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 1gy3_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.920 176.094 -0.290 0.000 1.182 175 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 175 V CB 0.000 31.826 31.823 0.005 0.000 1.184 176 P HA 0.345 nan 4.420 nan 0.000 0.214 176 P C -0.231 176.782 177.300 -0.479 0.000 1.807 176 P CA 0.118 62.794 63.100 -0.707 0.000 0.921 176 P CB 0.470 31.979 31.700 -0.318 0.000 1.835 177 D N -0.496 119.636 120.400 -0.448 0.000 2.324 177 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 177 D C 0.831 176.777 176.300 -0.590 0.000 0.984 177 D CA 0.985 54.673 54.000 -0.520 0.000 0.885 177 D CB 0.062 40.459 40.800 -0.673 0.000 0.996 177 D HN 0.335 nan 8.370 nan 0.000 0.505 178 Y N 0.314 120.577 120.300 -0.062 0.000 2.442 178 Y HA 0.093 4.643 4.550 -0.000 0.000 0.250 178 Y C 2.023 178.016 175.900 0.154 0.000 1.113 178 Y CA -0.125 58.002 58.100 0.045 0.000 1.273 178 Y CB -0.170 38.322 38.460 0.053 0.000 1.138 178 Y HN -0.076 nan 8.280 nan 0.000 0.522 179 H N 1.084 120.243 119.070 0.148 0.000 2.297 179 H HA -0.205 4.351 4.556 -0.000 0.000 0.289 179 H C 1.769 177.179 175.328 0.137 0.000 1.105 179 H CA 2.003 58.124 56.048 0.121 0.000 1.219 179 H CB -0.220 29.587 29.762 0.077 0.000 1.351 179 H HN 0.307 nan 8.280 nan 0.000 0.481 180 E N 0.337 120.680 120.200 0.237 0.000 2.106 180 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 180 E C 1.857 178.588 176.600 0.217 0.000 0.984 180 E CA 0.818 57.330 56.400 0.187 0.000 0.806 180 E CB -0.144 29.620 29.700 0.107 0.000 0.750 180 E HN 0.590 nan 8.360 nan 0.000 0.458 181 D N 0.874 121.397 120.400 0.204 0.000 2.097 181 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 181 D C 2.242 178.671 176.300 0.216 0.000 0.984 181 D CA 0.534 54.651 54.000 0.195 0.000 0.826 181 D CB -0.223 40.691 40.800 0.190 0.000 0.973 181 D HN 0.165 nan 8.370 nan 0.000 0.460 182 I N 0.731 121.431 120.570 0.217 0.000 2.052 182 I HA -0.372 3.798 4.170 -0.000 0.000 0.235 182 I C 2.501 178.742 176.117 0.205 0.000 1.046 182 I CA 1.557 62.972 61.300 0.191 0.000 1.308 182 I CB -0.415 37.677 38.000 0.154 0.000 1.031 182 I HN 0.078 nan 8.210 nan 0.000 0.395 183 H N 0.442 119.568 119.070 0.093 0.000 2.292 183 H HA -0.242 4.314 4.556 -0.000 0.000 0.292 183 H C 2.279 177.681 175.328 0.123 0.000 1.100 183 H CA 2.805 58.897 56.048 0.072 0.000 1.238 183 H CB -0.414 29.414 29.762 0.110 0.000 1.355 183 H HN 0.221 nan 8.280 nan 0.000 0.484 184 T N -0.517 114.194 114.554 0.262 0.000 2.622 184 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 184 T C 1.633 176.404 174.700 0.119 0.000 1.047 184 T CA 1.669 63.880 62.100 0.184 0.000 1.159 184 T CB -0.850 68.140 68.868 0.203 0.000 0.863 184 T HN 0.548 nan 8.240 nan 0.000 0.422 185 Y N 1.580 121.907 120.300 0.045 0.000 2.193 185 Y HA -0.157 4.393 4.550 -0.000 0.000 0.285 185 Y C 1.885 177.786 175.900 0.002 0.000 1.166 185 Y CA 1.241 59.356 58.100 0.026 0.000 1.181 185 Y CB -0.512 37.964 38.460 0.026 0.000 0.976 185 Y HN 0.174 nan 8.280 nan 0.000 0.520 186 L N -0.258 120.901 121.223 -0.107 0.000 2.156 186 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 186 L C 2.598 179.431 176.870 -0.061 0.000 1.095 186 L CA 0.898 55.608 54.840 -0.218 0.000 0.770 186 L CB -0.513 41.354 42.059 -0.319 0.000 0.914 186 L HN 0.021 nan 8.230 nan 0.000 0.439 187 R N 0.071 120.553 120.500 -0.029 0.000 2.189 187 R HA -0.149 4.191 4.340 -0.000 0.000 0.223 187 R C 2.007 178.310 176.300 0.005 0.000 1.092 187 R CA 1.040 57.172 56.100 0.053 0.000 0.989 187 R CB -0.182 30.110 30.300 -0.013 0.000 0.876 187 R HN 0.513 nan 8.270 nan 0.000 0.457 188 E N -0.535 119.627 120.200 -0.064 0.000 2.140 188 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 188 E C 1.662 178.185 176.600 -0.128 0.000 0.973 188 E CA 0.271 56.627 56.400 -0.073 0.000 0.829 188 E CB 0.263 29.924 29.700 -0.064 0.000 0.781 188 E HN 0.028 nan 8.360 nan 0.000 0.466 189 M N 1.353 120.796 119.600 -0.262 0.000 2.200 189 M HA -0.119 4.360 4.480 -0.000 0.000 0.265 189 M C 2.171 178.406 176.300 -0.108 0.000 1.066 189 M CA 1.363 56.502 55.300 -0.269 0.000 1.127 189 M CB -0.937 31.355 32.600 -0.513 0.000 1.379 189 M HN 0.242 nan 8.290 nan 0.000 0.420 190 E N 0.347 120.524 120.200 -0.039 0.000 2.085 190 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 190 E C 1.801 178.409 176.600 0.013 0.000 0.994 190 E CA 1.831 58.253 56.400 0.037 0.000 0.801 190 E CB -0.594 29.186 29.700 0.133 0.000 0.743 190 E HN 0.272 nan 8.360 nan 0.000 0.453 191 V N 1.693 121.607 119.914 0.001 0.000 2.343 191 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 191 V C 2.315 178.405 176.094 -0.007 0.000 1.051 191 V CA 2.245 64.545 62.300 -0.000 0.000 1.036 191 V CB -0.506 31.317 31.823 -0.000 0.000 0.654 191 V HN 0.267 nan 8.190 nan 0.000 0.451 192 K N -0.882 119.505 120.400 -0.021 0.000 2.439 192 K HA -0.028 4.292 4.320 -0.000 0.000 0.197 192 K C 1.363 177.956 176.600 -0.012 0.000 1.041 192 K CA 1.055 57.331 56.287 -0.018 0.000 0.970 192 K CB -0.156 32.329 32.500 -0.025 0.000 0.773 192 K HN 0.481 nan 8.250 nan 0.000 0.479 193 C N 0.904 120.200 119.300 -0.006 0.000 3.125 193 C HA 0.191 4.651 4.460 -0.000 0.000 0.284 193 C C 0.364 175.364 174.990 0.018 0.000 1.386 193 C CA -0.865 58.157 59.018 0.006 0.000 1.763 193 C CB -0.722 27.025 27.740 0.012 0.000 2.377 193 C HN 0.179 nan 8.230 nan 0.000 0.620 194 K N 2.763 123.171 120.400 0.014 0.000 2.258 194 K HA 0.455 4.774 4.320 -0.000 0.000 0.284 194 K C -2.559 174.050 176.600 0.015 0.000 1.051 194 K CA -1.216 55.083 56.287 0.021 0.000 0.923 194 K CB 0.160 32.670 32.500 0.017 0.000 1.046 194 K HN 0.029 nan 8.250 nan 0.000 0.474 195 P HA 0.037 nan 4.420 nan 0.000 0.271 195 P C -1.418 175.907 177.300 0.042 0.000 1.244 195 P CA -0.278 62.831 63.100 0.014 0.000 0.793 195 P CB 0.300 32.029 31.700 0.048 0.000 0.984 196 K N 0.470 120.900 120.400 0.050 0.000 2.258 196 K HA 0.210 4.530 4.320 -0.000 0.000 0.284 196 K C 0.646 177.337 176.600 0.153 0.000 1.051 196 K CA -0.557 55.774 56.287 0.073 0.000 0.923 196 K CB 0.299 32.827 32.500 0.047 0.000 1.046 196 K HN 0.030 nan 8.250 nan 0.000 0.474 197 V N 3.825 123.782 119.914 0.071 0.000 2.225 197 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 197 V C 1.743 177.836 176.094 -0.001 0.000 1.055 197 V CA 2.283 64.600 62.300 0.028 0.000 1.032 197 V CB -0.850 30.950 31.823 -0.038 0.000 0.655 197 V HN 1.083 nan 8.190 nan 0.000 0.458 198 G N -1.066 107.719 108.800 -0.024 0.000 3.639 198 G HA2 0.151 4.111 3.960 -0.000 0.000 0.279 198 G HA3 0.151 4.111 3.960 -0.000 0.000 0.279 198 G C 0.690 175.554 174.900 -0.059 0.000 1.312 198 G CA 0.275 45.322 45.100 -0.088 0.000 1.355 198 G HN 0.761 nan 8.290 nan 0.000 0.595 199 Y N -1.098 119.187 120.300 -0.025 0.000 2.256 199 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 199 Y C 2.283 178.173 175.900 -0.016 0.000 1.155 199 Y CA 1.228 59.315 58.100 -0.022 0.000 1.203 199 Y CB -0.346 38.102 38.460 -0.019 0.000 0.980 199 Y HN 0.249 nan 8.280 nan 0.000 0.530 200 M N 1.396 120.675 119.600 -0.535 0.000 2.080 200 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 200 M C 2.371 178.605 176.300 -0.110 0.000 1.068 200 M CA 1.711 56.816 55.300 -0.325 0.000 1.109 200 M CB -0.616 31.734 32.600 -0.417 0.000 1.342 200 M HN 0.321 nan 8.290 nan 0.000 0.405 201 K N 0.166 120.500 120.400 -0.110 0.000 2.066 201 K HA -0.267 4.052 4.320 -0.000 0.000 0.221 201 K C 1.544 178.133 176.600 -0.019 0.000 1.056 201 K CA 1.955 58.209 56.287 -0.056 0.000 0.950 201 K CB -0.301 32.168 32.500 -0.051 0.000 0.726 201 K HN 0.268 nan 8.250 nan 0.000 0.456 202 K N 0.976 121.381 120.400 0.008 0.000 2.504 202 K HA -0.004 4.316 4.320 -0.000 0.000 0.195 202 K C 0.811 177.431 176.600 0.033 0.000 1.036 202 K CA 0.408 56.708 56.287 0.022 0.000 0.984 202 K CB -0.026 32.492 32.500 0.031 0.000 0.788 202 K HN 0.270 nan 8.250 nan 0.000 0.488 203 Q N 1.527 121.355 119.800 0.047 0.000 2.293 203 Q HA 0.066 4.406 4.340 -0.000 0.000 0.263 203 Q C -1.575 174.442 176.000 0.028 0.000 1.002 203 Q CA -1.438 54.401 55.803 0.059 0.000 0.910 203 Q CB 1.182 29.981 28.738 0.101 0.000 1.185 203 Q HN -0.010 nan 8.270 nan 0.000 0.401 204 P HA -0.124 nan 4.420 nan 0.000 0.215 204 P C 0.557 177.866 177.300 0.015 0.000 1.157 204 P CA 1.115 64.223 63.100 0.014 0.000 0.863 204 P CB 0.535 32.243 31.700 0.013 0.000 0.787 205 D N -0.659 119.754 120.400 0.023 0.000 2.338 205 D HA 0.042 4.682 4.640 -0.000 0.000 0.224 205 D C 1.132 177.446 176.300 0.024 0.000 0.967 205 D CA -0.048 53.965 54.000 0.021 0.000 0.896 205 D CB -0.116 40.699 40.800 0.024 0.000 1.028 205 D HN 0.138 nan 8.370 nan 0.000 0.493 206 I N -0.365 120.227 120.570 0.037 0.000 2.834 206 I HA 0.462 4.631 4.170 -0.000 0.000 0.305 206 I C 0.167 176.299 176.117 0.024 0.000 1.008 206 I CA -0.463 60.861 61.300 0.040 0.000 1.273 206 I CB 1.560 39.601 38.000 0.068 0.000 1.432 206 I HN -0.011 nan 8.210 nan 0.000 0.557 207 T N -0.257 114.307 114.554 0.016 0.000 2.831 207 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 207 T C 0.605 175.299 174.700 -0.009 0.000 1.070 207 T CA -0.869 61.226 62.100 -0.008 0.000 1.010 207 T CB 1.321 70.183 68.868 -0.009 0.000 1.264 207 T HN 0.645 nan 8.240 nan 0.000 0.532 208 N N 0.501 119.182 118.700 -0.032 0.000 2.289 208 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 208 N C 1.885 177.405 175.510 0.017 0.000 1.016 208 N CA 1.305 54.343 53.050 -0.021 0.000 0.872 208 N CB -0.421 38.044 38.487 -0.037 0.000 0.973 208 N HN 0.605 nan 8.380 nan 0.000 0.433 209 S N 0.803 116.511 115.700 0.012 0.000 2.357 209 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 209 S C 1.983 176.605 174.600 0.037 0.000 1.031 209 S CA 0.560 58.775 58.200 0.025 0.000 0.982 209 S CB 0.006 63.211 63.200 0.008 0.000 0.853 209 S HN 0.160 nan 8.310 nan 0.000 0.458 210 M N 0.874 120.490 119.600 0.028 0.000 2.149 210 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 210 M C 2.455 178.786 176.300 0.052 0.000 1.064 210 M CA 1.676 56.995 55.300 0.032 0.000 1.102 210 M CB -0.519 32.096 32.600 0.026 0.000 1.369 210 M HN 0.332 nan 8.290 nan 0.000 0.408 211 R N 0.786 121.323 120.500 0.061 0.000 2.091 211 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 211 R C 2.238 178.591 176.300 0.089 0.000 1.136 211 R CA 1.723 57.873 56.100 0.083 0.000 0.959 211 R CB -0.291 30.061 30.300 0.087 0.000 0.856 211 R HN 0.362 nan 8.270 nan 0.000 0.437 212 A N 1.321 124.194 122.820 0.087 0.000 1.883 212 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 212 A C 2.179 179.829 177.584 0.110 0.000 1.186 212 A CA 1.692 53.793 52.037 0.106 0.000 0.624 212 A CB -0.626 18.462 19.000 0.148 0.000 0.822 212 A HN 0.394 nan 8.150 nan 0.000 0.444 213 I N -0.779 119.849 120.570 0.096 0.000 2.151 213 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 213 I C 2.498 178.690 176.117 0.124 0.000 1.080 213 I CA 1.704 63.058 61.300 0.091 0.000 1.339 213 I CB -0.467 37.559 38.000 0.043 0.000 1.039 213 I HN 0.440 nan 8.210 nan 0.000 0.409 214 L N 0.518 121.810 121.223 0.115 0.000 2.017 214 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 214 L C 2.392 179.411 176.870 0.250 0.000 1.073 214 L CA 1.726 56.679 54.840 0.188 0.000 0.745 214 L CB -0.453 41.690 42.059 0.140 0.000 0.894 214 L HN -0.045 nan 8.230 nan 0.000 0.432 215 V N -0.008 119.998 119.914 0.153 0.000 2.295 215 V HA -0.310 3.809 4.120 -0.000 0.000 0.246 215 V C 2.342 178.503 176.094 0.112 0.000 1.049 215 V CA 2.027 64.391 62.300 0.107 0.000 1.024 215 V CB -0.773 31.076 31.823 0.044 0.000 0.648 215 V HN 0.578 nan 8.190 nan 0.000 0.447 216 D N -1.301 119.172 120.400 0.122 0.000 2.158 216 D HA -0.281 4.359 4.640 -0.000 0.000 0.197 216 D C 1.854 178.264 176.300 0.183 0.000 0.995 216 D CA 1.679 55.750 54.000 0.119 0.000 0.846 216 D CB -0.207 40.665 40.800 0.119 0.000 0.941 216 D HN 0.614 nan 8.370 nan 0.000 0.456 217 W N 0.459 121.780 121.300 0.035 0.000 2.476 217 W HA 0.065 4.724 4.660 -0.000 0.000 0.281 217 W C 1.544 178.094 176.519 0.051 0.000 1.230 217 W CA 0.673 58.044 57.345 0.043 0.000 1.287 217 W CB -0.200 29.285 29.460 0.042 0.000 1.108 217 W HN -0.025 nan 8.180 nan 0.000 0.567 218 L N 0.105 121.343 121.223 0.024 0.000 2.201 218 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 218 L C 2.194 178.957 176.870 -0.179 0.000 1.105 218 L CA 0.912 55.614 54.840 -0.230 0.000 0.775 218 L CB -1.020 41.016 42.059 -0.038 0.000 0.913 218 L HN -0.119 nan 8.230 nan 0.000 0.440 219 V N -0.226 119.650 119.914 -0.064 0.000 2.307 219 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 219 V C 2.340 178.404 176.094 -0.050 0.000 1.045 219 V CA 1.730 64.014 62.300 -0.027 0.000 1.024 219 V CB -0.414 31.424 31.823 0.025 0.000 0.651 219 V HN 0.434 nan 8.190 nan 0.000 0.449 220 E N -0.064 120.093 120.200 -0.071 0.000 2.085 220 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 220 E C 2.251 178.768 176.600 -0.140 0.000 0.994 220 E CA 1.636 57.994 56.400 -0.070 0.000 0.801 220 E CB -0.224 29.461 29.700 -0.026 0.000 0.743 220 E HN 0.442 nan 8.360 nan 0.000 0.453 221 V N 0.528 120.240 119.914 -0.337 0.000 2.282 221 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 221 V C 2.279 178.332 176.094 -0.069 0.000 1.057 221 V CA 2.091 64.201 62.300 -0.316 0.000 1.032 221 V CB -0.904 30.546 31.823 -0.621 0.000 0.645 221 V HN 0.453 nan 8.190 nan 0.000 0.447 222 G N -1.211 107.552 108.800 -0.061 0.000 2.572 222 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 222 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 222 G C 1.442 176.376 174.900 0.056 0.000 1.133 222 G CA 0.192 45.308 45.100 0.026 0.000 0.791 222 G HN 0.453 nan 8.290 nan 0.000 0.538 223 E N 0.731 120.950 120.200 0.031 0.000 2.072 223 E HA -0.055 4.294 4.350 -0.000 0.000 0.190 223 E C 2.300 178.908 176.600 0.013 0.000 0.982 223 E CA 0.726 57.142 56.400 0.027 0.000 0.803 223 E CB -0.152 29.559 29.700 0.018 0.000 0.755 223 E HN 0.363 nan 8.360 nan 0.000 0.453 224 E N -0.100 120.110 120.200 0.016 0.000 2.085 224 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 224 E C 1.104 177.618 176.600 -0.143 0.000 0.994 224 E CA 1.097 57.464 56.400 -0.055 0.000 0.801 224 E CB -0.186 29.496 29.700 -0.029 0.000 0.743 224 E HN 0.282 nan 8.360 nan 0.000 0.453 225 Y N -0.311 119.948 120.300 -0.068 0.000 2.468 225 Y HA 0.247 4.796 4.550 -0.000 0.000 0.268 225 Y C 0.045 175.931 175.900 -0.024 0.000 1.177 225 Y CA -0.006 58.059 58.100 -0.058 0.000 1.265 225 Y CB 0.318 38.718 38.460 -0.100 0.000 1.103 225 Y HN -0.158 nan 8.280 nan 0.000 0.522 226 K N 0.088 120.543 120.400 0.092 0.000 3.096 226 K HA -0.194 4.126 4.320 -0.000 0.000 0.266 226 K C -0.853 175.804 176.600 0.096 0.000 1.043 226 K CA 0.373 56.701 56.287 0.068 0.000 0.758 226 K CB -2.074 30.449 32.500 0.039 0.000 1.260 226 K HN 0.318 nan 8.250 nan 0.000 0.481 227 L N 0.845 122.133 121.223 0.109 0.000 2.418 227 L HA 0.189 4.529 4.340 -0.000 0.000 0.265 227 L C 1.179 178.108 176.870 0.098 0.000 1.143 227 L CA -0.893 54.010 54.840 0.104 0.000 0.809 227 L CB 0.549 42.666 42.059 0.097 0.000 1.124 227 L HN 0.123 nan 8.230 nan 0.000 0.456 228 Q N 1.357 121.215 119.800 0.095 0.000 2.421 228 Q HA 0.028 4.367 4.340 -0.000 0.000 0.255 228 Q C 0.685 176.758 176.000 0.123 0.000 1.013 228 Q CA -0.041 55.823 55.803 0.103 0.000 0.895 228 Q CB 0.461 29.251 28.738 0.085 0.000 1.271 228 Q HN 0.466 nan 8.270 nan 0.000 0.460 229 N N 1.559 120.351 118.700 0.153 0.000 2.205 229 N HA -0.202 4.537 4.740 -0.000 0.000 0.186 229 N C 1.378 177.021 175.510 0.222 0.000 1.015 229 N CA 1.047 54.219 53.050 0.204 0.000 0.862 229 N CB 0.062 38.694 38.487 0.242 0.000 0.986 229 N HN 0.537 nan 8.380 nan 0.000 0.429 230 E N 0.675 120.950 120.200 0.126 0.000 2.070 230 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 230 E C 1.567 178.231 176.600 0.107 0.000 1.004 230 E CA 1.675 58.126 56.400 0.085 0.000 0.805 230 E CB -0.611 29.123 29.700 0.056 0.000 0.744 230 E HN 0.285 nan 8.360 nan 0.000 0.451 231 T N 1.281 115.895 114.554 0.099 0.000 2.665 231 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 231 T C 1.843 176.559 174.700 0.026 0.000 1.035 231 T CA 1.415 63.559 62.100 0.072 0.000 1.151 231 T CB -0.471 68.448 68.868 0.085 0.000 0.862 231 T HN 0.188 nan 8.240 nan 0.000 0.438 232 L N -0.267 120.987 121.223 0.051 0.000 2.042 232 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 232 L C 2.519 179.346 176.870 -0.071 0.000 1.076 232 L CA 1.872 56.701 54.840 -0.018 0.000 0.749 232 L CB -0.307 41.739 42.059 -0.021 0.000 0.893 232 L HN 0.389 nan 8.230 nan 0.000 0.432 233 H N -0.741 118.289 119.070 -0.068 0.000 2.357 233 H HA -0.119 4.436 4.556 -0.000 0.000 0.301 233 H C 2.207 177.424 175.328 -0.184 0.000 1.082 233 H CA 1.561 57.556 56.048 -0.089 0.000 1.342 233 H CB -0.056 29.674 29.762 -0.055 0.000 1.389 233 H HN 0.237 nan 8.280 nan 0.000 0.511 234 L N -0.272 120.883 121.223 -0.114 0.000 2.131 234 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 234 L C 2.628 178.997 176.870 -0.835 0.000 1.092 234 L CA 0.851 55.417 54.840 -0.457 0.000 0.759 234 L CB -0.467 41.335 42.059 -0.429 0.000 0.903 234 L HN 0.356 nan 8.230 nan 0.000 0.435 235 A N -0.102 122.440 122.820 -0.464 0.000 1.841 235 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 235 A C 2.321 179.793 177.584 -0.187 0.000 1.195 235 A CA 1.665 53.509 52.037 -0.322 0.000 0.611 235 A CB -0.880 18.039 19.000 -0.136 0.000 0.835 235 A HN 0.141 nan 8.150 nan 0.000 0.443 236 V N 1.901 121.733 119.914 -0.138 0.000 2.282 236 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 236 V C 2.598 178.671 176.094 -0.035 0.000 1.057 236 V CA 2.353 64.614 62.300 -0.065 0.000 1.032 236 V CB -1.204 30.570 31.823 -0.081 0.000 0.645 236 V HN 0.811 nan 8.190 nan 0.000 0.447 237 N N -0.130 118.523 118.700 -0.078 0.000 2.036 237 N HA -0.258 4.482 4.740 -0.000 0.000 0.195 237 N C 1.973 177.535 175.510 0.086 0.000 1.037 237 N CA 2.292 55.334 53.050 -0.014 0.000 0.855 237 N CB -0.310 38.154 38.487 -0.039 0.000 1.033 237 N HN 0.499 nan 8.380 nan 0.000 0.423 238 Y N 1.500 121.775 120.300 -0.042 0.000 2.081 238 Y HA -0.143 4.407 4.550 -0.000 0.000 0.280 238 Y C 2.685 178.565 175.900 -0.034 0.000 1.163 238 Y CA 0.609 58.672 58.100 -0.061 0.000 1.135 238 Y CB -1.074 37.322 38.460 -0.107 0.000 0.970 238 Y HN 0.075 nan 8.280 nan 0.000 0.498 239 I N -0.136 120.505 120.570 0.118 0.000 2.091 239 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 239 I C 2.241 178.408 176.117 0.084 0.000 1.061 239 I CA 1.716 63.059 61.300 0.072 0.000 1.317 239 I CB -0.491 37.544 38.000 0.058 0.000 1.031 239 I HN 0.140 nan 8.210 nan 0.000 0.401 240 D N 0.797 121.232 120.400 0.058 0.000 2.120 240 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 240 D C 2.302 178.491 176.300 -0.184 0.000 0.994 240 D CA 1.514 55.497 54.000 -0.027 0.000 0.838 240 D CB -0.392 40.458 40.800 0.083 0.000 0.976 240 D HN 0.211 nan 8.370 nan 0.000 0.447 241 R N -0.514 119.954 120.500 -0.055 0.000 2.140 241 R HA -0.205 4.135 4.340 -0.000 0.000 0.250 241 R C 2.384 178.624 176.300 -0.100 0.000 1.150 241 R CA 1.400 57.455 56.100 -0.075 0.000 0.966 241 R CB -0.545 29.759 30.300 0.005 0.000 0.869 241 R HN 0.231 nan 8.270 nan 0.000 0.445 242 F N 0.954 120.801 119.950 -0.173 0.000 2.084 242 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 242 F C 1.844 177.517 175.800 -0.211 0.000 1.111 242 F CA 1.347 59.247 58.000 -0.166 0.000 1.224 242 F CB -0.155 38.771 39.000 -0.124 0.000 0.991 242 F HN -0.108 nan 8.300 nan 0.000 0.471 243 L N -0.419 120.798 121.223 -0.009 0.000 2.349 243 L HA -0.208 4.132 4.340 -0.000 0.000 0.220 243 L C 2.568 179.141 176.870 -0.496 0.000 1.130 243 L CA 1.088 55.819 54.840 -0.181 0.000 0.791 243 L CB -0.867 41.152 42.059 -0.066 0.000 0.918 243 L HN 0.214 nan 8.230 nan 0.000 0.444 244 S N -0.614 114.697 115.700 -0.648 0.000 2.419 244 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 244 S C 1.881 176.310 174.600 -0.283 0.000 1.016 244 S CA 1.573 59.431 58.200 -0.571 0.000 0.974 244 S CB -0.007 62.964 63.200 -0.382 0.000 0.786 244 S HN 0.613 nan 8.310 nan 0.000 0.492 245 S N -0.916 114.597 115.700 -0.312 0.000 2.787 245 S HA 0.447 4.917 4.470 -0.000 0.000 0.255 245 S C 0.032 174.450 174.600 -0.303 0.000 1.051 245 S CA -0.692 57.357 58.200 -0.252 0.000 1.124 245 S CB 0.214 63.273 63.200 -0.233 0.000 1.104 245 S HN 0.234 nan 8.310 nan 0.000 0.623 246 M N 1.580 120.951 119.600 -0.381 0.000 2.464 246 M HA 0.497 4.977 4.480 -0.000 0.000 0.308 246 M C -0.707 175.504 176.300 -0.148 0.000 1.127 246 M CA -0.346 54.750 55.300 -0.341 0.000 0.913 246 M CB 1.681 33.894 32.600 -0.645 0.000 1.689 246 M HN 0.075 nan 8.290 nan 0.000 0.445 247 S N 1.672 117.324 115.700 -0.081 0.000 2.475 247 S HA 0.631 5.101 4.470 -0.000 0.000 0.281 247 S C -0.703 173.909 174.600 0.019 0.000 1.198 247 S CA -0.456 57.736 58.200 -0.014 0.000 1.063 247 S CB 0.355 63.547 63.200 -0.013 0.000 0.972 247 S HN 0.466 nan 8.310 nan 0.000 0.486 248 V N 6.542 126.488 119.914 0.054 0.000 2.577 248 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 248 V C -0.154 175.976 176.094 0.060 0.000 1.042 248 V CA -0.799 61.546 62.300 0.074 0.000 0.872 248 V CB 1.766 33.659 31.823 0.118 0.000 0.998 248 V HN 0.777 nan 8.190 nan 0.000 0.423 249 L N 4.605 125.858 121.223 0.050 0.000 2.436 249 L HA 0.369 4.709 4.340 -0.000 0.000 0.265 249 L C 1.988 178.887 176.870 0.048 0.000 1.168 249 L CA -0.282 54.583 54.840 0.043 0.000 0.815 249 L CB 0.635 42.716 42.059 0.037 0.000 1.109 249 L HN 0.824 nan 8.230 nan 0.000 0.462 250 R N 1.484 122.007 120.500 0.039 0.000 2.127 250 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 250 R C 1.524 177.850 176.300 0.042 0.000 1.134 250 R CA 1.465 57.587 56.100 0.036 0.000 0.975 250 R CB -0.740 29.573 30.300 0.021 0.000 0.865 250 R HN 0.824 nan 8.270 nan 0.000 0.447 251 G N 0.555 109.385 108.800 0.049 0.000 2.559 251 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 251 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 251 G C 1.221 176.218 174.900 0.162 0.000 1.126 251 G CA 0.164 45.307 45.100 0.071 0.000 0.778 251 G HN 0.155 nan 8.290 nan 0.000 0.543 252 K N -0.539 119.934 120.400 0.122 0.000 2.399 252 K HA 0.231 4.551 4.320 -0.000 0.000 0.196 252 K C 2.058 178.675 176.600 0.028 0.000 1.103 252 K CA -0.268 56.070 56.287 0.086 0.000 0.986 252 K CB -0.254 32.261 32.500 0.025 0.000 0.952 252 K HN 0.293 nan 8.250 nan 0.000 0.541 253 L N 2.365 123.620 121.223 0.053 0.000 2.089 253 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 253 L C 2.325 179.209 176.870 0.023 0.000 1.079 253 L CA 2.008 56.872 54.840 0.040 0.000 0.758 253 L CB -0.394 41.697 42.059 0.054 0.000 0.891 253 L HN 0.253 nan 8.230 nan 0.000 0.433 254 Q N -1.241 118.600 119.800 0.069 0.000 2.167 254 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 254 Q C 2.186 178.235 176.000 0.082 0.000 0.970 254 Q CA 1.726 57.584 55.803 0.091 0.000 0.855 254 Q CB -0.201 28.601 28.738 0.107 0.000 0.911 254 Q HN 0.581 nan 8.270 nan 0.000 0.438 255 L N -0.183 120.915 121.223 -0.208 0.000 2.072 255 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 255 L C 2.056 178.722 176.870 -0.339 0.000 1.079 255 L CA 1.308 55.735 54.840 -0.689 0.000 0.752 255 L CB -0.531 40.693 42.059 -1.393 0.000 0.906 255 L HN 0.080 nan 8.230 nan 0.000 0.436 256 V N 0.353 120.111 119.914 -0.259 0.000 2.287 256 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 256 V C 2.637 178.598 176.094 -0.221 0.000 1.053 256 V CA 1.880 63.993 62.300 -0.312 0.000 1.027 256 V CB -1.831 29.836 31.823 -0.260 0.000 0.646 256 V HN 0.625 nan 8.190 nan 0.000 0.447 257 G N -0.601 108.157 108.800 -0.070 0.000 2.433 257 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 257 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 257 G C 1.707 176.636 174.900 0.048 0.000 1.186 257 G CA 1.555 46.681 45.100 0.044 0.000 0.779 257 G HN 0.449 nan 8.290 nan 0.000 0.543 258 T N 1.551 116.167 114.554 0.102 0.000 2.759 258 T HA -0.004 4.345 4.350 -0.000 0.000 0.269 258 T C 2.756 177.315 174.700 -0.235 0.000 1.042 258 T CA 1.553 63.667 62.100 0.024 0.000 1.140 258 T CB -0.330 68.656 68.868 0.198 0.000 0.864 258 T HN 0.379 nan 8.240 nan 0.000 0.455 259 A N 1.039 123.723 122.820 -0.226 0.000 1.969 259 A HA 0.248 4.568 4.320 -0.000 0.000 0.218 259 A C 2.563 179.994 177.584 -0.255 0.000 1.169 259 A CA 1.625 53.496 52.037 -0.276 0.000 0.635 259 A CB -0.817 18.010 19.000 -0.288 0.000 0.810 259 A HN 0.501 nan 8.150 nan 0.000 0.445 260 A N -1.080 121.624 122.820 -0.194 0.000 1.929 260 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 260 A C 2.133 179.676 177.584 -0.067 0.000 1.176 260 A CA 1.835 53.831 52.037 -0.069 0.000 0.628 260 A CB -0.426 18.583 19.000 0.015 0.000 0.816 260 A HN 0.490 nan 8.150 nan 0.000 0.444 261 M N -0.797 118.703 119.600 -0.166 0.000 2.159 261 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 261 M C 1.785 177.922 176.300 -0.272 0.000 1.063 261 M CA 1.134 56.334 55.300 -0.166 0.000 1.110 261 M CB -0.412 32.136 32.600 -0.087 0.000 1.374 261 M HN 0.395 nan 8.290 nan 0.000 0.411 262 L N 0.230 121.078 121.223 -0.625 0.000 1.934 262 L HA -0.243 4.096 4.340 -0.000 0.000 0.227 262 L C 2.052 178.853 176.870 -0.115 0.000 1.084 262 L CA 2.096 56.638 54.840 -0.496 0.000 0.790 262 L CB -1.388 40.399 42.059 -0.453 0.000 0.896 262 L HN 0.403 nan 8.230 nan 0.000 0.437 263 L N -0.423 120.751 121.223 -0.083 0.000 1.980 263 L HA -0.388 3.952 4.340 -0.000 0.000 0.232 263 L C 2.611 179.592 176.870 0.184 0.000 1.092 263 L CA 2.462 57.323 54.840 0.035 0.000 0.808 263 L CB -1.135 40.901 42.059 -0.037 0.000 0.908 263 L HN 0.537 nan 8.230 nan 0.000 0.442 264 A N -1.290 121.693 122.820 0.272 0.000 1.985 264 A HA -0.336 3.984 4.320 -0.000 0.000 0.223 264 A C 2.405 180.120 177.584 0.219 0.000 1.189 264 A CA 2.683 54.862 52.037 0.237 0.000 0.658 264 A CB -0.950 18.054 19.000 0.006 0.000 0.820 264 A HN 0.525 nan 8.150 nan 0.000 0.464 265 S N -0.751 115.044 115.700 0.157 0.000 2.345 265 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 265 S C 1.887 176.577 174.600 0.149 0.000 1.031 265 S CA 1.649 59.942 58.200 0.155 0.000 0.996 265 S CB -0.226 63.083 63.200 0.181 0.000 0.882 265 S HN 0.675 nan 8.310 nan 0.000 0.445 266 K N 0.174 120.662 120.400 0.147 0.000 2.362 266 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 266 K C 1.554 178.242 176.600 0.146 0.000 1.046 266 K CA 0.762 57.123 56.287 0.123 0.000 0.952 266 K CB -0.145 32.420 32.500 0.109 0.000 0.753 266 K HN 0.333 nan 8.250 nan 0.000 0.466 267 F N 0.946 120.937 119.950 0.069 0.000 2.179 267 F HA -0.030 4.497 4.527 -0.000 0.000 0.292 267 F C 2.047 177.877 175.800 0.049 0.000 1.089 267 F CA 1.150 59.194 58.000 0.073 0.000 1.295 267 F CB 0.330 39.404 39.000 0.122 0.000 1.041 267 F HN -0.117 nan 8.300 nan 0.000 0.487 268 E N -0.117 120.163 120.200 0.133 0.000 2.473 268 E HA 0.076 4.426 4.350 -0.000 0.000 0.204 268 E C 0.052 176.640 176.600 -0.021 0.000 0.994 268 E CA 0.057 56.468 56.400 0.018 0.000 0.945 268 E CB 0.063 29.868 29.700 0.174 0.000 0.990 268 E HN 0.186 nan 8.360 nan 0.000 0.493 269 E N 0.211 120.415 120.200 0.006 0.000 2.283 269 E HA 0.167 4.516 4.350 -0.000 0.000 0.271 269 E C 1.176 177.726 176.600 -0.083 0.000 1.031 269 E CA -0.314 56.083 56.400 -0.004 0.000 0.868 269 E CB 1.258 30.992 29.700 0.056 0.000 1.094 269 E HN 0.138 nan 8.360 nan 0.000 0.401 270 I N 0.470 120.950 120.570 -0.151 0.000 2.193 270 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 270 I C 0.285 176.110 176.117 -0.486 0.000 1.084 270 I CA 1.194 62.269 61.300 -0.376 0.000 1.365 270 I CB 0.030 37.728 38.000 -0.502 0.000 1.064 270 I HN 0.364 nan 8.210 nan 0.000 0.410 271 Y N 2.564 122.884 120.300 0.033 0.000 2.919 271 Y HA 0.349 4.898 4.550 -0.000 0.000 0.341 271 Y C -2.128 173.809 175.900 0.061 0.000 1.045 271 Y CA -3.426 54.700 58.100 0.043 0.000 1.218 271 Y CB -0.351 38.133 38.460 0.040 0.000 1.137 271 Y HN 0.045 nan 8.280 nan 0.000 0.577 272 P HA 0.194 nan 4.420 nan 0.000 0.275 272 P C -2.599 174.799 177.300 0.163 0.000 1.227 272 P CA -1.396 61.800 63.100 0.160 0.000 0.781 272 P CB 0.953 32.739 31.700 0.143 0.000 0.906 273 P HA 0.030 nan 4.420 nan 0.000 0.267 273 P C 0.157 177.517 177.300 0.100 0.000 1.200 273 P CA 0.194 63.305 63.100 0.019 0.000 0.772 273 P CB 0.337 31.779 31.700 -0.429 0.000 0.855 274 E N 1.768 122.026 120.200 0.096 0.000 2.373 274 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 274 E C 0.548 177.266 176.600 0.196 0.000 1.073 274 E CA -0.747 55.735 56.400 0.137 0.000 0.894 274 E CB 0.591 30.355 29.700 0.106 0.000 1.008 274 E HN 0.069 nan 8.360 nan 0.000 0.420 275 V N 3.223 123.265 119.914 0.214 0.000 2.277 275 V HA -0.381 3.739 4.120 -0.000 0.000 0.253 275 V C 2.424 178.653 176.094 0.225 0.000 1.067 275 V CA 2.729 65.174 62.300 0.242 0.000 1.047 275 V CB -1.213 30.695 31.823 0.142 0.000 0.649 275 V HN 0.887 nan 8.190 nan 0.000 0.447 276 A N -0.673 122.242 122.820 0.158 0.000 2.024 276 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 276 A C 2.137 179.828 177.584 0.178 0.000 1.164 276 A CA 1.970 54.097 52.037 0.149 0.000 0.643 276 A CB -0.477 18.587 19.000 0.106 0.000 0.806 276 A HN 0.709 nan 8.150 nan 0.000 0.451 277 E N -1.626 118.659 120.200 0.142 0.000 2.208 277 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 277 E C 1.397 178.029 176.600 0.053 0.000 0.988 277 E CA 0.763 57.240 56.400 0.129 0.000 0.828 277 E CB -0.191 29.544 29.700 0.057 0.000 0.763 277 E HN 0.708 nan 8.360 nan 0.000 0.478 278 F N 0.371 120.361 119.950 0.066 0.000 2.293 278 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 278 F C 2.195 178.064 175.800 0.115 0.000 1.089 278 F CA 0.501 58.520 58.000 0.032 0.000 1.377 278 F CB -0.157 38.842 39.000 -0.001 0.000 1.051 278 F HN -0.158 nan 8.300 nan 0.000 0.511 279 V N -0.614 119.489 119.914 0.315 0.000 2.358 279 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 279 V C 2.125 178.357 176.094 0.230 0.000 1.047 279 V CA 1.997 64.451 62.300 0.256 0.000 1.035 279 V CB -1.039 30.912 31.823 0.213 0.000 0.658 279 V HN 0.437 nan 8.190 nan 0.000 0.452 280 Y N 2.187 122.572 120.300 0.142 0.000 2.128 280 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 280 Y C 2.236 178.227 175.900 0.152 0.000 1.154 280 Y CA 2.187 60.359 58.100 0.121 0.000 1.149 280 Y CB -0.533 37.986 38.460 0.098 0.000 0.976 280 Y HN 0.388 nan 8.280 nan 0.000 0.505 281 I N -0.824 119.606 120.570 -0.234 0.000 2.756 281 I HA -0.131 4.039 4.170 -0.000 0.000 0.262 281 I C 1.877 178.052 176.117 0.098 0.000 1.225 281 I CA 1.643 62.821 61.300 -0.203 0.000 1.472 281 I CB -1.105 36.897 38.000 0.003 0.000 1.094 281 I HN 0.335 nan 8.210 nan 0.000 0.454 282 T N -2.809 111.840 114.554 0.158 0.000 3.129 282 T HA 0.034 4.384 4.350 -0.000 0.000 0.251 282 T C 0.737 175.426 174.700 -0.019 0.000 1.117 282 T CA 0.476 62.649 62.100 0.121 0.000 1.034 282 T CB -0.446 68.515 68.868 0.155 0.000 0.968 282 T HN 0.470 nan 8.240 nan 0.000 0.526 283 D N 1.721 122.105 120.400 -0.026 0.000 2.746 283 D HA -0.155 4.484 4.640 -0.000 0.000 0.236 283 D C -0.224 176.079 176.300 0.004 0.000 1.129 283 D CA 0.966 54.957 54.000 -0.015 0.000 0.691 283 D CB -1.861 38.917 40.800 -0.036 0.000 1.077 283 D HN 0.459 nan 8.370 nan 0.000 0.432 284 D N -2.437 117.986 120.400 0.039 0.000 3.059 284 D HA -0.223 4.417 4.640 -0.000 0.000 0.213 284 D C 1.231 177.494 176.300 -0.062 0.000 1.144 284 D CA 1.443 55.460 54.000 0.028 0.000 0.975 284 D CB -1.530 39.295 40.800 0.042 0.000 1.125 284 D HN 0.525 nan 8.370 nan 0.000 0.412 285 T N -1.053 113.391 114.554 -0.184 0.000 2.760 285 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 285 T C 0.639 175.031 174.700 -0.512 0.000 1.047 285 T CA 1.474 63.310 62.100 -0.439 0.000 1.139 285 T CB -0.052 68.376 68.868 -0.733 0.000 0.855 285 T HN 0.310 nan 8.240 nan 0.000 0.471 286 Y N -0.159 120.159 120.300 0.030 0.000 2.605 286 Y HA 0.497 5.047 4.550 -0.000 0.000 0.343 286 Y C 0.604 176.530 175.900 0.044 0.000 1.036 286 Y CA -1.883 56.235 58.100 0.030 0.000 1.065 286 Y CB 0.972 39.448 38.460 0.026 0.000 1.288 286 Y HN -0.101 nan 8.280 nan 0.000 0.481 287 T N -2.825 111.857 114.554 0.213 0.000 2.897 287 T HA 0.314 4.664 4.350 -0.000 0.000 0.278 287 T C 1.027 175.803 174.700 0.127 0.000 0.981 287 T CA -0.784 61.397 62.100 0.136 0.000 0.973 287 T CB 1.638 70.564 68.868 0.097 0.000 1.092 287 T HN 0.731 nan 8.240 nan 0.000 0.543 288 K N 0.358 120.819 120.400 0.102 0.000 1.985 288 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 288 K C 2.223 178.861 176.600 0.064 0.000 1.047 288 K CA 1.425 57.766 56.287 0.091 0.000 0.932 288 K CB -0.309 32.240 32.500 0.081 0.000 0.716 288 K HN 0.478 nan 8.250 nan 0.000 0.439 289 K N 1.137 121.568 120.400 0.053 0.000 2.089 289 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 289 K C 2.088 178.703 176.600 0.026 0.000 1.048 289 K CA 1.877 58.184 56.287 0.034 0.000 0.926 289 K CB -0.144 32.375 32.500 0.031 0.000 0.714 289 K HN 0.331 nan 8.250 nan 0.000 0.448 290 Q N -0.770 119.053 119.800 0.040 0.000 2.170 290 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 290 Q C 1.930 177.908 176.000 -0.037 0.000 0.976 290 Q CA 1.461 57.272 55.803 0.014 0.000 0.858 290 Q CB 0.082 28.855 28.738 0.059 0.000 0.907 290 Q HN 0.136 nan 8.270 nan 0.000 0.433 291 V N 0.336 120.243 119.914 -0.010 0.000 2.379 291 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 291 V C 2.006 178.065 176.094 -0.058 0.000 1.044 291 V CA 1.051 63.320 62.300 -0.052 0.000 1.036 291 V CB -0.364 31.462 31.823 0.003 0.000 0.664 291 V HN 0.269 nan 8.190 nan 0.000 0.453 292 L N -0.039 121.173 121.223 -0.018 0.000 2.046 292 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 292 L C 2.565 179.433 176.870 -0.003 0.000 1.077 292 L CA 1.786 56.620 54.840 -0.010 0.000 0.747 292 L CB -1.119 40.944 42.059 0.008 0.000 0.896 292 L HN 0.253 nan 8.230 nan 0.000 0.432 293 R N -1.582 118.916 120.500 -0.003 0.000 2.081 293 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 293 R C 2.154 178.459 176.300 0.009 0.000 1.131 293 R CA 1.584 57.697 56.100 0.021 0.000 0.960 293 R CB -0.433 29.873 30.300 0.009 0.000 0.856 293 R HN 0.199 nan 8.270 nan 0.000 0.436 294 M N 1.165 120.728 119.600 -0.061 0.000 2.279 294 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 294 M C 1.867 178.081 176.300 -0.143 0.000 1.062 294 M CA 1.613 56.841 55.300 -0.121 0.000 1.099 294 M CB -0.068 32.410 32.600 -0.204 0.000 1.394 294 M HN 0.100 nan 8.290 nan 0.000 0.426 295 E N -1.214 118.920 120.200 -0.110 0.000 2.017 295 E HA -0.317 4.033 4.350 -0.000 0.000 0.193 295 E C 2.019 178.550 176.600 -0.115 0.000 0.997 295 E CA 1.806 58.128 56.400 -0.130 0.000 0.804 295 E CB -0.347 29.303 29.700 -0.083 0.000 0.757 295 E HN 0.735 nan 8.360 nan 0.000 0.448 296 H N 0.051 119.053 119.070 -0.113 0.000 2.319 296 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 296 H C 2.009 177.282 175.328 -0.091 0.000 1.097 296 H CA 2.027 58.022 56.048 -0.088 0.000 1.285 296 H CB -0.349 29.393 29.762 -0.034 0.000 1.368 296 H HN 0.238 nan 8.280 nan 0.000 0.495 297 L N -0.224 120.937 121.223 -0.104 0.000 2.017 297 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 297 L C 2.476 179.303 176.870 -0.073 0.000 1.073 297 L CA 1.376 56.162 54.840 -0.091 0.000 0.745 297 L CB -0.773 41.309 42.059 0.038 0.000 0.894 297 L HN 0.277 nan 8.230 nan 0.000 0.432 298 V N -0.485 119.341 119.914 -0.147 0.000 2.343 298 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 298 V C 2.557 178.508 176.094 -0.239 0.000 1.051 298 V CA 1.912 64.112 62.300 -0.166 0.000 1.036 298 V CB -0.545 31.049 31.823 -0.382 0.000 0.654 298 V HN 0.418 nan 8.190 nan 0.000 0.451 299 L N -0.181 120.802 121.223 -0.400 0.000 2.083 299 L HA -0.227 4.112 4.340 -0.000 0.000 0.209 299 L C 2.582 179.173 176.870 -0.466 0.000 1.083 299 L CA 1.946 56.398 54.840 -0.647 0.000 0.752 299 L CB -0.586 40.882 42.059 -0.983 0.000 0.899 299 L HN 0.334 nan 8.230 nan 0.000 0.433 300 K N 0.115 120.308 120.400 -0.344 0.000 2.002 300 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 300 K C 2.007 178.538 176.600 -0.115 0.000 1.048 300 K CA 1.512 57.680 56.287 -0.199 0.000 0.930 300 K CB -0.034 32.332 32.500 -0.223 0.000 0.714 300 K HN 0.061 nan 8.250 nan 0.000 0.438 301 V N 1.552 121.414 119.914 -0.088 0.000 2.490 301 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 301 V C 1.962 178.010 176.094 -0.078 0.000 1.061 301 V CA 1.420 63.671 62.300 -0.081 0.000 1.064 301 V CB -0.239 31.527 31.823 -0.096 0.000 0.670 301 V HN 0.326 nan 8.190 nan 0.000 0.461 302 L N 0.534 121.700 121.223 -0.096 0.000 2.592 302 L HA 0.103 4.443 4.340 -0.000 0.000 0.227 302 L C 1.223 178.045 176.870 -0.079 0.000 1.127 302 L CA 0.605 55.378 54.840 -0.111 0.000 0.884 302 L CB -0.726 41.209 42.059 -0.206 0.000 1.065 302 L HN 0.606 nan 8.230 nan 0.000 0.457 303 T N -2.988 111.539 114.554 -0.044 0.000 3.473 303 T HA -0.337 4.013 4.350 -0.000 0.000 0.403 303 T C 0.460 175.272 174.700 0.186 0.000 0.768 303 T CA 0.576 62.722 62.100 0.077 0.000 2.009 303 T CB -2.537 66.364 68.868 0.056 0.000 1.715 303 T HN 0.375 nan 8.240 nan 0.000 0.666 304 F N -1.347 118.542 119.950 -0.102 0.000 3.066 304 F HA -0.203 4.324 4.527 -0.000 0.000 0.295 304 F C 0.875 176.614 175.800 -0.100 0.000 0.774 304 F CA 1.492 59.432 58.000 -0.100 0.000 1.008 304 F CB -1.245 37.723 39.000 -0.054 0.000 1.339 304 F HN 0.506 nan 8.300 nan 0.000 0.388 305 D N 1.770 122.190 120.400 0.032 0.000 2.455 305 D HA 0.214 4.854 4.640 -0.000 0.000 0.234 305 D C 1.257 177.507 176.300 -0.084 0.000 1.224 305 D CA 0.173 54.178 54.000 0.008 0.000 0.999 305 D CB 0.211 41.012 40.800 0.002 0.000 1.072 305 D HN 0.331 nan 8.370 nan 0.000 0.514 306 L N 0.501 121.652 121.223 -0.119 0.000 2.515 306 L HA 0.170 4.510 4.340 -0.000 0.000 0.223 306 L C 1.372 178.021 176.870 -0.369 0.000 1.079 306 L CA 0.060 54.729 54.840 -0.286 0.000 0.857 306 L CB 0.171 41.997 42.059 -0.388 0.000 1.050 306 L HN 0.164 nan 8.230 nan 0.000 0.476 307 A N 1.572 124.241 122.820 -0.252 0.000 2.981 307 A HA 0.557 4.876 4.320 -0.000 0.000 0.280 307 A C 0.567 178.129 177.584 -0.036 0.000 1.743 307 A CA -0.110 51.827 52.037 -0.167 0.000 1.430 307 A CB -0.710 18.376 19.000 0.142 0.000 1.085 307 A HN 0.221 nan 8.150 nan 0.000 0.597 308 A N 3.056 125.843 122.820 -0.056 0.000 2.304 308 A HA 0.738 5.058 4.320 -0.000 0.000 0.301 308 A C -2.662 174.917 177.584 -0.008 0.000 1.132 308 A CA -1.686 50.346 52.037 -0.008 0.000 0.819 308 A CB 0.245 19.256 19.000 0.019 0.000 1.094 308 A HN 0.470 nan 8.150 nan 0.000 0.492 309 P HA 0.401 nan 4.420 nan 0.000 0.278 309 P C -0.196 177.137 177.300 0.055 0.000 1.238 309 P CA 0.025 63.118 63.100 -0.011 0.000 0.794 309 P CB 1.251 32.973 31.700 0.037 0.000 0.955 310 T N -2.532 112.036 114.554 0.024 0.000 2.887 310 T HA 0.265 4.615 4.350 -0.000 0.000 0.292 310 T C 0.985 175.743 174.700 0.096 0.000 1.087 310 T CA -0.748 61.383 62.100 0.051 0.000 1.009 310 T CB 0.495 69.335 68.868 -0.047 0.000 1.203 310 T HN -0.042 nan 8.240 nan 0.000 0.518 311 V N 1.391 121.343 119.914 0.064 0.000 2.546 311 V HA -0.164 3.956 4.120 -0.000 0.000 0.254 311 V C 2.605 178.620 176.094 -0.133 0.000 1.076 311 V CA 2.396 64.714 62.300 0.031 0.000 1.087 311 V CB -1.306 30.536 31.823 0.031 0.000 0.674 311 V HN 0.971 nan 8.190 nan 0.000 0.470 312 N N 0.075 118.575 118.700 -0.333 0.000 2.290 312 N HA -0.123 4.616 4.740 -0.000 0.000 0.179 312 N C 1.876 177.213 175.510 -0.288 0.000 1.016 312 N CA 1.111 53.940 53.050 -0.367 0.000 0.871 312 N CB -0.115 38.073 38.487 -0.499 0.000 0.987 312 N HN 0.541 nan 8.380 nan 0.000 0.431 313 Q N -1.394 118.243 119.800 -0.272 0.000 2.297 313 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 313 Q C 1.031 176.727 176.000 -0.507 0.000 0.962 313 Q CA 0.909 56.498 55.803 -0.357 0.000 0.879 313 Q CB -0.016 28.481 28.738 -0.401 0.000 0.947 313 Q HN 0.418 nan 8.270 nan 0.000 0.462 314 F N -0.025 119.684 119.950 -0.402 0.000 2.147 314 F HA -0.071 4.456 4.527 -0.000 0.000 0.291 314 F C 1.947 177.100 175.800 -1.077 0.000 1.093 314 F CA 0.580 58.181 58.000 -0.664 0.000 1.263 314 F CB -0.364 38.324 39.000 -0.520 0.000 1.036 314 F HN -0.057 nan 8.300 nan 0.000 0.481 315 L N -0.408 120.424 121.223 -0.651 0.000 1.997 315 L HA -0.338 4.002 4.340 -0.000 0.000 0.216 315 L C 2.604 178.774 176.870 -1.166 0.000 1.074 315 L CA 2.132 56.454 54.840 -0.863 0.000 0.763 315 L CB -1.236 40.424 42.059 -0.666 0.000 0.890 315 L HN 0.242 nan 8.230 nan 0.000 0.434 316 T N -1.436 112.651 114.554 -0.778 0.000 2.737 316 T HA -0.292 4.058 4.350 -0.000 0.000 0.269 316 T C 1.883 176.403 174.700 -0.299 0.000 1.040 316 T CA 1.915 63.747 62.100 -0.446 0.000 1.142 316 T CB -0.045 68.701 68.868 -0.204 0.000 0.861 316 T HN 0.383 nan 8.240 nan 0.000 0.456 317 Q N -1.355 118.230 119.800 -0.359 0.000 2.137 317 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 317 Q C 2.070 178.049 176.000 -0.035 0.000 0.960 317 Q CA 1.164 56.861 55.803 -0.176 0.000 0.847 317 Q CB -0.073 28.576 28.738 -0.148 0.000 0.915 317 Q HN 0.607 nan 8.270 nan 0.000 0.448 318 Y N -0.945 119.181 120.300 -0.290 0.000 2.274 318 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 318 Y C 1.805 177.466 175.900 -0.398 0.000 1.145 318 Y CA 0.339 58.173 58.100 -0.444 0.000 1.203 318 Y CB -0.527 37.526 38.460 -0.679 0.000 0.984 318 Y HN 0.134 nan 8.280 nan 0.000 0.533 319 F N -0.367 119.462 119.950 -0.200 0.000 2.250 319 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 319 F C 2.110 177.946 175.800 0.060 0.000 1.077 319 F CA 0.559 58.507 58.000 -0.088 0.000 1.348 319 F CB -1.340 37.653 39.000 -0.013 0.000 1.040 319 F HN 0.062 nan 8.300 nan 0.000 0.509 320 L N -1.004 120.387 121.223 0.280 0.000 2.450 320 L HA -0.194 4.146 4.340 -0.000 0.000 0.224 320 L C 1.587 178.539 176.870 0.135 0.000 1.149 320 L CA 0.977 55.931 54.840 0.190 0.000 0.816 320 L CB -0.585 41.550 42.059 0.128 0.000 0.932 320 L HN 0.276 nan 8.230 nan 0.000 0.449 321 H N -1.248 117.883 119.070 0.102 0.000 2.505 321 H HA 0.189 4.745 4.556 -0.000 0.000 0.289 321 H C 0.474 175.898 175.328 0.159 0.000 1.052 321 H CA -0.310 55.791 56.048 0.088 0.000 1.156 321 H CB 0.513 30.287 29.762 0.020 0.000 1.507 321 H HN 0.436 nan 8.280 nan 0.000 0.548 322 Q N 1.373 121.358 119.800 0.309 0.000 2.443 322 Q HA 0.075 4.415 4.340 -0.000 0.000 0.232 322 Q C -0.041 176.054 176.000 0.158 0.000 1.026 322 Q CA 0.083 56.060 55.803 0.290 0.000 0.924 322 Q CB 0.994 29.892 28.738 0.266 0.000 1.256 322 Q HN 0.185 nan 8.270 nan 0.000 0.519 323 Q N 2.006 121.877 119.800 0.118 0.000 3.021 323 Q HA 0.298 4.638 4.340 -0.000 0.000 0.234 323 Q C -2.525 173.504 176.000 0.049 0.000 0.930 323 Q CA -1.296 54.548 55.803 0.068 0.000 0.714 323 Q CB 0.781 29.553 28.738 0.056 0.000 1.325 323 Q HN 0.389 nan 8.270 nan 0.000 0.473 324 P HA 0.640 nan 4.420 nan 0.000 0.341 324 P C -0.835 176.497 177.300 0.053 0.000 1.297 324 P CA -0.729 62.396 63.100 0.043 0.000 0.761 324 P CB 0.298 32.013 31.700 0.025 0.000 1.574 325 A N 0.858 123.701 122.820 0.039 0.000 2.450 325 A HA 0.273 4.593 4.320 -0.000 0.000 0.255 325 A C 0.318 177.897 177.584 -0.009 0.000 1.096 325 A CA -0.150 51.901 52.037 0.022 0.000 0.778 325 A CB -0.855 18.149 19.000 0.007 0.000 1.031 325 A HN 0.562 nan 8.150 nan 0.000 0.494 326 N N 2.078 120.761 118.700 -0.028 0.000 2.483 326 N HA 0.113 4.852 4.740 -0.000 0.000 0.267 326 N C 0.783 176.219 175.510 -0.124 0.000 0.998 326 N CA -0.134 52.882 53.050 -0.057 0.000 0.918 326 N CB 1.315 39.783 38.487 -0.031 0.000 1.215 326 N HN 0.706 nan 8.380 nan 0.000 0.500 327 C N 3.203 122.404 119.300 -0.165 0.000 2.419 327 C HA 0.075 4.535 4.460 -0.000 0.000 0.283 327 C C 2.206 176.984 174.990 -0.353 0.000 1.373 327 C CA 0.323 59.187 59.018 -0.258 0.000 1.781 327 C CB -0.695 26.889 27.740 -0.262 0.000 1.886 327 C HN 0.734 nan 8.230 nan 0.000 0.520 328 K N 1.047 121.272 120.400 -0.290 0.000 2.025 328 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 328 K C 2.101 178.666 176.600 -0.059 0.000 1.049 328 K CA 1.809 57.981 56.287 -0.192 0.000 0.933 328 K CB -0.105 32.338 32.500 -0.096 0.000 0.714 328 K HN 0.499 nan 8.250 nan 0.000 0.438 329 V N 1.458 121.347 119.914 -0.043 0.000 2.287 329 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 329 V C 2.011 178.139 176.094 0.058 0.000 1.053 329 V CA 1.888 64.207 62.300 0.032 0.000 1.027 329 V CB -0.528 31.321 31.823 0.044 0.000 0.646 329 V HN 0.380 nan 8.190 nan 0.000 0.447 330 E N 0.710 120.831 120.200 -0.132 0.000 2.035 330 E HA -0.238 4.112 4.350 -0.000 0.000 0.204 330 E C 2.393 179.055 176.600 0.104 0.000 1.025 330 E CA 2.122 58.328 56.400 -0.322 0.000 0.835 330 E CB -0.288 29.035 29.700 -0.629 0.000 0.764 330 E HN 0.677 nan 8.360 nan 0.000 0.457 331 S N 1.159 116.933 115.700 0.123 0.000 2.359 331 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 331 S C 2.036 176.770 174.600 0.223 0.000 1.039 331 S CA 1.358 59.727 58.200 0.282 0.000 1.042 331 S CB -0.476 62.949 63.200 0.375 0.000 0.915 331 S HN 0.211 nan 8.310 nan 0.000 0.439 332 L N 1.847 123.164 121.223 0.156 0.000 2.131 332 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 332 L C 2.364 179.309 176.870 0.125 0.000 1.092 332 L CA 1.616 56.529 54.840 0.122 0.000 0.759 332 L CB -0.896 41.223 42.059 0.101 0.000 0.903 332 L HN 0.265 nan 8.230 nan 0.000 0.435 333 A N -0.533 122.410 122.820 0.206 0.000 1.873 333 A HA -0.192 4.127 4.320 -0.000 0.000 0.215 333 A C 2.261 179.941 177.584 0.159 0.000 1.186 333 A CA 1.949 54.136 52.037 0.250 0.000 0.616 333 A CB -0.527 18.791 19.000 0.529 0.000 0.823 333 A HN 0.496 nan 8.150 nan 0.000 0.442 334 M N -1.763 117.966 119.600 0.217 0.000 2.108 334 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 334 M C 2.196 178.425 176.300 -0.119 0.000 1.066 334 M CA 1.734 57.116 55.300 0.136 0.000 1.107 334 M CB -0.794 31.963 32.600 0.262 0.000 1.356 334 M HN 0.547 nan 8.290 nan 0.000 0.406 335 F N 1.787 121.408 119.950 -0.549 0.000 2.043 335 F HA -0.236 4.290 4.527 -0.000 0.000 0.297 335 F C 2.040 177.508 175.800 -0.553 0.000 1.121 335 F CA 1.700 59.102 58.000 -0.997 0.000 1.199 335 F CB -0.797 37.686 39.000 -0.862 0.000 0.968 335 F HN -0.020 nan 8.300 nan 0.000 0.478 336 L N 0.103 121.027 121.223 -0.498 0.000 1.990 336 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 336 L C 2.758 179.374 176.870 -0.422 0.000 1.072 336 L CA 1.677 56.191 54.840 -0.542 0.000 0.755 336 L CB -1.741 40.139 42.059 -0.298 0.000 0.889 336 L HN 0.361 nan 8.230 nan 0.000 0.432 337 G N -1.199 107.461 108.800 -0.233 0.000 2.535 337 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 337 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 337 G C 1.468 176.278 174.900 -0.149 0.000 1.122 337 G CA 0.615 45.626 45.100 -0.148 0.000 0.769 337 G HN 0.459 nan 8.290 nan 0.000 0.549 338 E N -0.488 119.561 120.200 -0.252 0.000 2.276 338 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 338 E C 2.324 178.712 176.600 -0.353 0.000 0.983 338 E CA -0.245 56.013 56.400 -0.238 0.000 0.861 338 E CB -0.032 29.565 29.700 -0.172 0.000 0.817 338 E HN 0.391 nan 8.360 nan 0.000 0.485 339 L N 0.915 121.825 121.223 -0.521 0.000 2.131 339 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 339 L C 2.533 179.156 176.870 -0.412 0.000 1.092 339 L CA 1.386 55.925 54.840 -0.502 0.000 0.759 339 L CB -0.372 41.318 42.059 -0.615 0.000 0.903 339 L HN 0.211 nan 8.230 nan 0.000 0.435 340 S N -0.531 114.865 115.700 -0.508 0.000 2.515 340 S HA -0.072 4.397 4.470 -0.000 0.000 0.231 340 S C 1.871 176.303 174.600 -0.280 0.000 0.987 340 S CA 0.417 58.231 58.200 -0.643 0.000 0.936 340 S CB -0.423 62.106 63.200 -1.118 0.000 0.766 340 S HN 0.378 nan 8.310 nan 0.000 0.528 341 L N 0.793 121.872 121.223 -0.239 0.000 2.131 341 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 341 L C 2.292 179.113 176.870 -0.082 0.000 1.092 341 L CA 0.994 55.735 54.840 -0.165 0.000 0.759 341 L CB -0.436 41.474 42.059 -0.249 0.000 0.903 341 L HN 0.366 nan 8.230 nan 0.000 0.435 342 I N -0.932 119.583 120.570 -0.092 0.000 2.546 342 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 342 I C 0.282 176.432 176.117 0.056 0.000 1.163 342 I CA 1.058 62.340 61.300 -0.030 0.000 1.457 342 I CB -0.604 37.330 38.000 -0.110 0.000 1.092 342 I HN 0.173 nan 8.210 nan 0.000 0.434 343 D N 1.784 122.241 120.400 0.095 0.000 2.505 343 D HA 0.385 5.024 4.640 -0.000 0.000 0.242 343 D C 1.377 177.780 176.300 0.172 0.000 1.136 343 D CA 0.033 54.138 54.000 0.174 0.000 0.954 343 D CB 1.543 42.496 40.800 0.255 0.000 1.002 343 D HN 0.012 nan 8.370 nan 0.000 0.512 344 A N 2.165 125.043 122.820 0.096 0.000 1.893 344 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 344 A C 1.177 178.772 177.584 0.018 0.000 1.309 344 A CA 1.449 53.516 52.037 0.050 0.000 0.681 344 A CB -0.151 18.831 19.000 -0.031 0.000 0.842 344 A HN 0.437 nan 8.150 nan 0.000 0.468 345 D N -1.019 119.372 120.400 -0.014 0.000 2.232 345 D HA 0.330 4.970 4.640 -0.000 0.000 0.242 345 D C -2.047 174.241 176.300 -0.020 0.000 1.093 345 D CA -1.652 52.313 54.000 -0.059 0.000 0.845 345 D CB 1.547 42.306 40.800 -0.069 0.000 1.124 345 D HN 0.154 nan 8.370 nan 0.000 0.467 346 P HA 0.038 nan 4.420 nan 0.000 0.267 346 P C 0.618 177.748 177.300 -0.283 0.000 1.289 346 P CA 0.025 62.983 63.100 -0.238 0.000 0.866 346 P CB 0.112 31.617 31.700 -0.326 0.000 1.309 347 Y N -0.262 120.054 120.300 0.027 0.000 2.571 347 Y HA -0.021 4.529 4.550 -0.000 0.000 0.294 347 Y C 2.077 177.972 175.900 -0.008 0.000 1.141 347 Y CA 0.415 58.564 58.100 0.081 0.000 1.308 347 Y CB -0.898 37.630 38.460 0.114 0.000 1.002 347 Y HN -0.160 nan 8.280 nan 0.000 0.551 348 L N 0.278 121.533 121.223 0.052 0.000 2.349 348 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 348 L C 2.042 178.835 176.870 -0.128 0.000 1.130 348 L CA 1.500 56.343 54.840 0.006 0.000 0.791 348 L CB -0.592 41.475 42.059 0.013 0.000 0.918 348 L HN 0.121 nan 8.230 nan 0.000 0.444 349 K N -1.679 118.508 120.400 -0.356 0.000 2.103 349 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 349 K C -0.010 176.280 176.600 -0.516 0.000 1.052 349 K CA 0.721 56.678 56.287 -0.548 0.000 0.945 349 K CB 0.027 31.994 32.500 -0.889 0.000 0.722 349 K HN 0.133 nan 8.250 nan 0.000 0.443 350 Y N 0.431 120.718 120.300 -0.022 0.000 2.432 350 Y HA 0.322 4.872 4.550 -0.000 0.000 0.322 350 Y C 0.495 176.380 175.900 -0.025 0.000 1.246 350 Y CA -1.015 57.064 58.100 -0.035 0.000 1.268 350 Y CB 0.556 39.007 38.460 -0.015 0.000 1.276 350 Y HN -0.202 nan 8.280 nan 0.000 0.499 351 L N 2.451 123.727 121.223 0.088 0.000 2.375 351 L HA 0.346 4.686 4.340 -0.000 0.000 0.268 351 L C -1.614 175.230 176.870 -0.043 0.000 1.058 351 L CA -1.941 52.905 54.840 0.010 0.000 0.803 351 L CB 1.199 43.240 42.059 -0.029 0.000 1.212 351 L HN 0.367 nan 8.230 nan 0.000 0.451 352 P HA -0.232 nan 4.420 nan 0.000 0.216 352 P C 1.589 178.687 177.300 -0.338 0.000 1.157 352 P CA 1.833 64.885 63.100 -0.080 0.000 0.880 352 P CB 0.130 31.876 31.700 0.076 0.000 0.791 353 S N -1.615 113.581 115.700 -0.839 0.000 2.399 353 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 353 S C 1.959 176.426 174.600 -0.222 0.000 1.022 353 S CA 1.476 59.101 58.200 -0.959 0.000 0.983 353 S CB -1.630 60.934 63.200 -1.060 0.000 0.803 353 S HN -0.030 nan 8.310 nan 0.000 0.480 354 V N 1.822 121.561 119.914 -0.291 0.000 2.346 354 V HA 0.010 4.130 4.120 -0.000 0.000 0.244 354 V C 2.392 178.333 176.094 -0.255 0.000 1.037 354 V CA 1.371 63.428 62.300 -0.404 0.000 1.029 354 V CB -0.689 30.900 31.823 -0.389 0.000 0.663 354 V HN 0.420 nan 8.190 nan 0.000 0.454 355 I N 0.907 121.398 120.570 -0.132 0.000 2.194 355 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 355 I C 2.598 178.685 176.117 -0.051 0.000 1.093 355 I CA 1.698 62.946 61.300 -0.087 0.000 1.355 355 I CB -0.509 37.479 38.000 -0.020 0.000 1.046 355 I HN 0.283 nan 8.210 nan 0.000 0.413 356 A N 0.508 123.337 122.820 0.016 0.000 1.969 356 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 356 A C 2.402 180.188 177.584 0.337 0.000 1.169 356 A CA 1.746 53.880 52.037 0.160 0.000 0.635 356 A CB -1.253 17.834 19.000 0.145 0.000 0.810 356 A HN 0.470 nan 8.150 nan 0.000 0.445 357 G N -0.494 108.402 108.800 0.160 0.000 2.404 357 G HA2 0.084 4.043 3.960 -0.000 0.000 0.214 357 G HA3 0.084 4.043 3.960 -0.000 0.000 0.214 357 G C 1.802 176.600 174.900 -0.169 0.000 1.189 357 G CA 1.307 46.274 45.100 -0.221 0.000 0.789 357 G HN 0.738 nan 8.290 nan 0.000 0.533 358 A N 1.495 124.190 122.820 -0.209 0.000 1.869 358 A HA 0.031 4.350 4.320 -0.000 0.000 0.218 358 A C 2.857 180.452 177.584 0.018 0.000 1.203 358 A CA 3.076 55.033 52.037 -0.132 0.000 0.638 358 A CB -1.166 17.731 19.000 -0.172 0.000 0.831 358 A HN 0.983 nan 8.150 nan 0.000 0.450 359 A N -1.542 121.305 122.820 0.046 0.000 1.883 359 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 359 A C 2.087 179.812 177.584 0.235 0.000 1.186 359 A CA 1.905 53.998 52.037 0.093 0.000 0.624 359 A CB -0.799 18.244 19.000 0.072 0.000 0.822 359 A HN 0.755 nan 8.150 nan 0.000 0.444 360 F N 0.373 120.448 119.950 0.208 0.000 2.126 360 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 360 F C 2.188 178.187 175.800 0.333 0.000 1.096 360 F CA 2.200 60.409 58.000 0.348 0.000 1.255 360 F CB -0.822 38.495 39.000 0.530 0.000 0.997 360 F HN 0.534 nan 8.300 nan 0.000 0.479 361 H N -0.414 118.707 119.070 0.085 0.000 2.353 361 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 361 H C 2.071 177.401 175.328 0.003 0.000 1.090 361 H CA 2.114 58.150 56.048 -0.020 0.000 1.327 361 H CB -0.554 29.188 29.762 -0.034 0.000 1.383 361 H HN 0.294 nan 8.280 nan 0.000 0.508 362 L N 0.545 121.696 121.223 -0.119 0.000 1.994 362 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 362 L C 2.570 179.433 176.870 -0.012 0.000 1.071 362 L CA 2.058 56.842 54.840 -0.093 0.000 0.745 362 L CB -1.588 40.509 42.059 0.064 0.000 0.892 362 L HN 0.411 nan 8.230 nan 0.000 0.431 363 A N -0.611 122.227 122.820 0.030 0.000 1.869 363 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 363 A C 2.299 179.889 177.584 0.010 0.000 1.203 363 A CA 2.375 54.451 52.037 0.064 0.000 0.638 363 A CB -1.273 17.804 19.000 0.128 0.000 0.831 363 A HN 0.461 nan 8.150 nan 0.000 0.450 364 L N -1.993 119.175 121.223 -0.092 0.000 2.013 364 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 364 L C 2.384 179.224 176.870 -0.049 0.000 1.073 364 L CA 2.518 57.286 54.840 -0.120 0.000 0.753 364 L CB -0.856 41.043 42.059 -0.267 0.000 0.890 364 L HN 0.560 nan 8.230 nan 0.000 0.432 365 Y N -0.256 119.902 120.300 -0.237 0.000 2.145 365 Y HA -0.260 4.289 4.550 -0.000 0.000 0.286 365 Y C 2.500 178.352 175.900 -0.081 0.000 1.145 365 Y CA 2.299 60.286 58.100 -0.187 0.000 1.148 365 Y CB -0.651 37.610 38.460 -0.331 0.000 0.981 365 Y HN 0.200 nan 8.280 nan 0.000 0.507 366 T N -0.564 114.042 114.554 0.087 0.000 2.720 366 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 366 T C 1.911 176.603 174.700 -0.013 0.000 1.037 366 T CA 1.950 64.090 62.100 0.065 0.000 1.144 366 T CB -0.665 68.323 68.868 0.199 0.000 0.864 366 T HN 0.215 nan 8.240 nan 0.000 0.444 367 V N 1.065 120.974 119.914 -0.007 0.000 2.492 367 V HA 0.003 4.123 4.120 -0.000 0.000 0.241 367 V C 2.766 178.831 176.094 -0.049 0.000 1.041 367 V CA 1.769 64.061 62.300 -0.014 0.000 1.057 367 V CB -0.452 31.375 31.823 0.007 0.000 0.711 367 V HN 0.673 nan 8.190 nan 0.000 0.468 368 T N -3.104 111.414 114.554 -0.061 0.000 2.990 368 T HA 0.321 4.671 4.350 -0.000 0.000 0.250 368 T C 1.562 176.199 174.700 -0.104 0.000 1.041 368 T CA 1.143 63.204 62.100 -0.064 0.000 1.010 368 T CB 0.880 69.728 68.868 -0.034 0.000 1.003 368 T HN 1.000 nan 8.240 nan 0.000 0.499 369 G N 1.331 110.027 108.800 -0.173 0.000 2.162 369 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 369 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 369 G C -0.099 174.775 174.900 -0.044 0.000 0.976 369 G CA 0.398 45.334 45.100 -0.273 0.000 0.655 369 G HN 0.723 nan 8.290 nan 0.000 0.533 370 Q N -0.086 119.724 119.800 0.017 0.000 2.237 370 Q HA 0.734 5.074 4.340 -0.000 0.000 0.219 370 Q C 0.265 176.370 176.000 0.176 0.000 0.999 370 Q CA -0.015 55.837 55.803 0.083 0.000 0.959 370 Q CB 1.153 29.918 28.738 0.045 0.000 1.173 370 Q HN 0.241 nan 8.270 nan 0.000 0.527 371 S N -0.931 114.900 115.700 0.218 0.000 2.709 371 S HA 0.282 4.752 4.470 -0.000 0.000 0.302 371 S C -1.452 173.353 174.600 0.341 0.000 1.127 371 S CA -0.834 57.602 58.200 0.394 0.000 0.905 371 S CB 0.673 64.087 63.200 0.356 0.000 1.151 371 S HN 0.628 nan 8.310 nan 0.000 0.510 372 W N 5.571 126.958 121.300 0.145 0.000 2.761 372 W HA -0.005 4.655 4.660 -0.000 0.000 0.375 372 W C -2.414 174.130 176.519 0.041 0.000 1.271 372 W CA -0.881 56.487 57.345 0.037 0.000 1.281 372 W CB -0.038 29.375 29.460 -0.079 0.000 1.373 372 W HN 0.324 nan 8.180 nan 0.000 0.587 373 P HA -0.140 nan 4.420 nan 0.000 0.269 373 P C 0.516 177.669 177.300 -0.246 0.000 1.209 373 P CA 0.509 63.529 63.100 -0.134 0.000 0.776 373 P CB 0.901 32.563 31.700 -0.063 0.000 0.876 374 E N 2.729 122.869 120.200 -0.099 0.000 2.169 374 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 374 E C 1.855 178.387 176.600 -0.113 0.000 1.016 374 E CA 2.618 58.971 56.400 -0.077 0.000 0.817 374 E CB -0.640 29.047 29.700 -0.023 0.000 0.736 374 E HN 0.468 nan 8.360 nan 0.000 0.462 375 S N -0.094 115.553 115.700 -0.089 0.000 2.368 375 S HA -0.137 4.332 4.470 -0.000 0.000 0.225 375 S C 2.086 176.575 174.600 -0.184 0.000 1.030 375 S CA 1.264 59.450 58.200 -0.022 0.000 0.999 375 S CB -0.542 62.765 63.200 0.178 0.000 0.844 375 S HN 0.410 nan 8.310 nan 0.000 0.459 376 L N 0.581 121.500 121.223 -0.507 0.000 2.201 376 L HA 0.067 4.407 4.340 -0.000 0.000 0.212 376 L C 2.486 179.039 176.870 -0.528 0.000 1.105 376 L CA 0.860 55.186 54.840 -0.857 0.000 0.775 376 L CB -0.533 40.489 42.059 -1.728 0.000 0.913 376 L HN 0.369 nan 8.230 nan 0.000 0.440 377 I N -0.394 119.942 120.570 -0.390 0.000 2.226 377 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 377 I C 2.671 178.773 176.117 -0.025 0.000 1.100 377 I CA 1.301 62.578 61.300 -0.038 0.000 1.374 377 I CB -0.284 37.725 38.000 0.014 0.000 1.057 377 I HN 0.228 nan 8.210 nan 0.000 0.413 378 R N 0.628 121.087 120.500 -0.068 0.000 2.090 378 R HA -0.143 4.197 4.340 -0.000 0.000 0.228 378 R C 2.334 178.599 176.300 -0.059 0.000 1.110 378 R CA 0.976 57.053 56.100 -0.040 0.000 0.973 378 R CB -0.222 30.063 30.300 -0.025 0.000 0.869 378 R HN 0.306 nan 8.270 nan 0.000 0.440 379 K N 0.617 120.950 120.400 -0.112 0.000 2.025 379 K HA -0.114 4.205 4.320 -0.000 0.000 0.207 379 K C 1.679 178.187 176.600 -0.153 0.000 1.049 379 K CA 1.942 58.137 56.287 -0.153 0.000 0.933 379 K CB 0.099 32.463 32.500 -0.226 0.000 0.714 379 K HN 0.244 nan 8.250 nan 0.000 0.438 380 T N -4.554 109.947 114.554 -0.088 0.000 2.990 380 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 380 T C 1.318 175.862 174.700 -0.261 0.000 1.041 380 T CA 0.504 62.558 62.100 -0.076 0.000 1.010 380 T CB 0.766 69.613 68.868 -0.036 0.000 1.003 380 T HN 0.401 nan 8.240 nan 0.000 0.499 381 G N 0.645 109.381 108.800 -0.107 0.000 2.217 381 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 381 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 381 G C -0.204 174.731 174.900 0.058 0.000 0.990 381 G CA -0.046 45.017 45.100 -0.061 0.000 0.627 381 G HN 0.554 nan 8.290 nan 0.000 0.522 382 Y N 2.125 122.538 120.300 0.187 0.000 2.309 382 Y HA 0.569 5.118 4.550 -0.000 0.000 0.327 382 Y C 1.239 177.257 175.900 0.196 0.000 1.172 382 Y CA -0.320 57.850 58.100 0.118 0.000 1.280 382 Y CB 1.179 39.642 38.460 0.006 0.000 1.234 382 Y HN 0.364 nan 8.280 nan 0.000 0.512 383 T N -0.759 113.911 114.554 0.193 0.000 2.926 383 T HA 0.327 4.677 4.350 -0.000 0.000 0.289 383 T C 0.705 175.350 174.700 -0.092 0.000 1.054 383 T CA -0.871 61.315 62.100 0.143 0.000 1.015 383 T CB 1.286 70.206 68.868 0.087 0.000 1.167 383 T HN 0.355 nan 8.240 nan 0.000 0.526 384 L N 0.772 121.945 121.223 -0.084 0.000 2.043 384 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 384 L C 2.645 179.383 176.870 -0.220 0.000 1.075 384 L CA 2.025 56.709 54.840 -0.260 0.000 0.752 384 L CB -1.294 40.629 42.059 -0.226 0.000 0.891 384 L HN 0.980 nan 8.230 nan 0.000 0.432 385 E N -0.837 119.289 120.200 -0.123 0.000 2.160 385 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 385 E C 2.195 178.725 176.600 -0.116 0.000 0.991 385 E CA 1.342 57.681 56.400 -0.102 0.000 0.810 385 E CB -0.097 29.571 29.700 -0.053 0.000 0.742 385 E HN 0.635 nan 8.360 nan 0.000 0.466 386 S N -0.558 115.071 115.700 -0.119 0.000 2.461 386 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 386 S C 1.747 176.209 174.600 -0.230 0.000 1.005 386 S CA 0.424 58.550 58.200 -0.124 0.000 0.942 386 S CB -0.065 63.105 63.200 -0.050 0.000 0.776 386 S HN 0.260 nan 8.310 nan 0.000 0.514 387 L N 0.509 121.547 121.223 -0.309 0.000 2.592 387 L HA 0.241 4.581 4.340 -0.000 0.000 0.227 387 L C 2.438 179.124 176.870 -0.306 0.000 1.127 387 L CA 0.155 54.759 54.840 -0.393 0.000 0.884 387 L CB -0.233 41.506 42.059 -0.534 0.000 1.065 387 L HN 0.296 nan 8.230 nan 0.000 0.457 388 K N 1.345 121.608 120.400 -0.228 0.000 1.978 388 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 388 K C -0.437 176.069 176.600 -0.157 0.000 1.049 388 K CA 1.669 57.850 56.287 -0.176 0.000 0.939 388 K CB -0.775 31.647 32.500 -0.129 0.000 0.721 388 K HN 0.108 nan 8.250 nan 0.000 0.441 389 P HA -0.229 nan 4.420 nan 0.000 0.218 389 P C 1.623 178.825 177.300 -0.163 0.000 1.154 389 P CA 1.297 64.357 63.100 -0.066 0.000 0.872 389 P CB -0.091 31.620 31.700 0.019 0.000 0.790 390 C N -1.786 117.260 119.300 -0.423 0.000 2.492 390 C HA 0.080 4.540 4.460 -0.000 0.000 0.279 390 C C 2.412 177.181 174.990 -0.367 0.000 1.335 390 C CA 0.067 58.568 59.018 -0.863 0.000 1.734 390 C CB -1.975 24.983 27.740 -1.303 0.000 2.027 390 C HN 0.065 nan 8.230 nan 0.000 0.496 391 L N 0.986 122.051 121.223 -0.264 0.000 2.265 391 L HA -0.020 4.320 4.340 -0.000 0.000 0.215 391 L C 2.256 179.091 176.870 -0.058 0.000 1.117 391 L CA 1.825 56.582 54.840 -0.139 0.000 0.782 391 L CB -0.697 41.268 42.059 -0.157 0.000 0.914 391 L HN 0.313 nan 8.230 nan 0.000 0.441 392 M N -1.686 117.873 119.600 -0.068 0.000 2.287 392 M HA -0.061 4.419 4.480 -0.000 0.000 0.266 392 M C 1.659 177.985 176.300 0.044 0.000 1.079 392 M CA 0.960 56.258 55.300 -0.002 0.000 1.146 392 M CB -0.914 31.674 32.600 -0.020 0.000 1.374 392 M HN 0.136 nan 8.290 nan 0.000 0.435 393 D N 0.433 120.833 120.400 -0.000 0.000 2.123 393 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 393 D C 2.008 178.402 176.300 0.156 0.000 0.976 393 D CA 0.736 54.746 54.000 0.017 0.000 0.831 393 D CB -0.174 40.544 40.800 -0.135 0.000 0.974 393 D HN 0.119 nan 8.370 nan 0.000 0.469 394 L N 0.356 121.690 121.223 0.184 0.000 2.017 394 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 394 L C 2.221 179.220 176.870 0.214 0.000 1.073 394 L CA 1.789 56.770 54.840 0.236 0.000 0.745 394 L CB -0.688 41.438 42.059 0.111 0.000 0.894 394 L HN 0.091 nan 8.230 nan 0.000 0.432 395 H N -1.183 117.947 119.070 0.100 0.000 2.293 395 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 395 H C 2.216 177.620 175.328 0.127 0.000 1.082 395 H CA 2.045 58.169 56.048 0.126 0.000 1.308 395 H CB -0.004 29.793 29.762 0.060 0.000 1.375 395 H HN 0.321 nan 8.280 nan 0.000 0.495 396 Q N -0.364 119.489 119.800 0.089 0.000 2.096 396 Q HA -0.139 4.200 4.340 -0.000 0.000 0.204 396 Q C 2.369 178.393 176.000 0.041 0.000 0.982 396 Q CA 2.006 57.807 55.803 -0.003 0.000 0.850 396 Q CB -0.603 28.160 28.738 0.041 0.000 0.901 396 Q HN 0.521 nan 8.270 nan 0.000 0.422 397 T N 0.655 115.281 114.554 0.121 0.000 2.803 397 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 397 T C 1.437 176.214 174.700 0.127 0.000 1.052 397 T CA 1.092 63.274 62.100 0.135 0.000 1.136 397 T CB -0.288 68.682 68.868 0.170 0.000 0.864 397 T HN 0.290 nan 8.240 nan 0.000 0.467 398 Y N 1.651 121.922 120.300 -0.048 0.000 2.133 398 Y HA 0.019 4.569 4.550 -0.000 0.000 0.287 398 Y C 2.053 177.927 175.900 -0.043 0.000 1.134 398 Y CA 0.625 58.697 58.100 -0.047 0.000 1.133 398 Y CB -1.055 37.395 38.460 -0.016 0.000 0.987 398 Y HN 0.148 nan 8.280 nan 0.000 0.502 399 L N 0.408 121.589 121.223 -0.070 0.000 1.997 399 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 399 L C 2.182 179.035 176.870 -0.029 0.000 1.074 399 L CA 2.152 56.887 54.840 -0.176 0.000 0.763 399 L CB -0.532 41.382 42.059 -0.242 0.000 0.890 399 L HN 0.092 nan 8.230 nan 0.000 0.434 400 K N -0.171 120.243 120.400 0.024 0.000 2.569 400 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 400 K C 1.845 178.520 176.600 0.125 0.000 1.026 400 K CA 0.459 56.783 56.287 0.062 0.000 1.093 400 K CB 0.054 32.589 32.500 0.058 0.000 0.849 400 K HN 0.286 nan 8.250 nan 0.000 0.509 401 A N 2.728 125.642 122.820 0.156 0.000 1.873 401 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 401 A C -0.512 177.181 177.584 0.182 0.000 1.193 401 A CA 1.285 53.434 52.037 0.187 0.000 0.629 401 A CB -1.323 17.846 19.000 0.281 0.000 0.826 401 A HN 0.166 nan 8.150 nan 0.000 0.447 402 P HA -0.175 nan 4.420 nan 0.000 0.220 402 P C 1.297 178.665 177.300 0.113 0.000 1.148 402 P CA 1.517 64.693 63.100 0.127 0.000 0.803 402 P CB -0.106 31.651 31.700 0.095 0.000 0.782 403 Q N -2.215 117.650 119.800 0.108 0.000 2.319 403 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 403 Q C 0.575 176.638 176.000 0.105 0.000 0.896 403 Q CA -0.040 55.813 55.803 0.085 0.000 0.942 403 Q CB -0.455 28.311 28.738 0.048 0.000 1.083 403 Q HN 0.305 nan 8.270 nan 0.000 0.510 404 H N 0.910 120.009 119.070 0.048 0.000 2.790 404 H HA 0.211 4.767 4.556 -0.000 0.000 0.358 404 H C 0.821 176.175 175.328 0.044 0.000 1.103 404 H CA 0.869 56.943 56.048 0.043 0.000 1.426 404 H CB 1.416 31.205 29.762 0.046 0.000 1.424 404 H HN 0.189 nan 8.280 nan 0.000 0.599 405 A N 4.795 127.667 122.820 0.087 0.000 1.849 405 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 405 A C 0.978 178.732 177.584 0.284 0.000 1.202 405 A CA 1.321 53.453 52.037 0.158 0.000 0.629 405 A CB -0.481 18.549 19.000 0.051 0.000 0.834 405 A HN 0.748 nan 8.150 nan 0.000 0.447 406 Q N -0.368 119.701 119.800 0.449 0.000 2.332 406 Q HA 0.354 4.694 4.340 -0.000 0.000 0.263 406 Q C 0.354 176.417 176.000 0.105 0.000 0.979 406 Q CA 0.374 56.291 55.803 0.190 0.000 0.885 406 Q CB 0.920 29.719 28.738 0.102 0.000 1.218 406 Q HN 0.531 nan 8.270 nan 0.000 0.405 407 Q N 0.493 120.350 119.800 0.096 0.000 2.113 407 Q HA 0.156 4.496 4.340 -0.000 0.000 0.225 407 Q C 0.804 176.865 176.000 0.102 0.000 0.786 407 Q CA 0.054 55.914 55.803 0.094 0.000 0.989 407 Q CB 0.809 29.611 28.738 0.107 0.000 1.174 407 Q HN 0.587 nan 8.270 nan 0.000 0.470 408 S N 1.362 117.118 115.700 0.095 0.000 2.392 408 S HA -0.128 4.341 4.470 -0.000 0.000 0.232 408 S C 1.913 176.591 174.600 0.131 0.000 1.041 408 S CA 1.141 59.402 58.200 0.102 0.000 1.026 408 S CB -0.112 63.144 63.200 0.094 0.000 0.845 408 S HN 0.356 nan 8.310 nan 0.000 0.465 409 I N 0.848 121.504 120.570 0.143 0.000 2.286 409 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 409 I C 2.674 179.022 176.117 0.386 0.000 1.104 409 I CA 1.025 62.472 61.300 0.246 0.000 1.397 409 I CB -0.291 37.789 38.000 0.134 0.000 1.072 409 I HN 0.202 nan 8.210 nan 0.000 0.417 410 R N 0.648 121.332 120.500 0.306 0.000 2.066 410 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 410 R C 2.222 178.622 176.300 0.167 0.000 1.131 410 R CA 1.121 57.383 56.100 0.270 0.000 0.955 410 R CB -0.269 30.159 30.300 0.213 0.000 0.851 410 R HN 0.289 nan 8.270 nan 0.000 0.432 411 E N 1.056 121.340 120.200 0.139 0.000 2.130 411 E HA -0.244 4.105 4.350 -0.000 0.000 0.196 411 E C 1.782 178.437 176.600 0.091 0.000 0.998 411 E CA 1.254 57.711 56.400 0.096 0.000 0.806 411 E CB -0.156 29.593 29.700 0.083 0.000 0.738 411 E HN 0.311 nan 8.360 nan 0.000 0.459 412 K N 0.079 120.554 120.400 0.126 0.000 2.026 412 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 412 K C 1.234 177.835 176.600 0.001 0.000 1.048 412 K CA 1.136 57.466 56.287 0.072 0.000 0.929 412 K CB -0.220 32.337 32.500 0.096 0.000 0.713 412 K HN 0.068 nan 8.250 nan 0.000 0.439 413 Y N 1.010 121.315 120.300 0.009 0.000 2.506 413 Y HA 0.113 4.663 4.550 -0.000 0.000 0.333 413 Y C 1.218 177.073 175.900 -0.075 0.000 1.177 413 Y CA 0.250 58.296 58.100 -0.089 0.000 1.292 413 Y CB 0.289 38.502 38.460 -0.411 0.000 1.124 413 Y HN 0.063 nan 8.280 nan 0.000 0.507 414 K N -0.356 120.080 120.400 0.059 0.000 2.335 414 K HA -0.003 4.316 4.320 -0.000 0.000 0.195 414 K C 0.858 177.474 176.600 0.026 0.000 1.058 414 K CA -0.086 56.220 56.287 0.032 0.000 0.988 414 K CB 0.232 32.749 32.500 0.028 0.000 0.880 414 K HN 0.230 nan 8.250 nan 0.000 0.513 415 N N 1.083 119.798 118.700 0.024 0.000 2.374 415 N HA -0.088 4.652 4.740 -0.000 0.000 0.241 415 N C 0.951 176.423 175.510 -0.062 0.000 1.262 415 N CA 0.454 53.486 53.050 -0.029 0.000 0.880 415 N CB 1.147 39.597 38.487 -0.062 0.000 1.105 415 N HN 0.053 nan 8.380 nan 0.000 0.438 416 S N 2.566 118.197 115.700 -0.116 0.000 2.423 416 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 416 S C 1.677 176.085 174.600 -0.320 0.000 1.014 416 S CA 0.961 59.055 58.200 -0.177 0.000 0.965 416 S CB -0.167 62.940 63.200 -0.156 0.000 0.785 416 S HN 0.749 nan 8.310 nan 0.000 0.495 417 K N -0.236 119.950 120.400 -0.356 0.000 2.360 417 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 417 K C 0.105 176.359 176.600 -0.576 0.000 1.046 417 K CA 1.076 57.050 56.287 -0.522 0.000 0.940 417 K CB -0.152 31.958 32.500 -0.650 0.000 0.748 417 K HN 0.576 nan 8.250 nan 0.000 0.465 418 Y N -0.177 120.044 120.300 -0.132 0.000 2.696 418 Y HA 0.171 4.721 4.550 -0.000 0.000 0.260 418 Y C -0.644 175.365 175.900 0.181 0.000 1.165 418 Y CA -0.774 57.369 58.100 0.071 0.000 1.189 418 Y CB -0.166 38.281 38.460 -0.021 0.000 1.180 418 Y HN 0.165 nan 8.280 nan 0.000 0.538 419 H N -1.252 117.872 119.070 0.090 0.000 2.690 419 H HA -0.178 4.377 4.556 -0.000 0.000 0.309 419 H C 1.765 177.130 175.328 0.062 0.000 1.138 419 H CA 0.632 56.717 56.048 0.062 0.000 1.142 419 H CB -1.561 28.240 29.762 0.065 0.000 1.410 419 H HN 0.556 nan 8.280 nan 0.000 0.409 420 G N -0.406 108.465 108.800 0.117 0.000 2.380 420 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.298 420 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.298 420 G C 1.472 176.402 174.900 0.049 0.000 0.989 420 G CA 1.362 46.504 45.100 0.070 0.000 0.836 420 G HN 1.227 nan 8.290 nan 0.000 0.511 421 V N -1.356 118.606 119.914 0.080 0.000 2.453 421 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 421 V C 2.788 178.799 176.094 -0.138 0.000 1.068 421 V CA 2.892 65.202 62.300 0.017 0.000 1.070 421 V CB -0.988 30.871 31.823 0.060 0.000 0.664 421 V HN 1.279 nan 8.190 nan 0.000 0.461 422 S N 0.482 115.989 115.700 -0.322 0.000 2.469 422 S HA -0.010 4.460 4.470 -0.000 0.000 0.238 422 S C 1.762 176.310 174.600 -0.086 0.000 0.998 422 S CA 1.728 59.635 58.200 -0.489 0.000 0.957 422 S CB -0.797 62.021 63.200 -0.635 0.000 0.764 422 S HN 0.667 nan 8.310 nan 0.000 0.514 423 L N 0.256 121.466 121.223 -0.021 0.000 2.341 423 L HA 0.294 4.634 4.340 -0.000 0.000 0.214 423 L C 0.670 177.576 176.870 0.059 0.000 1.115 423 L CA -0.022 54.836 54.840 0.031 0.000 0.820 423 L CB -0.453 41.622 42.059 0.027 0.000 0.944 423 L HN 0.243 nan 8.230 nan 0.000 0.452 424 L N 0.841 122.111 121.223 0.078 0.000 2.514 424 L HA -0.072 4.268 4.340 -0.000 0.000 0.280 424 L C 0.179 177.111 176.870 0.103 0.000 1.223 424 L CA 0.091 54.988 54.840 0.096 0.000 0.864 424 L CB -0.111 42.026 42.059 0.130 0.000 1.118 424 L HN 0.116 nan 8.230 nan 0.000 0.494 425 N N 3.976 122.702 118.700 0.042 0.000 2.442 425 N HA 0.180 4.920 4.740 -0.000 0.000 0.265 425 N C -2.214 173.251 175.510 -0.075 0.000 1.138 425 N CA -0.855 52.180 53.050 -0.024 0.000 0.956 425 N CB 0.412 38.887 38.487 -0.021 0.000 1.067 425 N HN 0.381 nan 8.380 nan 0.000 0.474 426 P HA 0.133 nan 4.420 nan 0.000 0.270 426 P C -2.509 174.735 177.300 -0.094 0.000 1.223 426 P CA -0.906 61.962 63.100 -0.387 0.000 0.785 426 P CB 0.035 31.063 31.700 -1.120 0.000 0.923 427 P HA 0.040 nan 4.420 nan 0.000 0.271 427 P C 0.643 178.055 177.300 0.188 0.000 1.233 427 P CA 0.024 63.214 63.100 0.150 0.000 0.789 427 P CB 0.894 32.768 31.700 0.290 0.000 0.951 428 E N -0.225 120.065 120.200 0.150 0.000 2.140 428 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 428 E C 0.253 176.986 176.600 0.223 0.000 0.973 428 E CA 0.448 56.938 56.400 0.150 0.000 0.829 428 E CB -0.315 29.433 29.700 0.079 0.000 0.781 428 E HN 0.549 nan 8.360 nan 0.000 0.466 429 T N -1.664 112.969 114.554 0.130 0.000 2.903 429 T HA 0.487 4.836 4.350 -0.000 0.000 0.299 429 T C 0.461 175.098 174.700 -0.105 0.000 1.093 429 T CA -0.858 61.251 62.100 0.014 0.000 1.002 429 T CB 1.665 70.552 68.868 0.032 0.000 1.127 429 T HN 0.048 nan 8.240 nan 0.000 0.488 430 L N 0.409 121.463 121.223 -0.281 0.000 2.554 430 L HA 0.261 4.601 4.340 -0.000 0.000 0.225 430 L C 0.122 176.826 176.870 -0.276 0.000 1.104 430 L CA -0.312 54.279 54.840 -0.414 0.000 0.866 430 L CB -0.664 41.124 42.059 -0.451 0.000 1.047 430 L HN 0.837 nan 8.230 nan 0.000 0.468 431 N N 0.401 119.021 118.700 -0.133 0.000 2.738 431 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 431 N C -0.723 174.734 175.510 -0.090 0.000 1.047 431 N CA 0.550 53.559 53.050 -0.069 0.000 0.707 431 N CB -1.762 36.718 38.487 -0.012 0.000 0.937 431 N HN 0.254 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.159 121.223 -0.106 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 432 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502