REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c5x_1_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 0.000 175.823 176.094 -0.452 0.000 1.182 175 V CA 0.000 61.805 62.300 -0.825 0.000 1.235 175 V CB 0.000 31.487 31.823 -0.559 0.000 1.184 176 P HA 0.135 nan 4.420 nan 0.000 0.286 176 P C 0.378 177.384 177.300 -0.490 0.000 1.278 176 P CA 0.269 63.070 63.100 -0.499 0.000 0.785 176 P CB 0.381 31.660 31.700 -0.703 0.000 1.269 177 D N -2.269 117.883 120.400 -0.414 0.000 2.325 177 D HA -0.020 4.620 4.640 -0.000 0.000 0.234 177 D C 0.539 176.830 176.300 -0.015 0.000 1.122 177 D CA 0.130 54.040 54.000 -0.150 0.000 0.850 177 D CB -1.092 39.683 40.800 -0.042 0.000 0.921 177 D HN 0.682 nan 8.370 nan 0.000 0.513 178 Y N -4.401 115.979 120.300 0.133 0.000 2.729 178 Y HA 0.369 4.919 4.550 -0.000 0.000 0.266 178 Y C 1.362 177.347 175.900 0.142 0.000 1.064 178 Y CA -0.812 57.354 58.100 0.110 0.000 1.251 178 Y CB -0.300 38.204 38.460 0.074 0.000 1.379 178 Y HN -0.125 nan 8.280 nan 0.000 0.569 179 H N 2.625 121.749 119.070 0.091 0.000 2.321 179 H HA -0.218 4.338 4.556 -0.000 0.000 0.295 179 H C 2.140 177.608 175.328 0.233 0.000 1.102 179 H CA 2.795 58.949 56.048 0.176 0.000 1.266 179 H CB 0.083 29.868 29.762 0.039 0.000 1.363 179 H HN 0.774 nan 8.280 nan 0.000 0.492 180 E N 0.393 120.764 120.200 0.285 0.000 2.015 180 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 180 E C 1.302 178.052 176.600 0.249 0.000 0.991 180 E CA 1.284 57.828 56.400 0.241 0.000 0.802 180 E CB -0.295 29.499 29.700 0.156 0.000 0.759 180 E HN 0.485 nan 8.360 nan 0.000 0.447 181 D N 1.666 122.192 120.400 0.209 0.000 2.978 181 D HA -0.293 4.347 4.640 -0.000 0.000 0.235 181 D C 2.003 178.436 176.300 0.222 0.000 1.081 181 D CA 2.675 56.789 54.000 0.190 0.000 0.925 181 D CB -0.613 40.287 40.800 0.167 0.000 1.070 181 D HN 0.232 nan 8.370 nan 0.000 0.494 182 I N -0.313 120.385 120.570 0.213 0.000 2.185 182 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 182 I C 2.491 178.696 176.117 0.147 0.000 1.088 182 I CA 1.644 63.041 61.300 0.161 0.000 1.347 182 I CB -0.269 37.790 38.000 0.098 0.000 1.041 182 I HN 0.309 nan 8.210 nan 0.000 0.415 183 H N 0.646 119.791 119.070 0.125 0.000 2.363 183 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 183 H C 2.077 177.513 175.328 0.181 0.000 1.074 183 H CA 1.992 58.127 56.048 0.147 0.000 1.354 183 H CB -0.301 29.565 29.762 0.173 0.000 1.397 183 H HN 0.231 nan 8.280 nan 0.000 0.516 184 T N 0.965 115.755 114.554 0.393 0.000 2.620 184 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 184 T C 1.786 176.602 174.700 0.193 0.000 1.044 184 T CA 2.045 64.318 62.100 0.288 0.000 1.161 184 T CB -0.825 68.183 68.868 0.234 0.000 0.862 184 T HN 0.449 nan 8.240 nan 0.000 0.438 185 Y N 1.278 121.605 120.300 0.045 0.000 2.286 185 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 185 Y C 1.973 177.872 175.900 -0.002 0.000 1.124 185 Y CA 0.171 58.285 58.100 0.022 0.000 1.178 185 Y CB -0.637 37.828 38.460 0.008 0.000 1.010 185 Y HN 0.138 nan 8.280 nan 0.000 0.536 186 L N -0.153 120.965 121.223 -0.176 0.000 2.191 186 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 186 L C 2.451 179.305 176.870 -0.026 0.000 1.103 186 L CA 0.970 55.645 54.840 -0.275 0.000 0.769 186 L CB -0.331 41.490 42.059 -0.397 0.000 0.908 186 L HN 0.102 nan 8.230 nan 0.000 0.438 187 R N 0.103 120.611 120.500 0.014 0.000 2.148 187 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 187 R C 1.917 178.252 176.300 0.058 0.000 1.088 187 R CA 0.916 57.059 56.100 0.072 0.000 0.985 187 R CB -0.110 30.220 30.300 0.051 0.000 0.880 187 R HN 0.529 nan 8.270 nan 0.000 0.451 188 E N -0.519 119.696 120.200 0.025 0.000 2.042 188 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 188 E C 1.893 178.481 176.600 -0.020 0.000 0.974 188 E CA 0.594 57.018 56.400 0.040 0.000 0.806 188 E CB -0.078 29.692 29.700 0.116 0.000 0.769 188 E HN -0.020 nan 8.360 nan 0.000 0.451 189 M N 1.483 120.990 119.600 -0.155 0.000 2.082 189 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 189 M C 2.180 178.436 176.300 -0.074 0.000 1.071 189 M CA 1.968 57.157 55.300 -0.185 0.000 1.103 189 M CB -1.098 31.273 32.600 -0.382 0.000 1.307 189 M HN 0.180 nan 8.290 nan 0.000 0.409 190 E N -0.840 119.339 120.200 -0.035 0.000 2.200 190 E HA -0.239 4.111 4.350 -0.000 0.000 0.211 190 E C 1.655 178.280 176.600 0.042 0.000 1.048 190 E CA 2.357 58.782 56.400 0.042 0.000 0.851 190 E CB -0.959 28.829 29.700 0.147 0.000 0.747 190 E HN 0.366 nan 8.360 nan 0.000 0.462 191 V N 0.829 120.765 119.914 0.038 0.000 2.453 191 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 191 V C 2.376 178.486 176.094 0.028 0.000 1.048 191 V CA 2.148 64.472 62.300 0.041 0.000 1.049 191 V CB -0.492 31.359 31.823 0.047 0.000 0.672 191 V HN 0.220 nan 8.190 nan 0.000 0.457 192 K N -0.523 119.887 120.400 0.017 0.000 1.984 192 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 192 K C 1.936 178.539 176.600 0.005 0.000 1.046 192 K CA 1.767 58.060 56.287 0.011 0.000 0.934 192 K CB -0.472 32.032 32.500 0.006 0.000 0.717 192 K HN 0.357 nan 8.250 nan 0.000 0.438 193 C N 2.022 121.319 119.300 -0.004 0.000 2.503 193 C HA 0.019 4.479 4.460 -0.000 0.000 0.285 193 C C 0.862 175.862 174.990 0.018 0.000 1.473 193 C CA -0.374 58.642 59.018 -0.003 0.000 1.708 193 C CB -1.720 26.006 27.740 -0.023 0.000 1.638 193 C HN 0.269 nan 8.230 nan 0.000 0.585 194 K N 1.603 122.019 120.400 0.027 0.000 2.249 194 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 194 K C -2.348 174.277 176.600 0.042 0.000 1.033 194 K CA -0.946 55.368 56.287 0.044 0.000 0.946 194 K CB 0.511 33.038 32.500 0.045 0.000 1.005 194 K HN -0.022 nan 8.250 nan 0.000 0.469 195 P HA -0.023 nan 4.420 nan 0.000 0.271 195 P C -1.424 175.931 177.300 0.091 0.000 1.238 195 P CA -0.228 62.920 63.100 0.080 0.000 0.794 195 P CB 0.405 32.196 31.700 0.151 0.000 0.959 196 K N 0.596 121.068 120.400 0.120 0.000 2.248 196 K HA 0.152 4.472 4.320 -0.000 0.000 0.281 196 K C 0.769 177.464 176.600 0.159 0.000 1.054 196 K CA -0.273 56.082 56.287 0.114 0.000 0.903 196 K CB -0.021 32.526 32.500 0.078 0.000 1.077 196 K HN 0.148 nan 8.250 nan 0.000 0.474 197 V N 2.652 122.605 119.914 0.064 0.000 2.453 197 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 197 V C 1.856 177.933 176.094 -0.029 0.000 1.068 197 V CA 2.027 64.327 62.300 0.000 0.000 1.070 197 V CB -1.172 30.625 31.823 -0.043 0.000 0.664 197 V HN 0.850 nan 8.190 nan 0.000 0.461 198 G N -0.504 108.306 108.800 0.017 0.000 2.776 198 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.209 198 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.209 198 G C 1.229 176.135 174.900 0.009 0.000 1.145 198 G CA 0.740 45.838 45.100 -0.003 0.000 0.791 198 G HN 0.804 nan 8.290 nan 0.000 0.530 199 Y N -0.448 119.838 120.300 -0.024 0.000 2.231 199 Y HA 0.189 4.739 4.550 -0.000 0.000 0.294 199 Y C 2.349 178.239 175.900 -0.015 0.000 1.120 199 Y CA 0.837 58.925 58.100 -0.020 0.000 1.141 199 Y CB -0.648 37.803 38.460 -0.015 0.000 1.022 199 Y HN 0.092 nan 8.280 nan 0.000 0.523 200 M N 2.401 121.818 119.600 -0.305 0.000 2.144 200 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 200 M C 2.104 178.386 176.300 -0.031 0.000 1.067 200 M CA 1.981 57.175 55.300 -0.176 0.000 1.095 200 M CB -0.697 31.698 32.600 -0.340 0.000 1.365 200 M HN 0.560 nan 8.290 nan 0.000 0.406 201 K N -0.646 119.725 120.400 -0.047 0.000 2.063 201 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 201 K C 1.536 178.142 176.600 0.011 0.000 1.048 201 K CA 1.609 57.885 56.287 -0.020 0.000 0.928 201 K CB -0.763 31.717 32.500 -0.033 0.000 0.713 201 K HN 0.329 nan 8.250 nan 0.000 0.442 202 K N 1.067 121.486 120.400 0.032 0.000 2.505 202 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 202 K C 0.170 176.796 176.600 0.045 0.000 1.025 202 K CA 0.093 56.398 56.287 0.032 0.000 1.086 202 K CB 0.273 32.791 32.500 0.031 0.000 0.840 202 K HN 0.172 nan 8.250 nan 0.000 0.514 203 Q N 0.691 120.534 119.800 0.071 0.000 2.361 203 Q HA 0.084 4.424 4.340 -0.000 0.000 0.250 203 Q C -2.052 173.973 176.000 0.041 0.000 1.023 203 Q CA -1.574 54.272 55.803 0.071 0.000 0.915 203 Q CB 1.148 29.963 28.738 0.127 0.000 1.238 203 Q HN 0.033 nan 8.270 nan 0.000 0.451 204 P HA -0.103 nan 4.420 nan 0.000 0.216 204 P C 0.588 177.900 177.300 0.019 0.000 1.153 204 P CA 0.979 64.089 63.100 0.017 0.000 0.844 204 P CB 0.489 32.195 31.700 0.011 0.000 0.787 205 D N -1.440 118.976 120.400 0.026 0.000 2.389 205 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 205 D C 0.829 177.148 176.300 0.032 0.000 1.055 205 D CA -0.024 53.991 54.000 0.025 0.000 0.856 205 D CB 0.140 40.955 40.800 0.024 0.000 0.957 205 D HN 0.159 nan 8.370 nan 0.000 0.509 206 I N -3.855 116.742 120.570 0.046 0.000 3.436 206 I HA 0.655 4.825 4.170 -0.000 0.000 0.300 206 I C -0.334 175.809 176.117 0.043 0.000 1.131 206 I CA -0.791 60.540 61.300 0.051 0.000 1.001 206 I CB 2.224 40.270 38.000 0.077 0.000 1.305 206 I HN -0.283 nan 8.210 nan 0.000 0.494 207 T N -0.348 114.229 114.554 0.038 0.000 2.894 207 T HA 0.349 4.699 4.350 -0.000 0.000 0.309 207 T C 0.091 174.796 174.700 0.007 0.000 1.208 207 T CA -0.521 61.586 62.100 0.011 0.000 1.016 207 T CB 1.554 70.423 68.868 0.002 0.000 1.192 207 T HN 0.816 nan 8.240 nan 0.000 0.491 208 N N 1.303 119.988 118.700 -0.025 0.000 2.104 208 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 208 N C 2.028 177.545 175.510 0.011 0.000 1.024 208 N CA 1.588 54.621 53.050 -0.029 0.000 0.853 208 N CB -0.064 38.389 38.487 -0.057 0.000 1.008 208 N HN 0.470 nan 8.380 nan 0.000 0.424 209 S N 0.605 116.309 115.700 0.007 0.000 2.392 209 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 209 S C 1.891 176.511 174.600 0.034 0.000 1.041 209 S CA 1.400 59.610 58.200 0.016 0.000 1.100 209 S CB -0.295 62.904 63.200 -0.001 0.000 1.029 209 S HN 0.223 nan 8.310 nan 0.000 0.424 210 M N 0.622 120.240 119.600 0.030 0.000 2.116 210 M HA -0.235 4.245 4.480 -0.000 0.000 0.255 210 M C 2.391 178.730 176.300 0.065 0.000 1.075 210 M CA 2.091 57.415 55.300 0.040 0.000 1.087 210 M CB -0.428 32.196 32.600 0.039 0.000 1.340 210 M HN 0.353 nan 8.290 nan 0.000 0.402 211 R N 0.310 120.855 120.500 0.074 0.000 2.057 211 R HA -0.112 4.228 4.340 -0.000 0.000 0.229 211 R C 2.181 178.542 176.300 0.102 0.000 1.136 211 R CA 1.466 57.626 56.100 0.099 0.000 0.952 211 R CB -0.433 29.934 30.300 0.111 0.000 0.848 211 R HN 0.334 nan 8.270 nan 0.000 0.430 212 A N 2.243 125.118 122.820 0.092 0.000 1.887 212 A HA -0.302 4.018 4.320 -0.000 0.000 0.225 212 A C 2.219 179.880 177.584 0.128 0.000 1.464 212 A CA 2.329 54.436 52.037 0.116 0.000 0.717 212 A CB -1.171 17.906 19.000 0.128 0.000 0.848 212 A HN 0.469 nan 8.150 nan 0.000 0.477 213 I N -0.919 119.719 120.570 0.112 0.000 2.113 213 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 213 I C 2.516 178.739 176.117 0.176 0.000 1.064 213 I CA 2.022 63.396 61.300 0.123 0.000 1.320 213 I CB -0.653 37.393 38.000 0.078 0.000 1.028 213 I HN 0.543 nan 8.210 nan 0.000 0.406 214 L N 0.985 122.304 121.223 0.160 0.000 1.997 214 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 214 L C 2.353 179.401 176.870 0.297 0.000 1.074 214 L CA 2.025 57.001 54.840 0.226 0.000 0.763 214 L CB -0.962 41.195 42.059 0.165 0.000 0.890 214 L HN 0.014 nan 8.230 nan 0.000 0.434 215 V N -0.271 119.751 119.914 0.179 0.000 2.453 215 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 215 V C 2.315 178.463 176.094 0.090 0.000 1.048 215 V CA 1.714 64.080 62.300 0.109 0.000 1.049 215 V CB -0.722 31.135 31.823 0.056 0.000 0.672 215 V HN 0.530 nan 8.190 nan 0.000 0.457 216 D N -0.930 119.544 120.400 0.124 0.000 2.097 216 D HA -0.277 4.363 4.640 -0.000 0.000 0.195 216 D C 1.841 178.220 176.300 0.132 0.000 0.989 216 D CA 1.612 55.679 54.000 0.112 0.000 0.827 216 D CB -0.223 40.662 40.800 0.141 0.000 0.966 216 D HN 0.494 nan 8.370 nan 0.000 0.456 217 W N 0.983 122.312 121.300 0.047 0.000 2.292 217 W HA -0.235 4.425 4.660 -0.000 0.000 0.304 217 W C 1.780 178.331 176.519 0.054 0.000 1.228 217 W CA 1.436 58.812 57.345 0.051 0.000 1.241 217 W CB -0.655 28.834 29.460 0.048 0.000 1.142 217 W HN 0.121 nan 8.180 nan 0.000 0.520 218 L N -0.890 120.252 121.223 -0.136 0.000 2.095 218 L HA -0.195 4.145 4.340 -0.000 0.000 0.204 218 L C 2.379 179.088 176.870 -0.268 0.000 1.080 218 L CA 1.202 55.842 54.840 -0.333 0.000 0.759 218 L CB -0.937 41.065 42.059 -0.096 0.000 0.914 218 L HN -0.191 nan 8.230 nan 0.000 0.439 219 V N -0.216 119.621 119.914 -0.128 0.000 2.252 219 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 219 V C 2.292 178.341 176.094 -0.075 0.000 1.056 219 V CA 2.030 64.286 62.300 -0.074 0.000 1.022 219 V CB -0.670 31.137 31.823 -0.026 0.000 0.641 219 V HN 0.464 nan 8.190 nan 0.000 0.445 220 E N -0.058 120.092 120.200 -0.084 0.000 2.068 220 E HA -0.261 4.089 4.350 -0.000 0.000 0.207 220 E C 2.263 178.790 176.600 -0.123 0.000 1.032 220 E CA 2.124 58.479 56.400 -0.076 0.000 0.839 220 E CB -0.397 29.276 29.700 -0.046 0.000 0.758 220 E HN 0.411 nan 8.360 nan 0.000 0.457 221 V N 0.651 120.364 119.914 -0.334 0.000 2.380 221 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 221 V C 2.279 178.320 176.094 -0.089 0.000 1.063 221 V CA 2.030 64.156 62.300 -0.290 0.000 1.055 221 V CB -1.011 30.436 31.823 -0.626 0.000 0.657 221 V HN 0.503 nan 8.190 nan 0.000 0.455 222 G N -0.929 107.814 108.800 -0.096 0.000 2.442 222 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 222 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 222 G C 1.523 176.455 174.900 0.054 0.000 1.141 222 G CA 0.822 45.919 45.100 -0.005 0.000 0.763 222 G HN 0.476 nan 8.290 nan 0.000 0.554 223 E N 0.244 120.467 120.200 0.039 0.000 2.033 223 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 223 E C 2.337 178.973 176.600 0.061 0.000 0.979 223 E CA 0.839 57.269 56.400 0.050 0.000 0.802 223 E CB -0.469 29.252 29.700 0.036 0.000 0.763 223 E HN 0.470 nan 8.360 nan 0.000 0.449 224 E N -0.456 119.796 120.200 0.087 0.000 2.187 224 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 224 E C 0.852 177.434 176.600 -0.030 0.000 1.004 224 E CA 1.245 57.687 56.400 0.071 0.000 0.813 224 E CB -0.139 29.678 29.700 0.196 0.000 0.736 224 E HN 0.261 nan 8.360 nan 0.000 0.468 225 Y N -0.402 119.871 120.300 -0.044 0.000 2.481 225 Y HA 0.335 4.885 4.550 -0.000 0.000 0.247 225 Y C -0.083 175.802 175.900 -0.025 0.000 1.151 225 Y CA -0.158 57.909 58.100 -0.054 0.000 1.238 225 Y CB 0.737 39.139 38.460 -0.097 0.000 1.179 225 Y HN -0.155 nan 8.280 nan 0.000 0.524 226 K N 0.650 121.109 120.400 0.098 0.000 3.125 226 K HA -0.185 4.135 4.320 -0.000 0.000 0.268 226 K C -0.696 175.959 176.600 0.091 0.000 1.078 226 K CA 0.362 56.689 56.287 0.066 0.000 0.775 226 K CB -2.159 30.357 32.500 0.027 0.000 1.253 226 K HN 0.334 nan 8.250 nan 0.000 0.486 227 L N 1.188 122.477 121.223 0.110 0.000 2.418 227 L HA 0.171 4.511 4.340 -0.000 0.000 0.265 227 L C 1.356 178.283 176.870 0.095 0.000 1.143 227 L CA -0.689 54.213 54.840 0.103 0.000 0.809 227 L CB 0.376 42.498 42.059 0.106 0.000 1.124 227 L HN 0.055 nan 8.230 nan 0.000 0.456 228 Q N 1.557 121.411 119.800 0.091 0.000 2.333 228 Q HA -0.060 4.280 4.340 -0.000 0.000 0.299 228 Q C 0.705 176.772 176.000 0.112 0.000 1.067 228 Q CA 0.118 55.978 55.803 0.095 0.000 0.943 228 Q CB 0.300 29.085 28.738 0.078 0.000 1.233 228 Q HN 0.503 nan 8.270 nan 0.000 0.401 229 N N 2.108 120.896 118.700 0.146 0.000 2.091 229 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 229 N C 1.497 177.122 175.510 0.191 0.000 1.021 229 N CA 1.663 54.826 53.050 0.188 0.000 0.862 229 N CB -0.041 38.593 38.487 0.245 0.000 1.018 229 N HN 0.608 nan 8.380 nan 0.000 0.429 230 E N 0.450 120.715 120.200 0.108 0.000 2.038 230 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 230 E C 1.537 178.177 176.600 0.067 0.000 1.000 230 E CA 1.952 58.387 56.400 0.059 0.000 0.803 230 E CB -0.605 29.099 29.700 0.008 0.000 0.750 230 E HN 0.291 nan 8.360 nan 0.000 0.448 231 T N 1.879 116.470 114.554 0.061 0.000 2.616 231 T HA -0.316 4.034 4.350 -0.000 0.000 0.261 231 T C 1.749 176.430 174.700 -0.032 0.000 1.105 231 T CA 1.862 63.980 62.100 0.030 0.000 1.159 231 T CB -0.779 68.125 68.868 0.060 0.000 0.856 231 T HN 0.206 nan 8.240 nan 0.000 0.449 232 L N -0.171 121.057 121.223 0.008 0.000 1.978 232 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 232 L C 2.617 179.422 176.870 -0.107 0.000 1.075 232 L CA 2.252 57.062 54.840 -0.050 0.000 0.767 232 L CB -0.520 41.526 42.059 -0.021 0.000 0.890 232 L HN 0.437 nan 8.230 nan 0.000 0.434 233 H N -0.805 118.192 119.070 -0.123 0.000 2.352 233 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 233 H C 2.112 177.295 175.328 -0.243 0.000 1.097 233 H CA 1.771 57.732 56.048 -0.144 0.000 1.311 233 H CB -0.214 29.475 29.762 -0.122 0.000 1.377 233 H HN 0.243 nan 8.280 nan 0.000 0.504 234 L N -0.391 120.703 121.223 -0.215 0.000 2.027 234 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 234 L C 2.744 179.040 176.870 -0.957 0.000 1.074 234 L CA 1.036 55.526 54.840 -0.583 0.000 0.745 234 L CB -0.610 41.074 42.059 -0.626 0.000 0.898 234 L HN 0.329 nan 8.230 nan 0.000 0.433 235 A N -0.275 122.134 122.820 -0.685 0.000 1.915 235 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 235 A C 2.325 179.755 177.584 -0.256 0.000 1.198 235 A CA 2.475 54.227 52.037 -0.475 0.000 0.647 235 A CB -1.129 17.748 19.000 -0.206 0.000 0.825 235 A HN 0.233 nan 8.150 nan 0.000 0.456 236 V N 0.963 120.759 119.914 -0.196 0.000 2.427 236 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 236 V C 2.455 178.528 176.094 -0.035 0.000 1.051 236 V CA 2.048 64.300 62.300 -0.080 0.000 1.048 236 V CB -1.047 30.722 31.823 -0.091 0.000 0.666 236 V HN 0.783 nan 8.190 nan 0.000 0.456 237 N N -0.284 118.360 118.700 -0.093 0.000 2.104 237 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 237 N C 1.997 177.599 175.510 0.153 0.000 1.024 237 N CA 1.800 54.858 53.050 0.012 0.000 0.853 237 N CB -0.153 38.330 38.487 -0.007 0.000 1.008 237 N HN 0.471 nan 8.380 nan 0.000 0.424 238 Y N 1.906 122.174 120.300 -0.054 0.000 2.081 238 Y HA -0.154 4.396 4.550 0.000 0.000 0.280 238 Y C 2.608 178.496 175.900 -0.019 0.000 1.163 238 Y CA 0.565 58.630 58.100 -0.059 0.000 1.135 238 Y CB -1.012 37.386 38.460 -0.103 0.000 0.970 238 Y HN 0.080 nan 8.280 nan 0.000 0.498 239 I N -0.137 120.515 120.570 0.138 0.000 2.179 239 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 239 I C 1.877 178.044 176.117 0.084 0.000 1.088 239 I CA 1.780 63.135 61.300 0.092 0.000 1.357 239 I CB -0.796 37.246 38.000 0.071 0.000 1.051 239 I HN 0.156 nan 8.210 nan 0.000 0.409 240 D N 1.076 121.523 120.400 0.077 0.000 2.178 240 D HA -0.149 4.490 4.640 -0.000 0.000 0.201 240 D C 2.363 178.598 176.300 -0.108 0.000 0.980 240 D CA 1.245 55.268 54.000 0.039 0.000 0.842 240 D CB -0.125 40.775 40.800 0.166 0.000 0.948 240 D HN 0.372 nan 8.370 nan 0.000 0.472 241 R N -0.705 119.789 120.500 -0.011 0.000 2.127 241 R HA 0.038 4.378 4.340 -0.000 0.000 0.217 241 R C 2.137 178.374 176.300 -0.105 0.000 1.074 241 R CA 0.227 56.292 56.100 -0.057 0.000 0.991 241 R CB -0.290 30.007 30.300 -0.004 0.000 0.895 241 R HN 0.147 nan 8.270 nan 0.000 0.450 242 F N 1.005 120.852 119.950 -0.171 0.000 2.146 242 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 242 F C 1.582 177.253 175.800 -0.216 0.000 1.096 242 F CA 1.328 59.229 58.000 -0.165 0.000 1.275 242 F CB 0.122 39.045 39.000 -0.128 0.000 1.008 242 F HN -0.119 nan 8.300 nan 0.000 0.480 243 L N -0.993 120.145 121.223 -0.143 0.000 2.492 243 L HA -0.073 4.267 4.340 -0.000 0.000 0.223 243 L C 2.398 178.902 176.870 -0.610 0.000 1.132 243 L CA 0.479 55.123 54.840 -0.326 0.000 0.850 243 L CB -0.613 41.222 42.059 -0.373 0.000 0.966 243 L HN 0.069 nan 8.230 nan 0.000 0.454 244 S N -0.616 114.709 115.700 -0.625 0.000 2.442 244 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 244 S C 1.911 176.355 174.600 -0.261 0.000 1.007 244 S CA 1.531 59.461 58.200 -0.450 0.000 0.965 244 S CB 0.007 63.054 63.200 -0.254 0.000 0.773 244 S HN 0.583 nan 8.310 nan 0.000 0.504 245 S N -0.973 114.541 115.700 -0.309 0.000 2.787 245 S HA 0.413 4.883 4.470 -0.000 0.000 0.255 245 S C 0.007 174.416 174.600 -0.318 0.000 1.051 245 S CA -0.583 57.458 58.200 -0.266 0.000 1.124 245 S CB 0.291 63.329 63.200 -0.270 0.000 1.104 245 S HN 0.180 nan 8.310 nan 0.000 0.623 246 M N 2.275 121.640 119.600 -0.392 0.000 2.149 246 M HA 0.429 4.909 4.480 -0.000 0.000 0.273 246 M C -0.966 175.212 176.300 -0.203 0.000 0.972 246 M CA -0.151 54.919 55.300 -0.384 0.000 0.984 246 M CB 1.604 33.750 32.600 -0.758 0.000 1.699 246 M HN -0.007 nan 8.290 nan 0.000 0.462 247 S N 2.196 117.828 115.700 -0.113 0.000 2.531 247 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 247 S C 0.061 174.655 174.600 -0.009 0.000 1.305 247 S CA -0.384 57.791 58.200 -0.040 0.000 1.058 247 S CB 0.625 63.809 63.200 -0.027 0.000 0.899 247 S HN 0.461 nan 8.310 nan 0.000 0.493 248 V N 4.348 124.282 119.914 0.033 0.000 2.864 248 V HA 0.478 4.598 4.120 -0.000 0.000 0.314 248 V C -0.364 175.759 176.094 0.050 0.000 1.073 248 V CA -0.995 61.343 62.300 0.063 0.000 0.956 248 V CB 1.825 33.715 31.823 0.111 0.000 1.023 248 V HN 0.565 nan 8.190 nan 0.000 0.435 249 L N 2.907 124.156 121.223 0.044 0.000 2.421 249 L HA 0.471 4.811 4.340 -0.000 0.000 0.263 249 L C 1.843 178.739 176.870 0.042 0.000 1.122 249 L CA 0.075 54.937 54.840 0.037 0.000 0.804 249 L CB 0.814 42.892 42.059 0.031 0.000 1.150 249 L HN 0.767 nan 8.230 nan 0.000 0.457 250 R N 0.979 121.500 120.500 0.035 0.000 2.083 250 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 250 R C 1.647 177.971 176.300 0.039 0.000 1.137 250 R CA 1.418 57.538 56.100 0.032 0.000 0.951 250 R CB -1.310 29.001 30.300 0.019 0.000 0.851 250 R HN 0.758 nan 8.270 nan 0.000 0.434 251 G N 1.687 110.511 108.800 0.040 0.000 2.606 251 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 251 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 251 G C 1.503 176.476 174.900 0.123 0.000 1.152 251 G CA 1.182 46.321 45.100 0.065 0.000 0.765 251 G HN 0.249 nan 8.290 nan 0.000 0.595 252 K N -0.604 119.843 120.400 0.077 0.000 2.354 252 K HA 0.263 4.583 4.320 -0.000 0.000 0.194 252 K C 2.161 178.754 176.600 -0.012 0.000 1.038 252 K CA -0.280 56.023 56.287 0.026 0.000 1.052 252 K CB 0.063 32.557 32.500 -0.010 0.000 0.861 252 K HN 0.304 nan 8.250 nan 0.000 0.535 253 L N 2.115 123.360 121.223 0.037 0.000 2.079 253 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 253 L C 2.264 179.146 176.870 0.019 0.000 1.081 253 L CA 1.865 56.722 54.840 0.028 0.000 0.752 253 L CB -0.468 41.622 42.059 0.051 0.000 0.896 253 L HN 0.191 nan 8.230 nan 0.000 0.433 254 Q N -1.410 118.430 119.800 0.067 0.000 2.297 254 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 254 Q C 2.042 178.100 176.000 0.096 0.000 0.981 254 Q CA 1.697 57.543 55.803 0.070 0.000 0.876 254 Q CB -0.145 28.616 28.738 0.038 0.000 0.921 254 Q HN 0.546 nan 8.270 nan 0.000 0.446 255 L N -1.298 119.846 121.223 -0.131 0.000 2.162 255 L HA -0.027 4.312 4.340 -0.000 0.000 0.205 255 L C 1.879 178.580 176.870 -0.282 0.000 1.086 255 L CA 1.040 55.599 54.840 -0.468 0.000 0.778 255 L CB -0.276 41.172 42.059 -1.018 0.000 0.928 255 L HN 0.011 nan 8.230 nan 0.000 0.446 256 V N 0.437 120.195 119.914 -0.259 0.000 2.343 256 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 256 V C 2.636 178.599 176.094 -0.219 0.000 1.051 256 V CA 1.756 63.834 62.300 -0.370 0.000 1.036 256 V CB -1.702 29.912 31.823 -0.349 0.000 0.654 256 V HN 0.614 nan 8.190 nan 0.000 0.451 257 G N -0.328 108.437 108.800 -0.058 0.000 2.586 257 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 257 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 257 G C 1.712 176.660 174.900 0.080 0.000 1.216 257 G CA 1.812 46.956 45.100 0.073 0.000 0.786 257 G HN 0.434 nan 8.290 nan 0.000 0.583 258 T N 1.534 116.175 114.554 0.145 0.000 2.720 258 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 258 T C 2.797 177.384 174.700 -0.189 0.000 1.037 258 T CA 1.874 64.045 62.100 0.119 0.000 1.144 258 T CB -0.490 68.498 68.868 0.200 0.000 0.864 258 T HN 0.427 nan 8.240 nan 0.000 0.444 259 A N 1.387 124.095 122.820 -0.187 0.000 1.908 259 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 259 A C 2.647 180.098 177.584 -0.221 0.000 1.181 259 A CA 2.088 53.974 52.037 -0.252 0.000 0.627 259 A CB -1.193 17.650 19.000 -0.263 0.000 0.818 259 A HN 0.532 nan 8.150 nan 0.000 0.445 260 A N -1.287 121.443 122.820 -0.150 0.000 1.865 260 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 260 A C 2.169 179.726 177.584 -0.046 0.000 1.191 260 A CA 2.431 54.464 52.037 -0.007 0.000 0.623 260 A CB -0.523 18.485 19.000 0.014 0.000 0.826 260 A HN 0.467 nan 8.150 nan 0.000 0.444 261 M N -0.743 118.761 119.600 -0.159 0.000 2.086 261 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 261 M C 1.999 178.042 176.300 -0.429 0.000 1.067 261 M CA 1.596 56.770 55.300 -0.210 0.000 1.116 261 M CB -0.983 31.533 32.600 -0.141 0.000 1.348 261 M HN 0.440 nan 8.290 nan 0.000 0.407 262 L N -0.400 120.276 121.223 -0.913 0.000 2.042 262 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 262 L C 1.972 178.679 176.870 -0.273 0.000 1.076 262 L CA 1.918 56.144 54.840 -1.023 0.000 0.749 262 L CB -0.726 40.811 42.059 -0.871 0.000 0.893 262 L HN 0.367 nan 8.230 nan 0.000 0.432 263 L N -0.625 120.521 121.223 -0.129 0.000 2.023 263 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 263 L C 2.751 179.742 176.870 0.201 0.000 1.073 263 L CA 1.195 56.061 54.840 0.043 0.000 0.745 263 L CB -1.106 40.961 42.059 0.015 0.000 0.900 263 L HN 0.330 nan 8.230 nan 0.000 0.435 264 A N 0.119 123.085 122.820 0.243 0.000 1.869 264 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 264 A C 2.484 180.182 177.584 0.190 0.000 1.203 264 A CA 2.657 54.800 52.037 0.176 0.000 0.638 264 A CB -1.111 17.814 19.000 -0.124 0.000 0.831 264 A HN 0.447 nan 8.150 nan 0.000 0.450 265 S N 0.399 116.180 115.700 0.135 0.000 2.380 265 S HA -0.303 4.167 4.470 -0.000 0.000 0.229 265 S C 1.878 176.574 174.600 0.161 0.000 1.050 265 S CA 1.873 60.175 58.200 0.169 0.000 1.100 265 S CB -0.527 62.827 63.200 0.257 0.000 0.984 265 S HN 0.661 nan 8.310 nan 0.000 0.434 266 K N 0.373 120.867 120.400 0.155 0.000 2.089 266 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 266 K C 1.927 178.601 176.600 0.123 0.000 1.048 266 K CA 1.680 58.043 56.287 0.126 0.000 0.926 266 K CB -0.445 32.124 32.500 0.115 0.000 0.714 266 K HN 0.489 nan 8.250 nan 0.000 0.448 267 F N 1.558 121.548 119.950 0.066 0.000 2.367 267 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 267 F C 2.024 177.845 175.800 0.035 0.000 1.094 267 F CA 1.197 59.236 58.000 0.064 0.000 1.409 267 F CB 0.298 39.368 39.000 0.117 0.000 1.064 267 F HN -0.063 nan 8.300 nan 0.000 0.528 268 E N -0.191 120.113 120.200 0.172 0.000 2.541 268 E HA 0.125 4.475 4.350 -0.000 0.000 0.219 268 E C -0.363 176.253 176.600 0.028 0.000 0.922 268 E CA 0.054 56.532 56.400 0.130 0.000 1.095 268 E CB 0.235 30.087 29.700 0.253 0.000 1.112 268 E HN 0.198 nan 8.360 nan 0.000 0.516 269 E N 0.836 121.047 120.200 0.018 0.000 2.199 269 E HA 0.184 4.534 4.350 -0.000 0.000 0.269 269 E C 0.996 177.557 176.600 -0.065 0.000 0.899 269 E CA -0.541 55.869 56.400 0.017 0.000 0.772 269 E CB 1.527 31.274 29.700 0.080 0.000 1.155 269 E HN 0.066 nan 8.360 nan 0.000 0.408 270 I N 1.110 121.622 120.570 -0.098 0.000 2.264 270 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 270 I C 0.239 175.996 176.117 -0.601 0.000 1.111 270 I CA 1.701 62.818 61.300 -0.305 0.000 1.382 270 I CB -0.387 37.464 38.000 -0.248 0.000 1.060 270 I HN 0.398 nan 8.210 nan 0.000 0.418 271 Y N 0.898 121.219 120.300 0.034 0.000 2.361 271 Y HA 0.437 4.987 4.550 -0.000 0.000 0.328 271 Y C -2.275 173.665 175.900 0.067 0.000 1.044 271 Y CA -2.673 55.453 58.100 0.043 0.000 1.085 271 Y CB 1.317 39.797 38.460 0.034 0.000 1.194 271 Y HN -0.081 nan 8.280 nan 0.000 0.438 272 P HA 0.387 nan 4.420 nan 0.000 0.281 272 P C -2.701 174.719 177.300 0.200 0.000 1.264 272 P CA -1.973 61.252 63.100 0.209 0.000 0.824 272 P CB 0.542 32.374 31.700 0.220 0.000 1.092 273 P HA 0.047 nan 4.420 nan 0.000 0.265 273 P C 0.073 177.423 177.300 0.083 0.000 1.187 273 P CA 0.511 63.626 63.100 0.024 0.000 0.766 273 P CB 0.281 31.746 31.700 -0.392 0.000 0.820 274 E N 0.739 120.980 120.200 0.068 0.000 2.408 274 E HA -0.008 4.342 4.350 -0.000 0.000 0.259 274 E C 1.120 177.809 176.600 0.148 0.000 1.110 274 E CA -0.409 56.056 56.400 0.109 0.000 0.929 274 E CB 0.586 30.328 29.700 0.069 0.000 0.971 274 E HN 0.126 nan 8.360 nan 0.000 0.438 275 V N 2.445 122.474 119.914 0.192 0.000 2.490 275 V HA -0.284 3.835 4.120 -0.000 0.000 0.250 275 V C 1.961 178.187 176.094 0.221 0.000 1.061 275 V CA 2.200 64.663 62.300 0.272 0.000 1.064 275 V CB -0.624 31.314 31.823 0.192 0.000 0.670 275 V HN 0.821 nan 8.190 nan 0.000 0.461 276 A N 0.057 122.961 122.820 0.140 0.000 1.884 276 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 276 A C 2.142 179.811 177.584 0.143 0.000 1.197 276 A CA 2.094 54.209 52.037 0.129 0.000 0.637 276 A CB -0.476 18.576 19.000 0.087 0.000 0.827 276 A HN 0.609 nan 8.150 nan 0.000 0.450 277 E N -1.109 119.126 120.200 0.059 0.000 2.153 277 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 277 E C 1.736 178.307 176.600 -0.048 0.000 0.988 277 E CA 0.962 57.381 56.400 0.033 0.000 0.811 277 E CB -0.423 29.268 29.700 -0.015 0.000 0.746 277 E HN 0.670 nan 8.360 nan 0.000 0.466 278 F N 0.976 120.956 119.950 0.050 0.000 2.234 278 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 278 F C 2.395 178.269 175.800 0.124 0.000 1.087 278 F CA 0.539 58.558 58.000 0.031 0.000 1.340 278 F CB -0.498 38.515 39.000 0.022 0.000 1.031 278 F HN -0.171 nan 8.300 nan 0.000 0.500 279 V N -1.187 118.911 119.914 0.307 0.000 2.323 279 V HA -0.317 3.803 4.120 -0.000 0.000 0.244 279 V C 2.072 178.295 176.094 0.216 0.000 1.041 279 V CA 1.773 64.222 62.300 0.249 0.000 1.025 279 V CB -1.060 30.883 31.823 0.200 0.000 0.656 279 V HN 0.343 nan 8.190 nan 0.000 0.451 280 Y N 1.858 122.227 120.300 0.114 0.000 2.069 280 Y HA -0.336 4.213 4.550 -0.000 0.000 0.278 280 Y C 2.347 178.331 175.900 0.140 0.000 1.175 280 Y CA 2.570 60.734 58.100 0.107 0.000 1.134 280 Y CB -0.420 38.100 38.460 0.099 0.000 0.965 280 Y HN 0.391 nan 8.280 nan 0.000 0.498 281 I N -1.306 119.436 120.570 0.287 0.000 2.623 281 I HA -0.231 3.939 4.170 -0.000 0.000 0.261 281 I C 1.940 178.230 176.117 0.288 0.000 1.204 281 I CA 1.927 63.397 61.300 0.284 0.000 1.444 281 I CB -1.079 37.106 38.000 0.309 0.000 1.094 281 I HN 0.375 nan 8.210 nan 0.000 0.451 282 T N -3.345 111.307 114.554 0.163 0.000 3.107 282 T HA 0.146 4.496 4.350 -0.000 0.000 0.249 282 T C 0.474 175.090 174.700 -0.139 0.000 1.096 282 T CA 0.341 62.447 62.100 0.010 0.000 1.012 282 T CB -0.547 68.325 68.868 0.008 0.000 0.977 282 T HN 0.466 nan 8.240 nan 0.000 0.527 283 D N 2.365 122.661 120.400 -0.174 0.000 2.767 283 D HA -0.102 4.538 4.640 -0.000 0.000 0.239 283 D C -0.968 175.230 176.300 -0.169 0.000 1.103 283 D CA 0.760 54.630 54.000 -0.216 0.000 0.710 283 D CB -1.536 39.156 40.800 -0.180 0.000 1.084 283 D HN 0.637 nan 8.370 nan 0.000 0.435 284 D N -0.742 119.584 120.400 -0.124 0.000 5.309 284 D HA -0.230 4.410 4.640 -0.000 0.000 0.182 284 D C 1.108 177.322 176.300 -0.144 0.000 1.247 284 D CA 1.245 55.199 54.000 -0.078 0.000 0.736 284 D CB -0.863 39.926 40.800 -0.018 0.000 1.212 284 D HN 0.392 nan 8.370 nan 0.000 0.637 285 T N -0.721 113.673 114.554 -0.266 0.000 2.821 285 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 285 T C 0.512 174.892 174.700 -0.533 0.000 1.046 285 T CA 1.041 62.847 62.100 -0.489 0.000 1.139 285 T CB -0.056 68.305 68.868 -0.845 0.000 0.871 285 T HN 0.351 nan 8.240 nan 0.000 0.454 286 Y N 0.809 121.101 120.300 -0.014 0.000 2.562 286 Y HA 0.504 5.053 4.550 -0.000 0.000 0.343 286 Y C 0.687 176.599 175.900 0.019 0.000 1.025 286 Y CA -2.187 55.913 58.100 -0.000 0.000 1.082 286 Y CB 0.727 39.187 38.460 0.000 0.000 1.264 286 Y HN -0.088 nan 8.280 nan 0.000 0.478 287 T N -2.318 112.350 114.554 0.190 0.000 2.874 287 T HA 0.223 4.573 4.350 -0.000 0.000 0.281 287 T C 1.179 175.952 174.700 0.121 0.000 0.994 287 T CA -0.643 61.529 62.100 0.120 0.000 1.015 287 T CB 1.222 70.141 68.868 0.085 0.000 1.028 287 T HN 0.777 nan 8.240 nan 0.000 0.523 288 K N 0.854 121.315 120.400 0.102 0.000 2.074 288 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 288 K C 2.243 178.883 176.600 0.066 0.000 1.048 288 K CA 1.523 57.866 56.287 0.094 0.000 0.926 288 K CB -0.195 32.354 32.500 0.082 0.000 0.713 288 K HN 0.604 nan 8.250 nan 0.000 0.444 289 K N 0.501 120.933 120.400 0.053 0.000 2.103 289 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 289 K C 2.010 178.624 176.600 0.022 0.000 1.048 289 K CA 1.996 58.303 56.287 0.033 0.000 0.930 289 K CB 0.008 32.526 32.500 0.030 0.000 0.716 289 K HN 0.472 nan 8.250 nan 0.000 0.444 290 Q N -0.212 119.607 119.800 0.030 0.000 2.187 290 Q HA -0.046 4.294 4.340 -0.000 0.000 0.199 290 Q C 2.072 178.048 176.000 -0.039 0.000 0.957 290 Q CA 0.764 56.562 55.803 -0.008 0.000 0.857 290 Q CB 0.089 28.817 28.738 -0.017 0.000 0.929 290 Q HN 0.062 nan 8.270 nan 0.000 0.453 291 V N 0.971 120.884 119.914 -0.002 0.000 2.407 291 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 291 V C 1.942 178.015 176.094 -0.035 0.000 1.055 291 V CA 1.352 63.637 62.300 -0.024 0.000 1.049 291 V CB -0.282 31.564 31.823 0.039 0.000 0.662 291 V HN 0.251 nan 8.190 nan 0.000 0.455 292 L N -0.829 120.389 121.223 -0.008 0.000 2.209 292 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 292 L C 2.483 179.349 176.870 -0.007 0.000 1.094 292 L CA 1.510 56.345 54.840 -0.009 0.000 0.790 292 L CB -0.687 41.370 42.059 -0.003 0.000 0.932 292 L HN 0.164 nan 8.230 nan 0.000 0.447 293 R N -1.309 119.187 120.500 -0.007 0.000 2.115 293 R HA -0.099 4.241 4.340 -0.000 0.000 0.226 293 R C 2.055 178.366 176.300 0.018 0.000 1.100 293 R CA 1.276 57.389 56.100 0.021 0.000 0.980 293 R CB -0.353 29.952 30.300 0.009 0.000 0.875 293 R HN 0.279 nan 8.270 nan 0.000 0.445 294 M N 1.326 120.895 119.600 -0.052 0.000 2.200 294 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 294 M C 1.976 178.192 176.300 -0.140 0.000 1.066 294 M CA 1.653 56.880 55.300 -0.121 0.000 1.127 294 M CB -0.175 32.302 32.600 -0.206 0.000 1.379 294 M HN 0.084 nan 8.290 nan 0.000 0.420 295 E N -1.206 118.932 120.200 -0.104 0.000 2.118 295 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 295 E C 2.117 178.682 176.600 -0.059 0.000 0.992 295 E CA 1.609 57.944 56.400 -0.109 0.000 0.804 295 E CB -0.564 29.095 29.700 -0.067 0.000 0.741 295 E HN 0.787 nan 8.360 nan 0.000 0.458 296 H N -0.394 118.612 119.070 -0.107 0.000 2.363 296 H HA -0.092 4.464 4.556 -0.000 0.000 0.301 296 H C 2.254 177.534 175.328 -0.081 0.000 1.074 296 H CA 1.064 57.062 56.048 -0.084 0.000 1.354 296 H CB 0.197 29.939 29.762 -0.032 0.000 1.397 296 H HN 0.257 nan 8.280 nan 0.000 0.516 297 L N 1.043 122.247 121.223 -0.031 0.000 1.989 297 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 297 L C 2.466 179.346 176.870 0.016 0.000 1.071 297 L CA 1.248 56.080 54.840 -0.013 0.000 0.749 297 L CB -1.116 40.991 42.059 0.079 0.000 0.890 297 L HN 0.080 nan 8.230 nan 0.000 0.431 298 V N -0.119 119.781 119.914 -0.023 0.000 2.215 298 V HA -0.397 3.723 4.120 -0.000 0.000 0.249 298 V C 2.668 178.643 176.094 -0.199 0.000 1.054 298 V CA 2.351 64.609 62.300 -0.071 0.000 1.012 298 V CB -0.744 30.906 31.823 -0.288 0.000 0.639 298 V HN 0.492 nan 8.190 nan 0.000 0.448 299 L N -0.064 120.936 121.223 -0.371 0.000 2.082 299 L HA -0.348 3.992 4.340 -0.000 0.000 0.223 299 L C 2.552 179.115 176.870 -0.511 0.000 1.086 299 L CA 2.731 57.175 54.840 -0.661 0.000 0.793 299 L CB -0.737 40.731 42.059 -0.985 0.000 0.896 299 L HN 0.447 nan 8.230 nan 0.000 0.441 300 K N -0.256 119.950 120.400 -0.324 0.000 2.076 300 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 300 K C 2.023 178.552 176.600 -0.117 0.000 1.051 300 K CA 1.089 57.261 56.287 -0.192 0.000 0.949 300 K CB -0.038 32.347 32.500 -0.191 0.000 0.726 300 K HN 0.073 nan 8.250 nan 0.000 0.443 301 V N 1.959 121.816 119.914 -0.094 0.000 2.380 301 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 301 V C 2.106 178.139 176.094 -0.103 0.000 1.063 301 V CA 1.564 63.800 62.300 -0.107 0.000 1.055 301 V CB -0.319 31.421 31.823 -0.138 0.000 0.657 301 V HN 0.362 nan 8.190 nan 0.000 0.455 302 L N 0.643 121.793 121.223 -0.123 0.000 2.612 302 L HA 0.073 4.413 4.340 -0.000 0.000 0.230 302 L C 1.067 177.875 176.870 -0.103 0.000 1.140 302 L CA 0.396 55.153 54.840 -0.140 0.000 0.896 302 L CB -0.730 41.178 42.059 -0.250 0.000 1.065 302 L HN 0.623 nan 8.230 nan 0.000 0.447 303 T N -2.766 111.756 114.554 -0.053 0.000 3.213 303 T HA -0.319 4.030 4.350 -0.000 0.000 0.427 303 T C 0.524 175.313 174.700 0.149 0.000 0.772 303 T CA 0.352 62.485 62.100 0.055 0.000 2.150 303 T CB -2.407 66.487 68.868 0.043 0.000 1.655 303 T HN 0.344 nan 8.240 nan 0.000 0.584 304 F N -0.827 119.068 119.950 -0.092 0.000 3.113 304 F HA -0.215 4.312 4.527 -0.000 0.000 0.277 304 F C 0.878 176.624 175.800 -0.090 0.000 0.885 304 F CA 1.481 59.429 58.000 -0.087 0.000 0.950 304 F CB -1.042 37.932 39.000 -0.043 0.000 1.095 304 F HN 0.515 nan 8.300 nan 0.000 0.549 305 D N 1.680 122.076 120.400 -0.007 0.000 2.508 305 D HA 0.210 4.850 4.640 -0.000 0.000 0.224 305 D C 1.305 177.526 176.300 -0.133 0.000 1.171 305 D CA 0.031 54.018 54.000 -0.022 0.000 1.006 305 D CB 0.191 40.979 40.800 -0.021 0.000 1.073 305 D HN 0.336 nan 8.370 nan 0.000 0.513 306 L N 0.142 121.275 121.223 -0.149 0.000 2.416 306 L HA 0.173 4.513 4.340 -0.000 0.000 0.216 306 L C 1.386 177.980 176.870 -0.461 0.000 1.098 306 L CA 0.074 54.710 54.840 -0.340 0.000 0.840 306 L CB 0.012 41.832 42.059 -0.398 0.000 0.981 306 L HN 0.129 nan 8.230 nan 0.000 0.462 307 A N 1.689 124.334 122.820 -0.292 0.000 2.906 307 A HA 0.559 4.879 4.320 -0.000 0.000 0.289 307 A C 0.541 178.020 177.584 -0.175 0.000 1.675 307 A CA -0.141 51.723 52.037 -0.289 0.000 1.372 307 A CB -0.624 18.444 19.000 0.113 0.000 1.091 307 A HN 0.236 nan 8.150 nan 0.000 0.579 308 A N 4.640 127.343 122.820 -0.194 0.000 2.289 308 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 308 A C -2.195 175.296 177.584 -0.154 0.000 1.208 308 A CA -1.752 50.213 52.037 -0.121 0.000 0.845 308 A CB 0.166 19.141 19.000 -0.042 0.000 1.125 308 A HN 0.595 nan 8.150 nan 0.000 0.517 309 P HA 0.188 nan 4.420 nan 0.000 0.268 309 P C -0.152 177.052 177.300 -0.159 0.000 1.205 309 P CA 0.439 63.392 63.100 -0.246 0.000 0.771 309 P CB 0.837 32.411 31.700 -0.209 0.000 0.858 310 T N -2.008 112.407 114.554 -0.233 0.000 2.883 310 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 310 T C 1.213 175.833 174.700 -0.132 0.000 1.117 310 T CA -0.789 61.235 62.100 -0.127 0.000 1.006 310 T CB 0.684 69.458 68.868 -0.156 0.000 1.191 310 T HN 0.027 nan 8.240 nan 0.000 0.508 311 V N 1.286 121.189 119.914 -0.019 0.000 2.231 311 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 311 V C 2.720 178.675 176.094 -0.232 0.000 1.054 311 V CA 2.442 64.730 62.300 -0.020 0.000 1.015 311 V CB -1.605 30.261 31.823 0.072 0.000 0.638 311 V HN 0.983 nan 8.190 nan 0.000 0.444 312 N N 0.362 118.729 118.700 -0.556 0.000 2.157 312 N HA -0.328 4.412 4.740 -0.000 0.000 0.198 312 N C 1.901 177.147 175.510 -0.441 0.000 0.987 312 N CA 2.678 55.385 53.050 -0.572 0.000 0.899 312 N CB -0.436 37.591 38.487 -0.767 0.000 1.077 312 N HN 0.668 nan 8.380 nan 0.000 0.586 313 Q N -1.680 117.847 119.800 -0.456 0.000 2.124 313 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 313 Q C 1.925 177.571 176.000 -0.590 0.000 0.977 313 Q CA 1.364 56.871 55.803 -0.494 0.000 0.850 313 Q CB -0.165 28.247 28.738 -0.543 0.000 0.901 313 Q HN 0.402 nan 8.270 nan 0.000 0.429 314 F N 0.486 120.155 119.950 -0.469 0.000 2.060 314 F HA -0.191 4.336 4.527 -0.000 0.000 0.295 314 F C 2.083 177.331 175.800 -0.920 0.000 1.120 314 F CA 0.967 58.501 58.000 -0.778 0.000 1.205 314 F CB -0.835 37.627 39.000 -0.897 0.000 0.986 314 F HN -0.000 nan 8.300 nan 0.000 0.470 315 L N -0.394 120.539 121.223 -0.482 0.000 2.040 315 L HA -0.411 3.929 4.340 -0.000 0.000 0.228 315 L C 2.346 178.714 176.870 -0.836 0.000 1.092 315 L CA 2.335 56.825 54.840 -0.584 0.000 0.805 315 L CB -1.776 39.918 42.059 -0.608 0.000 0.905 315 L HN 0.233 nan 8.230 nan 0.000 0.443 316 T N -1.067 113.095 114.554 -0.654 0.000 2.759 316 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 316 T C 1.907 176.508 174.700 -0.164 0.000 1.042 316 T CA 1.417 63.262 62.100 -0.425 0.000 1.140 316 T CB -0.148 68.559 68.868 -0.267 0.000 0.864 316 T HN 0.417 nan 8.240 nan 0.000 0.455 317 Q N -0.346 119.346 119.800 -0.180 0.000 1.994 317 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 317 Q C 2.206 178.304 176.000 0.162 0.000 0.976 317 Q CA 1.222 57.036 55.803 0.019 0.000 0.828 317 Q CB -0.394 28.355 28.738 0.018 0.000 0.894 317 Q HN 0.505 nan 8.270 nan 0.000 0.432 318 Y N 0.480 120.732 120.300 -0.079 0.000 2.096 318 Y HA -0.275 4.275 4.550 -0.000 0.000 0.278 318 Y C 2.230 177.986 175.900 -0.239 0.000 1.192 318 Y CA 0.577 58.525 58.100 -0.254 0.000 1.143 318 Y CB -1.112 37.144 38.460 -0.340 0.000 0.963 318 Y HN 0.094 nan 8.280 nan 0.000 0.505 319 F N -0.405 119.404 119.950 -0.236 0.000 2.106 319 F HA -0.322 4.205 4.527 -0.000 0.000 0.299 319 F C 2.443 178.302 175.800 0.098 0.000 1.082 319 F CA 0.884 58.819 58.000 -0.108 0.000 1.244 319 F CB -1.572 37.427 39.000 -0.002 0.000 0.997 319 F HN 0.081 nan 8.300 nan 0.000 0.486 320 L N -0.544 120.921 121.223 0.402 0.000 2.058 320 L HA -0.315 4.025 4.340 -0.000 0.000 0.226 320 L C 1.544 178.626 176.870 0.353 0.000 1.089 320 L CA 2.041 57.108 54.840 0.379 0.000 0.799 320 L CB -1.130 41.214 42.059 0.475 0.000 0.900 320 L HN 0.347 nan 8.230 nan 0.000 0.442 321 H N -0.454 118.699 119.070 0.137 0.000 2.813 321 H HA 0.176 4.732 4.556 -0.000 0.000 0.312 321 H C 0.457 175.903 175.328 0.198 0.000 1.228 321 H CA -0.598 55.522 56.048 0.120 0.000 1.154 321 H CB -0.029 29.773 29.762 0.068 0.000 1.418 321 H HN 0.527 nan 8.280 nan 0.000 0.525 322 Q N 1.836 121.826 119.800 0.316 0.000 2.397 322 Q HA 0.136 4.476 4.340 -0.000 0.000 0.193 322 Q C 0.317 176.383 176.000 0.110 0.000 1.083 322 Q CA -0.303 55.641 55.803 0.235 0.000 1.108 322 Q CB 0.835 29.678 28.738 0.176 0.000 1.172 322 Q HN 0.507 nan 8.270 nan 0.000 0.617 323 Q N -0.076 119.761 119.800 0.061 0.000 2.869 323 Q HA 0.257 4.597 4.340 -0.000 0.000 0.213 323 Q C -2.891 173.112 176.000 0.006 0.000 0.762 323 Q CA -1.104 54.713 55.803 0.024 0.000 1.065 323 Q CB 0.401 29.150 28.738 0.018 0.000 1.594 323 Q HN 0.417 nan 8.270 nan 0.000 0.503 324 P HA 0.511 nan 4.420 nan 0.000 0.277 324 P C -0.003 177.299 177.300 0.004 0.000 1.271 324 P CA -0.217 62.883 63.100 0.000 0.000 0.795 324 P CB 0.448 32.142 31.700 -0.010 0.000 1.101 325 A N 1.077 123.899 122.820 0.003 0.000 2.609 325 A HA 0.218 4.538 4.320 -0.000 0.000 0.235 325 A C 0.494 178.047 177.584 -0.051 0.000 1.092 325 A CA 0.599 52.621 52.037 -0.026 0.000 0.780 325 A CB -0.659 18.328 19.000 -0.022 0.000 1.031 325 A HN 0.845 nan 8.150 nan 0.000 0.515 326 N N -0.968 117.677 118.700 -0.093 0.000 3.186 326 N HA 0.062 4.802 4.740 -0.000 0.000 0.230 326 N C -0.065 175.347 175.510 -0.162 0.000 1.062 326 N CA -0.027 52.960 53.050 -0.106 0.000 1.084 326 N CB 0.183 38.618 38.487 -0.086 0.000 1.662 326 N HN 0.392 nan 8.380 nan 0.000 0.627 327 C N 3.007 122.182 119.300 -0.207 0.000 2.476 327 C HA 0.025 4.484 4.460 -0.000 0.000 0.278 327 C C 2.239 177.006 174.990 -0.371 0.000 1.274 327 C CA 0.543 59.363 59.018 -0.329 0.000 1.713 327 C CB -0.721 26.629 27.740 -0.650 0.000 2.039 327 C HN 0.762 nan 8.230 nan 0.000 0.484 328 K N 1.167 121.354 120.400 -0.356 0.000 2.059 328 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 328 K C 1.869 178.441 176.600 -0.047 0.000 1.050 328 K CA 1.335 57.523 56.287 -0.165 0.000 0.927 328 K CB -0.716 31.728 32.500 -0.093 0.000 0.714 328 K HN 0.326 nan 8.250 nan 0.000 0.447 329 V N 1.246 121.121 119.914 -0.064 0.000 2.307 329 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 329 V C 1.930 178.061 176.094 0.062 0.000 1.045 329 V CA 1.816 64.111 62.300 -0.009 0.000 1.024 329 V CB -0.311 31.489 31.823 -0.039 0.000 0.651 329 V HN 0.348 nan 8.190 nan 0.000 0.449 330 E N 0.004 120.152 120.200 -0.087 0.000 2.021 330 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 330 E C 2.366 179.186 176.600 0.367 0.000 1.015 330 E CA 1.954 58.322 56.400 -0.053 0.000 0.824 330 E CB -0.383 29.066 29.700 -0.418 0.000 0.762 330 E HN 0.507 nan 8.360 nan 0.000 0.454 331 S N 0.919 116.793 115.700 0.290 0.000 2.365 331 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 331 S C 1.861 176.705 174.600 0.406 0.000 1.039 331 S CA 1.006 59.489 58.200 0.472 0.000 1.033 331 S CB -0.385 63.130 63.200 0.525 0.000 0.887 331 S HN 0.140 nan 8.310 nan 0.000 0.447 332 L N 2.136 123.513 121.223 0.255 0.000 2.013 332 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 332 L C 2.456 179.442 176.870 0.194 0.000 1.073 332 L CA 2.136 57.084 54.840 0.181 0.000 0.753 332 L CB -1.542 40.590 42.059 0.122 0.000 0.890 332 L HN 0.280 nan 8.230 nan 0.000 0.432 333 A N -0.945 122.047 122.820 0.288 0.000 1.908 333 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 333 A C 2.278 179.991 177.584 0.215 0.000 1.181 333 A CA 2.184 54.414 52.037 0.322 0.000 0.627 333 A CB -0.526 18.839 19.000 0.608 0.000 0.818 333 A HN 0.530 nan 8.150 nan 0.000 0.445 334 M N -2.010 117.753 119.600 0.271 0.000 2.159 334 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 334 M C 2.216 178.462 176.300 -0.090 0.000 1.063 334 M CA 1.719 57.123 55.300 0.173 0.000 1.110 334 M CB -0.631 32.194 32.600 0.374 0.000 1.374 334 M HN 0.616 nan 8.290 nan 0.000 0.411 335 F N 1.456 121.095 119.950 -0.519 0.000 2.146 335 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 335 F C 1.905 177.369 175.800 -0.559 0.000 1.096 335 F CA 1.337 58.686 58.000 -1.085 0.000 1.275 335 F CB -0.271 37.976 39.000 -1.256 0.000 1.008 335 F HN -0.046 nan 8.300 nan 0.000 0.480 336 L N 0.464 121.482 121.223 -0.342 0.000 1.956 336 L HA -0.149 4.191 4.340 -0.000 0.000 0.216 336 L C 2.776 179.415 176.870 -0.385 0.000 1.073 336 L CA 1.343 55.922 54.840 -0.435 0.000 0.762 336 L CB -2.040 39.862 42.059 -0.261 0.000 0.889 336 L HN 0.396 nan 8.230 nan 0.000 0.433 337 G N 0.416 109.088 108.800 -0.212 0.000 3.898 337 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.267 337 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.267 337 G C 1.142 175.923 174.900 -0.198 0.000 0.909 337 G CA 1.552 46.576 45.100 -0.126 0.000 0.790 337 G HN 0.569 nan 8.290 nan 0.000 1.411 338 E N 0.301 120.378 120.200 -0.204 0.000 2.086 338 E HA -0.229 4.121 4.350 -0.000 0.000 0.205 338 E C 2.731 179.101 176.600 -0.384 0.000 1.027 338 E CA 1.413 57.627 56.400 -0.309 0.000 0.830 338 E CB -0.410 29.133 29.700 -0.261 0.000 0.751 338 E HN 0.498 nan 8.360 nan 0.000 0.456 339 L N 1.299 122.197 121.223 -0.541 0.000 2.034 339 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 339 L C 2.799 179.457 176.870 -0.354 0.000 1.077 339 L CA 1.905 56.442 54.840 -0.505 0.000 0.769 339 L CB -0.650 41.057 42.059 -0.586 0.000 0.890 339 L HN 0.231 nan 8.230 nan 0.000 0.435 340 S N -0.785 114.660 115.700 -0.427 0.000 2.555 340 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 340 S C 1.843 176.277 174.600 -0.277 0.000 0.978 340 S CA 0.332 58.176 58.200 -0.595 0.000 0.934 340 S CB -0.505 62.029 63.200 -1.111 0.000 0.766 340 S HN 0.390 nan 8.310 nan 0.000 0.533 341 L N 0.750 121.842 121.223 -0.218 0.000 2.081 341 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 341 L C 2.356 179.210 176.870 -0.027 0.000 1.080 341 L CA 1.266 56.027 54.840 -0.130 0.000 0.754 341 L CB -0.639 41.291 42.059 -0.213 0.000 0.893 341 L HN 0.383 nan 8.230 nan 0.000 0.433 342 I N -1.039 119.512 120.570 -0.031 0.000 2.928 342 I HA -0.082 4.088 4.170 -0.000 0.000 0.266 342 I C 0.220 176.386 176.117 0.081 0.000 1.234 342 I CA 0.964 62.270 61.300 0.010 0.000 1.483 342 I CB -0.376 37.594 38.000 -0.050 0.000 1.097 342 I HN 0.193 nan 8.210 nan 0.000 0.455 343 D N 1.528 122.012 120.400 0.140 0.000 2.458 343 D HA 0.331 4.971 4.640 -0.000 0.000 0.258 343 D C 1.184 177.550 176.300 0.110 0.000 1.134 343 D CA 0.002 54.085 54.000 0.139 0.000 0.915 343 D CB 1.798 42.680 40.800 0.136 0.000 1.028 343 D HN -0.000 nan 8.370 nan 0.000 0.508 344 A N 2.224 125.066 122.820 0.037 0.000 2.084 344 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 344 A C 1.537 179.064 177.584 -0.094 0.000 1.161 344 A CA 1.541 53.564 52.037 -0.023 0.000 0.653 344 A CB -0.154 18.776 19.000 -0.118 0.000 0.802 344 A HN 0.397 nan 8.150 nan 0.000 0.457 345 D N -0.220 120.111 120.400 -0.115 0.000 2.234 345 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 345 D C -0.561 175.617 176.300 -0.203 0.000 0.962 345 D CA 0.849 54.758 54.000 -0.151 0.000 0.855 345 D CB -1.302 39.430 40.800 -0.113 0.000 0.951 345 D HN 0.408 nan 8.370 nan 0.000 0.500 346 P HA -0.022 nan 4.420 nan 0.000 0.215 346 P C 0.924 178.031 177.300 -0.320 0.000 1.157 346 P CA 0.885 63.730 63.100 -0.424 0.000 0.869 346 P CB -0.069 31.128 31.700 -0.839 0.000 0.781 347 Y N -1.019 119.247 120.300 -0.056 0.000 2.397 347 Y HA 0.068 4.618 4.550 -0.000 0.000 0.292 347 Y C 2.118 178.006 175.900 -0.020 0.000 1.115 347 Y CA -0.063 58.051 58.100 0.024 0.000 1.208 347 Y CB -1.234 37.270 38.460 0.073 0.000 1.046 347 Y HN -0.253 nan 8.280 nan 0.000 0.552 348 L N 0.823 122.097 121.223 0.084 0.000 2.171 348 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 348 L C 1.989 178.826 176.870 -0.055 0.000 1.084 348 L CA 1.595 56.450 54.840 0.025 0.000 0.771 348 L CB -0.933 41.114 42.059 -0.021 0.000 0.890 348 L HN 0.195 nan 8.230 nan 0.000 0.437 349 K N -1.937 118.332 120.400 -0.217 0.000 2.360 349 K HA -0.122 4.197 4.320 -0.000 0.000 0.201 349 K C -0.327 176.085 176.600 -0.313 0.000 1.046 349 K CA 0.571 56.636 56.287 -0.369 0.000 0.945 349 K CB 0.015 32.103 32.500 -0.686 0.000 0.750 349 K HN 0.151 nan 8.250 nan 0.000 0.464 350 Y N 0.523 120.852 120.300 0.048 0.000 2.352 350 Y HA 0.275 4.825 4.550 -0.000 0.000 0.339 350 Y C 0.317 176.232 175.900 0.025 0.000 0.992 350 Y CA -1.289 56.827 58.100 0.027 0.000 1.100 350 Y CB 0.880 39.372 38.460 0.054 0.000 1.192 350 Y HN -0.205 nan 8.280 nan 0.000 0.458 351 L N 5.047 126.372 121.223 0.170 0.000 2.467 351 L HA 0.109 4.449 4.340 -0.000 0.000 0.270 351 L C -1.404 175.527 176.870 0.101 0.000 1.205 351 L CA -1.502 53.406 54.840 0.113 0.000 0.828 351 L CB 0.314 42.424 42.059 0.085 0.000 1.101 351 L HN 0.431 nan 8.230 nan 0.000 0.479 352 P HA -0.177 nan 4.420 nan 0.000 0.216 352 P C 1.425 178.771 177.300 0.076 0.000 1.150 352 P CA 1.431 64.616 63.100 0.141 0.000 0.843 352 P CB 0.162 32.012 31.700 0.249 0.000 0.787 353 S N -2.141 113.476 115.700 -0.137 0.000 2.453 353 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 353 S C 1.831 176.446 174.600 0.025 0.000 1.005 353 S CA 0.728 58.581 58.200 -0.580 0.000 0.949 353 S CB -1.220 61.383 63.200 -0.995 0.000 0.774 353 S HN -0.025 nan 8.310 nan 0.000 0.510 354 V N 2.049 121.961 119.914 -0.004 0.000 2.403 354 V HA 0.081 4.201 4.120 -0.000 0.000 0.239 354 V C 2.328 178.343 176.094 -0.131 0.000 1.041 354 V CA 0.873 63.096 62.300 -0.129 0.000 1.051 354 V CB -0.629 31.041 31.823 -0.255 0.000 0.704 354 V HN 0.401 nan 8.190 nan 0.000 0.472 355 I N 0.979 121.498 120.570 -0.085 0.000 2.181 355 I HA -0.361 3.809 4.170 -0.000 0.000 0.247 355 I C 2.677 178.773 176.117 -0.036 0.000 1.081 355 I CA 1.823 63.062 61.300 -0.101 0.000 1.340 355 I CB -0.689 37.266 38.000 -0.077 0.000 1.036 355 I HN 0.361 nan 8.210 nan 0.000 0.417 356 A N 1.149 124.011 122.820 0.071 0.000 1.851 356 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 356 A C 2.437 180.210 177.584 0.316 0.000 1.195 356 A CA 2.061 54.228 52.037 0.217 0.000 0.622 356 A CB -1.546 17.589 19.000 0.224 0.000 0.831 356 A HN 0.445 nan 8.150 nan 0.000 0.444 357 G N -0.416 108.524 108.800 0.233 0.000 2.812 357 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 357 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 357 G C 1.869 176.619 174.900 -0.249 0.000 1.287 357 G CA 2.680 47.539 45.100 -0.401 0.000 0.796 357 G HN 1.208 nan 8.290 nan 0.000 0.649 358 A N 1.009 123.647 122.820 -0.304 0.000 1.906 358 A HA -0.118 4.202 4.320 -0.000 0.000 0.222 358 A C 2.902 180.486 177.584 0.001 0.000 1.282 358 A CA 3.707 55.640 52.037 -0.173 0.000 0.675 358 A CB -1.316 17.555 19.000 -0.215 0.000 0.838 358 A HN 1.464 nan 8.150 nan 0.000 0.469 359 A N -1.985 120.858 122.820 0.039 0.000 1.948 359 A HA -0.047 4.272 4.320 -0.000 0.000 0.220 359 A C 2.061 179.800 177.584 0.258 0.000 1.177 359 A CA 2.006 54.107 52.037 0.107 0.000 0.636 359 A CB -0.657 18.391 19.000 0.080 0.000 0.815 359 A HN 0.776 nan 8.150 nan 0.000 0.449 360 F N 0.040 120.092 119.950 0.169 0.000 2.053 360 F HA -0.060 4.467 4.527 -0.000 0.000 0.292 360 F C 2.214 178.140 175.800 0.211 0.000 1.125 360 F CA 1.767 59.941 58.000 0.291 0.000 1.193 360 F CB -1.259 38.004 39.000 0.439 0.000 0.996 360 F HN 0.511 nan 8.300 nan 0.000 0.470 361 H N 0.045 119.163 119.070 0.080 0.000 2.325 361 H HA -0.254 4.302 4.556 -0.000 0.000 0.293 361 H C 2.034 177.343 175.328 -0.031 0.000 1.106 361 H CA 2.667 58.691 56.048 -0.040 0.000 1.247 361 H CB -0.675 29.021 29.762 -0.110 0.000 1.359 361 H HN 0.342 nan 8.280 nan 0.000 0.488 362 L N -0.415 120.801 121.223 -0.012 0.000 2.395 362 L HA 0.169 4.509 4.340 -0.000 0.000 0.218 362 L C 2.173 179.077 176.870 0.057 0.000 1.130 362 L CA 1.434 56.303 54.840 0.048 0.000 0.826 362 L CB -0.463 41.672 42.059 0.126 0.000 0.941 362 L HN 0.429 nan 8.230 nan 0.000 0.451 363 A N -1.162 121.673 122.820 0.025 0.000 1.956 363 A HA 0.088 4.408 4.320 -0.000 0.000 0.212 363 A C 1.922 179.498 177.584 -0.013 0.000 1.188 363 A CA 0.539 52.613 52.037 0.062 0.000 0.675 363 A CB -0.518 18.559 19.000 0.128 0.000 0.845 363 A HN 0.299 nan 8.150 nan 0.000 0.455 364 L N -1.039 120.096 121.223 -0.146 0.000 1.997 364 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 364 L C 2.350 179.138 176.870 -0.136 0.000 1.074 364 L CA 2.227 56.939 54.840 -0.214 0.000 0.763 364 L CB -1.619 40.193 42.059 -0.411 0.000 0.890 364 L HN 0.632 nan 8.230 nan 0.000 0.434 365 Y N -0.214 119.927 120.300 -0.265 0.000 2.293 365 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 365 Y C 2.440 178.285 175.900 -0.090 0.000 1.137 365 Y CA 1.981 59.961 58.100 -0.200 0.000 1.202 365 Y CB -0.178 38.148 38.460 -0.222 0.000 0.990 365 Y HN 0.163 nan 8.280 nan 0.000 0.537 366 T N -1.127 113.439 114.554 0.020 0.000 2.976 366 T HA -0.031 4.319 4.350 -0.000 0.000 0.257 366 T C 1.917 176.589 174.700 -0.046 0.000 1.051 366 T CA 1.227 63.334 62.100 0.013 0.000 1.141 366 T CB -0.270 68.714 68.868 0.192 0.000 0.881 366 T HN 0.130 nan 8.240 nan 0.000 0.461 367 V N 1.967 121.856 119.914 -0.042 0.000 2.331 367 V HA -0.024 4.096 4.120 -0.000 0.000 0.242 367 V C 2.616 178.660 176.094 -0.084 0.000 1.034 367 V CA 1.908 64.180 62.300 -0.047 0.000 1.027 367 V CB -0.633 31.172 31.823 -0.030 0.000 0.667 367 V HN 0.643 nan 8.190 nan 0.000 0.457 368 T N -3.154 111.335 114.554 -0.109 0.000 3.040 368 T HA 0.332 4.681 4.350 -0.000 0.000 0.266 368 T C 1.414 176.019 174.700 -0.157 0.000 1.005 368 T CA 0.575 62.608 62.100 -0.113 0.000 0.906 368 T CB 0.599 69.412 68.868 -0.090 0.000 1.082 368 T HN 0.898 nan 8.240 nan 0.000 0.531 369 G N 2.600 111.256 108.800 -0.240 0.000 2.379 369 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.297 369 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.297 369 G C -0.054 174.752 174.900 -0.156 0.000 1.004 369 G CA 0.714 45.597 45.100 -0.362 0.000 0.921 369 G HN 0.823 nan 8.290 nan 0.000 0.511 370 Q N -0.635 119.107 119.800 -0.097 0.000 2.179 370 Q HA 0.784 5.124 4.340 -0.000 0.000 0.174 370 Q C 0.368 176.352 176.000 -0.027 0.000 1.044 370 Q CA -0.381 55.401 55.803 -0.035 0.000 1.105 370 Q CB 0.667 29.372 28.738 -0.056 0.000 1.213 370 Q HN 0.250 nan 8.270 nan 0.000 0.574 371 S N -1.670 114.022 115.700 -0.013 0.000 2.740 371 S HA 0.272 4.742 4.470 -0.000 0.000 0.300 371 S C -1.541 173.135 174.600 0.128 0.000 1.147 371 S CA -0.880 57.351 58.200 0.052 0.000 0.871 371 S CB 0.780 64.122 63.200 0.237 0.000 1.173 371 S HN 0.569 nan 8.310 nan 0.000 0.510 372 W N 5.104 126.525 121.300 0.201 0.000 2.534 372 W HA 0.040 4.700 4.660 -0.000 0.000 0.340 372 W C -2.485 174.084 176.519 0.083 0.000 1.352 372 W CA -0.835 56.605 57.345 0.157 0.000 1.305 372 W CB 0.235 29.836 29.460 0.235 0.000 1.299 372 W HN 0.330 nan 8.180 nan 0.000 0.572 373 P HA -0.017 nan 4.420 nan 0.000 0.274 373 P C 0.275 177.428 177.300 -0.245 0.000 1.231 373 P CA 0.389 63.406 63.100 -0.139 0.000 0.790 373 P CB 1.017 32.673 31.700 -0.073 0.000 0.951 374 E N 1.186 121.310 120.200 -0.126 0.000 2.085 374 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 374 E C 2.043 178.559 176.600 -0.140 0.000 0.994 374 E CA 2.159 58.488 56.400 -0.118 0.000 0.801 374 E CB -0.262 29.405 29.700 -0.055 0.000 0.743 374 E HN 0.578 nan 8.360 nan 0.000 0.453 375 S N 0.378 116.025 115.700 -0.089 0.000 2.389 375 S HA -0.250 4.220 4.470 -0.000 0.000 0.231 375 S C 1.948 176.488 174.600 -0.102 0.000 1.052 375 S CA 1.425 59.611 58.200 -0.023 0.000 1.053 375 S CB -0.548 62.707 63.200 0.092 0.000 0.886 375 S HN 0.291 nan 8.310 nan 0.000 0.456 376 L N -0.234 120.777 121.223 -0.353 0.000 2.202 376 L HA 0.168 4.508 4.340 -0.000 0.000 0.205 376 L C 2.461 178.965 176.870 -0.611 0.000 1.083 376 L CA 0.507 54.946 54.840 -0.670 0.000 0.790 376 L CB -0.406 40.931 42.059 -1.204 0.000 0.942 376 L HN 0.259 nan 8.230 nan 0.000 0.452 377 I N 0.059 120.278 120.570 -0.584 0.000 2.264 377 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 377 I C 2.620 178.667 176.117 -0.115 0.000 1.111 377 I CA 1.547 62.729 61.300 -0.197 0.000 1.382 377 I CB -0.397 37.558 38.000 -0.076 0.000 1.060 377 I HN 0.119 nan 8.210 nan 0.000 0.418 378 R N 0.343 120.762 120.500 -0.134 0.000 2.064 378 R HA -0.183 4.157 4.340 -0.000 0.000 0.228 378 R C 2.331 178.570 176.300 -0.102 0.000 1.144 378 R CA 1.638 57.688 56.100 -0.083 0.000 0.932 378 R CB -0.517 29.747 30.300 -0.061 0.000 0.833 378 R HN 0.222 nan 8.270 nan 0.000 0.429 379 K N 0.344 120.663 120.400 -0.136 0.000 2.044 379 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 379 K C 1.955 178.402 176.600 -0.254 0.000 1.049 379 K CA 2.232 58.408 56.287 -0.184 0.000 0.927 379 K CB -0.114 32.276 32.500 -0.183 0.000 0.713 379 K HN 0.386 nan 8.250 nan 0.000 0.443 380 T N -4.171 110.234 114.554 -0.248 0.000 3.037 380 T HA 0.204 4.554 4.350 -0.000 0.000 0.251 380 T C 1.397 175.879 174.700 -0.363 0.000 1.079 380 T CA 0.564 62.476 62.100 -0.313 0.000 1.067 380 T CB 0.313 69.023 68.868 -0.265 0.000 0.948 380 T HN 0.437 nan 8.240 nan 0.000 0.496 381 G N 0.981 109.700 108.800 -0.136 0.000 2.189 381 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.267 381 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.267 381 G C -0.219 174.806 174.900 0.208 0.000 0.975 381 G CA 0.310 45.406 45.100 -0.007 0.000 0.644 381 G HN 0.591 nan 8.290 nan 0.000 0.537 382 Y N 2.196 122.609 120.300 0.189 0.000 2.804 382 Y HA 0.497 5.047 4.550 -0.000 0.000 0.330 382 Y C 1.367 177.501 175.900 0.390 0.000 1.092 382 Y CA -1.110 57.138 58.100 0.248 0.000 1.315 382 Y CB -0.162 38.443 38.460 0.242 0.000 1.188 382 Y HN 0.324 nan 8.280 nan 0.000 0.512 383 T N -0.189 114.576 114.554 0.351 0.000 2.923 383 T HA -0.093 4.257 4.350 -0.000 0.000 0.304 383 T C 1.410 176.224 174.700 0.190 0.000 1.044 383 T CA -0.401 61.846 62.100 0.245 0.000 1.141 383 T CB 0.589 69.532 68.868 0.125 0.000 1.023 383 T HN 0.582 nan 8.240 nan 0.000 0.533 384 L N 2.249 123.610 121.223 0.230 0.000 2.043 384 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 384 L C 2.476 179.261 176.870 -0.143 0.000 1.075 384 L CA 2.227 57.047 54.840 -0.032 0.000 0.752 384 L CB -1.164 40.895 42.059 0.000 0.000 0.891 384 L HN 0.951 nan 8.230 nan 0.000 0.432 385 E N 0.069 120.235 120.200 -0.057 0.000 2.094 385 E HA -0.307 4.043 4.350 -0.000 0.000 0.232 385 E C 2.219 178.761 176.600 -0.097 0.000 1.055 385 E CA 2.184 58.547 56.400 -0.062 0.000 0.923 385 E CB -0.957 28.734 29.700 -0.015 0.000 0.815 385 E HN 0.584 nan 8.360 nan 0.000 0.502 386 S N 0.031 115.692 115.700 -0.065 0.000 2.434 386 S HA -0.265 4.205 4.470 -0.000 0.000 0.250 386 S C 1.959 176.418 174.600 -0.234 0.000 1.102 386 S CA 1.736 59.869 58.200 -0.112 0.000 1.104 386 S CB -0.536 62.642 63.200 -0.038 0.000 0.957 386 S HN 0.304 nan 8.310 nan 0.000 0.456 387 L N 1.047 122.094 121.223 -0.294 0.000 2.313 387 L HA -0.038 4.301 4.340 -0.000 0.000 0.214 387 L C 2.517 179.180 176.870 -0.345 0.000 1.119 387 L CA 1.188 55.781 54.840 -0.412 0.000 0.809 387 L CB -0.537 41.174 42.059 -0.580 0.000 0.933 387 L HN 0.412 nan 8.230 nan 0.000 0.449 388 K N 1.129 121.374 120.400 -0.258 0.000 2.009 388 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 388 K C -0.532 175.973 176.600 -0.158 0.000 1.049 388 K CA 1.520 57.683 56.287 -0.207 0.000 0.929 388 K CB -0.907 31.499 32.500 -0.156 0.000 0.714 388 K HN 0.077 nan 8.250 nan 0.000 0.440 389 P HA -0.220 nan 4.420 nan 0.000 0.215 389 P C 1.573 178.817 177.300 -0.094 0.000 1.163 389 P CA 1.379 64.452 63.100 -0.044 0.000 0.894 389 P CB -0.238 31.476 31.700 0.023 0.000 0.791 390 C N -1.252 117.815 119.300 -0.388 0.000 2.401 390 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 390 C C 2.529 177.346 174.990 -0.290 0.000 1.233 390 C CA 0.745 59.331 59.018 -0.720 0.000 1.753 390 C CB -2.004 25.123 27.740 -1.021 0.000 2.029 390 C HN 0.086 nan 8.230 nan 0.000 0.478 391 L N 0.251 121.338 121.223 -0.227 0.000 2.017 391 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 391 L C 2.437 179.324 176.870 0.029 0.000 1.073 391 L CA 1.920 56.699 54.840 -0.101 0.000 0.745 391 L CB -1.179 40.781 42.059 -0.165 0.000 0.894 391 L HN 0.261 nan 8.230 nan 0.000 0.432 392 M N -0.341 119.268 119.600 0.014 0.000 2.894 392 M HA -0.331 4.149 4.480 -0.000 0.000 0.268 392 M C 2.068 178.429 176.300 0.103 0.000 1.054 392 M CA 2.018 57.360 55.300 0.071 0.000 1.062 392 M CB -1.575 31.048 32.600 0.039 0.000 1.242 392 M HN 0.289 nan 8.290 nan 0.000 0.508 393 D N -0.346 120.112 120.400 0.097 0.000 2.149 393 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 393 D C 2.002 178.423 176.300 0.202 0.000 0.990 393 D CA 1.069 55.129 54.000 0.099 0.000 0.839 393 D CB -0.229 40.644 40.800 0.121 0.000 0.948 393 D HN 0.228 nan 8.370 nan 0.000 0.460 394 L N 0.339 121.714 121.223 0.254 0.000 2.093 394 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 394 L C 2.107 179.145 176.870 0.281 0.000 1.085 394 L CA 1.702 56.716 54.840 0.290 0.000 0.755 394 L CB -0.658 41.481 42.059 0.133 0.000 0.904 394 L HN 0.175 nan 8.230 nan 0.000 0.435 395 H N -2.151 117.014 119.070 0.159 0.000 2.370 395 H HA -0.089 4.466 4.556 -0.000 0.000 0.304 395 H C 2.021 177.452 175.328 0.171 0.000 1.055 395 H CA 0.674 56.839 56.048 0.195 0.000 1.373 395 H CB 0.393 30.227 29.762 0.120 0.000 1.423 395 H HN 0.223 nan 8.280 nan 0.000 0.533 396 Q N 0.789 120.455 119.800 -0.222 0.000 2.066 396 Q HA -0.191 4.149 4.340 -0.000 0.000 0.216 396 Q C 2.382 178.385 176.000 0.005 0.000 1.035 396 Q CA 3.107 58.821 55.803 -0.149 0.000 0.897 396 Q CB -1.018 27.683 28.738 -0.061 0.000 1.010 396 Q HN 0.458 nan 8.270 nan 0.000 0.416 397 T N -0.134 114.486 114.554 0.110 0.000 2.720 397 T HA -0.189 4.160 4.350 -0.000 0.000 0.268 397 T C 1.328 176.144 174.700 0.193 0.000 1.037 397 T CA 1.458 63.647 62.100 0.148 0.000 1.144 397 T CB -0.563 68.436 68.868 0.218 0.000 0.864 397 T HN 0.339 nan 8.240 nan 0.000 0.444 398 Y N 2.004 122.345 120.300 0.068 0.000 2.070 398 Y HA -0.090 4.460 4.550 -0.000 0.000 0.279 398 Y C 2.176 178.133 175.900 0.095 0.000 1.134 398 Y CA 0.725 58.888 58.100 0.104 0.000 1.113 398 Y CB -1.146 37.418 38.460 0.174 0.000 0.981 398 Y HN 0.146 nan 8.280 nan 0.000 0.487 399 L N -0.160 121.107 121.223 0.073 0.000 2.113 399 L HA -0.372 3.968 4.340 -0.000 0.000 0.221 399 L C 2.204 179.096 176.870 0.037 0.000 1.084 399 L CA 2.415 57.232 54.840 -0.037 0.000 0.787 399 L CB -0.547 41.451 42.059 -0.101 0.000 0.893 399 L HN 0.187 nan 8.230 nan 0.000 0.440 400 K N -1.573 118.877 120.400 0.084 0.000 2.354 400 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 400 K C 1.962 178.648 176.600 0.144 0.000 1.038 400 K CA 0.490 56.831 56.287 0.090 0.000 1.052 400 K CB 0.260 32.809 32.500 0.081 0.000 0.861 400 K HN 0.222 nan 8.250 nan 0.000 0.535 401 A N 2.625 125.548 122.820 0.171 0.000 1.883 401 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 401 A C -0.660 177.041 177.584 0.195 0.000 1.339 401 A CA 2.003 54.150 52.037 0.183 0.000 0.692 401 A CB -1.751 17.401 19.000 0.252 0.000 0.845 401 A HN 0.153 nan 8.150 nan 0.000 0.467 402 P HA -0.067 nan 4.420 nan 0.000 0.225 402 P C 1.233 178.607 177.300 0.123 0.000 1.148 402 P CA 1.415 64.603 63.100 0.147 0.000 0.779 402 P CB 0.001 31.771 31.700 0.116 0.000 0.780 403 Q N -2.330 117.539 119.800 0.115 0.000 2.204 403 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 403 Q C 0.639 176.700 176.000 0.102 0.000 0.946 403 Q CA 0.058 55.914 55.803 0.087 0.000 0.859 403 Q CB -0.778 27.995 28.738 0.058 0.000 0.946 403 Q HN 0.315 nan 8.270 nan 0.000 0.474 404 H N -0.003 119.096 119.070 0.049 0.000 3.192 404 H HA -0.201 4.355 4.556 -0.000 0.000 0.304 404 H C 1.172 176.526 175.328 0.042 0.000 0.961 404 H CA 0.375 56.450 56.048 0.044 0.000 1.342 404 H CB 0.501 30.293 29.762 0.050 0.000 1.242 404 H HN 0.305 nan 8.280 nan 0.000 0.583 405 A N 4.184 126.628 122.820 -0.626 0.000 1.893 405 A HA -0.309 4.011 4.320 -0.000 0.000 0.222 405 A C 1.017 178.571 177.584 -0.050 0.000 1.309 405 A CA 2.219 54.016 52.037 -0.399 0.000 0.681 405 A CB -0.477 18.248 19.000 -0.459 0.000 0.842 405 A HN 0.797 nan 8.150 nan 0.000 0.468 406 Q N -1.757 118.198 119.800 0.258 0.000 2.214 406 Q HA 0.590 4.930 4.340 -0.000 0.000 0.251 406 Q C 0.539 176.742 176.000 0.337 0.000 0.936 406 Q CA -0.384 55.616 55.803 0.328 0.000 0.894 406 Q CB 1.117 30.036 28.738 0.303 0.000 1.252 406 Q HN 0.484 nan 8.270 nan 0.000 0.448 407 Q N -0.093 119.821 119.800 0.190 0.000 2.619 407 Q HA 0.193 4.533 4.340 -0.000 0.000 0.230 407 Q C 1.599 177.676 176.000 0.129 0.000 0.871 407 Q CA 0.498 56.395 55.803 0.156 0.000 0.934 407 Q CB -0.100 28.720 28.738 0.136 0.000 1.183 407 Q HN 0.617 nan 8.270 nan 0.000 0.631 408 S N 1.596 117.365 115.700 0.115 0.000 2.432 408 S HA -0.215 4.254 4.470 -0.000 0.000 0.243 408 S C 1.912 176.581 174.600 0.115 0.000 1.069 408 S CA 1.270 59.531 58.200 0.102 0.000 1.047 408 S CB -0.402 62.847 63.200 0.082 0.000 0.854 408 S HN 0.301 nan 8.310 nan 0.000 0.474 409 I N 0.716 121.346 120.570 0.099 0.000 2.099 409 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 409 I C 2.660 178.988 176.117 0.352 0.000 1.066 409 I CA 1.601 62.988 61.300 0.146 0.000 1.324 409 I CB -0.309 37.656 38.000 -0.057 0.000 1.037 409 I HN 0.244 nan 8.210 nan 0.000 0.401 410 R N 0.351 121.059 120.500 0.346 0.000 2.083 410 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 410 R C 2.243 178.708 176.300 0.276 0.000 1.137 410 R CA 1.340 57.720 56.100 0.468 0.000 0.951 410 R CB -0.347 30.166 30.300 0.354 0.000 0.851 410 R HN 0.354 nan 8.270 nan 0.000 0.434 411 E N 0.859 121.173 120.200 0.190 0.000 2.097 411 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 411 E C 1.817 178.477 176.600 0.101 0.000 1.000 411 E CA 1.357 57.832 56.400 0.124 0.000 0.804 411 E CB -0.146 29.614 29.700 0.101 0.000 0.740 411 E HN 0.404 nan 8.360 nan 0.000 0.454 412 K N -0.241 120.223 120.400 0.106 0.000 2.243 412 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 412 K C 1.290 177.802 176.600 -0.147 0.000 1.051 412 K CA 0.519 56.806 56.287 0.001 0.000 0.970 412 K CB -0.106 32.376 32.500 -0.031 0.000 0.755 412 K HN 0.051 nan 8.250 nan 0.000 0.465 413 Y N 1.579 121.855 120.300 -0.040 0.000 2.477 413 Y HA 0.095 4.645 4.550 -0.000 0.000 0.303 413 Y C 1.561 177.399 175.900 -0.102 0.000 1.202 413 Y CA 0.487 58.493 58.100 -0.157 0.000 1.282 413 Y CB 0.325 38.692 38.460 -0.154 0.000 1.071 413 Y HN 0.062 nan 8.280 nan 0.000 0.510 414 K N -0.107 120.315 120.400 0.037 0.000 2.168 414 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 414 K C 0.854 177.482 176.600 0.047 0.000 1.049 414 K CA 0.117 56.427 56.287 0.038 0.000 0.974 414 K CB -0.018 32.511 32.500 0.048 0.000 0.792 414 K HN 0.127 nan 8.250 nan 0.000 0.463 415 N N 1.221 119.955 118.700 0.056 0.000 2.294 415 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 415 N C 0.822 176.347 175.510 0.025 0.000 1.242 415 N CA 1.006 54.085 53.050 0.048 0.000 0.848 415 N CB 1.234 39.752 38.487 0.052 0.000 1.084 415 N HN 0.124 nan 8.380 nan 0.000 0.457 416 S N 3.256 118.936 115.700 -0.033 0.000 2.421 416 S HA -0.317 4.153 4.470 -0.000 0.000 0.239 416 S C 1.354 175.805 174.600 -0.249 0.000 1.054 416 S CA 1.987 60.126 58.200 -0.103 0.000 1.035 416 S CB -0.506 62.639 63.200 -0.091 0.000 0.840 416 S HN 0.851 nan 8.310 nan 0.000 0.475 417 K N -0.355 119.891 120.400 -0.257 0.000 2.432 417 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 417 K C 0.362 176.575 176.600 -0.644 0.000 1.038 417 K CA 0.876 56.893 56.287 -0.450 0.000 0.986 417 K CB -0.408 31.825 32.500 -0.445 0.000 0.782 417 K HN 0.585 nan 8.250 nan 0.000 0.485 418 Y N 1.371 121.551 120.300 -0.201 0.000 2.734 418 Y HA 0.250 4.800 4.550 -0.000 0.000 0.278 418 Y C -0.427 175.548 175.900 0.125 0.000 1.108 418 Y CA -0.903 57.216 58.100 0.031 0.000 1.211 418 Y CB -0.521 37.895 38.460 -0.073 0.000 1.182 418 Y HN 0.163 nan 8.280 nan 0.000 0.547 419 H N -1.352 117.764 119.070 0.077 0.000 2.781 419 H HA -0.239 4.317 4.556 -0.000 0.000 0.301 419 H C 1.743 177.112 175.328 0.068 0.000 1.124 419 H CA 0.768 56.852 56.048 0.060 0.000 1.154 419 H CB -1.539 28.259 29.762 0.060 0.000 1.355 419 H HN 0.765 nan 8.280 nan 0.000 0.385 420 G N 0.167 109.052 108.800 0.142 0.000 2.280 420 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.282 420 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.282 420 G C 1.397 176.323 174.900 0.043 0.000 1.000 420 G CA 1.756 46.903 45.100 0.080 0.000 0.751 420 G HN 1.050 nan 8.290 nan 0.000 0.515 421 V N -1.198 118.766 119.914 0.084 0.000 2.876 421 V HA -0.191 3.929 4.120 -0.000 0.000 0.265 421 V C 2.449 178.435 176.094 -0.180 0.000 1.135 421 V CA 2.818 65.124 62.300 0.010 0.000 1.152 421 V CB -0.869 31.004 31.823 0.082 0.000 0.727 421 V HN 1.440 nan 8.190 nan 0.000 0.511 422 S N -1.706 113.799 115.700 -0.325 0.000 2.701 422 S HA 0.258 4.728 4.470 -0.000 0.000 0.220 422 S C 1.271 175.799 174.600 -0.120 0.000 0.954 422 S CA 0.851 58.721 58.200 -0.550 0.000 0.936 422 S CB 0.121 62.957 63.200 -0.608 0.000 0.777 422 S HN 0.646 nan 8.310 nan 0.000 0.518 423 L N -0.517 120.686 121.223 -0.032 0.000 2.588 423 L HA 0.395 4.735 4.340 -0.000 0.000 0.194 423 L C -0.376 176.518 176.870 0.041 0.000 1.070 423 L CA -0.372 54.480 54.840 0.021 0.000 0.852 423 L CB -0.115 41.957 42.059 0.022 0.000 1.199 423 L HN 0.188 nan 8.230 nan 0.000 0.486 424 L N 2.022 123.270 121.223 0.042 0.000 4.444 424 L HA -0.266 4.074 4.340 -0.000 0.000 0.550 424 L C -0.150 176.763 176.870 0.070 0.000 1.072 424 L CA 0.920 55.799 54.840 0.064 0.000 0.526 424 L CB -1.031 41.082 42.059 0.090 0.000 0.633 424 L HN 0.282 nan 8.230 nan 0.000 1.083 425 N N 5.497 124.213 118.700 0.026 0.000 2.422 425 N HA 0.355 5.095 4.740 -0.000 0.000 0.264 425 N C -2.212 173.235 175.510 -0.105 0.000 1.063 425 N CA -1.096 51.932 53.050 -0.038 0.000 0.959 425 N CB 0.501 38.971 38.487 -0.027 0.000 1.087 425 N HN 0.402 nan 8.380 nan 0.000 0.483 426 P HA -0.008 nan 4.420 nan 0.000 0.269 426 P C -2.391 174.827 177.300 -0.138 0.000 1.200 426 P CA -0.506 62.256 63.100 -0.564 0.000 0.779 426 P CB -0.240 31.014 31.700 -0.744 0.000 0.841 427 P HA 0.024 nan 4.420 nan 0.000 0.270 427 P C 0.493 177.858 177.300 0.108 0.000 1.223 427 P CA 0.104 63.252 63.100 0.080 0.000 0.785 427 P CB 0.466 32.271 31.700 0.175 0.000 0.923 428 E N -0.907 119.359 120.200 0.110 0.000 2.110 428 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 428 E C 0.875 177.592 176.600 0.195 0.000 0.950 428 E CA 0.242 56.729 56.400 0.146 0.000 0.840 428 E CB -0.935 28.809 29.700 0.073 0.000 0.809 428 E HN 0.507 nan 8.360 nan 0.000 0.465 429 T N -1.432 113.200 114.554 0.131 0.000 2.729 429 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 429 T C 0.889 175.604 174.700 0.025 0.000 1.013 429 T CA -0.459 61.706 62.100 0.109 0.000 0.957 429 T CB 0.722 69.636 68.868 0.076 0.000 1.130 429 T HN 0.165 nan 8.240 nan 0.000 0.526 430 L N -0.244 120.937 121.223 -0.070 0.000 2.854 430 L HA 0.318 4.658 4.340 -0.000 0.000 0.249 430 L C 0.563 177.254 176.870 -0.298 0.000 1.091 430 L CA 0.126 54.789 54.840 -0.295 0.000 0.935 430 L CB 0.065 41.952 42.059 -0.286 0.000 1.367 430 L HN 0.867 nan 8.230 nan 0.000 0.524 431 N N 1.564 120.195 118.700 -0.116 0.000 2.699 431 N HA -0.156 4.584 4.740 -0.000 0.000 0.257 431 N C -1.051 174.393 175.510 -0.111 0.000 1.077 431 N CA 0.644 53.648 53.050 -0.076 0.000 0.702 431 N CB -1.036 37.427 38.487 -0.040 0.000 0.886 431 N HN 0.238 nan 8.380 nan 0.000 0.549 432 L N 0.000 121.170 121.223 -0.088 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 432 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502