064 380 T CA 0.765 62.772 62.100 -0.155 0.000 1.110 380 T CB 0.320 69.163 68.868 -0.041 0.000 0.921 380 T HN 0.430 nan 8.240 nan 0.000 0.480 381 G N 0.860 109.563 108.800 -0.161 0.000 2.168 381 G HA2 -0.243 3.720 3.960 0.005 0.000 0.263 381 G HA3 -0.243 3.720 3.960 0.005 0.000 0.263 381 G C -0.273 174.638 174.900 0.018 0.000 0.977 381 G CA 0.363 45.409 45.100 -0.089 0.000 0.659 381 G HN 0.623 nan 8.290 nan 0.000 0.533 382 Y N 1.872 122.284 120.300 0.187 0.000 2.313 382 Y HA 0.566 5.119 4.550 0.005 0.000 0.332 382 Y C 1.325 177.381 175.900 0.261 0.000 1.071 382 Y CA -0.724 57.474 58.100 0.163 0.000 1.169 382 Y CB 0.989 39.514 38.460 0.107 0.000 1.192 382 Y HN 0.290 nan 8.280 nan 0.000 0.487 383 T N -0.728 113.991 114.554 0.275 0.000 2.884 383 T HA 0.371 4.724 4.350 0.005 0.000 0.277 383 T C 1.264 175.957 174.700 -0.012 0.000 0.976 383 T CA -0.861 61.356 62.100 0.195 0.000 0.956 383 T CB 0.807 69.733 68.868 0.096 0.000 1.113 383 T HN 0.632 nan 8.240 nan 0.000 0.554 384 L N -0.096 121.091 121.223 -0.059 0.000 2.131 384 L HA -0.064 4.279 4.340 0.005 0.000 0.210 384 L C 2.921 179.682 176.870 -0.183 0.000 1.092 384 L CA 1.494 56.187 54.840 -0.246 0.000 0.759 384 L CB -0.576 41.338 42.059 -0.242 0.000 0.903 384 L HN 0.782 nan 8.230 nan 0.000 0.435 385 E N 0.500 120.646 120.200 -0.090 0.000 2.058 385 E HA -0.235 4.118 4.350 0.005 0.000 0.194 385 E C 2.273 178.826 176.600 -0.077 0.000 0.997 385 E CA 1.902 58.261 56.400 -0.067 0.000 0.801 385 E CB -0.129 29.556 29.700 -0.025 0.000 0.746 385 E HN 0.437 nan 8.360 nan 0.000 0.450 386 S N -0.853 114.807 115.700 -0.067 0.000 2.489 386 S HA 0.018 4.491 4.470 0.005 0.000 0.228 386 S C 1.944 176.432 174.600 -0.187 0.000 0.995 386 S CA 0.438 58.594 58.200 -0.073 0.000 0.934 386 S CB -0.207 63.002 63.200 0.016 0.000 0.771 386 S HN 0.302 nan 8.310 nan 0.000 0.522 387 L N 0.682 121.740 121.223 -0.275 0.000 2.270 387 L HA 0.137 4.480 4.340 0.005 0.000 0.210 387 L C 2.769 179.465 176.870 -0.291 0.000 1.104 387 L CA 0.619 55.226 54.840 -0.389 0.000 0.804 387 L CB -0.486 41.238 42.059 -0.558 0.000 0.937 387 L HN 0.329 nan 8.230 nan 0.000 0.450 388 K N 0.936 121.210 120.400 -0.211 0.000 2.071 388 K HA -0.248 4.075 4.320 0.005 0.000 0.217 388 K C -0.416 176.120 176.600 -0.107 0.000 1.054 388 K CA 2.233 58.434 56.287 -0.144 0.000 0.937 388 K CB -1.008 31.432 32.500 -0.101 0.000 0.719 388 K HN 0.197 nan 8.250 nan 0.000 0.454 389 P HA -0.174 nan 4.420 nan 0.000 0.214 389 P C 1.724 178.984 177.300 -0.067 0.000 1.163 389 P CA 1.300 64.399 63.100 -0.001 0.000 0.889 389 P CB -0.177 31.587 31.700 0.106 0.000 0.790 390 C N -1.334 117.751 119.300 -0.358 0.000 2.419 390 C HA -0.047 4.416 4.460 0.005 0.000 0.281 390 C C 2.466 177.305 174.990 -0.251 0.000 1.336 390 C CA 0.372 58.991 59.018 -0.665 0.000 1.770 390 C CB -2.115 24.933 27.740 -1.153 0.000 1.929 390 C HN 0.082 nan 8.230 nan 0.000 0.509 391 L N 0.871 121.981 121.223 -0.189 0.000 2.093 391 L HA -0.035 4.308 4.340 0.005 0.000 0.208 391 L C 2.399 179.283 176.870 0.023 0.000 1.085 391 L CA 1.960 56.749 54.840 -0.085 0.000 0.755 391 L CB -0.846 41.147 42.059 -0.109 0.000 0.904 391 L HN 0.278 nan 8.230 nan 0.000 0.435 392 M N -0.839 118.773 119.600 0.020 0.000 2.065 392 M HA -0.218 4.265 4.480 0.005 0.000 0.259 392 M C 1.895 178.265 176.300 0.117 0.000 1.069 392 M CA 1.727 57.076 55.300 0.083 0.000 1.110 392 M CB -1.390 31.238 32.600 0.047 0.000 1.328 392 M HN 0.242 nan 8.290 nan 0.000 0.405 393 D N 0.459 120.916 120.400 0.094 0.000 2.117 393 D HA -0.114 4.529 4.640 0.005 0.000 0.197 393 D C 2.147 178.587 176.300 0.233 0.000 0.987 393 D CA 0.991 55.065 54.000 0.123 0.000 0.829 393 D CB -0.398 40.455 40.800 0.089 0.000 0.961 393 D HN 0.185 nan 8.370 nan 0.000 0.460 394 L N 0.649 122.016 121.223 0.240 0.000 2.046 394 L HA -0.178 4.165 4.340 0.005 0.000 0.208 394 L C 2.326 179.337 176.870 0.235 0.000 1.077 394 L CA 1.660 56.620 54.840 0.200 0.000 0.747 394 L CB -0.643 41.444 42.059 0.046 0.000 0.896 394 L HN 0.062 nan 8.230 nan 0.000 0.432 395 H N -1.080 118.064 119.070 0.125 0.000 2.267 395 H HA -0.177 4.382 4.556 0.005 0.000 0.297 395 H C 2.194 177.609 175.328 0.144 0.000 1.080 395 H CA 2.039 58.179 56.048 0.152 0.000 1.278 395 H CB -0.091 29.725 29.762 0.089 0.000 1.365 395 H HN 0.283 nan 8.280 nan 0.000 0.489 396 Q N -0.046 119.734 119.800 -0.033 0.000 1.978 396 Q HA -0.184 4.159 4.340 0.005 0.000 0.211 396 Q C 2.466 178.484 176.000 0.031 0.000 1.013 396 Q CA 2.392 58.157 55.803 -0.063 0.000 0.869 396 Q CB -1.217 27.523 28.738 0.004 0.000 0.953 396 Q HN 0.560 nan 8.270 nan 0.000 0.415 397 T N 0.750 115.385 114.554 0.135 0.000 2.680 397 T HA -0.223 4.130 4.350 0.005 0.000 0.268 397 T C 1.540 176.353 174.700 0.188 0.000 1.033 397 T CA 1.771 63.980 62.100 0.180 0.000 1.152 397 T CB -0.490 68.525 68.868 0.245 0.000 0.859 397 T HN 0.309 nan 8.240 nan 0.000 0.452 398 Y N 1.415 121.732 120.300 0.028 0.000 2.263 398 Y HA 0.073 4.626 4.550 0.005 0.000 0.292 398 Y C 1.923 177.856 175.900 0.055 0.000 1.130 398 Y CA 0.502 58.633 58.100 0.051 0.000 1.179 398 Y CB -0.685 37.832 38.460 0.095 0.000 0.998 398 Y HN 0.185 nan 8.280 nan 0.000 0.532 399 L N -0.091 121.100 121.223 -0.054 0.000 2.044 399 L HA -0.150 4.193 4.340 0.005 0.000 0.205 399 L C 2.099 178.947 176.870 -0.037 0.000 1.075 399 L CA 1.487 56.232 54.840 -0.158 0.000 0.747 399 L CB -0.472 41.451 42.059 -0.226 0.000 0.903 399 L HN -0.110 nan 8.230 nan 0.000 0.435 400 K N 0.365 120.774 120.400 0.016 0.000 2.589 400 K HA 0.062 4.385 4.320 0.005 0.000 0.192 400 K C 1.968 178.645 176.600 0.128 0.000 1.029 400 K CA 0.441 56.763 56.287 0.058 0.000 1.031 400 K CB -0.078 32.456 32.500 0.057 0.000 0.821 400 K HN 0.265 nan 8.250 nan 0.000 0.502 401 A N 2.608 125.523 122.820 0.158 0.000 1.873 401 A HA -0.145 4.178 4.320 0.005 0.000 0.218 401 A C -0.510 177.192 177.584 0.198 0.000 1.193 401 A CA 1.381 53.545 52.037 0.211 0.000 0.629 401 A CB -1.394 17.793 19.000 0.311 0.000 0.826 401 A HN 0.173 nan 8.150 nan 0.000 0.447 402 P HA -0.105 nan 4.420 nan 0.000 0.222 402 P C 1.007 178.372 177.300 0.108 0.000 1.147 402 P CA 0.985 64.157 63.100 0.120 0.000 0.790 402 P CB 0.002 31.750 31.700 0.079 0.000 0.780 403 Q N -2.145 117.716 119.800 0.101 0.000 2.451 403 Q HA -0.026 4.317 4.340 0.005 0.000 0.206 403 Q C 0.772 176.825 176.000 0.087 0.000 0.947 403 Q CA 0.462 56.308 55.803 0.072 0.000 0.937 403 Q CB -0.983 27.777 28.738 0.038 0.000 1.025 403 Q HN 0.479 nan 8.270 nan 0.000 0.511 404 H N -0.076 119.027 119.070 0.056 0.000 2.707 404 H HA 0.187 4.746 4.556 0.005 0.000 0.359 404 H C 0.825 176.184 175.328 0.053 0.000 1.113 404 H CA 0.559 56.640 56.048 0.055 0.000 1.422 404 H CB 1.236 31.037 29.762 0.066 0.000 1.443 404 H HN 0.102 nan 8.280 nan 0.000 0.591 405 A N 4.259 127.082 122.820 0.005 0.000 2.019 405 A HA -0.142 4.181 4.320 0.005 0.000 0.219 405 A C 0.784 178.506 177.584 0.229 0.000 1.164 405 A CA 1.038 53.131 52.037 0.093 0.000 0.644 405 A CB 0.053 19.051 19.000 -0.005 0.000 0.805 405 A HN 0.678 nan 8.150 nan 0.000 0.449 406 Q N -0.676 119.395 119.800 0.451 0.000 2.293 406 Q HA 0.504 4.847 4.340 0.005 0.000 0.261 406 Q C -0.101 175.993 176.000 0.157 0.000 0.960 406 Q CA -0.181 55.767 55.803 0.241 0.000 0.882 406 Q CB 1.633 30.482 28.738 0.185 0.000 1.275 406 Q HN 0.300 nan 8.270 nan 0.000 0.445 407 Q N 0.494 120.370 119.800 0.127 0.000 2.127 407 Q HA 0.213 4.556 4.340 0.005 0.000 0.222 407 Q C 0.511 176.582 176.000 0.119 0.000 0.794 407 Q CA 0.054 55.930 55.803 0.123 0.000 1.010 407 Q CB 1.059 29.869 28.738 0.121 0.000 1.170 407 Q HN 0.562 nan 8.270 nan 0.000 0.479 408 S N 1.004 116.767 115.700 0.105 0.000 2.368 408 S HA -0.048 4.425 4.470 0.005 0.000 0.225 408 S C 1.922 176.601 174.600 0.132 0.000 1.030 408 S CA 0.960 59.221 58.200 0.102 0.000 0.999 408 S CB -0.009 63.242 63.200 0.085 0.000 0.844 408 S HN 0.354 nan 8.310 nan 0.000 0.459 409 I N 0.959 121.619 120.570 0.149 0.000 2.353 409 I HA -0.137 4.036 4.170 0.005 0.000 0.248 409 I C 2.667 179.048 176.117 0.441 0.000 1.119 409 I CA 0.989 62.442 61.300 0.255 0.000 1.417 409 I CB -0.304 37.756 38.000 0.099 0.000 1.078 409 I HN 0.171 nan 8.210 nan 0.000 0.421 410 R N 0.754 121.472 120.500 0.362 0.000 2.073 410 R HA -0.141 4.202 4.340 0.005 0.000 0.234 410 R C 2.220 178.633 176.300 0.190 0.000 1.134 410 R CA 1.200 57.491 56.100 0.318 0.000 0.952 410 R CB -0.273 30.178 30.300 0.253 0.000 0.850 410 R HN 0.370 nan 8.270 nan 0.000 0.433 411 E N 0.980 121.273 120.200 0.155 0.000 2.085 411 E HA -0.238 4.115 4.350 0.005 0.000 0.194 411 E C 1.811 178.469 176.600 0.097 0.000 0.994 411 E CA 1.131 57.595 56.400 0.106 0.000 0.801 411 E CB -0.214 29.537 29.700 0.085 0.000 0.743 411 E HN 0.348 nan 8.360 nan 0.000 0.453 412 K N 0.156 120.625 120.400 0.116 0.000 2.097 412 K HA -0.144 4.179 4.320 0.005 0.000 0.206 412 K C 1.476 178.044 176.600 -0.053 0.000 1.049 412 K CA 1.098 57.400 56.287 0.025 0.000 0.933 412 K CB -0.093 32.400 32.500 -0.013 0.000 0.717 412 K HN 0.109 nan 8.250 nan 0.000 0.442 413 Y N 0.669 120.968 120.300 -0.001 0.000 2.466 413 Y HA 0.157 4.710 4.550 0.005 0.000 0.272 413 Y C 1.659 177.531 175.900 -0.046 0.000 1.169 413 Y CA 0.132 58.202 58.100 -0.050 0.000 1.285 413 Y CB 0.521 38.852 38.460 -0.215 0.000 1.078 413 Y HN -0.021 nan 8.280 nan 0.000 0.523 414 K N 0.316 120.767 120.400 0.086 0.000 2.148 414 K HA -0.071 4.252 4.320 0.005 0.000 0.204 414 K C 0.253 176.885 176.600 0.054 0.000 1.050 414 K CA 0.492 56.807 56.287 0.047 0.000 0.942 414 K CB -0.145 32.379 32.500 0.039 0.000 0.724 414 K HN 0.265 nan 8.250 nan 0.000 0.446 415 N N 0.912 119.650 118.700 0.064 0.000 2.441 415 N HA -0.091 4.652 4.740 0.005 0.000 0.251 415 N C 0.829 176.338 175.510 -0.001 0.000 1.242 415 N CA 0.244 53.312 53.050 0.030 0.000 0.898 415 N CB 1.295 39.797 38.487 0.024 0.000 1.100 415 N HN 0.008 nan 8.380 nan 0.000 0.443 416 S N 1.376 117.042 115.700 -0.057 0.000 2.469 416 S HA -0.150 4.323 4.470 0.005 0.000 0.238 416 S C 1.616 176.068 174.600 -0.247 0.000 0.998 416 S CA 1.014 59.147 58.200 -0.113 0.000 0.957 416 S CB 0.001 63.147 63.200 -0.091 0.000 0.764 416 S HN 0.587 nan 8.310 nan 0.000 0.514 417 K N -0.132 120.097 120.400 -0.284 0.000 2.009 417 K HA -0.136 4.187 4.320 0.005 0.000 0.210 417 K C 0.459 176.687 176.600 -0.620 0.000 1.049 417 K CA 1.694 57.672 56.287 -0.515 0.000 0.929 417 K CB -0.287 31.801 32.500 -0.687 0.000 0.714 417 K HN 0.585 nan 8.250 nan 0.000 0.440 418 Y N 0.197 120.390 120.300 -0.178 0.000 2.718 418 Y HA 0.148 4.701 4.550 0.005 0.000 0.322 418 Y C -0.389 175.574 175.900 0.105 0.000 1.122 418 Y CA 0.044 58.138 58.100 -0.009 0.000 1.348 418 Y CB -0.439 38.040 38.460 0.031 0.000 1.174 418 Y HN 0.287 nan 8.280 nan 0.000 0.523 419 H N -1.647 117.478 119.070 0.092 0.000 3.179 419 H HA -0.215 4.344 4.556 0.005 0.000 0.250 419 H C 1.755 177.119 175.328 0.059 0.000 1.142 419 H CA 0.937 57.021 56.048 0.060 0.000 1.165 419 H CB -1.442 28.354 29.762 0.057 0.000 1.253 419 H HN 0.606 nan 8.280 nan 0.000 0.325 420 G N -0.478 108.407 108.800 0.141 0.000 2.176 420 G HA2 -0.315 3.648 3.960 0.005 0.000 0.252 420 G HA3 -0.315 3.648 3.960 0.005 0.000 0.252 420 G C 1.188 176.114 174.900 0.044 0.000 1.024 420 G CA 0.926 46.074 45.100 0.081 0.000 0.755 420 G HN 1.157 nan 8.290 nan 0.000 0.507 421 V N -1.359 118.591 119.914 0.060 0.000 2.594 421 V HA -0.102 4.021 4.120 0.005 0.000 0.253 421 V C 2.704 178.630 176.094 -0.280 0.000 1.069 421 V CA 2.645 64.918 62.300 -0.044 0.000 1.082 421 V CB -0.793 31.043 31.823 0.021 0.000 0.680 421 V HN 1.220 nan 8.190 nan 0.000 0.469 422 S N 0.675 116.090 115.700 -0.476 0.000 2.507 422 S HA 0.063 4.536 4.470 0.005 0.000 0.235 422 S C 1.677 176.172 174.600 -0.175 0.000 0.988 422 S CA 1.552 59.348 58.200 -0.674 0.000 0.944 422 S CB -0.684 62.139 63.200 -0.629 0.000 0.762 422 S HN 0.651 nan 8.310 nan 0.000 0.526 423 L N 0.391 121.564 121.223 -0.084 0.000 2.585 423 L HA 0.354 4.697 4.340 0.005 0.000 0.226 423 L C 0.402 177.282 176.870 0.016 0.000 1.113 423 L CA -0.126 54.708 54.840 -0.010 0.000 0.876 423 L CB -0.313 41.747 42.059 0.001 0.000 1.072 423 L HN 0.232 nan 8.230 nan 0.000 0.468 424 L N 0.448 121.691 121.223 0.034 0.000 2.461 424 L HA 0.024 4.367 4.340 0.005 0.000 0.272 424 L C 0.204 177.109 176.870 0.059 0.000 1.197 424 L CA -0.084 54.791 54.840 0.058 0.000 0.836 424 L CB -0.001 42.112 42.059 0.090 0.000 1.105 424 L HN 0.078 nan 8.230 nan 0.000 0.477 425 N N 3.082 121.797 118.700 0.026 0.000 2.431 425 N HA 0.149 4.892 4.740 0.005 0.000 0.265 425 N C -2.263 173.229 175.510 -0.031 0.000 1.184 425 N CA -0.899 52.142 53.050 -0.015 0.000 0.943 425 N CB 0.449 38.928 38.487 -0.014 0.000 1.080 425 N HN 0.355 nan 8.380 nan 0.000 0.477 426 P HA 0.022 nan 4.420 nan 0.000 0.267 426 P C -2.592 174.680 177.300 -0.047 0.000 1.201 426 P CA -0.721 62.203 63.100 -0.293 0.000 0.775 426 P CB -0.159 31.114 31.700 -0.712 0.000 0.854 427 P HA 0.243 nan 4.420 nan 0.000 0.279 427 P C 0.169 177.569 177.300 0.167 0.000 1.252 427 P CA -0.219 62.938 63.100 0.095 0.000 0.811 427 P CB 1.249 33.028 31.700 0.131 0.000 1.035 428 E N -0.721 119.556 120.200 0.129 0.000 2.318 428 E HA 0.041 4.394 4.350 0.005 0.000 0.193 428 E C 0.580 177.309 176.600 0.215 0.000 0.998 428 E CA 0.657 57.147 56.400 0.150 0.000 0.859 428 E CB 0.275 30.018 29.700 0.072 0.000 0.812 428 E HN 0.421 nan 8.360 nan 0.000 0.492 429 T N -0.804 113.836 114.554 0.144 0.000 2.900 429 T HA 0.426 4.779 4.350 0.005 0.000 0.303 429 T C -0.334 174.368 174.700 0.003 0.000 1.142 429 T CA -0.668 61.484 62.100 0.087 0.000 1.007 429 T CB 1.290 70.203 68.868 0.075 0.000 1.156 429 T HN -0.009 nan 8.240 nan 0.000 0.490 430 L N 2.408 123.558 121.223 -0.122 0.000 2.766 430 L HA 0.387 4.730 4.340 0.005 0.000 0.242 430 L C 0.548 177.288 176.870 -0.217 0.000 1.136 430 L CA -0.285 54.389 54.840 -0.276 0.000 0.933 430 L CB -0.335 41.498 42.059 -0.376 0.000 1.241 430 L HN 0.817 nan 8.230 nan 0.000 0.522 431 N N 1.275 119.929 118.700 -0.077 0.000 2.725 431 N HA -0.169 4.574 4.740 0.005 0.000 0.251 431 N C -0.923 174.548 175.510 -0.065 0.000 1.031 431 N CA 0.894 53.920 53.050 -0.040 0.000 0.720 431 N CB -1.249 37.241 38.487 0.005 0.000 0.930 431 N HN 0.328 nan 8.380 nan 0.000 0.543 432 L N 0.000 121.182 121.223 -0.068 0.000 2.949 432 L HA 0.000 4.343 4.340 0.005 0.000 0.249 432 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 432 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502