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 1oiy_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 0.000 175.950 176.094 -0.241 0.000 1.182 175 V CA 0.000 62.313 62.300 0.023 0.000 1.235 175 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 176 P HA -0.245 nan 4.420 nan 0.000 0.223 176 P C 0.879 178.008 177.300 -0.286 0.000 1.153 176 P CA 2.476 65.045 63.100 -0.885 0.000 0.832 176 P CB 0.019 31.439 31.700 -0.466 0.000 0.762 177 D N -1.983 118.292 120.400 -0.209 0.000 2.116 177 D HA -0.222 4.418 4.640 0.000 0.000 0.193 177 D C 1.067 177.244 176.300 -0.205 0.000 0.998 177 D CA 1.454 55.288 54.000 -0.277 0.000 0.836 177 D CB -1.225 39.275 40.800 -0.500 0.000 0.951 177 D HN 0.333 nan 8.370 nan 0.000 0.449 178 Y N -0.497 119.919 120.300 0.192 0.000 2.468 178 Y HA 0.213 4.763 4.550 0.000 0.000 0.268 178 Y C 1.400 177.421 175.900 0.202 0.000 1.177 178 Y CA -0.157 58.036 58.100 0.155 0.000 1.265 178 Y CB -0.246 38.267 38.460 0.089 0.000 1.103 178 Y HN 0.041 nan 8.280 nan 0.000 0.522 179 H N -0.159 118.990 119.070 0.132 0.000 2.276 179 H HA -0.122 4.434 4.556 0.000 0.000 0.301 179 H C 2.075 177.488 175.328 0.141 0.000 1.073 179 H CA 1.784 57.903 56.048 0.119 0.000 1.311 179 H CB -0.148 29.657 29.762 0.072 0.000 1.379 179 H HN 0.233 nan 8.280 nan 0.000 0.494 180 E N 0.437 120.782 120.200 0.243 0.000 2.085 180 E HA -0.168 4.182 4.350 0.000 0.000 0.194 180 E C 1.728 178.456 176.600 0.213 0.000 0.994 180 E CA 1.416 57.932 56.400 0.194 0.000 0.801 180 E CB -0.122 29.648 29.700 0.118 0.000 0.743 180 E HN 0.329 nan 8.360 nan 0.000 0.453 181 D N -0.397 120.121 120.400 0.197 0.000 2.106 181 D HA -0.180 4.460 4.640 0.000 0.000 0.191 181 D C 1.850 178.257 176.300 0.179 0.000 0.997 181 D CA 1.281 55.392 54.000 0.185 0.000 0.834 181 D CB -0.141 40.795 40.800 0.227 0.000 0.956 181 D HN 0.240 nan 8.370 nan 0.000 0.448 182 I N -0.637 120.038 120.570 0.174 0.000 2.252 182 I HA -0.229 3.941 4.170 0.000 0.000 0.245 182 I C 2.209 178.401 176.117 0.124 0.000 1.102 182 I CA 0.924 62.300 61.300 0.127 0.000 1.385 182 I CB -0.215 37.813 38.000 0.046 0.000 1.064 182 I HN 0.102 nan 8.210 nan 0.000 0.414 183 H N 0.598 119.710 119.070 0.070 0.000 2.319 183 H HA -0.200 4.356 4.556 0.000 0.000 0.297 183 H C 2.252 177.662 175.328 0.137 0.000 1.097 183 H CA 2.508 58.602 56.048 0.076 0.000 1.285 183 H CB -0.137 29.712 29.762 0.144 0.000 1.368 183 H HN 0.171 nan 8.280 nan 0.000 0.495 184 T N -0.167 114.520 114.554 0.222 0.000 2.643 184 T HA -0.229 4.121 4.350 0.000 0.000 0.264 184 T C 1.565 176.355 174.700 0.151 0.000 1.045 184 T CA 1.535 63.744 62.100 0.182 0.000 1.155 184 T CB -0.825 68.156 68.868 0.188 0.000 0.863 184 T HN 0.385 nan 8.240 nan 0.000 0.420 185 Y N 2.131 122.447 120.300 0.027 0.000 2.069 185 Y HA -0.211 4.339 4.550 0.000 0.000 0.278 185 Y C 2.133 178.028 175.900 -0.009 0.000 1.175 185 Y CA 1.072 59.177 58.100 0.008 0.000 1.134 185 Y CB -0.920 37.539 38.460 -0.002 0.000 0.965 185 Y HN 0.147 nan 8.280 nan 0.000 0.498 186 L N -0.381 120.781 121.223 -0.102 0.000 2.034 186 L HA -0.357 3.983 4.340 0.000 0.000 0.217 186 L C 2.712 179.554 176.870 -0.045 0.000 1.077 186 L CA 1.878 56.589 54.840 -0.216 0.000 0.769 186 L CB -0.626 41.176 42.059 -0.428 0.000 0.890 186 L HN 0.212 nan 8.230 nan 0.000 0.435 187 R N -0.237 120.286 120.500 0.038 0.000 2.090 187 R HA -0.145 4.195 4.340 0.000 0.000 0.228 187 R C 2.080 178.397 176.300 0.028 0.000 1.110 187 R CA 1.220 57.380 56.100 0.100 0.000 0.973 187 R CB -0.369 29.979 30.300 0.079 0.000 0.869 187 R HN 0.545 nan 8.270 nan 0.000 0.440 188 E N 0.751 120.950 120.200 -0.003 0.000 2.023 188 E HA -0.203 4.147 4.350 0.000 0.000 0.196 188 E C 1.743 178.295 176.600 -0.080 0.000 1.003 188 E CA 1.322 57.713 56.400 -0.015 0.000 0.809 188 E CB 0.053 29.771 29.700 0.030 0.000 0.755 188 E HN 0.057 nan 8.360 nan 0.000 0.449 189 M N 0.925 120.395 119.600 -0.218 0.000 2.296 189 M HA -0.110 4.370 4.480 0.000 0.000 0.265 189 M C 2.228 178.465 176.300 -0.104 0.000 1.064 189 M CA 1.560 56.717 55.300 -0.238 0.000 1.109 189 M CB -0.990 31.326 32.600 -0.472 0.000 1.396 189 M HN 0.350 nan 8.290 nan 0.000 0.430 190 E N 0.414 120.592 120.200 -0.035 0.000 2.265 190 E HA -0.118 4.232 4.350 0.000 0.000 0.196 190 E C 1.651 178.261 176.600 0.018 0.000 0.996 190 E CA 1.128 57.550 56.400 0.036 0.000 0.832 190 E CB -0.050 29.735 29.700 0.142 0.000 0.756 190 E HN 0.278 nan 8.360 nan 0.000 0.491 191 V N 0.950 120.867 119.914 0.005 0.000 2.878 191 V HA -0.084 4.036 4.120 0.000 0.000 0.250 191 V C 2.134 178.228 176.094 -0.000 0.000 1.075 191 V CA 1.422 63.727 62.300 0.007 0.000 1.096 191 V CB -0.176 31.654 31.823 0.013 0.000 0.724 191 V HN 0.222 nan 8.190 nan 0.000 0.467 192 K N -0.705 119.686 120.400 -0.014 0.000 2.167 192 K HA -0.079 4.241 4.320 0.000 0.000 0.203 192 K C 1.951 178.546 176.600 -0.009 0.000 1.052 192 K CA 1.478 57.757 56.287 -0.013 0.000 0.956 192 K CB -0.227 32.259 32.500 -0.024 0.000 0.735 192 K HN 0.429 nan 8.250 nan 0.000 0.451 193 C N 1.476 120.769 119.300 -0.011 0.000 2.562 193 C HA 0.105 4.565 4.460 0.000 0.000 0.266 193 C C 1.014 176.014 174.990 0.016 0.000 1.382 193 C CA -0.684 58.335 59.018 0.001 0.000 1.742 193 C CB -0.787 26.951 27.740 -0.004 0.000 1.812 193 C HN 0.341 nan 8.230 nan 0.000 0.559 194 K N 1.929 122.339 120.400 0.017 0.000 2.543 194 K HA -0.042 4.278 4.320 0.000 0.000 0.279 194 K C -2.229 174.392 176.600 0.034 0.000 1.001 194 K CA -0.285 56.018 56.287 0.028 0.000 1.088 194 K CB 0.326 32.837 32.500 0.019 0.000 0.863 194 K HN 0.161 nan 8.250 nan 0.000 0.488 195 P HA 0.081 nan 4.420 nan 0.000 0.274 195 P C -1.147 176.205 177.300 0.086 0.000 1.256 195 P CA -0.291 62.853 63.100 0.072 0.000 0.795 195 P CB 0.489 32.269 31.700 0.133 0.000 1.038 196 K N 0.705 121.166 120.400 0.102 0.000 2.338 196 K HA 0.094 4.414 4.320 0.000 0.000 0.290 196 K C 1.133 177.831 176.600 0.164 0.000 1.069 196 K CA -0.280 56.071 56.287 0.107 0.000 0.941 196 K CB 0.120 32.668 32.500 0.081 0.000 1.023 196 K HN 0.130 nan 8.250 nan 0.000 0.477 197 V N 2.570 122.527 119.914 0.072 0.000 2.317 197 V HA -0.245 3.875 4.120 0.000 0.000 0.251 197 V C 1.672 177.758 176.094 -0.014 0.000 1.065 197 V CA 2.342 64.654 62.300 0.020 0.000 1.049 197 V CB -0.367 31.438 31.823 -0.030 0.000 0.651 197 V HN 1.024 nan 8.190 nan 0.000 0.450 198 G N -1.605 107.198 108.800 0.006 0.000 3.523 198 G HA2 0.044 4.004 3.960 0.000 0.000 0.270 198 G HA3 0.044 4.004 3.960 0.000 0.000 0.270 198 G C 0.931 175.821 174.900 -0.015 0.000 1.134 198 G CA 0.288 45.368 45.100 -0.034 0.000 0.825 198 G HN 0.664 nan 8.290 nan 0.000 0.534 199 Y N -0.569 119.727 120.300 -0.008 0.000 2.333 199 Y HA -0.007 4.543 4.550 -0.000 0.000 0.290 199 Y C 2.178 178.079 175.900 0.002 0.000 1.144 199 Y CA 1.252 59.350 58.100 -0.004 0.000 1.228 199 Y CB -0.235 38.224 38.460 -0.000 0.000 0.985 199 Y HN 0.191 nan 8.280 nan 0.000 0.542 200 M N 1.182 120.568 119.600 -0.357 0.000 2.319 200 M HA -0.037 4.443 4.480 0.000 0.000 0.265 200 M C 1.558 177.830 176.300 -0.047 0.000 1.068 200 M CA 1.646 56.829 55.300 -0.195 0.000 1.118 200 M CB -0.216 32.191 32.600 -0.322 0.000 1.395 200 M HN 0.220 nan 8.290 nan 0.000 0.435 201 K N -0.773 119.597 120.400 -0.050 0.000 2.439 201 K HA -0.058 4.262 4.320 0.000 0.000 0.197 201 K C 1.217 177.821 176.600 0.007 0.000 1.041 201 K CA 0.810 57.084 56.287 -0.022 0.000 0.970 201 K CB -0.006 32.476 32.500 -0.030 0.000 0.773 201 K HN 0.231 nan 8.250 nan 0.000 0.479 202 K N 0.533 120.953 120.400 0.034 0.000 2.397 202 K HA 0.110 4.430 4.320 0.000 0.000 0.202 202 K C -0.278 176.359 176.600 0.061 0.000 1.022 202 K CA 0.014 56.329 56.287 0.046 0.000 1.141 202 K CB 0.662 33.194 32.500 0.053 0.000 0.857 202 K HN 0.003 nan 8.250 nan 0.000 0.514 203 Q N 0.431 120.276 119.800 0.074 0.000 2.372 203 Q HA 0.170 4.510 4.340 0.000 0.000 0.259 203 Q C -2.207 173.821 176.000 0.046 0.000 0.993 203 Q CA -1.838 54.011 55.803 0.077 0.000 0.854 203 Q CB 1.566 30.379 28.738 0.125 0.000 1.231 203 Q HN -0.018 nan 8.270 nan 0.000 0.462 204 P HA -0.059 nan 4.420 nan 0.000 0.234 204 P C 0.315 177.628 177.300 0.022 0.000 1.167 204 P CA 1.039 64.153 63.100 0.022 0.000 0.763 204 P CB 0.500 32.211 31.700 0.017 0.000 0.835 205 D N -1.618 118.800 120.400 0.031 0.000 2.453 205 D HA 0.113 4.753 4.640 0.000 0.000 0.256 205 D C 0.240 176.560 176.300 0.034 0.000 1.152 205 D CA -0.133 53.885 54.000 0.028 0.000 0.818 205 D CB 0.552 41.369 40.800 0.028 0.000 1.259 205 D HN 0.074 nan 8.370 nan 0.000 0.531 206 I N -0.569 120.030 120.570 0.047 0.000 2.646 206 I HA 0.700 4.870 4.170 0.000 0.000 0.299 206 I C -0.429 175.715 176.117 0.046 0.000 1.036 206 I CA -0.664 60.668 61.300 0.054 0.000 1.074 206 I CB 2.196 40.244 38.000 0.080 0.000 1.258 206 I HN -0.131 nan 8.210 nan 0.000 0.430 207 T N -0.090 114.485 114.554 0.034 0.000 2.907 207 T HA 0.388 4.738 4.350 0.000 0.000 0.290 207 T C 0.695 175.403 174.700 0.014 0.000 1.066 207 T CA -0.842 61.265 62.100 0.012 0.000 1.012 207 T CB 1.420 70.290 68.868 0.004 0.000 1.184 207 T HN 0.653 nan 8.240 nan 0.000 0.522 208 N N 1.301 119.994 118.700 -0.011 0.000 2.096 208 N HA -0.217 4.523 4.740 0.000 0.000 0.195 208 N C 2.155 177.683 175.510 0.029 0.000 1.017 208 N CA 2.094 55.144 53.050 0.000 0.000 0.870 208 N CB -0.720 37.762 38.487 -0.009 0.000 1.024 208 N HN 0.836 nan 8.380 nan 0.000 0.434 209 S N 0.951 116.663 115.700 0.021 0.000 2.355 209 S HA -0.057 4.413 4.470 0.000 0.000 0.222 209 S C 2.097 176.723 174.600 0.043 0.000 1.031 209 S CA 0.927 59.142 58.200 0.025 0.000 0.993 209 S CB -0.441 62.760 63.200 0.001 0.000 0.859 209 S HN 0.238 nan 8.310 nan 0.000 0.453 210 M N 1.496 121.120 119.600 0.039 0.000 2.082 210 M HA -0.147 4.333 4.480 0.000 0.000 0.258 210 M C 2.704 179.046 176.300 0.070 0.000 1.069 210 M CA 1.986 57.315 55.300 0.048 0.000 1.102 210 M CB -0.715 31.912 32.600 0.045 0.000 1.336 210 M HN 0.353 nan 8.290 nan 0.000 0.404 211 R N 0.677 121.225 120.500 0.079 0.000 2.091 211 R HA -0.162 4.178 4.340 0.000 0.000 0.238 211 R C 2.226 178.584 176.300 0.097 0.000 1.136 211 R CA 1.823 57.983 56.100 0.100 0.000 0.959 211 R CB -0.270 30.093 30.300 0.105 0.000 0.856 211 R HN 0.411 nan 8.270 nan 0.000 0.437 212 A N 1.197 124.071 122.820 0.089 0.000 1.855 212 A HA -0.136 4.184 4.320 0.000 0.000 0.215 212 A C 2.177 179.827 177.584 0.110 0.000 1.191 212 A CA 1.454 53.550 52.037 0.099 0.000 0.613 212 A CB -0.603 18.474 19.000 0.127 0.000 0.829 212 A HN 0.357 nan 8.150 nan 0.000 0.442 213 I N -0.579 120.055 120.570 0.106 0.000 2.181 213 I HA -0.328 3.842 4.170 0.000 0.000 0.247 213 I C 2.489 178.708 176.117 0.170 0.000 1.081 213 I CA 1.927 63.297 61.300 0.117 0.000 1.340 213 I CB -0.267 37.781 38.000 0.080 0.000 1.036 213 I HN 0.530 nan 8.210 nan 0.000 0.417 214 L N -0.197 121.124 121.223 0.164 0.000 2.127 214 L HA -0.042 4.298 4.340 0.000 0.000 0.203 214 L C 2.295 179.321 176.870 0.260 0.000 1.080 214 L CA 1.404 56.390 54.840 0.243 0.000 0.768 214 L CB -0.303 41.862 42.059 0.177 0.000 0.924 214 L HN -0.049 nan 8.230 nan 0.000 0.444 215 V N 0.323 120.326 119.914 0.148 0.000 2.407 215 V HA -0.271 3.849 4.120 0.000 0.000 0.248 215 V C 2.405 178.536 176.094 0.062 0.000 1.055 215 V CA 1.961 64.308 62.300 0.078 0.000 1.049 215 V CB -1.037 30.799 31.823 0.022 0.000 0.662 215 V HN 0.590 nan 8.190 nan 0.000 0.455 216 D N -0.765 119.690 120.400 0.093 0.000 2.120 216 D HA -0.292 4.348 4.640 0.000 0.000 0.191 216 D C 1.947 178.319 176.300 0.119 0.000 0.994 216 D CA 2.183 56.238 54.000 0.092 0.000 0.838 216 D CB -0.141 40.731 40.800 0.120 0.000 0.976 216 D HN 0.536 nan 8.370 nan 0.000 0.447 217 W N 1.727 123.047 121.300 0.034 0.000 2.290 217 W HA -0.244 4.416 4.660 0.000 0.000 0.318 217 W C 2.326 178.875 176.519 0.051 0.000 1.248 217 W CA 1.642 59.011 57.345 0.040 0.000 1.263 217 W CB -0.731 28.754 29.460 0.041 0.000 1.147 217 W HN 0.065 nan 8.180 nan 0.000 0.494 218 L N -0.124 121.069 121.223 -0.049 0.000 2.362 218 L HA -0.208 4.132 4.340 0.000 0.000 0.219 218 L C 2.078 178.821 176.870 -0.212 0.000 1.134 218 L CA 0.840 55.526 54.840 -0.257 0.000 0.807 218 L CB -0.895 41.142 42.059 -0.037 0.000 0.927 218 L HN -0.060 nan 8.230 nan 0.000 0.447 219 V N -0.308 119.533 119.914 -0.122 0.000 2.283 219 V HA -0.215 3.905 4.120 0.000 0.000 0.243 219 V C 2.344 178.377 176.094 -0.102 0.000 1.039 219 V CA 1.581 63.836 62.300 -0.076 0.000 1.016 219 V CB -0.541 31.271 31.823 -0.018 0.000 0.650 219 V HN 0.466 nan 8.190 nan 0.000 0.449 220 E N 0.515 120.634 120.200 -0.134 0.000 2.108 220 E HA -0.245 4.105 4.350 0.000 0.000 0.203 220 E C 2.248 178.740 176.600 -0.181 0.000 1.022 220 E CA 1.948 58.265 56.400 -0.138 0.000 0.823 220 E CB -0.543 29.077 29.700 -0.133 0.000 0.744 220 E HN 0.516 nan 8.360 nan 0.000 0.456 221 V N 1.141 120.852 119.914 -0.338 0.000 2.323 221 V HA -0.141 3.979 4.120 0.000 0.000 0.244 221 V C 2.522 178.599 176.094 -0.027 0.000 1.041 221 V CA 1.888 64.041 62.300 -0.246 0.000 1.025 221 V CB -1.141 30.342 31.823 -0.567 0.000 0.656 221 V HN 0.404 nan 8.190 nan 0.000 0.451 222 G N -0.471 108.294 108.800 -0.058 0.000 2.469 222 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 222 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 222 G C 1.535 176.459 174.900 0.040 0.000 1.136 222 G CA 0.879 45.992 45.100 0.021 0.000 0.759 222 G HN 0.455 nan 8.290 nan 0.000 0.562 223 E N 0.367 120.566 120.200 -0.001 0.000 2.006 223 E HA -0.089 4.261 4.350 0.000 0.000 0.192 223 E C 2.370 178.939 176.600 -0.052 0.000 0.993 223 E CA 1.181 57.570 56.400 -0.019 0.000 0.808 223 E CB -0.497 29.184 29.700 -0.033 0.000 0.764 223 E HN 0.507 nan 8.360 nan 0.000 0.449 224 E N -0.007 120.139 120.200 -0.090 0.000 2.164 224 E HA -0.230 4.120 4.350 0.000 0.000 0.206 224 E C 1.301 177.668 176.600 -0.389 0.000 1.032 224 E CA 1.590 57.847 56.400 -0.237 0.000 0.832 224 E CB -0.343 29.189 29.700 -0.279 0.000 0.742 224 E HN 0.327 nan 8.360 nan 0.000 0.460 225 Y N -0.168 120.092 120.300 -0.067 0.000 2.485 225 Y HA 0.327 4.877 4.550 -0.000 0.000 0.260 225 Y C -0.051 175.831 175.900 -0.030 0.000 1.173 225 Y CA 0.014 58.076 58.100 -0.063 0.000 1.252 225 Y CB 0.449 38.839 38.460 -0.117 0.000 1.123 225 Y HN -0.148 nan 8.280 nan 0.000 0.524 226 K N 0.956 121.387 120.400 0.051 0.000 3.244 226 K HA -0.201 4.119 4.320 0.000 0.000 0.270 226 K C -0.936 175.715 176.600 0.084 0.000 1.016 226 K CA 0.305 56.618 56.287 0.042 0.000 0.754 226 K CB -1.896 30.613 32.500 0.014 0.000 1.326 226 K HN 0.352 nan 8.250 nan 0.000 0.465 227 L N 1.291 122.573 121.223 0.098 0.000 2.357 227 L HA 0.201 4.541 4.340 0.000 0.000 0.273 227 L C 1.099 178.031 176.870 0.104 0.000 1.080 227 L CA -0.999 53.905 54.840 0.108 0.000 0.803 227 L CB 0.856 42.983 42.059 0.112 0.000 1.174 227 L HN 0.084 nan 8.230 nan 0.000 0.443 228 Q N 2.105 121.968 119.800 0.105 0.000 2.304 228 Q HA -0.044 4.296 4.340 0.000 0.000 0.301 228 Q C 0.743 176.806 176.000 0.105 0.000 1.063 228 Q CA 0.346 56.211 55.803 0.103 0.000 0.947 228 Q CB 0.270 29.064 28.738 0.092 0.000 1.201 228 Q HN 0.520 nan 8.270 nan 0.000 0.389 229 N N 1.995 120.762 118.700 0.112 0.000 2.289 229 N HA -0.176 4.564 4.740 0.000 0.000 0.184 229 N C 1.114 176.744 175.510 0.199 0.000 1.016 229 N CA 0.475 53.614 53.050 0.149 0.000 0.872 229 N CB 0.324 38.906 38.487 0.157 0.000 0.973 229 N HN 0.474 nan 8.380 nan 0.000 0.433 230 E N 1.275 121.544 120.200 0.116 0.000 2.026 230 E HA -0.172 4.178 4.350 0.000 0.000 0.206 230 E C 1.768 178.425 176.600 0.095 0.000 1.028 230 E CA 1.371 57.820 56.400 0.082 0.000 0.845 230 E CB -0.780 28.958 29.700 0.062 0.000 0.772 230 E HN 0.267 nan 8.360 nan 0.000 0.462 231 T N 2.679 117.284 114.554 0.084 0.000 2.635 231 T HA -0.251 4.099 4.350 0.000 0.000 0.265 231 T C 1.811 176.513 174.700 0.004 0.000 1.058 231 T CA 1.791 63.928 62.100 0.060 0.000 1.162 231 T CB -0.541 68.385 68.868 0.095 0.000 0.859 231 T HN 0.189 nan 8.240 nan 0.000 0.449 232 L N -0.369 120.864 121.223 0.016 0.000 2.131 232 L HA -0.157 4.183 4.340 0.000 0.000 0.210 232 L C 2.312 179.107 176.870 -0.126 0.000 1.092 232 L CA 2.006 56.812 54.840 -0.057 0.000 0.759 232 L CB -0.433 41.583 42.059 -0.072 0.000 0.903 232 L HN 0.423 nan 8.230 nan 0.000 0.435 233 H N -0.439 118.578 119.070 -0.088 0.000 2.284 233 H HA -0.111 4.445 4.556 0.000 0.000 0.304 233 H C 2.311 177.521 175.328 -0.197 0.000 1.069 233 H CA 1.897 57.881 56.048 -0.107 0.000 1.327 233 H CB -0.127 29.586 29.762 -0.081 0.000 1.387 233 H HN 0.172 nan 8.280 nan 0.000 0.498 234 L N 0.071 121.206 121.223 -0.148 0.000 1.991 234 L HA -0.347 3.993 4.340 0.000 0.000 0.221 234 L C 2.770 179.114 176.870 -0.877 0.000 1.079 234 L CA 1.374 55.893 54.840 -0.534 0.000 0.778 234 L CB -0.774 40.999 42.059 -0.476 0.000 0.893 234 L HN 0.385 nan 8.230 nan 0.000 0.437 235 A N -0.565 121.956 122.820 -0.498 0.000 1.917 235 A HA -0.195 4.125 4.320 0.000 0.000 0.219 235 A C 2.354 179.810 177.584 -0.213 0.000 1.182 235 A CA 2.200 54.052 52.037 -0.309 0.000 0.633 235 A CB -1.005 17.944 19.000 -0.085 0.000 0.819 235 A HN 0.231 nan 8.150 nan 0.000 0.448 236 V N 0.984 120.798 119.914 -0.167 0.000 2.343 236 V HA -0.296 3.824 4.120 0.000 0.000 0.247 236 V C 2.456 178.515 176.094 -0.058 0.000 1.051 236 V CA 2.155 64.408 62.300 -0.078 0.000 1.036 236 V CB -0.971 30.809 31.823 -0.071 0.000 0.654 236 V HN 0.762 nan 8.190 nan 0.000 0.451 237 N N -0.458 118.159 118.700 -0.139 0.000 2.036 237 N HA -0.250 4.490 4.740 0.000 0.000 0.195 237 N C 1.992 177.531 175.510 0.048 0.000 1.037 237 N CA 2.191 55.194 53.050 -0.079 0.000 0.855 237 N CB -0.199 38.194 38.487 -0.158 0.000 1.033 237 N HN 0.487 nan 8.380 nan 0.000 0.423 238 Y N 1.574 121.857 120.300 -0.030 0.000 2.128 238 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 238 Y C 2.507 178.406 175.900 -0.002 0.000 1.154 238 Y CA 0.518 58.598 58.100 -0.034 0.000 1.149 238 Y CB -0.975 37.441 38.460 -0.075 0.000 0.976 238 Y HN 0.121 nan 8.280 nan 0.000 0.505 239 I N -0.103 120.542 120.570 0.126 0.000 2.163 239 I HA -0.307 3.863 4.170 0.000 0.000 0.243 239 I C 2.004 178.162 176.117 0.068 0.000 1.085 239 I CA 1.758 63.106 61.300 0.081 0.000 1.347 239 I CB -0.461 37.576 38.000 0.063 0.000 1.044 239 I HN 0.179 nan 8.210 nan 0.000 0.408 240 D N 0.867 121.302 120.400 0.059 0.000 2.117 240 D HA -0.126 4.514 4.640 0.000 0.000 0.198 240 D C 2.371 178.591 176.300 -0.132 0.000 0.982 240 D CA 1.220 55.220 54.000 -0.001 0.000 0.828 240 D CB -0.149 40.741 40.800 0.150 0.000 0.967 240 D HN 0.333 nan 8.370 nan 0.000 0.464 241 R N -0.179 120.315 120.500 -0.008 0.000 2.075 241 R HA -0.084 4.256 4.340 0.000 0.000 0.232 241 R C 2.292 178.548 176.300 -0.074 0.000 1.126 241 R CA 0.643 56.724 56.100 -0.031 0.000 0.963 241 R CB -0.493 29.826 30.300 0.031 0.000 0.858 241 R HN 0.144 nan 8.270 nan 0.000 0.435 242 F N 1.307 121.174 119.950 -0.139 0.000 2.095 242 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 242 F C 1.667 177.340 175.800 -0.213 0.000 1.104 242 F CA 1.541 59.452 58.000 -0.149 0.000 1.232 242 F CB 0.010 38.945 39.000 -0.108 0.000 0.987 242 F HN -0.106 nan 8.300 nan 0.000 0.475 243 L N -1.039 120.099 121.223 -0.141 0.000 2.418 243 L HA -0.066 4.274 4.340 0.000 0.000 0.218 243 L C 2.278 178.762 176.870 -0.642 0.000 1.125 243 L CA 0.501 55.125 54.840 -0.360 0.000 0.835 243 L CB -0.698 41.155 42.059 -0.344 0.000 0.953 243 L HN -0.020 nan 8.230 nan 0.000 0.454 244 S N -0.356 114.943 115.700 -0.668 0.000 2.383 244 S HA -0.205 4.265 4.470 0.000 0.000 0.229 244 S C 2.148 176.624 174.600 -0.205 0.000 1.030 244 S CA 1.876 59.872 58.200 -0.340 0.000 1.002 244 S CB -0.162 62.926 63.200 -0.185 0.000 0.829 244 S HN 0.601 nan 8.310 nan 0.000 0.467 245 S N -0.506 115.030 115.700 -0.273 0.000 2.506 245 S HA 0.286 4.756 4.470 0.000 0.000 0.219 245 S C 0.381 174.809 174.600 -0.286 0.000 1.031 245 S CA -0.259 57.793 58.200 -0.248 0.000 0.911 245 S CB 0.094 63.140 63.200 -0.255 0.000 0.812 245 S HN 0.153 nan 8.310 nan 0.000 0.497 246 M N 3.022 122.394 119.600 -0.379 0.000 2.085 246 M HA 0.385 4.865 4.480 0.000 0.000 0.309 246 M C -0.216 176.003 176.300 -0.136 0.000 0.947 246 M CA -0.312 54.784 55.300 -0.339 0.000 0.918 246 M CB 0.974 33.171 32.600 -0.671 0.000 1.504 246 M HN 0.285 nan 8.290 nan 0.000 0.420 247 S N 3.267 118.924 115.700 -0.072 0.000 2.546 247 S HA 0.360 4.830 4.470 0.000 0.000 0.290 247 S C -0.449 174.167 174.600 0.026 0.000 1.262 247 S CA -0.223 57.973 58.200 -0.007 0.000 1.083 247 S CB 0.023 63.220 63.200 -0.005 0.000 0.859 247 S HN 0.534 nan 8.310 nan 0.000 0.495 248 V N 6.891 126.844 119.914 0.064 0.000 2.577 248 V HA 0.367 4.487 4.120 0.000 0.000 0.303 248 V C 0.180 176.314 176.094 0.066 0.000 1.042 248 V CA -0.828 61.525 62.300 0.089 0.000 0.872 248 V CB 1.714 33.628 31.823 0.152 0.000 0.998 248 V HN 0.908 nan 8.190 nan 0.000 0.423 249 L N 4.799 126.051 121.223 0.049 0.000 2.467 249 L HA 0.275 4.615 4.340 0.000 0.000 0.270 249 L C 2.047 178.943 176.870 0.043 0.000 1.205 249 L CA 0.010 54.875 54.840 0.041 0.000 0.828 249 L CB 0.602 42.681 42.059 0.033 0.000 1.101 249 L HN 0.828 nan 8.230 nan 0.000 0.479 250 R N 1.598 122.121 120.500 0.039 0.000 2.081 250 R HA -0.112 4.228 4.340 0.000 0.000 0.235 250 R C 1.673 177.998 176.300 0.041 0.000 1.131 250 R CA 1.468 57.590 56.100 0.037 0.000 0.960 250 R CB -0.923 29.393 30.300 0.026 0.000 0.856 250 R HN 0.818 nan 8.270 nan 0.000 0.436 251 G N 1.118 109.945 108.800 0.045 0.000 2.499 251 G HA2 -0.215 3.745 3.960 0.000 0.000 0.221 251 G HA3 -0.215 3.745 3.960 0.000 0.000 0.221 251 G C 1.262 176.252 174.900 0.150 0.000 1.109 251 G CA 0.627 45.771 45.100 0.073 0.000 0.749 251 G HN 0.210 nan 8.290 nan 0.000 0.568 252 K N -0.472 119.979 120.400 0.085 0.000 2.358 252 K HA 0.260 4.580 4.320 0.000 0.000 0.200 252 K C 1.908 178.481 176.600 -0.045 0.000 1.030 252 K CA -0.349 55.944 56.287 0.010 0.000 1.097 252 K CB 0.297 32.782 32.500 -0.024 0.000 0.862 252 K HN 0.337 nan 8.250 nan 0.000 0.534 253 L N 1.525 122.759 121.223 0.019 0.000 2.131 253 L HA -0.086 4.254 4.340 0.000 0.000 0.210 253 L C 2.124 178.981 176.870 -0.020 0.000 1.092 253 L CA 1.927 56.770 54.840 0.006 0.000 0.759 253 L CB -0.292 41.790 42.059 0.038 0.000 0.903 253 L HN 0.184 nan 8.230 nan 0.000 0.435 254 Q N -1.249 118.558 119.800 0.012 0.000 2.187 254 Q HA -0.149 4.191 4.340 0.000 0.000 0.199 254 Q C 2.186 178.161 176.000 -0.041 0.000 0.957 254 Q CA 1.168 56.962 55.803 -0.015 0.000 0.857 254 Q CB -0.090 28.619 28.738 -0.047 0.000 0.929 254 Q HN 0.525 nan 8.270 nan 0.000 0.453 255 L N 0.145 121.175 121.223 -0.322 0.000 2.012 255 L HA -0.183 4.157 4.340 0.000 0.000 0.210 255 L C 2.069 178.728 176.870 -0.351 0.000 1.073 255 L CA 1.544 55.995 54.840 -0.648 0.000 0.748 255 L CB -0.685 40.629 42.059 -1.243 0.000 0.891 255 L HN 0.064 nan 8.230 nan 0.000 0.431 256 V N 0.098 119.816 119.914 -0.327 0.000 2.220 256 V HA -0.259 3.861 4.120 0.000 0.000 0.246 256 V C 2.664 178.629 176.094 -0.214 0.000 1.049 256 V CA 1.946 64.016 62.300 -0.383 0.000 1.003 256 V CB -1.843 29.748 31.823 -0.386 0.000 0.634 256 V HN 0.618 nan 8.190 nan 0.000 0.444 257 G N -0.324 108.431 108.800 -0.075 0.000 2.624 257 G HA2 -0.361 3.599 3.960 0.000 0.000 0.221 257 G HA3 -0.361 3.599 3.960 0.000 0.000 0.221 257 G C 1.661 176.631 174.900 0.117 0.000 1.169 257 G CA 2.075 47.222 45.100 0.078 0.000 0.771 257 G HN 0.494 nan 8.290 nan 0.000 0.598 258 T N 1.447 116.069 114.554 0.112 0.000 2.737 258 T HA 0.093 4.443 4.350 0.000 0.000 0.265 258 T C 2.834 177.453 174.700 -0.135 0.000 1.038 258 T CA 1.657 63.836 62.100 0.133 0.000 1.144 258 T CB -0.469 68.528 68.868 0.214 0.000 0.866 258 T HN 0.433 nan 8.240 nan 0.000 0.434 259 A N 1.459 124.165 122.820 -0.189 0.000 1.978 259 A HA 0.123 4.443 4.320 0.000 0.000 0.220 259 A C 2.609 180.055 177.584 -0.232 0.000 1.170 259 A CA 1.860 53.743 52.037 -0.257 0.000 0.636 259 A CB -1.071 17.774 19.000 -0.258 0.000 0.810 259 A HN 0.506 nan 8.150 nan 0.000 0.448 260 A N -0.872 121.859 122.820 -0.149 0.000 1.865 260 A HA -0.160 4.160 4.320 0.000 0.000 0.217 260 A C 2.182 179.791 177.584 0.042 0.000 1.191 260 A CA 2.301 54.343 52.037 0.007 0.000 0.623 260 A CB -0.562 18.463 19.000 0.042 0.000 0.826 260 A HN 0.509 nan 8.150 nan 0.000 0.444 261 M N -0.848 118.724 119.600 -0.046 0.000 2.082 261 M HA -0.152 4.328 4.480 0.000 0.000 0.258 261 M C 1.938 178.097 176.300 -0.235 0.000 1.069 261 M CA 1.828 57.099 55.300 -0.048 0.000 1.102 261 M CB -0.613 32.031 32.600 0.074 0.000 1.336 261 M HN 0.428 nan 8.290 nan 0.000 0.404 262 L N -0.139 120.618 121.223 -0.778 0.000 1.990 262 L HA -0.221 4.119 4.340 0.000 0.000 0.213 262 L C 2.109 178.824 176.870 -0.258 0.000 1.072 262 L CA 2.031 56.311 54.840 -0.933 0.000 0.755 262 L CB -1.031 40.455 42.059 -0.955 0.000 0.889 262 L HN 0.431 nan 8.230 nan 0.000 0.432 263 L N -0.612 120.514 121.223 -0.160 0.000 2.012 263 L HA -0.236 4.104 4.340 0.000 0.000 0.210 263 L C 2.704 179.678 176.870 0.173 0.000 1.073 263 L CA 1.442 56.265 54.840 -0.029 0.000 0.748 263 L CB -0.980 40.988 42.059 -0.153 0.000 0.891 263 L HN 0.444 nan 8.230 nan 0.000 0.431 264 A N -0.690 122.306 122.820 0.293 0.000 1.917 264 A HA -0.234 4.086 4.320 0.000 0.000 0.219 264 A C 2.484 180.208 177.584 0.233 0.000 1.182 264 A CA 2.328 54.551 52.037 0.309 0.000 0.633 264 A CB -0.648 18.412 19.000 0.100 0.000 0.819 264 A HN 0.432 nan 8.150 nan 0.000 0.448 265 S N -0.342 115.465 115.700 0.178 0.000 2.355 265 S HA -0.130 4.340 4.470 0.000 0.000 0.222 265 S C 1.926 176.629 174.600 0.173 0.000 1.031 265 S CA 1.627 59.947 58.200 0.200 0.000 0.993 265 S CB -0.246 63.136 63.200 0.302 0.000 0.859 265 S HN 0.644 nan 8.310 nan 0.000 0.453 266 K N 0.326 120.815 120.400 0.149 0.000 2.147 266 K HA -0.057 4.263 4.320 0.000 0.000 0.205 266 K C 1.766 178.445 176.600 0.131 0.000 1.049 266 K CA 1.258 57.615 56.287 0.117 0.000 0.936 266 K CB -0.229 32.322 32.500 0.085 0.000 0.722 266 K HN 0.347 nan 8.250 nan 0.000 0.446 267 F N 1.259 121.247 119.950 0.064 0.000 2.149 267 F HA -0.115 4.412 4.527 0.000 0.000 0.294 267 F C 2.278 178.107 175.800 0.049 0.000 1.095 267 F CA 1.306 59.345 58.000 0.065 0.000 1.276 267 F CB 0.240 39.308 39.000 0.114 0.000 1.023 267 F HN -0.101 nan 8.300 nan 0.000 0.480 268 E N 0.325 120.691 120.200 0.278 0.000 2.166 268 E HA 0.005 4.355 4.350 0.000 0.000 0.192 268 E C 0.363 176.995 176.600 0.054 0.000 0.967 268 E CA 0.327 56.833 56.400 0.177 0.000 0.840 268 E CB -0.143 29.700 29.700 0.239 0.000 0.795 268 E HN 0.255 nan 8.360 nan 0.000 0.470 269 E N 0.203 120.442 120.200 0.064 0.000 2.366 269 E HA 0.073 4.423 4.350 0.000 0.000 0.266 269 E C 1.262 177.827 176.600 -0.058 0.000 1.051 269 E CA -0.071 56.350 56.400 0.035 0.000 0.884 269 E CB 1.038 30.792 29.700 0.090 0.000 1.006 269 E HN 0.174 nan 8.360 nan 0.000 0.417 270 I N 0.609 121.110 120.570 -0.116 0.000 2.353 270 I HA -0.200 3.970 4.170 0.000 0.000 0.248 270 I C 0.372 176.119 176.117 -0.617 0.000 1.119 270 I CA 1.096 62.168 61.300 -0.380 0.000 1.417 270 I CB 0.005 37.752 38.000 -0.421 0.000 1.078 270 I HN 0.356 nan 8.210 nan 0.000 0.421 271 Y N 1.641 121.966 120.300 0.041 0.000 2.535 271 Y HA 0.357 4.907 4.550 -0.000 0.000 0.351 271 Y C -2.268 173.668 175.900 0.060 0.000 1.050 271 Y CA -2.922 55.205 58.100 0.044 0.000 1.168 271 Y CB -0.342 38.140 38.460 0.037 0.000 1.116 271 Y HN -0.041 nan 8.280 nan 0.000 0.654 272 P HA 0.131 nan 4.420 nan 0.000 0.269 272 P C -2.430 174.957 177.300 0.145 0.000 1.215 272 P CA -1.041 62.158 63.100 0.165 0.000 0.780 272 P CB 0.514 32.321 31.700 0.177 0.000 0.898 273 P HA 0.005 nan 4.420 nan 0.000 0.269 273 P C 0.068 177.408 177.300 0.067 0.000 1.211 273 P CA 0.300 63.349 63.100 -0.083 0.000 0.781 273 P CB 0.370 31.671 31.700 -0.666 0.000 0.877 274 E N -0.028 120.203 120.200 0.050 0.000 2.280 274 E HA 0.184 4.534 4.350 0.000 0.000 0.264 274 E C 0.667 177.370 176.600 0.171 0.000 1.064 274 E CA -0.982 55.489 56.400 0.119 0.000 0.900 274 E CB 0.513 30.265 29.700 0.087 0.000 1.123 274 E HN 0.013 nan 8.360 nan 0.000 0.418 275 V N 1.337 121.369 119.914 0.197 0.000 2.380 275 V HA -0.348 3.772 4.120 0.000 0.000 0.251 275 V C 2.366 178.587 176.094 0.212 0.000 1.063 275 V CA 2.457 64.902 62.300 0.242 0.000 1.055 275 V CB -1.217 30.694 31.823 0.146 0.000 0.657 275 V HN 0.870 nan 8.190 nan 0.000 0.455 276 A N -0.029 122.875 122.820 0.140 0.000 1.892 276 A HA -0.314 4.006 4.320 0.000 0.000 0.218 276 A C 2.196 179.866 177.584 0.143 0.000 1.188 276 A CA 2.288 54.400 52.037 0.125 0.000 0.631 276 A CB -0.515 18.536 19.000 0.084 0.000 0.822 276 A HN 0.649 nan 8.150 nan 0.000 0.447 277 E N -1.203 119.039 120.200 0.070 0.000 2.051 277 E HA -0.161 4.189 4.350 0.000 0.000 0.192 277 E C 1.689 178.271 176.600 -0.030 0.000 0.991 277 E CA 1.364 57.772 56.400 0.013 0.000 0.799 277 E CB -0.337 29.254 29.700 -0.181 0.000 0.748 277 E HN 0.672 nan 8.360 nan 0.000 0.449 278 F N 0.497 120.438 119.950 -0.015 0.000 2.202 278 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 278 F C 2.223 178.102 175.800 0.130 0.000 1.082 278 F CA 0.726 58.738 58.000 0.021 0.000 1.313 278 F CB -0.496 38.511 39.000 0.010 0.000 1.024 278 F HN -0.093 nan 8.300 nan 0.000 0.495 279 V N -0.927 119.166 119.914 0.299 0.000 2.307 279 V HA -0.321 3.800 4.120 0.000 0.000 0.245 279 V C 2.086 178.329 176.094 0.249 0.000 1.045 279 V CA 1.848 64.298 62.300 0.250 0.000 1.024 279 V CB -1.015 30.928 31.823 0.199 0.000 0.651 279 V HN 0.380 nan 8.190 nan 0.000 0.449 280 Y N 2.175 122.558 120.300 0.137 0.000 2.114 280 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 280 Y C 2.133 178.141 175.900 0.180 0.000 1.165 280 Y CA 2.135 60.315 58.100 0.134 0.000 1.148 280 Y CB -0.511 38.027 38.460 0.130 0.000 0.972 280 Y HN 0.402 nan 8.280 nan 0.000 0.504 281 I N -0.893 119.706 120.570 0.047 0.000 3.001 281 I HA -0.057 4.113 4.170 0.000 0.000 0.268 281 I C 2.058 178.319 176.117 0.240 0.000 1.267 281 I CA 1.420 62.758 61.300 0.064 0.000 1.472 281 I CB -1.178 36.998 38.000 0.293 0.000 1.089 281 I HN 0.279 nan 8.210 nan 0.000 0.468 282 T N -2.284 112.357 114.554 0.145 0.000 3.194 282 T HA -0.005 4.345 4.350 0.000 0.000 0.251 282 T C 0.708 175.320 174.700 -0.148 0.000 1.132 282 T CA 0.219 62.286 62.100 -0.054 0.000 1.028 282 T CB -0.952 67.893 68.868 -0.037 0.000 0.976 282 T HN 0.438 nan 8.240 nan 0.000 0.535 283 D N 2.732 123.057 120.400 -0.125 0.000 2.886 283 D HA -0.182 4.458 4.640 0.000 0.000 0.221 283 D C -0.136 176.116 176.300 -0.081 0.000 1.227 283 D CA 1.148 55.081 54.000 -0.112 0.000 0.746 283 D CB -1.517 39.218 40.800 -0.108 0.000 0.935 283 D HN 0.602 nan 8.370 nan 0.000 0.399 284 D N -0.453 119.931 120.400 -0.027 0.000 3.059 284 D HA -0.269 4.371 4.640 0.000 0.000 0.222 284 D C 1.236 177.470 176.300 -0.110 0.000 1.185 284 D CA 1.358 55.345 54.000 -0.021 0.000 0.904 284 D CB -1.670 39.136 40.800 0.010 0.000 1.122 284 D HN 0.528 nan 8.370 nan 0.000 0.410 285 T N -1.212 113.190 114.554 -0.253 0.000 2.720 285 T HA -0.148 4.202 4.350 0.000 0.000 0.268 285 T C 0.638 174.997 174.700 -0.568 0.000 1.037 285 T CA 1.386 63.183 62.100 -0.504 0.000 1.144 285 T CB -0.041 68.339 68.868 -0.814 0.000 0.864 285 T HN 0.323 nan 8.240 nan 0.000 0.444 286 Y N 0.217 120.504 120.300 -0.022 0.000 2.630 286 Y HA 0.529 5.080 4.550 0.000 0.000 0.337 286 Y C 0.646 176.554 175.900 0.014 0.000 1.051 286 Y CA -1.906 56.188 58.100 -0.010 0.000 1.121 286 Y CB 0.674 39.124 38.460 -0.018 0.000 1.299 286 Y HN -0.101 nan 8.280 nan 0.000 0.498 287 T N -3.006 111.663 114.554 0.193 0.000 2.952 287 T HA 0.304 4.654 4.350 0.000 0.000 0.286 287 T C 0.914 175.683 174.700 0.115 0.000 1.024 287 T CA -0.915 61.258 62.100 0.121 0.000 1.029 287 T CB 1.694 70.614 68.868 0.085 0.000 1.094 287 T HN 0.707 nan 8.240 nan 0.000 0.515 288 K N 0.520 120.979 120.400 0.097 0.000 2.113 288 K HA -0.196 4.124 4.320 0.000 0.000 0.208 288 K C 2.153 178.792 176.600 0.064 0.000 1.047 288 K CA 1.852 58.192 56.287 0.088 0.000 0.928 288 K CB -0.181 32.368 32.500 0.080 0.000 0.716 288 K HN 0.687 nan 8.250 nan 0.000 0.446 289 K N 0.454 120.886 120.400 0.053 0.000 2.062 289 K HA -0.133 4.187 4.320 0.000 0.000 0.205 289 K C 2.047 178.658 176.600 0.018 0.000 1.051 289 K CA 1.511 57.818 56.287 0.034 0.000 0.941 289 K CB 0.015 32.532 32.500 0.029 0.000 0.719 289 K HN 0.197 nan 8.250 nan 0.000 0.440 290 Q N -0.006 119.807 119.800 0.022 0.000 2.112 290 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 290 Q C 2.077 178.042 176.000 -0.058 0.000 0.987 290 Q CA 1.874 57.665 55.803 -0.019 0.000 0.858 290 Q CB -0.102 28.635 28.738 -0.002 0.000 0.905 290 Q HN 0.147 nan 8.270 nan 0.000 0.420 291 V N 0.408 120.311 119.914 -0.019 0.000 2.307 291 V HA -0.224 3.896 4.120 0.000 0.000 0.245 291 V C 2.048 178.113 176.094 -0.049 0.000 1.045 291 V CA 1.207 63.481 62.300 -0.042 0.000 1.024 291 V CB -0.377 31.464 31.823 0.030 0.000 0.651 291 V HN 0.338 nan 8.190 nan 0.000 0.449 292 L N -0.399 120.819 121.223 -0.008 0.000 2.083 292 L HA -0.113 4.227 4.340 0.000 0.000 0.209 292 L C 2.494 179.372 176.870 0.014 0.000 1.083 292 L CA 1.762 56.605 54.840 0.006 0.000 0.752 292 L CB -1.352 40.727 42.059 0.032 0.000 0.899 292 L HN 0.280 nan 8.230 nan 0.000 0.433 293 R N -1.507 118.990 120.500 -0.006 0.000 2.061 293 R HA -0.193 4.147 4.340 0.000 0.000 0.230 293 R C 2.194 178.482 176.300 -0.019 0.000 1.140 293 R CA 1.597 57.689 56.100 -0.013 0.000 0.940 293 R CB -0.412 29.868 30.300 -0.033 0.000 0.839 293 R HN 0.114 nan 8.270 nan 0.000 0.429 294 M N 1.377 120.934 119.600 -0.072 0.000 2.108 294 M HA -0.270 4.210 4.480 0.000 0.000 0.257 294 M C 1.922 178.147 176.300 -0.126 0.000 1.071 294 M CA 1.898 57.123 55.300 -0.125 0.000 1.093 294 M CB -0.345 32.125 32.600 -0.216 0.000 1.345 294 M HN 0.213 nan 8.290 nan 0.000 0.403 295 E N -1.648 118.488 120.200 -0.107 0.000 2.097 295 E HA -0.319 4.031 4.350 0.000 0.000 0.196 295 E C 2.031 178.571 176.600 -0.099 0.000 1.000 295 E CA 1.962 58.285 56.400 -0.129 0.000 0.804 295 E CB -0.408 29.226 29.700 -0.110 0.000 0.740 295 E HN 0.820 nan 8.360 nan 0.000 0.454 296 H N -0.682 118.315 119.070 -0.121 0.000 2.357 296 H HA -0.117 4.439 4.556 0.000 0.000 0.301 296 H C 2.147 177.404 175.328 -0.120 0.000 1.082 296 H CA 1.328 57.307 56.048 -0.114 0.000 1.342 296 H CB 0.070 29.797 29.762 -0.059 0.000 1.389 296 H HN 0.211 nan 8.280 nan 0.000 0.511 297 L N 0.124 121.411 121.223 0.107 0.000 2.017 297 L HA -0.142 4.198 4.340 0.000 0.000 0.208 297 L C 2.217 179.167 176.870 0.133 0.000 1.073 297 L CA 1.254 56.157 54.840 0.105 0.000 0.745 297 L CB -0.792 41.336 42.059 0.114 0.000 0.894 297 L HN 0.191 nan 8.230 nan 0.000 0.432 298 V N -0.227 119.714 119.914 0.045 0.000 2.324 298 V HA -0.335 3.785 4.120 0.000 0.000 0.250 298 V C 2.629 178.652 176.094 -0.118 0.000 1.060 298 V CA 2.150 64.468 62.300 0.030 0.000 1.042 298 V CB -0.580 31.101 31.823 -0.237 0.000 0.650 298 V HN 0.464 nan 8.190 nan 0.000 0.450 299 L N -0.118 120.925 121.223 -0.301 0.000 2.083 299 L HA -0.204 4.136 4.340 0.000 0.000 0.209 299 L C 2.567 179.138 176.870 -0.499 0.000 1.083 299 L CA 2.030 56.499 54.840 -0.618 0.000 0.752 299 L CB -0.607 40.814 42.059 -1.062 0.000 0.899 299 L HN 0.382 nan 8.230 nan 0.000 0.433 300 K N 0.273 120.529 120.400 -0.240 0.000 2.001 300 K HA -0.144 4.176 4.320 0.000 0.000 0.208 300 K C 2.005 178.553 176.600 -0.086 0.000 1.048 300 K CA 1.590 57.815 56.287 -0.103 0.000 0.932 300 K CB -0.137 32.370 32.500 0.012 0.000 0.715 300 K HN 0.052 nan 8.250 nan 0.000 0.437 301 V N 1.942 121.817 119.914 -0.064 0.000 2.343 301 V HA -0.207 3.913 4.120 0.000 0.000 0.247 301 V C 2.151 178.186 176.094 -0.097 0.000 1.051 301 V CA 1.546 63.783 62.300 -0.105 0.000 1.036 301 V CB -0.310 31.390 31.823 -0.204 0.000 0.654 301 V HN 0.343 nan 8.190 nan 0.000 0.451 302 L N 0.806 121.974 121.223 -0.092 0.000 2.599 302 L HA 0.066 4.406 4.340 0.000 0.000 0.230 302 L C 1.289 178.103 176.870 -0.094 0.000 1.141 302 L CA 0.678 55.457 54.840 -0.102 0.000 0.877 302 L CB -1.124 40.843 42.059 -0.154 0.000 1.009 302 L HN 0.649 nan 8.230 nan 0.000 0.447 303 T N -3.000 111.501 114.554 -0.088 0.000 3.479 303 T HA -0.337 4.013 4.350 0.000 0.000 0.396 303 T C 0.382 175.134 174.700 0.087 0.000 0.768 303 T CA 0.582 62.682 62.100 0.000 0.000 1.954 303 T CB -2.404 66.491 68.868 0.046 0.000 1.731 303 T HN 0.365 nan 8.240 nan 0.000 0.661 304 F N -1.405 118.496 119.950 -0.083 0.000 2.973 304 F HA -0.164 4.363 4.527 0.000 0.000 0.299 304 F C 0.519 176.271 175.800 -0.080 0.000 0.737 304 F CA 1.348 59.295 58.000 -0.089 0.000 1.151 304 F CB -1.560 37.406 39.000 -0.056 0.000 1.440 304 F HN 0.566 nan 8.300 nan 0.000 0.367 305 D N 1.688 122.102 120.400 0.023 0.000 2.441 305 D HA 0.460 5.100 4.640 0.000 0.000 0.221 305 D C 1.077 177.336 176.300 -0.069 0.000 1.156 305 D CA -0.099 53.905 54.000 0.007 0.000 0.896 305 D CB 0.619 41.428 40.800 0.016 0.000 1.028 305 D HN 0.280 nan 8.370 nan 0.000 0.509 306 L N 0.517 121.678 121.223 -0.103 0.000 2.717 306 L HA 0.227 4.567 4.340 0.000 0.000 0.239 306 L C 1.450 178.084 176.870 -0.393 0.000 1.086 306 L CA -0.011 54.687 54.840 -0.236 0.000 0.897 306 L CB 0.322 42.144 42.059 -0.394 0.000 1.214 306 L HN 0.191 nan 8.230 nan 0.000 0.508 307 A N 1.639 124.267 122.820 -0.320 0.000 3.046 307 A HA 0.554 4.874 4.320 0.000 0.000 0.259 307 A C 0.645 178.154 177.584 -0.124 0.000 1.843 307 A CA 0.077 51.963 52.037 -0.251 0.000 1.451 307 A CB -0.974 18.110 19.000 0.139 0.000 1.025 307 A HN 0.227 nan 8.150 nan 0.000 0.625 308 A N 2.267 124.997 122.820 -0.150 0.000 2.290 308 A HA 0.677 4.997 4.320 0.000 0.000 0.310 308 A C -2.587 174.947 177.584 -0.084 0.000 1.202 308 A CA -1.746 50.243 52.037 -0.081 0.000 0.837 308 A CB 0.207 19.188 19.000 -0.032 0.000 1.139 308 A HN 0.419 nan 8.150 nan 0.000 0.509 309 P HA 0.202 nan 4.420 nan 0.000 0.265 309 P C 0.036 177.334 177.300 -0.003 0.000 1.193 309 P CA 0.470 63.543 63.100 -0.046 0.000 0.765 309 P CB 0.750 32.473 31.700 0.039 0.000 0.823 310 T N -1.639 112.892 114.554 -0.037 0.000 2.924 310 T HA 0.256 4.606 4.350 0.000 0.000 0.291 310 T C 1.115 175.796 174.700 -0.032 0.000 1.045 310 T CA -0.823 61.256 62.100 -0.036 0.000 1.015 310 T CB 0.717 69.514 68.868 -0.118 0.000 1.103 310 T HN -0.020 nan 8.240 nan 0.000 0.496 311 V N 1.811 121.694 119.914 -0.051 0.000 2.285 311 V HA -0.339 3.781 4.120 0.000 0.000 0.260 311 V C 2.765 178.686 176.094 -0.288 0.000 1.089 311 V CA 2.838 65.060 62.300 -0.130 0.000 1.082 311 V CB -1.305 30.456 31.823 -0.103 0.000 0.681 311 V HN 1.043 nan 8.190 nan 0.000 0.452 312 N N -0.474 117.911 118.700 -0.525 0.000 2.104 312 N HA -0.208 4.532 4.740 0.000 0.000 0.190 312 N C 1.833 177.137 175.510 -0.343 0.000 1.024 312 N CA 1.874 54.653 53.050 -0.453 0.000 0.853 312 N CB -0.159 38.052 38.487 -0.460 0.000 1.008 312 N HN 0.634 nan 8.380 nan 0.000 0.424 313 Q N -1.638 117.972 119.800 -0.317 0.000 2.311 313 Q HA 0.082 4.422 4.340 0.000 0.000 0.203 313 Q C 1.169 176.867 176.000 -0.503 0.000 0.954 313 Q CA 0.636 56.220 55.803 -0.365 0.000 0.885 313 Q CB 0.048 28.566 28.738 -0.367 0.000 0.963 313 Q HN 0.355 nan 8.270 nan 0.000 0.471 314 F N 0.136 119.812 119.950 -0.456 0.000 2.059 314 F HA -0.125 4.402 4.527 -0.000 0.000 0.289 314 F C 1.969 177.023 175.800 -1.243 0.000 1.128 314 F CA 0.843 58.391 58.000 -0.753 0.000 1.181 314 F CB -0.704 37.916 39.000 -0.634 0.000 1.012 314 F HN -0.027 nan 8.300 nan 0.000 0.473 315 L N -0.126 120.585 121.223 -0.853 0.000 2.107 315 L HA -0.463 3.877 4.340 0.000 0.000 0.242 315 L C 2.379 178.412 176.870 -1.395 0.000 1.115 315 L CA 2.501 56.716 54.840 -1.043 0.000 0.842 315 L CB -1.508 40.118 42.059 -0.721 0.000 0.941 315 L HN 0.299 nan 8.230 nan 0.000 0.448 316 T N -1.036 112.964 114.554 -0.923 0.000 2.592 316 T HA -0.356 3.994 4.350 0.000 0.000 0.267 316 T C 1.727 176.210 174.700 -0.360 0.000 1.060 316 T CA 2.151 63.919 62.100 -0.552 0.000 1.167 316 T CB -0.489 68.242 68.868 -0.229 0.000 0.863 316 T HN 0.420 nan 8.240 nan 0.000 0.431 317 Q N -0.330 119.299 119.800 -0.285 0.000 2.061 317 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 317 Q C 2.321 178.399 176.000 0.129 0.000 0.984 317 Q CA 1.614 57.403 55.803 -0.022 0.000 0.846 317 Q CB -0.368 28.402 28.738 0.053 0.000 0.902 317 Q HN 0.584 nan 8.270 nan 0.000 0.421 318 Y N -0.620 119.504 120.300 -0.294 0.000 2.256 318 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 318 Y C 1.870 177.539 175.900 -0.384 0.000 1.155 318 Y CA 0.336 58.144 58.100 -0.487 0.000 1.203 318 Y CB -0.701 37.348 38.460 -0.685 0.000 0.980 318 Y HN 0.127 nan 8.280 nan 0.000 0.530 319 F N -0.498 119.317 119.950 -0.226 0.000 2.664 319 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 319 F C 1.742 177.601 175.800 0.097 0.000 1.164 319 F CA 0.197 58.139 58.000 -0.097 0.000 1.472 319 F CB -1.393 37.585 39.000 -0.036 0.000 1.108 319 F HN 0.060 nan 8.300 nan 0.000 0.596 320 L N -1.369 120.065 121.223 0.351 0.000 2.567 320 L HA -0.011 4.329 4.340 0.000 0.000 0.225 320 L C 1.845 178.824 176.870 0.182 0.000 1.119 320 L CA 0.497 55.485 54.840 0.246 0.000 0.871 320 L CB -0.429 41.732 42.059 0.170 0.000 1.036 320 L HN 0.217 nan 8.230 nan 0.000 0.459 321 H N -1.338 117.821 119.070 0.148 0.000 2.551 321 H HA 0.179 4.735 4.556 0.000 0.000 0.271 321 H C 0.276 175.747 175.328 0.239 0.000 0.984 321 H CA -0.238 55.901 56.048 0.151 0.000 1.164 321 H CB 0.497 30.328 29.762 0.115 0.000 1.437 321 H HN 0.380 nan 8.280 nan 0.000 0.550 322 Q N 1.896 121.940 119.800 0.407 0.000 2.296 322 Q HA 0.102 4.442 4.340 0.000 0.000 0.262 322 Q C -0.352 175.751 176.000 0.173 0.000 0.981 322 Q CA 0.178 56.165 55.803 0.306 0.000 0.905 322 Q CB 1.057 29.980 28.738 0.308 0.000 1.186 322 Q HN 0.199 nan 8.270 nan 0.000 0.399 323 Q N 3.743 123.618 119.800 0.125 0.000 2.483 323 Q HA 0.327 4.667 4.340 0.000 0.000 0.245 323 Q C -2.536 173.501 176.000 0.062 0.000 0.902 323 Q CA -1.242 54.607 55.803 0.076 0.000 0.767 323 Q CB 1.023 29.791 28.738 0.050 0.000 1.341 323 Q HN 0.426 nan 8.270 nan 0.000 0.453 324 P HA 0.650 nan 4.420 nan 0.000 0.284 324 P C -1.058 176.290 177.300 0.080 0.000 1.292 324 P CA -0.792 62.344 63.100 0.061 0.000 0.800 324 P CB 0.838 32.565 31.700 0.045 0.000 1.188 325 A N 1.296 124.163 122.820 0.078 0.000 2.395 325 A HA 0.208 4.528 4.320 0.000 0.000 0.286 325 A C 0.239 177.861 177.584 0.064 0.000 1.193 325 A CA -0.194 51.892 52.037 0.081 0.000 0.852 325 A CB -1.143 17.902 19.000 0.076 0.000 1.118 325 A HN 0.533 nan 8.150 nan 0.000 0.524 326 N N 2.275 121.013 118.700 0.062 0.000 2.485 326 N HA 0.198 4.938 4.740 0.000 0.000 0.243 326 N C 0.258 175.790 175.510 0.037 0.000 0.987 326 N CA -0.593 52.490 53.050 0.055 0.000 0.940 326 N CB 0.692 39.212 38.487 0.054 0.000 1.122 326 N HN 0.461 nan 8.380 nan 0.000 0.509 327 C N 2.902 122.251 119.300 0.083 0.000 2.539 327 C HA 0.088 4.549 4.460 0.000 0.000 0.271 327 C C 1.862 176.916 174.990 0.107 0.000 1.412 327 C CA 0.124 59.194 59.018 0.087 0.000 1.729 327 C CB -0.982 26.914 27.740 0.260 0.000 1.739 327 C HN 0.698 nan 8.230 nan 0.000 0.570 328 K N 0.187 120.661 120.400 0.123 0.000 2.166 328 K HA 0.015 4.335 4.320 0.000 0.000 0.201 328 K C 1.891 178.514 176.600 0.037 0.000 1.052 328 K CA 0.825 57.173 56.287 0.101 0.000 0.969 328 K CB -0.085 32.473 32.500 0.097 0.000 0.761 328 K HN 0.299 nan 8.250 nan 0.000 0.459 329 V N 2.131 122.057 119.914 0.021 0.000 2.323 329 V HA -0.192 3.928 4.120 0.000 0.000 0.244 329 V C 2.049 178.127 176.094 -0.026 0.000 1.041 329 V CA 1.580 63.897 62.300 0.028 0.000 1.025 329 V CB -0.379 31.476 31.823 0.052 0.000 0.656 329 V HN 0.292 nan 8.190 nan 0.000 0.451 330 E N 0.581 120.640 120.200 -0.235 0.000 2.037 330 E HA -0.273 4.077 4.350 0.000 0.000 0.214 330 E C 2.354 178.832 176.600 -0.204 0.000 1.041 330 E CA 2.094 58.122 56.400 -0.621 0.000 0.872 330 E CB -0.415 28.909 29.700 -0.627 0.000 0.785 330 E HN 0.501 nan 8.360 nan 0.000 0.476 331 S N 0.708 116.333 115.700 -0.125 0.000 2.419 331 S HA -0.160 4.311 4.470 0.000 0.000 0.235 331 S C 1.802 176.465 174.600 0.105 0.000 1.019 331 S CA 0.720 58.926 58.200 0.010 0.000 0.982 331 S CB -0.133 63.053 63.200 -0.024 0.000 0.789 331 S HN 0.145 nan 8.310 nan 0.000 0.490 332 L N 0.790 122.043 121.223 0.050 0.000 2.509 332 L HA 0.316 4.656 4.340 0.000 0.000 0.222 332 L C 2.025 178.959 176.870 0.108 0.000 1.123 332 L CA 0.678 55.537 54.840 0.032 0.000 0.856 332 L CB -0.628 41.435 42.059 0.007 0.000 0.985 332 L HN 0.200 nan 8.230 nan 0.000 0.456 333 A N -0.541 122.385 122.820 0.177 0.000 1.840 333 A HA -0.194 4.126 4.320 0.000 0.000 0.214 333 A C 2.232 179.919 177.584 0.172 0.000 1.198 333 A CA 1.877 54.084 52.037 0.283 0.000 0.608 333 A CB -0.549 18.828 19.000 0.627 0.000 0.839 333 A HN 0.386 nan 8.150 nan 0.000 0.443 334 M N -1.373 118.346 119.600 0.198 0.000 2.088 334 M HA -0.196 4.284 4.480 0.000 0.000 0.256 334 M C 2.006 178.226 176.300 -0.133 0.000 1.071 334 M CA 2.471 57.842 55.300 0.118 0.000 1.097 334 M CB -0.568 32.151 32.600 0.197 0.000 1.315 334 M HN 0.610 nan 8.290 nan 0.000 0.406 335 F N 0.053 119.609 119.950 -0.657 0.000 2.154 335 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 335 F C 1.667 177.076 175.800 -0.651 0.000 1.087 335 F CA 1.622 58.848 58.000 -1.290 0.000 1.274 335 F CB -0.225 38.044 39.000 -1.218 0.000 1.009 335 F HN 0.058 nan 8.300 nan 0.000 0.485 336 L N 0.072 121.045 121.223 -0.416 0.000 2.072 336 L HA -0.033 4.307 4.340 0.000 0.000 0.205 336 L C 2.835 179.479 176.870 -0.377 0.000 1.079 336 L CA 1.178 55.743 54.840 -0.457 0.000 0.752 336 L CB -1.573 40.377 42.059 -0.182 0.000 0.906 336 L HN 0.394 nan 8.230 nan 0.000 0.436 337 G N -0.205 108.481 108.800 -0.191 0.000 2.545 337 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 337 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 337 G C 1.281 176.093 174.900 -0.148 0.000 1.218 337 G CA 0.986 46.035 45.100 -0.085 0.000 0.787 337 G HN 0.320 nan 8.290 nan 0.000 0.571 338 E N -0.047 120.046 120.200 -0.178 0.000 2.063 338 E HA -0.213 4.137 4.350 0.000 0.000 0.221 338 E C 2.536 178.895 176.600 -0.401 0.000 1.052 338 E CA 1.688 57.921 56.400 -0.279 0.000 0.891 338 E CB -0.430 29.122 29.700 -0.247 0.000 0.792 338 E HN 0.367 nan 8.360 nan 0.000 0.482 339 L N 0.803 121.674 121.223 -0.587 0.000 2.283 339 L HA -0.283 4.057 4.340 0.000 0.000 0.217 339 L C 2.549 179.076 176.870 -0.572 0.000 1.104 339 L CA 1.426 55.909 54.840 -0.595 0.000 0.772 339 L CB -0.662 40.953 42.059 -0.741 0.000 0.899 339 L HN 0.250 nan 8.230 nan 0.000 0.439 340 S N -0.107 115.227 115.700 -0.610 0.000 2.368 340 S HA -0.136 4.334 4.470 0.000 0.000 0.224 340 S C 1.961 176.373 174.600 -0.314 0.000 1.029 340 S CA 0.779 58.542 58.200 -0.728 0.000 0.988 340 S CB -0.642 62.154 63.200 -0.674 0.000 0.838 340 S HN 0.420 nan 8.310 nan 0.000 0.462 341 L N 0.988 122.072 121.223 -0.232 0.000 2.089 341 L HA -0.143 4.197 4.340 0.000 0.000 0.213 341 L C 2.646 179.457 176.870 -0.098 0.000 1.079 341 L CA 1.286 56.037 54.840 -0.149 0.000 0.758 341 L CB -0.834 41.086 42.059 -0.232 0.000 0.891 341 L HN 0.350 nan 8.230 nan 0.000 0.433 342 I N -0.721 119.762 120.570 -0.144 0.000 2.315 342 I HA -0.172 3.998 4.170 0.000 0.000 0.248 342 I C 0.557 176.676 176.117 0.003 0.000 1.117 342 I CA 1.352 62.606 61.300 -0.076 0.000 1.404 342 I CB -0.537 37.372 38.000 -0.152 0.000 1.071 342 I HN 0.248 nan 8.210 nan 0.000 0.419 343 D N 1.061 121.459 120.400 -0.004 0.000 2.454 343 D HA 0.356 4.996 4.640 0.000 0.000 0.225 343 D C 0.884 177.311 176.300 0.212 0.000 1.081 343 D CA 0.038 54.117 54.000 0.132 0.000 0.864 343 D CB 2.107 43.014 40.800 0.179 0.000 1.040 343 D HN 0.025 nan 8.370 nan 0.000 0.517 344 A N 2.881 125.776 122.820 0.125 0.000 1.821 344 A HA -0.143 4.177 4.320 0.000 0.000 0.215 344 A C 1.051 178.684 177.584 0.082 0.000 1.214 344 A CA 0.945 53.032 52.037 0.083 0.000 0.608 344 A CB -0.252 18.734 19.000 -0.022 0.000 0.862 344 A HN 0.487 nan 8.150 nan 0.000 0.448 345 D N 0.345 120.762 120.400 0.030 0.000 2.346 345 D HA 0.245 4.885 4.640 0.000 0.000 0.260 345 D C -1.984 174.348 176.300 0.053 0.000 1.252 345 D CA -1.521 52.481 54.000 0.005 0.000 0.895 345 D CB 0.963 41.749 40.800 -0.022 0.000 1.097 345 D HN 0.163 nan 8.370 nan 0.000 0.489 346 P HA 0.109 nan 4.420 nan 0.000 0.290 346 P C 0.005 177.220 177.300 -0.140 0.000 1.519 346 P CA -0.110 62.909 63.100 -0.135 0.000 1.189 346 P CB -0.107 31.488 31.700 -0.175 0.000 1.569 347 Y N -0.675 119.715 120.300 0.150 0.000 2.529 347 Y HA 0.107 4.657 4.550 -0.000 0.000 0.290 347 Y C 1.925 177.918 175.900 0.155 0.000 1.177 347 Y CA 0.091 58.319 58.100 0.215 0.000 1.305 347 Y CB -0.285 38.219 38.460 0.073 0.000 1.047 347 Y HN -0.082 nan 8.280 nan 0.000 0.522 348 L N 1.107 122.429 121.223 0.164 0.000 2.554 348 L HA -0.025 4.315 4.340 0.000 0.000 0.226 348 L C 2.015 178.890 176.870 0.008 0.000 1.137 348 L CA 1.093 55.987 54.840 0.091 0.000 0.863 348 L CB -0.322 41.764 42.059 0.044 0.000 0.985 348 L HN 0.182 nan 8.230 nan 0.000 0.451 349 K N -2.290 118.057 120.400 -0.087 0.000 2.374 349 K HA 0.038 4.358 4.320 0.000 0.000 0.196 349 K C -0.686 175.650 176.600 -0.439 0.000 1.023 349 K CA -0.116 56.004 56.287 -0.279 0.000 1.103 349 K CB 0.025 32.287 32.500 -0.396 0.000 0.848 349 K HN 0.115 nan 8.250 nan 0.000 0.528 350 Y N 1.569 121.843 120.300 -0.043 0.000 2.352 350 Y HA 0.337 4.887 4.550 -0.000 0.000 0.339 350 Y C 0.340 176.225 175.900 -0.025 0.000 0.992 350 Y CA -1.230 56.841 58.100 -0.049 0.000 1.100 350 Y CB 1.327 39.756 38.460 -0.053 0.000 1.192 350 Y HN -0.179 nan 8.280 nan 0.000 0.458 351 L N 5.092 126.363 121.223 0.080 0.000 2.492 351 L HA 0.009 4.349 4.340 0.000 0.000 0.280 351 L C -1.365 175.520 176.870 0.025 0.000 1.240 351 L CA -1.181 53.680 54.840 0.036 0.000 0.831 351 L CB 0.442 42.503 42.059 0.002 0.000 1.100 351 L HN 0.485 nan 8.230 nan 0.000 0.505 352 P HA -0.174 nan 4.420 nan 0.000 0.217 352 P C 1.451 178.656 177.300 -0.158 0.000 1.148 352 P CA 1.380 64.468 63.100 -0.020 0.000 0.828 352 P CB 0.142 31.875 31.700 0.055 0.000 0.783 353 S N -1.737 113.741 115.700 -0.371 0.000 2.402 353 S HA -0.073 4.397 4.470 0.000 0.000 0.229 353 S C 1.877 176.440 174.600 -0.062 0.000 1.021 353 S CA 1.112 59.008 58.200 -0.507 0.000 0.974 353 S CB -1.408 61.495 63.200 -0.496 0.000 0.800 353 S HN -0.003 nan 8.310 nan 0.000 0.484 354 V N 1.455 121.276 119.914 -0.154 0.000 3.354 354 V HA 0.181 4.301 4.120 0.000 0.000 0.258 354 V C 2.127 178.134 176.094 -0.145 0.000 1.159 354 V CA 0.410 62.545 62.300 -0.276 0.000 1.125 354 V CB -0.391 31.249 31.823 -0.305 0.000 0.774 354 V HN 0.468 nan 8.190 nan 0.000 0.464 355 I N 0.512 121.051 120.570 -0.052 0.000 2.233 355 I HA -0.141 4.029 4.170 0.000 0.000 0.243 355 I C 2.637 178.761 176.117 0.012 0.000 1.093 355 I CA 1.616 62.906 61.300 -0.018 0.000 1.380 355 I CB -0.858 37.163 38.000 0.034 0.000 1.067 355 I HN 0.333 nan 8.210 nan 0.000 0.413 356 A N 1.435 124.281 122.820 0.042 0.000 1.825 356 A HA -0.057 4.263 4.320 0.000 0.000 0.214 356 A C 2.480 180.270 177.584 0.343 0.000 1.206 356 A CA 1.779 53.886 52.037 0.117 0.000 0.609 356 A CB -1.568 17.409 19.000 -0.037 0.000 0.851 356 A HN 0.387 nan 8.150 nan 0.000 0.445 357 G N -0.201 108.928 108.800 0.547 0.000 2.703 357 G HA2 -0.232 3.728 3.960 0.000 0.000 0.222 357 G HA3 -0.232 3.728 3.960 0.000 0.000 0.222 357 G C 1.790 176.791 174.900 0.168 0.000 1.183 357 G CA 2.813 48.212 45.100 0.498 0.000 0.775 357 G HN 1.046 nan 8.290 nan 0.000 0.615 358 A N 1.188 123.974 122.820 -0.057 0.000 1.836 358 A HA 0.099 4.419 4.320 0.000 0.000 0.215 358 A C 2.964 180.623 177.584 0.125 0.000 1.214 358 A CA 3.294 55.303 52.037 -0.046 0.000 0.636 358 A CB -1.424 17.501 19.000 -0.126 0.000 0.847 358 A HN 1.440 nan 8.150 nan 0.000 0.451 359 A N -1.330 121.557 122.820 0.112 0.000 1.923 359 A HA -0.293 4.027 4.320 0.000 0.000 0.222 359 A C 2.096 179.854 177.584 0.289 0.000 1.258 359 A CA 2.576 54.700 52.037 0.145 0.000 0.670 359 A CB -1.100 17.967 19.000 0.112 0.000 0.834 359 A HN 1.005 nan 8.150 nan 0.000 0.470 360 F N 0.246 120.356 119.950 0.265 0.000 2.095 360 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 360 F C 2.206 178.215 175.800 0.348 0.000 1.104 360 F CA 2.301 60.532 58.000 0.386 0.000 1.232 360 F CB -1.019 38.300 39.000 0.532 0.000 0.987 360 F HN 0.588 nan 8.300 nan 0.000 0.475 361 H N -0.115 119.041 119.070 0.145 0.000 2.270 361 H HA -0.173 4.383 4.556 0.000 0.000 0.299 361 H C 2.091 177.456 175.328 0.062 0.000 1.077 361 H CA 2.326 58.395 56.048 0.035 0.000 1.294 361 H CB -0.930 28.901 29.762 0.115 0.000 1.371 361 H HN 0.252 nan 8.280 nan 0.000 0.491 362 L N 0.463 121.553 121.223 -0.221 0.000 2.351 362 L HA -0.111 4.229 4.340 0.000 0.000 0.220 362 L C 2.208 179.050 176.870 -0.046 0.000 1.127 362 L CA 1.727 56.454 54.840 -0.188 0.000 0.786 362 L CB -1.155 40.913 42.059 0.015 0.000 0.914 362 L HN 0.539 nan 8.230 nan 0.000 0.443 363 A N -1.105 121.715 122.820 -0.001 0.000 1.843 363 A HA -0.090 4.230 4.320 0.000 0.000 0.213 363 A C 2.118 179.696 177.584 -0.011 0.000 1.202 363 A CA 1.360 53.426 52.037 0.049 0.000 0.607 363 A CB -0.921 18.151 19.000 0.121 0.000 0.847 363 A HN 0.346 nan 8.150 nan 0.000 0.445 364 L N -1.349 119.804 121.223 -0.118 0.000 1.971 364 L HA -0.196 4.144 4.340 0.000 0.000 0.215 364 L C 2.214 179.066 176.870 -0.030 0.000 1.072 364 L CA 2.207 56.972 54.840 -0.124 0.000 0.758 364 L CB -1.027 40.870 42.059 -0.270 0.000 0.889 364 L HN 0.560 nan 8.230 nan 0.000 0.433 365 Y N -0.161 120.030 120.300 -0.182 0.000 1.857 365 Y HA -0.491 4.059 4.550 0.000 0.000 0.218 365 Y C 2.670 178.519 175.900 -0.085 0.000 1.057 365 Y CA 2.593 60.611 58.100 -0.137 0.000 1.006 365 Y CB -0.821 37.496 38.460 -0.239 0.000 0.886 365 Y HN 0.213 nan 8.280 nan 0.000 0.527 366 T N -0.433 114.234 114.554 0.188 0.000 2.656 366 T HA -0.340 4.010 4.350 0.000 0.000 0.262 366 T C 1.675 176.422 174.700 0.079 0.000 1.070 366 T CA 2.401 64.556 62.100 0.092 0.000 1.160 366 T CB -0.898 68.013 68.868 0.071 0.000 0.855 366 T HN 0.267 nan 8.240 nan 0.000 0.456 367 V N 0.624 120.577 119.914 0.064 0.000 2.239 367 V HA -0.034 4.086 4.120 0.000 0.000 0.242 367 V C 2.021 178.135 176.094 0.033 0.000 1.038 367 V CA 1.930 64.256 62.300 0.044 0.000 1.002 367 V CB -0.665 31.182 31.823 0.040 0.000 0.641 367 V HN 0.742 nan 8.190 nan 0.000 0.449 368 T N -2.406 112.159 114.554 0.019 0.000 3.516 368 T HA 0.454 4.804 4.350 0.000 0.000 0.245 368 T C 1.113 175.789 174.700 -0.040 0.000 1.077 368 T CA 0.359 62.459 62.100 -0.001 0.000 1.222 368 T CB 0.129 68.996 68.868 -0.001 0.000 1.045 368 T HN 0.883 nan 8.240 nan 0.000 0.585 369 G N 1.746 110.524 108.800 -0.037 0.000 2.327 369 G HA2 -0.325 3.635 3.960 0.000 0.000 0.297 369 G HA3 -0.325 3.635 3.960 0.000 0.000 0.297 369 G C 0.170 174.842 174.900 -0.379 0.000 0.994 369 G CA 1.129 46.114 45.100 -0.191 0.000 0.735 369 G HN 0.741 nan 8.290 nan 0.000 0.518 370 Q N -0.745 118.919 119.800 -0.227 0.000 2.316 370 Q HA 0.645 4.985 4.340 0.000 0.000 0.215 370 Q C 0.129 176.026 176.000 -0.170 0.000 1.020 370 Q CA -0.023 55.675 55.803 -0.176 0.000 0.970 370 Q CB 0.988 29.679 28.738 -0.078 0.000 1.187 370 Q HN 0.275 nan 8.270 nan 0.000 0.546 371 S N -1.002 114.693 115.700 -0.009 0.000 2.661 371 S HA 0.223 4.693 4.470 0.000 0.000 0.285 371 S C -1.495 173.288 174.600 0.306 0.000 1.138 371 S CA -0.805 57.557 58.200 0.271 0.000 0.855 371 S CB 0.757 64.112 63.200 0.260 0.000 1.136 371 S HN 0.728 nan 8.310 nan 0.000 0.484 372 W N 3.695 125.116 121.300 0.202 0.000 2.965 372 W HA -0.102 4.558 4.660 0.000 0.000 0.409 372 W C -2.516 174.028 176.519 0.041 0.000 0.715 372 W CA -0.666 56.704 57.345 0.041 0.000 0.775 372 W CB -0.616 28.771 29.460 -0.122 0.000 1.179 372 W HN 0.310 nan 8.180 nan 0.000 0.714 373 P HA -0.143 nan 4.420 nan 0.000 0.267 373 P C 0.946 178.113 177.300 -0.223 0.000 1.201 373 P CA 0.605 63.659 63.100 -0.077 0.000 0.775 373 P CB 0.566 32.295 31.700 0.048 0.000 0.854 374 E N 0.810 120.941 120.200 -0.114 0.000 2.017 374 E HA -0.182 4.168 4.350 0.000 0.000 0.193 374 E C 1.989 178.508 176.600 -0.135 0.000 0.997 374 E CA 1.933 58.260 56.400 -0.122 0.000 0.804 374 E CB -0.311 29.354 29.700 -0.058 0.000 0.757 374 E HN 0.565 nan 8.360 nan 0.000 0.448 375 S N 1.248 116.911 115.700 -0.062 0.000 2.400 375 S HA -0.230 4.240 4.470 0.000 0.000 0.234 375 S C 2.048 176.649 174.600 0.002 0.000 1.049 375 S CA 1.101 59.295 58.200 -0.009 0.000 1.039 375 S CB -0.676 62.543 63.200 0.031 0.000 0.856 375 S HN 0.249 nan 8.310 nan 0.000 0.465 376 L N 0.836 121.976 121.223 -0.139 0.000 2.275 376 L HA -0.014 4.326 4.340 0.000 0.000 0.215 376 L C 2.185 178.686 176.870 -0.615 0.000 1.119 376 L CA 0.780 55.288 54.840 -0.554 0.000 0.790 376 L CB -0.380 41.097 42.059 -0.971 0.000 0.919 376 L HN 0.405 nan 8.230 nan 0.000 0.443 377 I N -0.916 119.367 120.570 -0.478 0.000 2.353 377 I HA -0.215 3.955 4.170 0.000 0.000 0.248 377 I C 2.425 178.449 176.117 -0.154 0.000 1.119 377 I CA 1.028 62.162 61.300 -0.276 0.000 1.417 377 I CB -1.029 36.865 38.000 -0.178 0.000 1.078 377 I HN 0.307 nan 8.210 nan 0.000 0.421 378 R N 1.394 121.818 120.500 -0.126 0.000 2.091 378 R HA -0.191 4.149 4.340 0.000 0.000 0.238 378 R C 2.256 178.510 176.300 -0.077 0.000 1.136 378 R CA 1.466 57.520 56.100 -0.076 0.000 0.959 378 R CB -0.337 29.929 30.300 -0.055 0.000 0.856 378 R HN 0.307 nan 8.270 nan 0.000 0.437 379 K N 0.316 120.652 120.400 -0.106 0.000 1.974 379 K HA -0.116 4.204 4.320 0.000 0.000 0.211 379 K C 2.397 178.908 176.600 -0.149 0.000 1.039 379 K CA 2.042 58.237 56.287 -0.154 0.000 0.947 379 K CB -0.305 32.050 32.500 -0.241 0.000 0.735 379 K HN 0.199 nan 8.250 nan 0.000 0.441 380 T N -2.391 112.048 114.554 -0.192 0.000 2.857 380 T HA 0.044 4.394 4.350 0.000 0.000 0.266 380 T C 1.296 175.826 174.700 -0.284 0.000 1.048 380 T CA 1.136 63.125 62.100 -0.185 0.000 1.139 380 T CB -0.516 68.268 68.868 -0.140 0.000 0.874 380 T HN 0.517 nan 8.240 nan 0.000 0.455 381 G N 0.758 109.471 108.800 -0.146 0.000 2.246 381 G HA2 -0.203 3.757 3.960 0.000 0.000 0.273 381 G HA3 -0.203 3.757 3.960 0.000 0.000 0.273 381 G C -0.360 174.573 174.900 0.054 0.000 1.055 381 G CA 0.246 45.312 45.100 -0.056 0.000 0.851 381 G HN 0.630 nan 8.290 nan 0.000 0.500 382 Y N 0.554 121.019 120.300 0.275 0.000 2.360 382 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 382 Y C 1.002 177.299 175.900 0.662 0.000 1.039 382 Y CA -0.753 57.578 58.100 0.385 0.000 1.109 382 Y CB 2.026 40.756 38.460 0.449 0.000 1.201 382 Y HN 0.405 nan 8.280 nan 0.000 0.458 383 T N -0.363 114.510 114.554 0.532 0.000 2.906 383 T HA 0.283 4.633 4.350 0.000 0.000 0.295 383 T C 0.411 175.122 174.700 0.018 0.000 1.061 383 T CA -0.906 61.464 62.100 0.450 0.000 1.000 383 T CB 1.300 70.332 68.868 0.272 0.000 1.103 383 T HN 0.283 nan 8.240 nan 0.000 0.486 384 L N 0.717 121.898 121.223 -0.071 0.000 2.456 384 L HA -0.069 4.271 4.340 0.000 0.000 0.225 384 L C 2.273 179.045 176.870 -0.163 0.000 1.142 384 L CA 1.524 56.205 54.840 -0.264 0.000 0.796 384 L CB -1.331 40.618 42.059 -0.184 0.000 0.920 384 L HN 0.878 nan 8.230 nan 0.000 0.446 385 E N -1.178 118.980 120.200 -0.070 0.000 2.170 385 E HA -0.103 4.247 4.350 0.000 0.000 0.191 385 E C 2.155 178.720 176.600 -0.059 0.000 0.981 385 E CA 0.939 57.312 56.400 -0.046 0.000 0.830 385 E CB 0.381 30.079 29.700 -0.002 0.000 0.775 385 E HN 0.625 nan 8.360 nan 0.000 0.470 386 S N 0.807 116.471 115.700 -0.060 0.000 2.371 386 S HA -0.066 4.404 4.470 0.000 0.000 0.224 386 S C 2.155 176.638 174.600 -0.195 0.000 1.029 386 S CA 0.462 58.614 58.200 -0.079 0.000 0.978 386 S CB -0.507 62.695 63.200 0.005 0.000 0.833 386 S HN 0.192 nan 8.310 nan 0.000 0.466 387 L N 1.349 122.381 121.223 -0.317 0.000 2.046 387 L HA -0.080 4.261 4.340 0.000 0.000 0.208 387 L C 2.848 179.563 176.870 -0.258 0.000 1.077 387 L CA 1.510 56.110 54.840 -0.400 0.000 0.747 387 L CB -0.712 40.966 42.059 -0.635 0.000 0.896 387 L HN 0.382 nan 8.230 nan 0.000 0.432 388 K N 0.336 120.617 120.400 -0.198 0.000 2.030 388 K HA -0.228 4.092 4.320 0.000 0.000 0.222 388 K C -0.352 176.193 176.600 -0.091 0.000 1.056 388 K CA 2.513 58.725 56.287 -0.125 0.000 0.957 388 K CB -0.994 31.455 32.500 -0.085 0.000 0.727 388 K HN 0.191 nan 8.250 nan 0.000 0.452 389 P HA -0.225 nan 4.420 nan 0.000 0.216 389 P C 1.678 178.950 177.300 -0.047 0.000 1.154 389 P CA 1.415 64.518 63.100 0.006 0.000 0.865 389 P CB -0.266 31.484 31.700 0.082 0.000 0.789 390 C N -1.009 118.167 119.300 -0.207 0.000 2.466 390 C HA -0.032 4.428 4.460 0.000 0.000 0.278 390 C C 2.675 177.476 174.990 -0.315 0.000 1.288 390 C CA 0.263 58.881 59.018 -0.667 0.000 1.722 390 C CB -2.017 25.129 27.740 -0.989 0.000 2.017 390 C HN 0.070 nan 8.230 nan 0.000 0.488 391 L N 0.916 122.024 121.223 -0.191 0.000 2.013 391 L HA -0.130 4.210 4.340 0.000 0.000 0.212 391 L C 2.428 179.299 176.870 0.001 0.000 1.073 391 L CA 2.138 56.936 54.840 -0.071 0.000 0.753 391 L CB -1.168 40.851 42.059 -0.066 0.000 0.890 391 L HN 0.299 nan 8.230 nan 0.000 0.432 392 M N -1.146 118.444 119.600 -0.017 0.000 2.159 392 M HA -0.184 4.296 4.480 0.000 0.000 0.263 392 M C 1.908 178.237 176.300 0.048 0.000 1.063 392 M CA 1.308 56.629 55.300 0.036 0.000 1.110 392 M CB -1.258 31.348 32.600 0.010 0.000 1.374 392 M HN 0.225 nan 8.290 nan 0.000 0.411 393 D N -0.056 120.330 120.400 -0.023 0.000 2.149 393 D HA -0.068 4.572 4.640 0.000 0.000 0.201 393 D C 2.047 178.413 176.300 0.110 0.000 0.972 393 D CA 0.784 54.762 54.000 -0.037 0.000 0.835 393 D CB 0.070 40.733 40.800 -0.229 0.000 0.966 393 D HN 0.200 nan 8.370 nan 0.000 0.476 394 L N 0.325 121.627 121.223 0.133 0.000 2.109 394 L HA -0.101 4.239 4.340 0.000 0.000 0.207 394 L C 2.222 179.197 176.870 0.176 0.000 1.086 394 L CA 1.489 56.445 54.840 0.194 0.000 0.760 394 L CB -0.575 41.546 42.059 0.103 0.000 0.910 394 L HN 0.039 nan 8.230 nan 0.000 0.437 395 H N -0.441 118.675 119.070 0.075 0.000 2.251 395 H HA -0.209 4.347 4.556 0.000 0.000 0.294 395 H C 2.054 177.447 175.328 0.108 0.000 1.078 395 H CA 2.299 58.399 56.048 0.088 0.000 1.246 395 H CB -0.174 29.602 29.762 0.023 0.000 1.358 395 H HN 0.313 nan 8.280 nan 0.000 0.488 396 Q N -0.414 119.309 119.800 -0.129 0.000 2.197 396 Q HA -0.118 4.222 4.340 0.000 0.000 0.207 396 Q C 2.284 178.271 176.000 -0.023 0.000 0.984 396 Q CA 1.963 57.675 55.803 -0.151 0.000 0.869 396 Q CB -0.698 28.015 28.738 -0.043 0.000 0.906 396 Q HN 0.601 nan 8.270 nan 0.000 0.426 397 T N -0.071 114.518 114.554 0.059 0.000 2.985 397 T HA -0.067 4.283 4.350 0.000 0.000 0.266 397 T C 1.370 176.115 174.700 0.074 0.000 1.076 397 T CA 0.439 62.571 62.100 0.053 0.000 1.135 397 T CB -0.184 68.696 68.868 0.019 0.000 0.890 397 T HN 0.207 nan 8.240 nan 0.000 0.480 398 Y N 1.530 121.811 120.300 -0.032 0.000 2.395 398 Y HA 0.230 4.780 4.550 -0.000 0.000 0.293 398 Y C 1.795 177.691 175.900 -0.007 0.000 1.123 398 Y CA -0.217 57.901 58.100 0.031 0.000 1.227 398 Y CB -0.476 38.035 38.460 0.086 0.000 1.012 398 Y HN 0.186 nan 8.280 nan 0.000 0.552 399 L N -0.797 120.449 121.223 0.038 0.000 2.102 399 L HA -0.140 4.200 4.340 0.000 0.000 0.202 399 L C 1.942 178.812 176.870 -0.000 0.000 1.076 399 L CA 1.233 56.029 54.840 -0.073 0.000 0.761 399 L CB -0.336 41.593 42.059 -0.217 0.000 0.921 399 L HN -0.067 nan 8.230 nan 0.000 0.444 400 K N 0.109 120.527 120.400 0.030 0.000 2.418 400 K HA 0.098 4.418 4.320 0.000 0.000 0.195 400 K C 2.070 178.734 176.600 0.106 0.000 1.035 400 K CA 0.576 56.899 56.287 0.061 0.000 1.003 400 K CB 0.019 32.564 32.500 0.074 0.000 0.793 400 K HN 0.195 nan 8.250 nan 0.000 0.494 401 A N 2.927 125.814 122.820 0.112 0.000 1.869 401 A HA -0.170 4.150 4.320 0.000 0.000 0.218 401 A C -0.519 177.143 177.584 0.130 0.000 1.203 401 A CA 1.625 53.728 52.037 0.111 0.000 0.638 401 A CB -1.684 17.409 19.000 0.156 0.000 0.831 401 A HN 0.161 nan 8.150 nan 0.000 0.450 402 P HA -0.187 nan 4.420 nan 0.000 0.218 402 P C 0.628 177.981 177.300 0.089 0.000 1.147 402 P CA 1.767 64.924 63.100 0.096 0.000 0.827 402 P CB -0.132 31.610 31.700 0.071 0.000 0.778 403 Q N -2.863 116.994 119.800 0.095 0.000 2.247 403 Q HA 0.069 4.409 4.340 0.000 0.000 0.211 403 Q C 0.860 176.915 176.000 0.091 0.000 0.861 403 Q CA -0.017 55.830 55.803 0.074 0.000 0.949 403 Q CB -0.317 28.449 28.738 0.047 0.000 1.115 403 Q HN 0.401 nan 8.270 nan 0.000 0.507 404 H N -0.132 118.954 119.070 0.025 0.000 2.610 404 H HA 0.312 4.868 4.556 0.000 0.000 0.336 404 H C 0.811 176.152 175.328 0.021 0.000 1.087 404 H CA 0.380 56.439 56.048 0.020 0.000 1.405 404 H CB 1.433 31.203 29.762 0.014 0.000 1.460 404 H HN 0.178 nan 8.280 nan 0.000 0.538 405 A N 4.568 127.332 122.820 -0.095 0.000 1.986 405 A HA -0.189 4.131 4.320 0.000 0.000 0.220 405 A C 0.865 178.556 177.584 0.178 0.000 1.171 405 A CA 1.264 53.309 52.037 0.014 0.000 0.640 405 A CB -0.072 18.867 19.000 -0.101 0.000 0.811 405 A HN 0.653 nan 8.150 nan 0.000 0.451 406 Q N -1.005 119.057 119.800 0.437 0.000 2.325 406 Q HA 0.510 4.850 4.340 0.000 0.000 0.262 406 Q C 0.034 176.113 176.000 0.131 0.000 0.968 406 Q CA -0.147 55.801 55.803 0.241 0.000 0.877 406 Q CB 1.663 30.532 28.738 0.219 0.000 1.253 406 Q HN 0.297 nan 8.270 nan 0.000 0.448 407 Q N 0.192 120.049 119.800 0.094 0.000 2.113 407 Q HA 0.144 4.484 4.340 0.000 0.000 0.225 407 Q C 0.546 176.593 176.000 0.078 0.000 0.786 407 Q CA 0.249 56.101 55.803 0.081 0.000 0.989 407 Q CB 0.994 29.788 28.738 0.093 0.000 1.174 407 Q HN 0.674 nan 8.270 nan 0.000 0.470 408 S N -0.267 115.473 115.700 0.067 0.000 2.453 408 S HA 0.021 4.491 4.470 0.000 0.000 0.231 408 S C 1.877 176.538 174.600 0.102 0.000 1.005 408 S CA 0.525 58.768 58.200 0.073 0.000 0.949 408 S CB -0.093 63.139 63.200 0.054 0.000 0.774 408 S HN 0.278 nan 8.310 nan 0.000 0.510 409 I N 1.268 121.890 120.570 0.087 0.000 2.286 409 I HA -0.067 4.104 4.170 0.000 0.000 0.245 409 I C 2.914 179.234 176.117 0.339 0.000 1.104 409 I CA 0.872 62.270 61.300 0.163 0.000 1.397 409 I CB -0.263 37.698 38.000 -0.065 0.000 1.072 409 I HN 0.155 nan 8.210 nan 0.000 0.417 410 R N 1.084 121.735 120.500 0.251 0.000 2.080 410 R HA -0.141 4.199 4.340 0.000 0.000 0.236 410 R C 1.921 178.398 176.300 0.295 0.000 1.137 410 R CA 1.392 57.706 56.100 0.356 0.000 0.943 410 R CB -0.132 30.320 30.300 0.253 0.000 0.846 410 R HN 0.335 nan 8.270 nan 0.000 0.431 411 E N 0.330 120.648 120.200 0.198 0.000 2.516 411 E HA -0.144 4.206 4.350 0.000 0.000 0.199 411 E C 1.222 177.896 176.600 0.123 0.000 1.069 411 E CA 0.538 57.021 56.400 0.139 0.000 0.876 411 E CB 0.196 29.953 29.700 0.094 0.000 0.843 411 E HN 0.345 nan 8.360 nan 0.000 0.530 412 K N 0.133 120.639 120.400 0.176 0.000 2.313 412 K HA 0.014 4.334 4.320 0.000 0.000 0.197 412 K C 0.437 177.075 176.600 0.063 0.000 1.061 412 K CA 0.064 56.402 56.287 0.085 0.000 0.980 412 K CB 0.337 32.882 32.500 0.075 0.000 0.888 412 K HN 0.006 nan 8.250 nan 0.000 0.502 413 Y N 1.593 122.026 120.300 0.222 0.000 2.740 413 Y HA 0.166 4.716 4.550 -0.000 0.000 0.356 413 Y C 0.967 176.944 175.900 0.130 0.000 1.101 413 Y CA 0.205 58.454 58.100 0.247 0.000 1.477 413 Y CB 0.451 39.108 38.460 0.328 0.000 1.296 413 Y HN -0.048 nan 8.280 nan 0.000 0.507 414 K N -0.345 120.154 120.400 0.165 0.000 2.380 414 K HA 0.045 4.365 4.320 0.000 0.000 0.198 414 K C 0.656 177.286 176.600 0.049 0.000 1.070 414 K CA -0.065 56.281 56.287 0.097 0.000 1.040 414 K CB 0.402 32.948 32.500 0.076 0.000 0.903 414 K HN 0.287 nan 8.250 nan 0.000 0.549 415 N N 1.040 119.740 118.700 0.001 0.000 2.408 415 N HA -0.043 4.697 4.740 0.000 0.000 0.260 415 N C 0.932 176.427 175.510 -0.024 0.000 1.242 415 N CA 0.569 53.584 53.050 -0.059 0.000 0.959 415 N CB 1.557 39.945 38.487 -0.164 0.000 1.201 415 N HN -0.062 nan 8.380 nan 0.000 0.511 416 S N 1.245 116.925 115.700 -0.033 0.000 2.402 416 S HA -0.121 4.349 4.470 0.000 0.000 0.229 416 S C 1.646 176.300 174.600 0.091 0.000 1.021 416 S CA 0.899 59.109 58.200 0.017 0.000 0.974 416 S CB -0.216 62.971 63.200 -0.021 0.000 0.800 416 S HN 0.707 nan 8.310 nan 0.000 0.484 417 K N -0.596 119.772 120.400 -0.053 0.000 2.211 417 K HA -0.007 4.313 4.320 0.000 0.000 0.203 417 K C 0.611 177.249 176.600 0.063 0.000 1.050 417 K CA 1.098 57.346 56.287 -0.066 0.000 0.945 417 K CB -0.093 32.208 32.500 -0.333 0.000 0.732 417 K HN 0.541 nan 8.250 nan 0.000 0.451 418 Y N -0.747 119.566 120.300 0.023 0.000 2.507 418 Y HA 0.150 4.700 4.550 -0.000 0.000 0.254 418 Y C -0.328 175.549 175.900 -0.038 0.000 1.171 418 Y CA -0.600 57.411 58.100 -0.148 0.000 1.238 418 Y CB -0.018 38.345 38.460 -0.163 0.000 1.148 418 Y HN 0.123 nan 8.280 nan 0.000 0.525 419 H N -1.733 117.412 119.070 0.124 0.000 2.969 419 H HA -0.114 4.442 4.556 -0.000 0.000 0.269 419 H C 1.636 177.007 175.328 0.072 0.000 1.230 419 H CA 0.105 56.202 56.048 0.081 0.000 1.123 419 H CB -1.957 27.853 29.762 0.079 0.000 1.289 419 H HN 0.434 nan 8.280 nan 0.000 0.364 420 G N 0.004 108.917 108.800 0.189 0.000 2.379 420 G HA2 -0.253 3.707 3.960 0.000 0.000 0.297 420 G HA3 -0.253 3.707 3.960 0.000 0.000 0.297 420 G C 1.222 176.170 174.900 0.080 0.000 1.004 420 G CA 1.420 46.591 45.100 0.118 0.000 0.921 420 G HN 1.309 nan 8.290 nan 0.000 0.511 421 V N -1.881 118.083 119.914 0.084 0.000 3.305 421 V HA 0.019 4.139 4.120 0.000 0.000 0.269 421 V C 2.454 178.403 176.094 -0.243 0.000 1.157 421 V CA 2.213 64.491 62.300 -0.037 0.000 1.157 421 V CB -0.224 31.581 31.823 -0.030 0.000 0.772 421 V HN 1.022 nan 8.190 nan 0.000 0.498 422 S N 1.098 116.662 115.700 -0.225 0.000 2.414 422 S HA 0.021 4.491 4.470 0.000 0.000 0.227 422 S C 1.801 176.349 174.600 -0.087 0.000 1.022 422 S CA 1.225 59.231 58.200 -0.324 0.000 0.958 422 S CB -0.746 62.422 63.200 -0.055 0.000 0.797 422 S HN 0.581 nan 8.310 nan 0.000 0.493 423 L N 1.347 122.556 121.223 -0.023 0.000 2.187 423 L HA 0.044 4.384 4.340 0.000 0.000 0.213 423 L C 1.135 177.997 176.870 -0.014 0.000 1.100 423 L CA 0.562 55.403 54.840 0.002 0.000 0.765 423 L CB -1.045 41.023 42.059 0.015 0.000 0.904 423 L HN 0.284 nan 8.230 nan 0.000 0.437 424 L N 0.751 121.957 121.223 -0.029 0.000 2.483 424 L HA -0.035 4.305 4.340 0.000 0.000 0.275 424 L C 0.141 176.975 176.870 -0.061 0.000 1.220 424 L CA 0.155 54.977 54.840 -0.029 0.000 0.833 424 L CB -0.084 41.967 42.059 -0.015 0.000 1.102 424 L HN 0.215 nan 8.230 nan 0.000 0.490 425 N N 2.536 121.191 118.700 -0.074 0.000 2.470 425 N HA 0.213 4.953 4.740 0.000 0.000 0.268 425 N C -2.318 173.052 175.510 -0.234 0.000 1.136 425 N CA -0.885 52.089 53.050 -0.126 0.000 0.961 425 N CB 0.482 38.921 38.487 -0.080 0.000 1.067 425 N HN 0.409 nan 8.380 nan 0.000 0.468 426 P HA 0.241 nan 4.420 nan 0.000 0.277 426 P C -2.628 174.519 177.300 -0.256 0.000 1.240 426 P CA -1.269 61.473 63.100 -0.595 0.000 0.798 426 P CB 0.092 31.304 31.700 -0.813 0.000 0.979 427 P HA 0.138 nan 4.420 nan 0.000 0.278 427 P C 0.832 178.138 177.300 0.009 0.000 1.238 427 P CA -0.287 62.759 63.100 -0.090 0.000 0.794 427 P CB 1.142 32.748 31.700 -0.155 0.000 0.955 428 E N 1.680 121.878 120.200 -0.003 0.000 2.110 428 E HA -0.078 4.272 4.350 0.000 0.000 0.193 428 E C -0.062 176.600 176.600 0.102 0.000 0.988 428 E CA 1.017 57.441 56.400 0.041 0.000 0.804 428 E CB -0.434 29.269 29.700 0.006 0.000 0.745 428 E HN 0.585 nan 8.360 nan 0.000 0.458 429 T N -1.211 113.315 114.554 -0.046 0.000 2.769 429 T HA 0.464 4.814 4.350 0.000 0.000 0.306 429 T C 0.264 174.752 174.700 -0.353 0.000 1.400 429 T CA -0.761 61.205 62.100 -0.222 0.000 1.007 429 T CB 1.163 69.960 68.868 -0.118 0.000 1.392 429 T HN 0.147 nan 8.240 nan 0.000 0.500 430 L N -1.152 119.774 121.223 -0.496 0.000 2.858 430 L HA 0.532 4.872 4.340 0.000 0.000 0.251 430 L C -0.458 176.168 176.870 -0.406 0.000 1.149 430 L CA -0.853 53.530 54.840 -0.761 0.000 0.955 430 L CB -0.985 40.565 42.059 -0.848 0.000 1.289 430 L HN 0.662 nan 8.230 nan 0.000 0.542 431 N N 1.641 120.221 118.700 -0.200 0.000 2.482 431 N HA -0.120 4.620 4.740 0.000 0.000 0.288 431 N C -0.935 174.570 175.510 -0.008 0.000 1.319 431 N CA 0.555 53.573 53.050 -0.053 0.000 0.671 431 N CB -0.655 37.847 38.487 0.025 0.000 0.911 431 N HN 0.172 nan 8.380 nan 0.000 0.531 432 L N 0.000 121.201 121.223 -0.036 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 432 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502