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 3oap_1_A DATA FIRST_RESID 228 DATA SEQUENCE EDMPVERILE AELAVEPXXX XXXXXXXXXX XXXXNDPVTN ICQAADKQLF DATA SEQUENCE TLVEWAKRIP HFSELPLDDQ VILLRAGWNE LLIASFSHRS IAVKDGILLA DATA SEQUENCE TGLHVHRNSA HSAGVGAIFD RVLTELVSKM RDMQMDKTEL GCLRAIVLFN DATA SEQUENCE PDSKGLSNPA EVEALREKVY ASLEAYCKHK YPEQPGRFAK LLLRLPALRS DATA SEQUENCE IGLKCLEHLF FFKLIGDTPI DTFLMEMLEA P 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 228 E HA 0.000 nan 4.350 nan 0.000 0.291 228 E C 0.000 176.557 176.600 -0.072 0.000 1.382 228 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 228 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 229 D N 2.775 123.166 120.400 -0.016 0.000 3.975 229 D HA -0.155 4.485 4.640 0.000 0.000 0.251 229 D C -1.292 175.076 176.300 0.113 0.000 1.046 229 D CA 0.701 54.736 54.000 0.058 0.000 1.135 229 D CB -0.217 40.657 40.800 0.123 0.000 0.911 229 D HN 0.366 nan 8.370 nan 0.000 0.415 230 M N 3.781 123.416 119.600 0.058 0.000 3.432 230 M HA 0.338 4.818 4.480 0.000 0.000 0.390 230 M C -2.727 173.598 176.300 0.042 0.000 1.811 230 M CA -1.251 54.093 55.300 0.072 0.000 0.536 230 M CB 1.424 34.042 32.600 0.030 0.000 1.681 230 M HN 0.012 nan 8.290 nan 0.000 0.462 231 P HA 0.096 nan 4.420 nan 0.000 0.271 231 P C 1.103 178.404 177.300 0.001 0.000 1.226 231 P CA -0.125 62.982 63.100 0.013 0.000 0.765 231 P CB 0.950 32.654 31.700 0.007 0.000 0.835 232 V N 1.380 121.287 119.914 -0.012 0.000 2.688 232 V HA -0.242 3.878 4.120 0.000 0.000 0.256 232 V C 1.802 177.859 176.094 -0.062 0.000 1.084 232 V CA 1.639 63.904 62.300 -0.058 0.000 1.103 232 V CB -1.496 30.246 31.823 -0.135 0.000 0.688 232 V HN 0.287 nan 8.190 nan 0.000 0.480 233 E N 0.744 120.925 120.200 -0.031 0.000 2.110 233 E HA -0.104 4.246 4.350 0.000 0.000 0.193 233 E C 2.415 179.003 176.600 -0.020 0.000 0.988 233 E CA 1.309 57.697 56.400 -0.021 0.000 0.804 233 E CB -0.334 29.362 29.700 -0.006 0.000 0.745 233 E HN 0.536 nan 8.360 nan 0.000 0.458 234 R N 0.140 120.628 120.500 -0.020 0.000 2.090 234 R HA 0.017 4.357 4.340 0.000 0.000 0.228 234 R C 2.381 178.658 176.300 -0.039 0.000 1.110 234 R CA 0.837 56.920 56.100 -0.028 0.000 0.973 234 R CB -0.453 29.830 30.300 -0.029 0.000 0.869 234 R HN 0.299 nan 8.270 nan 0.000 0.440 235 I N 0.962 121.513 120.570 -0.032 0.000 2.252 235 I HA -0.239 3.931 4.170 0.000 0.000 0.245 235 I C 2.557 178.679 176.117 0.007 0.000 1.102 235 I CA 0.898 62.184 61.300 -0.023 0.000 1.385 235 I CB -0.235 37.763 38.000 -0.004 0.000 1.064 235 I HN 0.114 nan 8.210 nan 0.000 0.414 236 L N 0.783 121.994 121.223 -0.019 0.000 2.046 236 L HA -0.225 4.116 4.340 0.000 0.000 0.208 236 L C 2.465 179.347 176.870 0.020 0.000 1.077 236 L CA 1.771 56.605 54.840 -0.010 0.000 0.747 236 L CB -0.268 41.771 42.059 -0.033 0.000 0.896 236 L HN 0.306 nan 8.230 nan 0.000 0.432 237 E N -0.155 120.050 120.200 0.009 0.000 2.110 237 E HA -0.226 4.124 4.350 0.000 0.000 0.193 237 E C 2.165 178.785 176.600 0.033 0.000 0.988 237 E CA 1.123 57.533 56.400 0.016 0.000 0.804 237 E CB -0.132 29.568 29.700 -0.000 0.000 0.745 237 E HN 0.623 nan 8.360 nan 0.000 0.458 238 A N 1.621 124.453 122.820 0.020 0.000 1.902 238 A HA -0.226 4.094 4.320 0.000 0.000 0.217 238 A C 2.018 179.745 177.584 0.239 0.000 1.181 238 A CA 1.300 53.359 52.037 0.037 0.000 0.623 238 A CB -0.291 18.593 19.000 -0.193 0.000 0.818 238 A HN 0.085 nan 8.150 nan 0.000 0.443 239 E N 0.064 120.405 120.200 0.234 0.000 2.051 239 E HA -0.134 4.216 4.350 0.000 0.000 0.192 239 E C 2.035 178.695 176.600 0.100 0.000 0.991 239 E CA 1.078 57.587 56.400 0.181 0.000 0.799 239 E CB -0.426 29.325 29.700 0.085 0.000 0.748 239 E HN 0.679 nan 8.360 nan 0.000 0.449 240 L N 0.248 121.516 121.223 0.075 0.000 2.291 240 L HA -0.048 4.292 4.340 0.000 0.000 0.214 240 L C 2.369 179.275 176.870 0.060 0.000 1.120 240 L CA 0.679 55.553 54.840 0.056 0.000 0.799 240 L CB -0.356 41.729 42.059 0.044 0.000 0.925 240 L HN 0.036 nan 8.230 nan 0.000 0.446 241 A N -0.009 122.855 122.820 0.073 0.000 2.016 241 A HA -0.063 4.257 4.320 0.000 0.000 0.217 241 A C 2.062 179.694 177.584 0.081 0.000 1.162 241 A CA 1.409 53.487 52.037 0.068 0.000 0.662 241 A CB -0.355 18.682 19.000 0.061 0.000 0.812 241 A HN 0.304 nan 8.150 nan 0.000 0.450 242 V N -3.237 116.741 119.914 0.107 0.000 3.650 242 V HA 0.325 4.445 4.120 0.000 0.000 0.271 242 V C 0.323 176.454 176.094 0.062 0.000 1.281 242 V CA 0.608 62.969 62.300 0.100 0.000 1.120 242 V CB -0.248 31.662 31.823 0.145 0.000 0.856 242 V HN 0.442 nan 8.190 nan 0.000 0.443 243 E N 1.908 122.139 120.200 0.051 0.000 2.313 243 E HA 0.457 4.807 4.350 0.000 0.000 0.280 243 E C -2.706 173.918 176.600 0.039 0.000 0.898 243 E CA -1.495 54.927 56.400 0.036 0.000 0.803 243 E CB 2.562 32.275 29.700 0.021 0.000 1.286 243 E HN 0.328 nan 8.360 nan 0.000 0.401 263 D N 5.460 125.822 120.400 -0.063 0.000 2.536 263 D HA 0.002 4.642 4.640 0.000 0.000 0.260 263 D C -1.114 175.132 176.300 -0.090 0.000 1.270 263 D CA -0.886 53.062 54.000 -0.086 0.000 0.934 263 D CB 0.977 41.714 40.800 -0.106 0.000 1.129 263 D HN 0.184 nan 8.370 nan 0.000 0.533 264 P HA -0.197 nan 4.420 nan 0.000 0.217 264 P C 1.516 178.762 177.300 -0.090 0.000 1.148 264 P CA 0.559 63.606 63.100 -0.088 0.000 0.828 264 P CB 0.279 31.910 31.700 -0.115 0.000 0.783 265 V N 0.403 120.242 119.914 -0.126 0.000 2.343 265 V HA -0.203 3.917 4.120 0.000 0.000 0.247 265 V C 2.679 178.699 176.094 -0.125 0.000 1.051 265 V CA 2.578 64.787 62.300 -0.153 0.000 1.036 265 V CB -1.891 29.717 31.823 -0.359 0.000 0.654 265 V HN 0.188 nan 8.190 nan 0.000 0.451 266 T N 0.348 114.826 114.554 -0.126 0.000 2.708 266 T HA -0.173 4.177 4.350 0.000 0.000 0.266 266 T C 1.849 176.521 174.700 -0.047 0.000 1.037 266 T CA 1.650 63.700 62.100 -0.082 0.000 1.146 266 T CB -0.397 68.427 68.868 -0.074 0.000 0.865 266 T HN 0.445 nan 8.240 nan 0.000 0.435 267 N N 1.128 119.799 118.700 -0.048 0.000 2.149 267 N HA -0.002 4.738 4.740 0.000 0.000 0.188 267 N C 1.899 177.387 175.510 -0.037 0.000 1.019 267 N CA 0.973 54.002 53.050 -0.036 0.000 0.857 267 N CB -0.365 38.100 38.487 -0.036 0.000 0.997 267 N HN 0.403 nan 8.380 nan 0.000 0.426 268 I N 0.423 120.967 120.570 -0.044 0.000 2.252 268 I HA -0.231 3.939 4.170 0.000 0.000 0.245 268 I C 2.116 178.230 176.117 -0.005 0.000 1.102 268 I CA 0.689 61.958 61.300 -0.051 0.000 1.385 268 I CB -0.177 37.795 38.000 -0.047 0.000 1.064 268 I HN 0.118 nan 8.210 nan 0.000 0.414 269 C N 0.306 119.619 119.300 0.021 0.000 2.422 269 C HA -0.140 4.320 4.460 0.000 0.000 0.279 269 C C 2.796 177.808 174.990 0.038 0.000 1.305 269 C CA 0.748 59.797 59.018 0.053 0.000 1.757 269 C CB -1.083 26.693 27.740 0.061 0.000 1.962 269 C HN 0.523 nan 8.230 nan 0.000 0.499 270 Q N 0.637 120.449 119.800 0.020 0.000 2.123 270 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 270 Q C 2.516 178.537 176.000 0.035 0.000 0.966 270 Q CA 1.562 57.382 55.803 0.028 0.000 0.845 270 Q CB -0.292 28.454 28.738 0.013 0.000 0.907 270 Q HN 0.728 nan 8.270 nan 0.000 0.439 271 A N 1.133 123.962 122.820 0.015 0.000 1.930 271 A HA -0.089 4.231 4.320 0.000 0.000 0.217 271 A C 2.274 179.882 177.584 0.040 0.000 1.175 271 A CA 1.496 53.541 52.037 0.014 0.000 0.627 271 A CB -0.662 18.320 19.000 -0.030 0.000 0.815 271 A HN 0.380 nan 8.150 nan 0.000 0.443 272 A N -0.046 122.802 122.820 0.047 0.000 1.898 272 A HA -0.172 4.149 4.320 0.000 0.000 0.216 272 A C 1.820 179.416 177.584 0.020 0.000 1.181 272 A CA 2.065 54.145 52.037 0.072 0.000 0.620 272 A CB -0.686 18.391 19.000 0.128 0.000 0.819 272 A HN 0.573 nan 8.150 nan 0.000 0.442 273 D N -0.560 119.860 120.400 0.033 0.000 2.117 273 D HA -0.196 4.444 4.640 0.000 0.000 0.197 273 D C 1.986 178.422 176.300 0.225 0.000 0.987 273 D CA 1.679 55.716 54.000 0.062 0.000 0.829 273 D CB -0.098 40.778 40.800 0.127 0.000 0.961 273 D HN 0.478 nan 8.370 nan 0.000 0.460 274 K N -0.378 120.147 120.400 0.208 0.000 2.032 274 K HA -0.192 4.128 4.320 0.000 0.000 0.209 274 K C 1.940 178.693 176.600 0.255 0.000 1.048 274 K CA 1.145 57.579 56.287 0.244 0.000 0.927 274 K CB 0.041 32.606 32.500 0.108 0.000 0.712 274 K HN 0.108 nan 8.250 nan 0.000 0.441 275 Q N 0.627 120.505 119.800 0.131 0.000 2.369 275 Q HA -0.027 4.313 4.340 0.000 0.000 0.206 275 Q C 2.079 178.098 176.000 0.032 0.000 0.963 275 Q CA 0.657 56.512 55.803 0.087 0.000 0.894 275 Q CB -0.000 28.770 28.738 0.054 0.000 0.965 275 Q HN 0.419 nan 8.270 nan 0.000 0.475 276 L N -0.828 120.340 121.223 -0.091 0.000 2.093 276 L HA -0.143 4.197 4.340 0.000 0.000 0.208 276 L C 1.886 178.612 176.870 -0.239 0.000 1.085 276 L CA 0.937 55.505 54.840 -0.453 0.000 0.755 276 L CB -0.374 40.950 42.059 -1.226 0.000 0.904 276 L HN 0.134 nan 8.230 nan 0.000 0.435 277 F N -0.389 119.633 119.950 0.119 0.000 2.146 277 F HA -0.183 4.344 4.527 0.000 0.000 0.298 277 F C 2.626 178.522 175.800 0.159 0.000 1.096 277 F CA 1.501 59.664 58.000 0.273 0.000 1.275 277 F CB -0.988 38.140 39.000 0.215 0.000 1.008 277 F HN -0.050 nan 8.300 nan 0.000 0.480 278 T N 0.534 115.262 114.554 0.290 0.000 2.915 278 T HA -0.146 4.204 4.350 0.000 0.000 0.269 278 T C 1.957 176.759 174.700 0.170 0.000 1.071 278 T CA 0.859 63.074 62.100 0.192 0.000 1.132 278 T CB -0.421 68.527 68.868 0.133 0.000 0.878 278 T HN 0.090 nan 8.240 nan 0.000 0.479 279 L N 1.284 122.578 121.223 0.117 0.000 2.093 279 L HA 0.001 4.341 4.340 0.000 0.000 0.208 279 L C 2.329 179.319 176.870 0.201 0.000 1.085 279 L CA 1.368 56.276 54.840 0.114 0.000 0.755 279 L CB -0.547 41.514 42.059 0.003 0.000 0.904 279 L HN 0.058 nan 8.230 nan 0.000 0.435 280 V N -0.389 119.629 119.914 0.174 0.000 2.358 280 V HA -0.206 3.914 4.120 0.000 0.000 0.246 280 V C 2.608 178.798 176.094 0.160 0.000 1.047 280 V CA 1.642 64.051 62.300 0.181 0.000 1.035 280 V CB -0.687 31.271 31.823 0.225 0.000 0.658 280 V HN 0.426 nan 8.190 nan 0.000 0.452 281 E N -0.929 119.378 120.200 0.178 0.000 2.110 281 E HA -0.247 4.103 4.350 0.000 0.000 0.193 281 E C 1.762 178.434 176.600 0.120 0.000 0.988 281 E CA 1.461 57.946 56.400 0.141 0.000 0.804 281 E CB -0.365 29.423 29.700 0.146 0.000 0.745 281 E HN 0.841 nan 8.360 nan 0.000 0.458 282 W N 1.761 123.042 121.300 -0.032 0.000 2.379 282 W HA -0.126 4.534 4.660 -0.000 0.000 0.307 282 W C 2.379 178.810 176.519 -0.147 0.000 1.200 282 W CA 2.361 59.660 57.345 -0.076 0.000 1.297 282 W CB -0.465 28.941 29.460 -0.090 0.000 1.140 282 W HN 0.033 nan 8.180 nan 0.000 0.507 283 A N 0.869 123.528 122.820 -0.269 0.000 1.908 283 A HA -0.251 4.069 4.320 0.000 0.000 0.218 283 A C 1.937 179.177 177.584 -0.573 0.000 1.181 283 A CA 2.162 53.679 52.037 -0.868 0.000 0.627 283 A CB -0.836 17.594 19.000 -0.950 0.000 0.818 283 A HN 0.424 nan 8.150 nan 0.000 0.445 284 K N -0.796 119.515 120.400 -0.148 0.000 2.280 284 K HA -0.097 4.223 4.320 0.000 0.000 0.202 284 K C 1.865 178.433 176.600 -0.054 0.000 1.047 284 K CA 1.285 57.604 56.287 0.054 0.000 0.942 284 K CB -0.119 32.432 32.500 0.085 0.000 0.739 284 K HN 0.402 nan 8.250 nan 0.000 0.457 285 R N 0.215 120.597 120.500 -0.196 0.000 2.317 285 R HA 0.123 4.463 4.340 0.000 0.000 0.208 285 R C 0.055 176.191 176.300 -0.275 0.000 0.914 285 R CA 0.022 56.004 56.100 -0.196 0.000 1.060 285 R CB 0.347 30.544 30.300 -0.173 0.000 1.015 285 R HN 0.011 nan 8.270 nan 0.000 0.498 286 I N 2.742 123.070 120.570 -0.403 0.000 2.352 286 I HA 0.187 4.357 4.170 0.000 0.000 0.290 286 I C -2.140 173.951 176.117 -0.045 0.000 1.036 286 I CA -3.403 57.689 61.300 -0.346 0.000 1.336 286 I CB 0.760 38.372 38.000 -0.647 0.000 1.407 286 I HN -0.305 nan 8.210 nan 0.000 0.497 287 P HA -0.051 nan 4.420 nan 0.000 0.261 287 P C -0.094 177.320 177.300 0.191 0.000 1.165 287 P CA 0.926 64.027 63.100 0.000 0.000 0.759 287 P CB 0.104 31.850 31.700 0.077 0.000 0.772 288 H N -0.377 118.755 119.070 0.104 0.000 4.158 288 H HA -0.261 4.295 4.556 0.000 0.000 0.150 288 H C 0.935 176.368 175.328 0.174 0.000 0.823 288 H CA 1.273 57.375 56.048 0.090 0.000 1.252 288 H CB -2.472 27.293 29.762 0.005 0.000 0.889 288 H HN 0.432 nan 8.280 nan 0.000 0.437 289 F N 1.756 121.848 119.950 0.236 0.000 2.095 289 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 289 F C 2.184 178.048 175.800 0.106 0.000 1.104 289 F CA 2.013 60.148 58.000 0.225 0.000 1.232 289 F CB -0.238 38.797 39.000 0.059 0.000 0.987 289 F HN 0.123 nan 8.300 nan 0.000 0.475 290 S N -0.077 115.668 115.700 0.075 0.000 2.507 290 S HA -0.138 4.332 4.470 0.000 0.000 0.235 290 S C 1.515 176.065 174.600 -0.084 0.000 0.988 290 S CA 1.129 59.301 58.200 -0.046 0.000 0.944 290 S CB -0.471 62.758 63.200 0.050 0.000 0.762 290 S HN 0.558 nan 8.310 nan 0.000 0.526 291 E N 0.493 120.665 120.200 -0.045 0.000 2.478 291 E HA 0.140 4.490 4.350 0.000 0.000 0.194 291 E C -0.029 176.538 176.600 -0.055 0.000 1.045 291 E CA 0.001 56.383 56.400 -0.030 0.000 0.868 291 E CB 0.040 29.752 29.700 0.019 0.000 0.885 291 E HN 0.438 nan 8.360 nan 0.000 0.505 292 L N 2.813 123.969 121.223 -0.112 0.000 2.436 292 L HA 0.201 4.541 4.340 0.000 0.000 0.265 292 L C -1.936 174.856 176.870 -0.130 0.000 1.168 292 L CA -2.167 52.602 54.840 -0.118 0.000 0.815 292 L CB -0.011 41.952 42.059 -0.161 0.000 1.109 292 L HN -0.141 nan 8.230 nan 0.000 0.462 293 P HA -0.081 nan 4.420 nan 0.000 0.266 293 P C 0.576 177.824 177.300 -0.086 0.000 1.195 293 P CA -0.279 62.781 63.100 -0.067 0.000 0.768 293 P CB 0.824 32.500 31.700 -0.039 0.000 0.838 294 L N 3.003 124.186 121.223 -0.066 0.000 2.051 294 L HA -0.223 4.117 4.340 0.000 0.000 0.214 294 L C 1.675 178.526 176.870 -0.031 0.000 1.076 294 L CA 2.117 56.924 54.840 -0.055 0.000 0.758 294 L CB -1.157 40.887 42.059 -0.026 0.000 0.890 294 L HN 0.269 nan 8.230 nan 0.000 0.433 295 D N -0.466 119.925 120.400 -0.016 0.000 2.178 295 D HA -0.159 4.481 4.640 0.000 0.000 0.201 295 D C 1.657 177.966 176.300 0.016 0.000 0.980 295 D CA 1.373 55.377 54.000 0.007 0.000 0.842 295 D CB -0.117 40.689 40.800 0.009 0.000 0.948 295 D HN 0.493 nan 8.370 nan 0.000 0.472 296 D N 0.460 120.857 120.400 -0.006 0.000 2.234 296 D HA -0.059 4.581 4.640 0.000 0.000 0.205 296 D C 2.075 178.385 176.300 0.016 0.000 0.962 296 D CA 0.441 54.449 54.000 0.013 0.000 0.855 296 D CB -0.077 40.722 40.800 -0.001 0.000 0.951 296 D HN 0.323 nan 8.370 nan 0.000 0.500 297 Q N 0.288 120.040 119.800 -0.081 0.000 2.079 297 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 297 Q C 2.355 178.460 176.000 0.175 0.000 0.974 297 Q CA 0.816 56.549 55.803 -0.117 0.000 0.840 297 Q CB 0.102 28.642 28.738 -0.330 0.000 0.898 297 Q HN 0.127 nan 8.270 nan 0.000 0.430 298 V N 1.158 121.140 119.914 0.112 0.000 2.295 298 V HA -0.280 3.840 4.120 0.000 0.000 0.246 298 V C 2.172 178.358 176.094 0.153 0.000 1.049 298 V CA 1.638 64.020 62.300 0.138 0.000 1.024 298 V CB -0.478 31.398 31.823 0.088 0.000 0.648 298 V HN 0.354 nan 8.190 nan 0.000 0.447 299 I N -0.474 120.172 120.570 0.127 0.000 2.163 299 I HA -0.290 3.880 4.170 0.000 0.000 0.243 299 I C 2.363 178.579 176.117 0.167 0.000 1.085 299 I CA 1.717 63.095 61.300 0.130 0.000 1.347 299 I CB -0.325 37.736 38.000 0.101 0.000 1.044 299 I HN 0.267 nan 8.210 nan 0.000 0.408 300 L N 0.022 121.368 121.223 0.205 0.000 2.046 300 L HA -0.238 4.102 4.340 0.000 0.000 0.208 300 L C 2.517 179.524 176.870 0.228 0.000 1.077 300 L CA 1.383 56.367 54.840 0.240 0.000 0.747 300 L CB -0.512 41.762 42.059 0.358 0.000 0.896 300 L HN 0.296 nan 8.230 nan 0.000 0.432 301 L N -0.820 120.561 121.223 0.264 0.000 2.109 301 L HA -0.144 4.196 4.340 0.000 0.000 0.207 301 L C 2.775 179.806 176.870 0.268 0.000 1.086 301 L CA 1.038 56.017 54.840 0.232 0.000 0.760 301 L CB -0.375 41.826 42.059 0.236 0.000 0.910 301 L HN 0.190 nan 8.230 nan 0.000 0.437 302 R N -0.255 120.395 120.500 0.250 0.000 2.148 302 R HA -0.060 4.280 4.340 0.000 0.000 0.223 302 R C 2.297 178.811 176.300 0.356 0.000 1.088 302 R CA 1.110 57.395 56.100 0.309 0.000 0.985 302 R CB -0.248 30.174 30.300 0.204 0.000 0.880 302 R HN 0.316 nan 8.270 nan 0.000 0.451 303 A N -0.042 122.910 122.820 0.221 0.000 2.021 303 A HA 0.049 4.369 4.320 0.000 0.000 0.216 303 A C 1.931 179.546 177.584 0.051 0.000 1.163 303 A CA 1.369 53.486 52.037 0.134 0.000 0.676 303 A CB -0.041 19.026 19.000 0.111 0.000 0.818 303 A HN 0.416 nan 8.150 nan 0.000 0.453 304 G N -1.429 107.414 108.800 0.071 0.000 3.228 304 G HA2 0.109 4.069 3.960 0.000 0.000 0.245 304 G HA3 0.109 4.069 3.960 0.000 0.000 0.245 304 G C 1.209 176.054 174.900 -0.091 0.000 1.051 304 G CA 0.469 45.548 45.100 -0.036 0.000 0.809 304 G HN 0.688 nan 8.290 nan 0.000 0.531 305 W N 3.267 124.529 121.300 -0.063 0.000 2.304 305 W HA -0.271 4.389 4.660 0.000 0.000 0.315 305 W C 1.593 178.039 176.519 -0.121 0.000 1.233 305 W CA 1.385 58.662 57.345 -0.113 0.000 1.261 305 W CB -1.081 28.294 29.460 -0.142 0.000 1.150 305 W HN 0.290 nan 8.180 nan 0.000 0.494 306 N N 1.448 119.341 118.700 -1.345 0.000 2.120 306 N HA -0.252 4.488 4.740 0.000 0.000 0.188 306 N C 1.481 176.679 175.510 -0.519 0.000 1.024 306 N CA 2.117 54.465 53.050 -1.170 0.000 0.852 306 N CB -1.224 36.383 38.487 -1.467 0.000 1.003 306 N HN 0.451 nan 8.380 nan 0.000 0.424 307 E N 0.694 120.637 120.200 -0.427 0.000 2.106 307 E HA -0.001 4.349 4.350 0.000 0.000 0.192 307 E C 2.259 178.692 176.600 -0.279 0.000 0.984 307 E CA 0.549 56.770 56.400 -0.299 0.000 0.806 307 E CB -0.096 29.466 29.700 -0.229 0.000 0.750 307 E HN 0.323 nan 8.360 nan 0.000 0.458 308 L N 0.624 121.692 121.223 -0.258 0.000 2.046 308 L HA -0.193 4.147 4.340 0.000 0.000 0.208 308 L C 2.388 179.077 176.870 -0.301 0.000 1.077 308 L CA 0.946 55.610 54.840 -0.293 0.000 0.747 308 L CB -0.295 41.601 42.059 -0.273 0.000 0.896 308 L HN 0.178 nan 8.230 nan 0.000 0.432 309 L N -0.776 120.331 121.223 -0.194 0.000 2.109 309 L HA -0.160 4.180 4.340 0.000 0.000 0.207 309 L C 2.450 179.206 176.870 -0.190 0.000 1.086 309 L CA 1.046 55.826 54.840 -0.099 0.000 0.760 309 L CB -0.338 41.772 42.059 0.085 0.000 0.910 309 L HN 0.219 nan 8.230 nan 0.000 0.437 310 I N 0.248 120.618 120.570 -0.334 0.000 2.226 310 I HA -0.262 3.908 4.170 0.000 0.000 0.245 310 I C 2.831 178.433 176.117 -0.859 0.000 1.100 310 I CA 1.129 61.962 61.300 -0.778 0.000 1.374 310 I CB -0.399 37.316 38.000 -0.475 0.000 1.057 310 I HN 0.185 nan 8.210 nan 0.000 0.413 311 A N 0.039 122.563 122.820 -0.494 0.000 1.902 311 A HA -0.198 4.122 4.320 0.000 0.000 0.217 311 A C 2.492 179.872 177.584 -0.339 0.000 1.181 311 A CA 2.228 54.038 52.037 -0.379 0.000 0.623 311 A CB -0.703 18.122 19.000 -0.293 0.000 0.818 311 A HN 0.377 nan 8.150 nan 0.000 0.443 312 S N -0.297 115.206 115.700 -0.328 0.000 2.355 312 S HA -0.112 4.358 4.470 0.000 0.000 0.222 312 S C 1.649 176.203 174.600 -0.077 0.000 1.031 312 S CA 1.639 59.715 58.200 -0.206 0.000 0.993 312 S CB -0.580 62.493 63.200 -0.212 0.000 0.859 312 S HN 0.852 nan 8.310 nan 0.000 0.453 313 F N 1.821 121.722 119.950 -0.083 0.000 2.407 313 F HA 0.214 4.741 4.527 0.000 0.000 0.299 313 F C 2.043 177.804 175.800 -0.065 0.000 1.097 313 F CA 0.445 58.406 58.000 -0.065 0.000 1.422 313 F CB -1.085 37.877 39.000 -0.064 0.000 1.067 313 F HN -0.014 nan 8.300 nan 0.000 0.539 314 S N -0.022 115.472 115.700 -0.344 0.000 2.355 314 S HA -0.217 4.253 4.470 0.000 0.000 0.222 314 S C 2.053 176.618 174.600 -0.059 0.000 1.031 314 S CA 1.318 59.395 58.200 -0.205 0.000 0.993 314 S CB -0.842 62.132 63.200 -0.376 0.000 0.859 314 S HN 0.639 nan 8.310 nan 0.000 0.453 315 H N 1.519 120.507 119.070 -0.136 0.000 2.389 315 H HA 0.076 4.632 4.556 0.000 0.000 0.299 315 H C 2.370 177.676 175.328 -0.035 0.000 1.081 315 H CA 1.317 57.316 56.048 -0.082 0.000 1.345 315 H CB -0.102 29.604 29.762 -0.093 0.000 1.393 315 H HN 0.246 nan 8.280 nan 0.000 0.520 316 R N 0.271 120.825 120.500 0.090 0.000 2.152 316 R HA -0.046 4.294 4.340 0.000 0.000 0.232 316 R C 1.538 177.841 176.300 0.006 0.000 1.117 316 R CA 1.265 57.401 56.100 0.061 0.000 0.981 316 R CB 0.142 30.491 30.300 0.080 0.000 0.870 316 R HN 0.145 nan 8.270 nan 0.000 0.451 317 S N 0.422 116.129 115.700 0.011 0.000 2.593 317 S HA 0.114 4.584 4.470 0.000 0.000 0.217 317 S C 1.528 176.106 174.600 -0.037 0.000 0.966 317 S CA -0.082 58.123 58.200 0.007 0.000 0.914 317 S CB 0.078 63.310 63.200 0.053 0.000 0.776 317 S HN 0.290 nan 8.310 nan 0.000 0.523 318 I N 1.803 122.311 120.570 -0.102 0.000 2.315 318 I HA -0.283 3.887 4.170 0.000 0.000 0.251 318 I C 2.569 178.645 176.117 -0.069 0.000 1.125 318 I CA 1.295 62.522 61.300 -0.122 0.000 1.392 318 I CB -0.314 37.549 38.000 -0.229 0.000 1.065 318 I HN 0.346 nan 8.210 nan 0.000 0.424 319 A N 0.116 122.908 122.820 -0.046 0.000 2.016 319 A HA 0.066 4.386 4.320 0.000 0.000 0.217 319 A C 1.259 178.850 177.584 0.012 0.000 1.162 319 A CA 0.219 52.248 52.037 -0.013 0.000 0.662 319 A CB -0.393 18.608 19.000 0.002 0.000 0.812 319 A HN 0.130 nan 8.150 nan 0.000 0.450 320 V N 1.042 120.970 119.914 0.023 0.000 2.763 320 V HA -0.031 4.089 4.120 0.000 0.000 0.306 320 V C 1.528 177.635 176.094 0.023 0.000 1.059 320 V CA 0.514 62.844 62.300 0.051 0.000 1.138 320 V CB 1.095 32.961 31.823 0.073 0.000 0.940 320 V HN 0.647 nan 8.190 nan 0.000 0.489 321 K N 2.655 123.072 120.400 0.027 0.000 1.975 321 K HA -0.058 4.262 4.320 0.000 0.000 0.217 321 K C 0.075 176.660 176.600 -0.024 0.000 1.037 321 K CA 1.757 58.049 56.287 0.008 0.000 0.971 321 K CB -0.001 32.516 32.500 0.028 0.000 0.749 321 K HN 0.839 nan 8.250 nan 0.000 0.444 322 D N -0.167 120.181 120.400 -0.086 0.000 2.634 322 D HA 0.367 5.007 4.640 0.000 0.000 0.318 322 D C -0.644 175.512 176.300 -0.240 0.000 1.226 322 D CA -0.252 53.649 54.000 -0.166 0.000 0.899 322 D CB 1.493 42.160 40.800 -0.223 0.000 1.025 322 D HN 0.508 nan 8.370 nan 0.000 0.501 323 G N 0.280 109.068 108.800 -0.020 0.000 2.341 323 G HA2 0.451 4.411 3.960 0.000 0.000 0.299 323 G HA3 0.451 4.411 3.960 0.000 0.000 0.299 323 G C -1.585 173.397 174.900 0.137 0.000 1.274 323 G CA -0.850 44.347 45.100 0.161 0.000 0.853 323 G HN 0.261 nan 8.290 nan 0.000 0.493 324 I N -2.162 118.525 120.570 0.196 0.000 2.785 324 I HA 0.880 5.050 4.170 0.000 0.000 0.302 324 I C -1.359 174.764 176.117 0.010 0.000 1.069 324 I CA -1.356 59.990 61.300 0.076 0.000 1.045 324 I CB 2.310 40.305 38.000 -0.009 0.000 1.236 324 I HN 0.564 nan 8.210 nan 0.000 0.429 325 L N 5.599 126.792 121.223 -0.050 0.000 2.280 325 L HA 0.564 4.904 4.340 0.000 0.000 0.287 325 L C -0.767 176.010 176.870 -0.155 0.000 1.023 325 L CA -0.321 54.397 54.840 -0.205 0.000 0.819 325 L CB 1.066 43.000 42.059 -0.209 0.000 1.212 325 L HN 0.604 nan 8.230 nan 0.000 0.420 326 L N 4.631 125.741 121.223 -0.189 0.000 2.439 326 L HA 0.418 4.758 4.340 0.000 0.000 0.261 326 L C 1.629 178.446 176.870 -0.087 0.000 1.153 326 L CA -0.170 54.587 54.840 -0.138 0.000 0.808 326 L CB 0.798 42.781 42.059 -0.127 0.000 1.126 326 L HN 0.817 nan 8.230 nan 0.000 0.460 327 A N 0.506 123.302 122.820 -0.040 0.000 2.125 327 A HA -0.127 4.193 4.320 0.000 0.000 0.219 327 A C 1.902 179.475 177.584 -0.017 0.000 1.156 327 A CA 1.738 53.767 52.037 -0.013 0.000 0.671 327 A CB -0.883 18.126 19.000 0.014 0.000 0.794 327 A HN 0.907 nan 8.150 nan 0.000 0.459 328 T N -4.093 110.445 114.554 -0.027 0.000 3.160 328 T HA 0.365 4.715 4.350 0.000 0.000 0.257 328 T C 1.416 176.105 174.700 -0.019 0.000 1.147 328 T CA 1.019 63.110 62.100 -0.016 0.000 1.064 328 T CB -0.160 68.700 68.868 -0.013 0.000 0.949 328 T HN 1.604 nan 8.240 nan 0.000 0.526 329 G N 0.460 109.233 108.800 -0.046 0.000 2.176 329 G HA2 -0.195 3.765 3.960 0.000 0.000 0.253 329 G HA3 -0.195 3.765 3.960 0.000 0.000 0.253 329 G C -0.214 174.662 174.900 -0.041 0.000 0.979 329 G CA 0.088 45.162 45.100 -0.043 0.000 0.641 329 G HN 0.698 nan 8.290 nan 0.000 0.530 330 L N 1.143 122.332 121.223 -0.056 0.000 2.357 330 L HA 0.853 5.193 4.340 0.000 0.000 0.273 330 L C -0.043 176.783 176.870 -0.074 0.000 1.080 330 L CA -1.549 53.306 54.840 0.025 0.000 0.803 330 L CB 0.914 42.984 42.059 0.018 0.000 1.174 330 L HN 0.226 nan 8.230 nan 0.000 0.443 331 H N 2.560 121.637 119.070 0.011 0.000 2.469 331 H HA 0.643 5.199 4.556 0.000 0.000 0.342 331 H C -0.916 174.431 175.328 0.031 0.000 1.115 331 H CA -0.746 55.319 56.048 0.028 0.000 1.204 331 H CB 1.708 31.496 29.762 0.044 0.000 1.492 331 H HN 0.340 nan 8.280 nan 0.000 0.499 332 V N 3.731 123.736 119.914 0.151 0.000 2.350 332 V HA 0.102 4.222 4.120 0.000 0.000 0.285 332 V C 0.085 176.250 176.094 0.119 0.000 1.014 332 V CA -0.731 61.621 62.300 0.087 0.000 0.831 332 V CB 0.758 32.610 31.823 0.048 0.000 1.000 332 V HN 0.772 nan 8.190 nan 0.000 0.433 333 H N 4.623 123.676 119.070 -0.028 0.000 2.562 333 H HA 0.260 4.816 4.556 0.000 0.000 0.352 333 H C 1.294 176.505 175.328 -0.196 0.000 1.125 333 H CA -0.014 56.023 56.048 -0.018 0.000 1.379 333 H CB 1.291 31.042 29.762 -0.019 0.000 1.464 333 H HN 0.682 nan 8.280 nan 0.000 0.563 334 R N 3.113 123.494 120.500 -0.198 0.000 2.103 334 R HA -0.188 4.152 4.340 0.000 0.000 0.242 334 R C 1.130 177.434 176.300 0.007 0.000 1.142 334 R CA 1.887 57.933 56.100 -0.091 0.000 0.960 334 R CB 0.046 30.384 30.300 0.064 0.000 0.858 334 R HN 0.610 nan 8.270 nan 0.000 0.439 335 N N 0.043 118.946 118.700 0.338 0.000 2.166 335 N HA -0.148 4.592 4.740 0.000 0.000 0.186 335 N C 1.717 177.253 175.510 0.043 0.000 1.019 335 N CA 1.518 54.653 53.050 0.143 0.000 0.856 335 N CB -0.349 38.161 38.487 0.038 0.000 0.993 335 N HN 0.219 nan 8.380 nan 0.000 0.426 336 S N 0.471 116.163 115.700 -0.014 0.000 2.368 336 S HA 0.022 4.492 4.470 0.000 0.000 0.224 336 S C 1.980 176.479 174.600 -0.168 0.000 1.029 336 S CA 1.100 59.248 58.200 -0.087 0.000 0.988 336 S CB -0.151 63.000 63.200 -0.082 0.000 0.838 336 S HN 0.369 nan 8.310 nan 0.000 0.462 337 A N 0.456 123.059 122.820 -0.361 0.000 1.902 337 A HA -0.109 4.211 4.320 0.000 0.000 0.217 337 A C 1.938 179.424 177.584 -0.163 0.000 1.181 337 A CA 2.091 53.876 52.037 -0.420 0.000 0.623 337 A CB -1.366 17.006 19.000 -1.047 0.000 0.818 337 A HN 0.795 nan 8.150 nan 0.000 0.443 338 H N 1.033 120.005 119.070 -0.165 0.000 2.319 338 H HA -0.125 4.431 4.556 0.000 0.000 0.299 338 H C 2.331 177.633 175.328 -0.044 0.000 1.092 338 H CA 2.354 58.366 56.048 -0.059 0.000 1.302 338 H CB -0.125 29.621 29.762 -0.025 0.000 1.373 338 H HN 0.537 nan 8.280 nan 0.000 0.497 339 S N -0.908 114.784 115.700 -0.013 0.000 2.547 339 S HA 0.033 4.503 4.470 0.000 0.000 0.235 339 S C 1.824 176.372 174.600 -0.086 0.000 0.980 339 S CA 0.508 58.678 58.200 -0.049 0.000 0.941 339 S CB -0.111 63.084 63.200 -0.008 0.000 0.763 339 S HN 0.530 nan 8.310 nan 0.000 0.532 340 A N 0.042 122.801 122.820 -0.102 0.000 2.390 340 A HA 0.668 4.989 4.320 0.000 0.000 0.232 340 A C 1.551 179.097 177.584 -0.064 0.000 1.233 340 A CA 0.246 52.231 52.037 -0.086 0.000 0.907 340 A CB -0.573 18.366 19.000 -0.102 0.000 0.967 340 A HN 1.433 nan 8.150 nan 0.000 0.512 341 G N -1.025 107.718 108.800 -0.095 0.000 2.157 341 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 341 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 341 G C 0.650 175.559 174.900 0.015 0.000 0.979 341 G CA 0.683 45.754 45.100 -0.048 0.000 0.650 341 G HN 1.611 nan 8.290 nan 0.000 0.529 342 V N -1.840 118.071 119.914 -0.005 0.000 2.940 342 V HA 0.729 4.849 4.120 0.000 0.000 0.366 342 V C 1.748 177.876 176.094 0.056 0.000 1.353 342 V CA 0.946 63.258 62.300 0.020 0.000 1.232 342 V CB 0.003 31.835 31.823 0.016 0.000 1.278 342 V HN 0.725 nan 8.190 nan 0.000 0.546 343 G N 1.022 109.857 108.800 0.058 0.000 2.408 343 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 343 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 343 G C 1.532 176.559 174.900 0.211 0.000 1.150 343 G CA 1.183 46.390 45.100 0.179 0.000 0.776 343 G HN 0.823 nan 8.290 nan 0.000 0.542 344 A N 0.799 123.712 122.820 0.156 0.000 1.858 344 A HA -0.014 4.306 4.320 0.000 0.000 0.216 344 A C 2.352 180.013 177.584 0.128 0.000 1.190 344 A CA 1.687 53.806 52.037 0.136 0.000 0.617 344 A CB -0.462 18.608 19.000 0.117 0.000 0.827 344 A HN 0.399 nan 8.150 nan 0.000 0.443 345 I N -1.892 118.749 120.570 0.118 0.000 2.394 345 I HA -0.120 4.050 4.170 0.000 0.000 0.251 345 I C 2.047 178.223 176.117 0.097 0.000 1.136 345 I CA 0.990 62.342 61.300 0.087 0.000 1.425 345 I CB -0.437 37.575 38.000 0.019 0.000 1.079 345 I HN 0.366 nan 8.210 nan 0.000 0.425 346 F N 1.308 121.262 119.950 0.006 0.000 2.134 346 F HA -0.247 4.280 4.527 0.000 0.000 0.299 346 F C 2.151 177.970 175.800 0.032 0.000 1.097 346 F CA 1.979 59.994 58.000 0.024 0.000 1.264 346 F CB -0.336 38.677 39.000 0.021 0.000 1.001 346 F HN 0.123 nan 8.300 nan 0.000 0.479 347 D N -0.241 120.287 120.400 0.214 0.000 2.178 347 D HA -0.119 4.521 4.640 0.000 0.000 0.202 347 D C 2.367 178.672 176.300 0.009 0.000 0.974 347 D CA 0.927 54.994 54.000 0.112 0.000 0.841 347 D CB -0.272 40.604 40.800 0.127 0.000 0.953 347 D HN 0.319 nan 8.370 nan 0.000 0.478 348 R N 0.217 120.721 120.500 0.007 0.000 2.096 348 R HA -0.053 4.287 4.340 0.000 0.000 0.235 348 R C 2.311 178.568 176.300 -0.073 0.000 1.127 348 R CA 0.608 56.694 56.100 -0.023 0.000 0.968 348 R CB -0.369 29.927 30.300 -0.006 0.000 0.861 348 R HN 0.107 nan 8.270 nan 0.000 0.440 349 V N 1.703 121.547 119.914 -0.117 0.000 2.295 349 V HA -0.232 3.888 4.120 0.000 0.000 0.246 349 V C 2.337 178.323 176.094 -0.179 0.000 1.049 349 V CA 1.669 63.869 62.300 -0.167 0.000 1.024 349 V CB -0.405 31.293 31.823 -0.210 0.000 0.648 349 V HN 0.277 nan 8.190 nan 0.000 0.447 350 L N -0.580 120.520 121.223 -0.206 0.000 2.056 350 L HA -0.137 4.203 4.340 0.000 0.000 0.207 350 L C 2.585 179.402 176.870 -0.088 0.000 1.078 350 L CA 1.896 56.646 54.840 -0.149 0.000 0.749 350 L CB -1.016 40.974 42.059 -0.115 0.000 0.901 350 L HN 0.348 nan 8.230 nan 0.000 0.433 351 T N -0.753 113.760 114.554 -0.067 0.000 2.732 351 T HA -0.126 4.224 4.350 0.000 0.000 0.261 351 T C 1.714 176.381 174.700 -0.056 0.000 1.040 351 T CA 1.220 63.292 62.100 -0.047 0.000 1.145 351 T CB -0.084 68.767 68.868 -0.028 0.000 0.866 351 T HN 0.357 nan 8.240 nan 0.000 0.427 352 E N 0.226 120.387 120.200 -0.064 0.000 2.299 352 E HA 0.158 4.508 4.350 0.000 0.000 0.193 352 E C 1.759 178.308 176.600 -0.084 0.000 0.998 352 E CA 0.463 56.822 56.400 -0.068 0.000 0.851 352 E CB 0.138 29.799 29.700 -0.065 0.000 0.795 352 E HN 0.396 nan 8.360 nan 0.000 0.492 353 L N -0.796 120.365 121.223 -0.103 0.000 2.670 353 L HA 0.051 4.391 4.340 0.000 0.000 0.177 353 L C 2.217 179.022 176.870 -0.108 0.000 1.181 353 L CA 0.085 54.853 54.840 -0.119 0.000 0.856 353 L CB -0.481 41.476 42.059 -0.169 0.000 1.205 353 L HN -0.073 nan 8.230 nan 0.000 0.506 354 V N 0.135 119.979 119.914 -0.115 0.000 2.231 354 V HA -0.305 3.815 4.120 0.000 0.000 0.248 354 V C 2.640 178.685 176.094 -0.082 0.000 1.054 354 V CA 2.412 64.653 62.300 -0.098 0.000 1.015 354 V CB -0.715 31.053 31.823 -0.091 0.000 0.638 354 V HN 0.367 nan 8.190 nan 0.000 0.444 355 S N -0.613 115.045 115.700 -0.071 0.000 2.370 355 S HA -0.197 4.273 4.470 0.000 0.000 0.226 355 S C 2.012 176.579 174.600 -0.055 0.000 1.033 355 S CA 1.334 59.500 58.200 -0.056 0.000 1.011 355 S CB -0.296 62.876 63.200 -0.047 0.000 0.852 355 S HN 0.478 nan 8.310 nan 0.000 0.457 356 K N 1.155 121.520 120.400 -0.059 0.000 2.103 356 K HA 0.148 4.468 4.320 0.000 0.000 0.204 356 K C 1.981 178.549 176.600 -0.054 0.000 1.052 356 K CA 0.921 57.175 56.287 -0.055 0.000 0.945 356 K CB -0.522 31.944 32.500 -0.058 0.000 0.722 356 K HN 0.434 nan 8.250 nan 0.000 0.443 357 M N 0.066 119.631 119.600 -0.059 0.000 2.175 357 M HA -0.108 4.372 4.480 0.000 0.000 0.264 357 M C 2.390 178.651 176.300 -0.064 0.000 1.063 357 M CA 1.401 56.673 55.300 -0.047 0.000 1.119 357 M CB -0.232 32.340 32.600 -0.046 0.000 1.377 357 M HN 0.060 nan 8.290 nan 0.000 0.415 358 R N 0.658 121.113 120.500 -0.076 0.000 2.066 358 R HA -0.149 4.191 4.340 0.000 0.000 0.232 358 R C 1.550 177.822 176.300 -0.048 0.000 1.131 358 R CA 1.771 57.830 56.100 -0.070 0.000 0.955 358 R CB -0.131 30.131 30.300 -0.064 0.000 0.851 358 R HN 0.260 nan 8.270 nan 0.000 0.432 359 D N 0.939 121.313 120.400 -0.043 0.000 2.133 359 D HA -0.220 4.420 4.640 0.000 0.000 0.195 359 D C 1.816 178.094 176.300 -0.037 0.000 0.997 359 D CA 2.027 56.005 54.000 -0.036 0.000 0.840 359 D CB -0.164 40.615 40.800 -0.035 0.000 0.947 359 D HN 0.517 nan 8.370 nan 0.000 0.452 360 M N -1.049 118.523 119.600 -0.047 0.000 2.495 360 M HA 0.169 4.649 4.480 0.000 0.000 0.237 360 M C -0.318 175.942 176.300 -0.067 0.000 1.131 360 M CA 0.298 55.560 55.300 -0.063 0.000 1.032 360 M CB 0.277 32.832 32.600 -0.074 0.000 1.513 360 M HN -0.241 nan 8.290 nan 0.000 0.488 361 Q N 1.717 121.494 119.800 -0.038 0.000 2.463 361 Q HA -0.139 4.201 4.340 0.000 0.000 0.299 361 Q C -0.186 175.826 176.000 0.021 0.000 1.353 361 Q CA 0.668 56.466 55.803 -0.009 0.000 0.828 361 Q CB -1.814 26.935 28.738 0.018 0.000 1.157 361 Q HN 0.788 nan 8.270 nan 0.000 0.436 362 M N 2.098 121.717 119.600 0.031 0.000 2.261 362 M HA -0.026 4.454 4.480 0.000 0.000 0.350 362 M C 0.460 176.923 176.300 0.272 0.000 1.343 362 M CA 0.762 56.129 55.300 0.111 0.000 1.003 362 M CB 0.359 33.044 32.600 0.142 0.000 1.848 362 M HN 0.268 nan 8.290 nan 0.000 0.456 363 D N 4.120 124.673 120.400 0.255 0.000 2.387 363 D HA 0.246 4.886 4.640 0.000 0.000 0.255 363 D C 0.268 176.644 176.300 0.128 0.000 1.081 363 D CA -0.538 53.634 54.000 0.286 0.000 0.994 363 D CB 0.712 41.712 40.800 0.333 0.000 1.127 363 D HN 0.578 nan 8.370 nan 0.000 0.513 364 K N -0.752 119.688 120.400 0.067 0.000 2.152 364 K HA -0.117 4.203 4.320 0.000 0.000 0.206 364 K C 1.773 178.308 176.600 -0.109 0.000 1.048 364 K CA 1.595 57.820 56.287 -0.104 0.000 0.933 364 K CB -0.285 32.208 32.500 -0.012 0.000 0.721 364 K HN 0.461 nan 8.250 nan 0.000 0.447 365 T N 1.117 115.618 114.554 -0.089 0.000 2.777 365 T HA -0.113 4.237 4.350 0.000 0.000 0.266 365 T C 1.567 176.147 174.700 -0.200 0.000 1.040 365 T CA 1.242 63.198 62.100 -0.240 0.000 1.141 365 T CB -0.081 68.407 68.868 -0.633 0.000 0.868 365 T HN 0.318 nan 8.240 nan 0.000 0.444 366 E N 0.596 120.749 120.200 -0.079 0.000 2.077 366 E HA -0.089 4.261 4.350 0.000 0.000 0.193 366 E C 2.140 178.725 176.600 -0.025 0.000 0.989 366 E CA 0.793 57.208 56.400 0.026 0.000 0.800 366 E CB -0.240 29.544 29.700 0.141 0.000 0.746 366 E HN 0.221 nan 8.360 nan 0.000 0.452 367 L N 0.774 121.930 121.223 -0.112 0.000 2.017 367 L HA -0.073 4.267 4.340 0.000 0.000 0.208 367 L C 2.186 178.983 176.870 -0.121 0.000 1.073 367 L CA 2.294 57.019 54.840 -0.192 0.000 0.745 367 L CB -0.908 40.855 42.059 -0.493 0.000 0.894 367 L HN 0.106 nan 8.230 nan 0.000 0.432 368 G N -1.128 107.623 108.800 -0.082 0.000 2.446 368 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 368 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 368 G C 1.569 176.534 174.900 0.108 0.000 1.168 368 G CA 1.100 46.231 45.100 0.051 0.000 0.771 368 G HN 0.555 nan 8.290 nan 0.000 0.551 369 C N 0.105 119.437 119.300 0.053 0.000 2.446 369 C HA 0.123 4.583 4.460 0.000 0.000 0.277 369 C C 2.909 177.967 174.990 0.113 0.000 1.275 369 C CA 0.391 59.466 59.018 0.096 0.000 1.727 369 C CB -1.064 26.733 27.740 0.094 0.000 2.010 369 C HN 0.429 nan 8.230 nan 0.000 0.486 370 L N 0.274 121.535 121.223 0.063 0.000 2.083 370 L HA -0.169 4.172 4.340 0.000 0.000 0.209 370 L C 2.876 179.760 176.870 0.025 0.000 1.083 370 L CA 1.543 56.404 54.840 0.036 0.000 0.752 370 L CB -0.567 41.481 42.059 -0.018 0.000 0.899 370 L HN 0.375 nan 8.230 nan 0.000 0.433 371 R N -0.353 120.153 120.500 0.011 0.000 2.092 371 R HA -0.079 4.261 4.340 0.000 0.000 0.231 371 R C 2.401 178.808 176.300 0.179 0.000 1.119 371 R CA 1.158 57.252 56.100 -0.009 0.000 0.970 371 R CB -0.402 29.775 30.300 -0.206 0.000 0.864 371 R HN 0.320 nan 8.270 nan 0.000 0.440 372 A N 1.108 124.072 122.820 0.240 0.000 1.969 372 A HA -0.110 4.210 4.320 0.000 0.000 0.218 372 A C 2.091 179.727 177.584 0.087 0.000 1.169 372 A CA 1.072 53.167 52.037 0.097 0.000 0.635 372 A CB -0.374 18.688 19.000 0.102 0.000 0.810 372 A HN 0.175 nan 8.150 nan 0.000 0.445 373 I N -0.707 119.964 120.570 0.168 0.000 2.252 373 I HA -0.184 3.986 4.170 0.000 0.000 0.245 373 I C 2.327 178.532 176.117 0.147 0.000 1.102 373 I CA 0.906 62.334 61.300 0.214 0.000 1.385 373 I CB -0.173 37.944 38.000 0.195 0.000 1.064 373 I HN 0.154 nan 8.210 nan 0.000 0.414 374 V N 0.743 120.700 119.914 0.071 0.000 2.295 374 V HA -0.292 3.828 4.120 0.000 0.000 0.246 374 V C 2.406 178.521 176.094 0.036 0.000 1.049 374 V CA 1.713 64.031 62.300 0.029 0.000 1.024 374 V CB -0.566 31.236 31.823 -0.035 0.000 0.648 374 V HN 0.359 nan 8.190 nan 0.000 0.447 375 L N -0.067 121.155 121.223 -0.002 0.000 1.990 375 L HA -0.119 4.221 4.340 0.000 0.000 0.213 375 L C 1.336 178.192 176.870 -0.022 0.000 1.072 375 L CA 1.860 56.651 54.840 -0.081 0.000 0.755 375 L CB -0.630 41.253 42.059 -0.292 0.000 0.889 375 L HN 0.301 nan 8.230 nan 0.000 0.432 376 F N 0.864 120.899 119.950 0.141 0.000 2.662 376 F HA 0.116 4.643 4.527 0.000 0.000 0.365 376 F C 0.623 176.487 175.800 0.107 0.000 1.222 376 F CA -0.578 57.502 58.000 0.132 0.000 1.315 376 F CB -0.801 38.264 39.000 0.109 0.000 1.711 376 F HN 0.156 nan 8.300 nan 0.000 0.651 377 N N 3.954 122.802 118.700 0.247 0.000 2.469 377 N HA 0.120 4.860 4.740 0.000 0.000 0.239 377 N C -1.432 174.168 175.510 0.149 0.000 1.053 377 N CA -2.590 50.559 53.050 0.165 0.000 0.937 377 N CB 0.969 39.523 38.487 0.112 0.000 1.163 377 N HN 0.060 nan 8.380 nan 0.000 0.509 378 P HA -0.067 nan 4.420 nan 0.000 0.222 378 P C -0.044 177.301 177.300 0.075 0.000 1.147 378 P CA 0.957 64.116 63.100 0.097 0.000 0.790 378 P CB 0.547 32.297 31.700 0.084 0.000 0.780 379 D N -0.243 120.200 120.400 0.071 0.000 2.355 379 D HA 0.007 4.647 4.640 0.000 0.000 0.218 379 D C 0.408 176.742 176.300 0.057 0.000 1.004 379 D CA 0.429 54.461 54.000 0.054 0.000 0.880 379 D CB -0.183 40.644 40.800 0.044 0.000 0.911 379 D HN 0.117 nan 8.370 nan 0.000 0.528 380 S N 2.294 118.037 115.700 0.072 0.000 2.596 380 S HA -0.017 4.453 4.470 0.000 0.000 0.298 380 S C 0.595 175.234 174.600 0.065 0.000 1.255 380 S CA -0.032 58.213 58.200 0.076 0.000 1.083 380 S CB 0.637 63.897 63.200 0.100 0.000 0.837 380 S HN 0.022 nan 8.310 nan 0.000 0.499 381 K N 2.028 122.463 120.400 0.058 0.000 2.382 381 K HA 0.295 4.615 4.320 0.000 0.000 0.275 381 K C 1.418 178.049 176.600 0.051 0.000 1.009 381 K CA 0.574 56.890 56.287 0.049 0.000 0.970 381 K CB 0.303 32.829 32.500 0.044 0.000 0.934 381 K HN 0.951 nan 8.250 nan 0.000 0.479 382 G N 0.639 109.464 108.800 0.042 0.000 2.194 382 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 382 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 382 G C -0.099 174.824 174.900 0.039 0.000 0.987 382 G CA -0.399 44.724 45.100 0.039 0.000 0.635 382 G HN 0.407 nan 8.290 nan 0.000 0.520 383 L N 2.341 123.591 121.223 0.044 0.000 2.601 383 L HA 0.335 4.675 4.340 0.000 0.000 0.277 383 L C 2.147 179.034 176.870 0.028 0.000 1.219 383 L CA 1.284 56.150 54.840 0.043 0.000 0.915 383 L CB 1.076 43.166 42.059 0.052 0.000 1.160 383 L HN 0.577 nan 8.230 nan 0.000 0.494 384 S N 2.500 118.213 115.700 0.021 0.000 2.406 384 S HA -0.057 4.413 4.470 0.000 0.000 0.228 384 S C 0.891 175.495 174.600 0.008 0.000 1.020 384 S CA 0.860 59.067 58.200 0.011 0.000 0.965 384 S CB -0.141 63.061 63.200 0.005 0.000 0.798 384 S HN 0.700 nan 8.310 nan 0.000 0.488 385 N N 1.375 120.079 118.700 0.008 0.000 2.722 385 N HA 0.353 5.093 4.740 0.000 0.000 0.242 385 N C -2.318 173.196 175.510 0.006 0.000 1.398 385 N CA -2.011 51.041 53.050 0.002 0.000 0.755 385 N CB 1.508 39.990 38.487 -0.009 0.000 1.268 385 N HN -0.003 nan 8.380 nan 0.000 0.522 386 P HA -0.142 nan 4.420 nan 0.000 0.218 386 P C 1.068 178.374 177.300 0.011 0.000 1.148 386 P CA 0.931 64.046 63.100 0.025 0.000 0.822 386 P CB 0.327 32.045 31.700 0.029 0.000 0.784 387 A N 0.743 123.562 122.820 -0.002 0.000 1.940 387 A HA -0.224 4.096 4.320 0.000 0.000 0.219 387 A C 2.413 179.973 177.584 -0.040 0.000 1.176 387 A CA 1.894 53.921 52.037 -0.016 0.000 0.631 387 A CB -1.396 17.594 19.000 -0.017 0.000 0.814 387 A HN 0.292 nan 8.150 nan 0.000 0.446 388 E N -0.221 119.952 120.200 -0.045 0.000 2.077 388 E HA -0.132 4.218 4.350 0.000 0.000 0.193 388 E C 1.771 178.303 176.600 -0.114 0.000 0.989 388 E CA 1.489 57.842 56.400 -0.079 0.000 0.800 388 E CB -0.125 29.538 29.700 -0.062 0.000 0.746 388 E HN 0.315 nan 8.360 nan 0.000 0.452 389 V N 1.297 121.177 119.914 -0.058 0.000 2.453 389 V HA -0.206 3.914 4.120 0.000 0.000 0.247 389 V C 2.398 178.455 176.094 -0.061 0.000 1.048 389 V CA 2.075 64.351 62.300 -0.040 0.000 1.049 389 V CB -0.519 31.360 31.823 0.094 0.000 0.672 389 V HN 0.374 nan 8.190 nan 0.000 0.457 390 E N 0.485 120.669 120.200 -0.026 0.000 2.077 390 E HA -0.235 4.115 4.350 0.000 0.000 0.193 390 E C 2.228 178.780 176.600 -0.081 0.000 0.989 390 E CA 1.417 57.812 56.400 -0.009 0.000 0.800 390 E CB -0.209 29.497 29.700 0.009 0.000 0.746 390 E HN 0.563 nan 8.360 nan 0.000 0.452 391 A N 0.953 123.696 122.820 -0.129 0.000 1.933 391 A HA -0.137 4.184 4.320 0.000 0.000 0.218 391 A C 2.188 179.603 177.584 -0.281 0.000 1.175 391 A CA 1.046 52.973 52.037 -0.182 0.000 0.628 391 A CB -0.564 18.335 19.000 -0.169 0.000 0.814 391 A HN 0.309 nan 8.150 nan 0.000 0.444 392 L N -1.047 119.941 121.223 -0.392 0.000 2.056 392 L HA -0.162 4.178 4.340 0.000 0.000 0.207 392 L C 2.783 179.388 176.870 -0.443 0.000 1.078 392 L CA 1.682 56.143 54.840 -0.631 0.000 0.749 392 L CB -0.484 40.799 42.059 -1.294 0.000 0.901 392 L HN 0.516 nan 8.230 nan 0.000 0.433 393 R N 0.816 121.175 120.500 -0.234 0.000 2.091 393 R HA -0.198 4.142 4.340 0.000 0.000 0.238 393 R C 2.011 178.195 176.300 -0.193 0.000 1.136 393 R CA 1.794 57.916 56.100 0.037 0.000 0.959 393 R CB -0.145 30.259 30.300 0.174 0.000 0.856 393 R HN 0.426 nan 8.270 nan 0.000 0.437 394 E N 0.369 120.317 120.200 -0.421 0.000 2.153 394 E HA -0.181 4.169 4.350 0.000 0.000 0.194 394 E C 1.951 178.097 176.600 -0.757 0.000 0.988 394 E CA 1.290 57.085 56.400 -1.008 0.000 0.811 394 E CB 0.028 29.422 29.700 -0.510 0.000 0.746 394 E HN 0.416 nan 8.360 nan 0.000 0.466 395 K N 0.538 120.704 120.400 -0.390 0.000 2.148 395 K HA -0.069 4.251 4.320 0.000 0.000 0.204 395 K C 2.143 178.659 176.600 -0.139 0.000 1.050 395 K CA 0.762 56.905 56.287 -0.240 0.000 0.942 395 K CB 0.091 32.465 32.500 -0.211 0.000 0.724 395 K HN -0.037 nan 8.250 nan 0.000 0.446 396 V N 1.117 120.981 119.914 -0.082 0.000 2.283 396 V HA -0.252 3.868 4.120 0.000 0.000 0.243 396 V C 2.190 178.378 176.094 0.157 0.000 1.039 396 V CA 1.724 64.074 62.300 0.083 0.000 1.016 396 V CB -0.622 31.330 31.823 0.214 0.000 0.650 396 V HN 0.339 nan 8.190 nan 0.000 0.449 397 Y N 1.065 121.468 120.300 0.172 0.000 2.439 397 Y HA 0.223 4.773 4.550 0.000 0.000 0.292 397 Y C 2.216 178.217 175.900 0.168 0.000 1.130 397 Y CA 0.655 58.918 58.100 0.272 0.000 1.254 397 Y CB -1.235 37.430 38.460 0.341 0.000 1.000 397 Y HN 0.076 nan 8.280 nan 0.000 0.554 398 A N 0.395 123.286 122.820 0.119 0.000 1.897 398 A HA -0.095 4.225 4.320 0.000 0.000 0.215 398 A C 2.376 179.962 177.584 0.004 0.000 1.181 398 A CA 1.598 53.660 52.037 0.041 0.000 0.620 398 A CB -1.038 17.923 19.000 -0.065 0.000 0.821 398 A HN 0.456 nan 8.150 nan 0.000 0.443 399 S N -0.478 115.239 115.700 0.028 0.000 2.387 399 S HA -0.084 4.386 4.470 0.000 0.000 0.226 399 S C 1.835 176.488 174.600 0.089 0.000 1.026 399 S CA 1.218 59.443 58.200 0.040 0.000 0.972 399 S CB -0.335 62.888 63.200 0.037 0.000 0.814 399 S HN 0.487 nan 8.310 nan 0.000 0.477 400 L N 2.229 123.538 121.223 0.143 0.000 2.046 400 L HA -0.034 4.306 4.340 0.000 0.000 0.208 400 L C 2.232 179.196 176.870 0.157 0.000 1.077 400 L CA 1.939 56.915 54.840 0.227 0.000 0.747 400 L CB -0.704 41.576 42.059 0.368 0.000 0.896 400 L HN 0.315 nan 8.230 nan 0.000 0.432 401 E N -0.599 119.480 120.200 -0.203 0.000 2.077 401 E HA -0.233 4.117 4.350 0.000 0.000 0.193 401 E C 2.074 178.553 176.600 -0.201 0.000 0.989 401 E CA 1.164 57.169 56.400 -0.659 0.000 0.800 401 E CB -0.185 28.737 29.700 -1.296 0.000 0.746 401 E HN 0.617 nan 8.360 nan 0.000 0.452 402 A N 0.365 123.135 122.820 -0.083 0.000 1.902 402 A HA -0.208 4.112 4.320 0.000 0.000 0.217 402 A C 2.058 179.689 177.584 0.078 0.000 1.181 402 A CA 1.526 53.561 52.037 -0.004 0.000 0.623 402 A CB -0.994 18.006 19.000 -0.001 0.000 0.818 402 A HN 0.595 nan 8.150 nan 0.000 0.443 403 Y N 0.634 120.939 120.300 0.008 0.000 2.097 403 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 403 Y C 1.489 177.478 175.900 0.148 0.000 1.152 403 Y CA 0.689 58.822 58.100 0.055 0.000 1.136 403 Y CB -0.896 37.611 38.460 0.077 0.000 0.975 403 Y HN 0.352 nan 8.280 nan 0.000 0.498 404 C N 2.044 121.459 119.300 0.192 0.000 2.705 404 C HA 0.130 4.590 4.460 0.000 0.000 0.382 404 C C 1.452 176.496 174.990 0.089 0.000 1.322 404 C CA 0.304 59.434 59.018 0.187 0.000 2.290 404 C CB 0.606 28.512 27.740 0.276 0.000 2.650 404 C HN 0.800 nan 8.230 nan 0.000 0.695 405 K N -0.668 119.792 120.400 0.101 0.000 3.467 405 K HA -0.263 4.057 4.320 0.000 0.000 0.375 405 K C 1.447 178.050 176.600 0.006 0.000 0.589 405 K CA 1.832 58.148 56.287 0.049 0.000 1.651 405 K CB -1.256 31.261 32.500 0.029 0.000 1.135 405 K HN 0.918 nan 8.250 nan 0.000 0.459 406 H N 0.924 119.932 119.070 -0.103 0.000 2.486 406 H HA 0.131 4.687 4.556 0.000 0.000 0.287 406 H C 1.816 177.003 175.328 -0.234 0.000 1.010 406 H CA 1.830 57.797 56.048 -0.134 0.000 1.324 406 H CB 0.480 30.174 29.762 -0.113 0.000 1.446 406 H HN 0.184 nan 8.280 nan 0.000 0.537 407 K N 0.020 120.278 120.400 -0.236 0.000 2.202 407 K HA -0.012 4.309 4.320 0.000 0.000 0.201 407 K C -0.264 175.909 176.600 -0.712 0.000 1.051 407 K CA 0.682 56.630 56.287 -0.566 0.000 0.977 407 K CB 0.143 32.043 32.500 -0.999 0.000 0.792 407 K HN 0.183 nan 8.250 nan 0.000 0.469 408 Y N -0.021 120.200 120.300 -0.132 0.000 2.495 408 Y HA 0.334 4.884 4.550 0.000 0.000 0.362 408 Y C -2.150 173.719 175.900 -0.052 0.000 0.956 408 Y CA -2.354 55.704 58.100 -0.070 0.000 1.127 408 Y CB 1.317 39.757 38.460 -0.033 0.000 1.173 408 Y HN 0.094 nan 8.280 nan 0.000 0.639 409 P HA -0.216 nan 4.420 nan 0.000 0.219 409 P C 1.487 178.802 177.300 0.026 0.000 1.146 409 P CA 1.510 64.608 63.100 -0.003 0.000 0.808 409 P CB 0.369 32.031 31.700 -0.063 0.000 0.779 410 E N 0.291 120.516 120.200 0.041 0.000 2.482 410 E HA -0.143 4.207 4.350 0.000 0.000 0.196 410 E C 0.173 176.805 176.600 0.053 0.000 1.047 410 E CA 0.804 57.228 56.400 0.040 0.000 0.869 410 E CB -0.455 29.268 29.700 0.039 0.000 0.836 410 E HN 0.389 nan 8.360 nan 0.000 0.520 411 Q N 1.759 121.606 119.800 0.079 0.000 2.788 411 Q HA 0.228 4.568 4.340 0.000 0.000 0.261 411 Q C -1.985 174.055 176.000 0.066 0.000 1.029 411 Q CA -1.817 54.023 55.803 0.061 0.000 0.848 411 Q CB 1.458 30.224 28.738 0.048 0.000 1.185 411 Q HN 0.061 nan 8.270 nan 0.000 0.482 412 P HA -0.182 nan 4.420 nan 0.000 0.218 412 P C 0.839 178.185 177.300 0.077 0.000 1.146 412 P CA 1.262 64.398 63.100 0.061 0.000 0.813 412 P CB 0.287 32.013 31.700 0.043 0.000 0.778 413 G N -0.586 108.248 108.800 0.057 0.000 3.284 413 G HA2 -0.002 3.958 3.960 0.000 0.000 0.236 413 G HA3 -0.002 3.958 3.960 0.000 0.000 0.236 413 G C 1.610 176.541 174.900 0.051 0.000 1.158 413 G CA -0.298 44.834 45.100 0.053 0.000 0.774 413 G HN 0.194 nan 8.290 nan 0.000 0.545 414 R N -0.405 120.135 120.500 0.068 0.000 2.066 414 R HA -0.080 4.260 4.340 0.000 0.000 0.232 414 R C 2.024 178.387 176.300 0.105 0.000 1.131 414 R CA 1.157 57.282 56.100 0.043 0.000 0.955 414 R CB -0.343 29.960 30.300 0.006 0.000 0.851 414 R HN 0.324 nan 8.270 nan 0.000 0.432 415 F N 1.128 121.089 119.950 0.019 0.000 2.095 415 F HA -0.172 4.355 4.527 0.000 0.000 0.298 415 F C 2.021 177.823 175.800 0.003 0.000 1.104 415 F CA 1.589 59.609 58.000 0.034 0.000 1.232 415 F CB -0.660 38.373 39.000 0.054 0.000 0.987 415 F HN 0.095 nan 8.300 nan 0.000 0.475 416 A N -0.065 122.686 122.820 -0.115 0.000 1.930 416 A HA -0.198 4.122 4.320 0.000 0.000 0.217 416 A C 2.319 179.793 177.584 -0.182 0.000 1.175 416 A CA 1.686 53.581 52.037 -0.238 0.000 0.627 416 A CB -0.825 18.120 19.000 -0.093 0.000 0.815 416 A HN 0.468 nan 8.150 nan 0.000 0.443 417 K N -0.337 120.004 120.400 -0.098 0.000 2.097 417 K HA -0.060 4.260 4.320 0.000 0.000 0.206 417 K C 1.814 178.354 176.600 -0.099 0.000 1.049 417 K CA 1.224 57.461 56.287 -0.083 0.000 0.933 417 K CB -0.288 32.179 32.500 -0.055 0.000 0.717 417 K HN 0.496 nan 8.250 nan 0.000 0.442 418 L N 0.651 121.813 121.223 -0.101 0.000 2.027 418 L HA -0.180 4.160 4.340 0.000 0.000 0.206 418 L C 2.265 179.054 176.870 -0.136 0.000 1.074 418 L CA 1.050 55.837 54.840 -0.088 0.000 0.745 418 L CB -0.371 41.672 42.059 -0.027 0.000 0.898 418 L HN 0.201 nan 8.230 nan 0.000 0.433 419 L N -0.491 120.589 121.223 -0.238 0.000 2.201 419 L HA -0.181 4.159 4.340 0.000 0.000 0.212 419 L C 2.082 178.845 176.870 -0.179 0.000 1.105 419 L CA 0.845 55.535 54.840 -0.250 0.000 0.775 419 L CB -0.347 41.458 42.059 -0.423 0.000 0.913 419 L HN 0.307 nan 8.230 nan 0.000 0.440 420 L N -0.340 120.787 121.223 -0.161 0.000 2.627 420 L HA -0.004 4.336 4.340 0.000 0.000 0.233 420 L C 1.867 178.679 176.870 -0.097 0.000 1.144 420 L CA -0.086 54.682 54.840 -0.120 0.000 0.892 420 L CB -0.260 41.734 42.059 -0.107 0.000 1.039 420 L HN 0.196 nan 8.230 nan 0.000 0.442 421 R N -0.521 119.920 120.500 -0.098 0.000 2.290 421 R HA 0.183 4.523 4.340 0.000 0.000 0.197 421 R C 1.893 178.137 176.300 -0.092 0.000 0.913 421 R CA 0.263 56.310 56.100 -0.089 0.000 1.040 421 R CB -0.199 30.050 30.300 -0.085 0.000 0.992 421 R HN 0.336 nan 8.270 nan 0.000 0.500 422 L N 0.786 121.953 121.223 -0.093 0.000 2.093 422 L HA -0.077 4.263 4.340 0.000 0.000 0.208 422 L C -0.665 176.157 176.870 -0.080 0.000 1.085 422 L CA 1.389 56.177 54.840 -0.087 0.000 0.755 422 L CB -1.267 40.744 42.059 -0.080 0.000 0.904 422 L HN 0.051 nan 8.230 nan 0.000 0.435 423 P HA -0.091 nan 4.420 nan 0.000 0.217 423 P C 1.499 178.759 177.300 -0.066 0.000 1.151 423 P CA 1.412 64.473 63.100 -0.065 0.000 0.828 423 P CB 0.083 31.748 31.700 -0.060 0.000 0.788 424 A N -0.450 122.327 122.820 -0.072 0.000 1.898 424 A HA -0.155 4.165 4.320 0.000 0.000 0.216 424 A C 2.094 179.625 177.584 -0.088 0.000 1.181 424 A CA 1.271 53.264 52.037 -0.073 0.000 0.620 424 A CB -1.639 17.317 19.000 -0.074 0.000 0.819 424 A HN 0.143 nan 8.150 nan 0.000 0.442 425 L N -0.242 120.919 121.223 -0.104 0.000 2.083 425 L HA -0.125 4.215 4.340 0.000 0.000 0.209 425 L C 2.379 179.175 176.870 -0.123 0.000 1.083 425 L CA 2.425 57.187 54.840 -0.130 0.000 0.752 425 L CB -0.558 41.418 42.059 -0.139 0.000 0.899 425 L HN 0.408 nan 8.230 nan 0.000 0.433 426 R N -0.795 119.646 120.500 -0.099 0.000 2.066 426 R HA -0.115 4.225 4.340 0.000 0.000 0.232 426 R C 2.558 178.811 176.300 -0.079 0.000 1.131 426 R CA 1.896 57.942 56.100 -0.089 0.000 0.955 426 R CB -1.077 29.182 30.300 -0.067 0.000 0.851 426 R HN 0.484 nan 8.270 nan 0.000 0.432 427 S N -0.427 115.234 115.700 -0.066 0.000 2.356 427 S HA -0.045 4.425 4.470 0.000 0.000 0.223 427 S C 1.948 176.518 174.600 -0.050 0.000 1.032 427 S CA 1.423 59.593 58.200 -0.050 0.000 1.005 427 S CB -0.272 62.903 63.200 -0.042 0.000 0.867 427 S HN 0.403 nan 8.310 nan 0.000 0.449 428 I N 1.186 121.718 120.570 -0.063 0.000 2.252 428 I HA -0.075 4.095 4.170 0.000 0.000 0.245 428 I C 2.685 178.759 176.117 -0.071 0.000 1.102 428 I CA 1.099 62.364 61.300 -0.058 0.000 1.385 428 I CB -0.815 37.136 38.000 -0.082 0.000 1.064 428 I HN 0.454 nan 8.210 nan 0.000 0.414 429 G N 1.011 109.741 108.800 -0.117 0.000 2.418 429 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 429 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 429 G C 1.712 176.530 174.900 -0.138 0.000 1.158 429 G CA 0.485 45.484 45.100 -0.168 0.000 0.771 429 G HN 0.262 nan 8.290 nan 0.000 0.545 430 L N -0.092 121.078 121.223 -0.088 0.000 2.093 430 L HA -0.007 4.333 4.340 0.000 0.000 0.208 430 L C 2.753 179.614 176.870 -0.016 0.000 1.085 430 L CA 1.372 56.184 54.840 -0.047 0.000 0.755 430 L CB -0.234 41.806 42.059 -0.032 0.000 0.904 430 L HN 0.167 nan 8.230 nan 0.000 0.435 431 K N -0.003 120.396 120.400 -0.002 0.000 2.097 431 K HA -0.130 4.191 4.320 0.000 0.000 0.205 431 K C 2.061 178.743 176.600 0.137 0.000 1.050 431 K CA 1.634 57.947 56.287 0.044 0.000 0.938 431 K CB -0.680 31.866 32.500 0.076 0.000 0.718 431 K HN 0.243 nan 8.250 nan 0.000 0.442 432 C N 0.387 119.742 119.300 0.091 0.000 2.425 432 C HA 0.007 4.467 4.460 0.000 0.000 0.277 432 C C 2.504 177.504 174.990 0.016 0.000 1.280 432 C CA 0.516 59.590 59.018 0.093 0.000 1.744 432 C CB -0.947 26.796 27.740 0.005 0.000 1.989 432 C HN 0.474 nan 8.230 nan 0.000 0.491 433 L N 0.469 121.657 121.223 -0.058 0.000 2.046 433 L HA -0.170 4.170 4.340 0.000 0.000 0.208 433 L C 2.658 179.497 176.870 -0.051 0.000 1.077 433 L CA 1.568 56.334 54.840 -0.123 0.000 0.747 433 L CB -0.717 41.312 42.059 -0.049 0.000 0.896 433 L HN 0.461 nan 8.230 nan 0.000 0.432 434 E N -0.864 119.362 120.200 0.043 0.000 2.058 434 E HA -0.241 4.109 4.350 0.000 0.000 0.194 434 E C 2.160 178.703 176.600 -0.096 0.000 0.997 434 E CA 1.167 57.592 56.400 0.042 0.000 0.801 434 E CB -0.126 29.516 29.700 -0.097 0.000 0.746 434 E HN 0.544 nan 8.360 nan 0.000 0.450 435 H N 0.512 119.471 119.070 -0.184 0.000 2.319 435 H HA -0.116 4.440 4.556 0.000 0.000 0.299 435 H C 2.428 177.240 175.328 -0.860 0.000 1.092 435 H CA 1.157 56.905 56.048 -0.500 0.000 1.302 435 H CB -0.232 29.276 29.762 -0.424 0.000 1.373 435 H HN 0.160 nan 8.280 nan 0.000 0.497 436 L N -0.282 120.720 121.223 -0.368 0.000 2.042 436 L HA -0.198 4.142 4.340 0.000 0.000 0.210 436 L C 2.551 179.322 176.870 -0.165 0.000 1.076 436 L CA 1.201 55.892 54.840 -0.249 0.000 0.749 436 L CB -0.605 41.358 42.059 -0.160 0.000 0.893 436 L HN 0.141 nan 8.230 nan 0.000 0.432 437 F N -1.287 118.658 119.950 -0.007 0.000 2.171 437 F HA -0.276 4.251 4.527 0.000 0.000 0.300 437 F C 2.369 178.196 175.800 0.045 0.000 1.090 437 F CA 1.060 59.081 58.000 0.035 0.000 1.293 437 F CB -0.305 38.718 39.000 0.037 0.000 1.013 437 F HN 0.002 nan 8.300 nan 0.000 0.486 438 F N 0.331 120.290 119.950 0.015 0.000 2.113 438 F HA -0.185 4.342 4.527 0.000 0.000 0.297 438 F C 2.038 177.912 175.800 0.123 0.000 1.103 438 F CA 1.324 59.325 58.000 0.001 0.000 1.248 438 F CB -0.961 37.971 39.000 -0.114 0.000 0.999 438 F HN -0.091 nan 8.300 nan 0.000 0.475 439 F N 0.609 120.572 119.950 0.023 0.000 2.126 439 F HA -0.248 4.279 4.527 0.000 0.000 0.299 439 F C 2.609 178.345 175.800 -0.108 0.000 1.096 439 F CA 1.288 59.233 58.000 -0.091 0.000 1.255 439 F CB -0.596 38.432 39.000 0.046 0.000 0.997 439 F HN -0.043 nan 8.300 nan 0.000 0.479 440 K N 0.840 121.333 120.400 0.156 0.000 2.097 440 K HA -0.211 4.109 4.320 0.000 0.000 0.206 440 K C 2.077 178.701 176.600 0.041 0.000 1.049 440 K CA 1.129 57.478 56.287 0.105 0.000 0.933 440 K CB -0.271 32.315 32.500 0.143 0.000 0.717 440 K HN 0.198 nan 8.250 nan 0.000 0.442 441 L N 1.424 122.650 121.223 0.005 0.000 2.027 441 L HA -0.138 4.202 4.340 0.000 0.000 0.206 441 L C 2.057 178.858 176.870 -0.115 0.000 1.074 441 L CA 1.388 56.207 54.840 -0.035 0.000 0.745 441 L CB -0.384 41.665 42.059 -0.017 0.000 0.898 441 L HN 0.191 nan 8.230 nan 0.000 0.433 442 I N 0.015 120.421 120.570 -0.274 0.000 2.335 442 I HA -0.148 4.023 4.170 0.000 0.000 0.251 442 I C 2.145 178.192 176.117 -0.117 0.000 1.129 442 I CA 1.561 62.699 61.300 -0.270 0.000 1.402 442 I CB -1.682 36.045 38.000 -0.454 0.000 1.069 442 I HN 0.600 nan 8.210 nan 0.000 0.424 443 G N 0.616 109.373 108.800 -0.072 0.000 2.279 443 G HA2 -0.250 3.710 3.960 0.000 0.000 0.223 443 G HA3 -0.250 3.710 3.960 0.000 0.000 0.223 443 G C 0.234 175.116 174.900 -0.029 0.000 1.015 443 G CA 0.332 45.412 45.100 -0.033 0.000 0.621 443 G HN 0.514 nan 8.290 nan 0.000 0.506 444 D N 0.589 120.961 120.400 -0.047 0.000 2.384 444 D HA 0.473 5.113 4.640 0.000 0.000 0.244 444 D C 0.446 176.712 176.300 -0.057 0.000 1.251 444 D CA 0.779 54.748 54.000 -0.053 0.000 0.961 444 D CB -0.309 40.452 40.800 -0.066 0.000 1.116 444 D HN 1.021 nan 8.370 nan 0.000 0.484 445 T N -0.686 113.818 114.554 -0.084 0.000 1.884 445 T HA -0.062 4.288 4.350 0.000 0.000 0.603 445 T C -2.582 172.100 174.700 -0.030 0.000 0.914 445 T CA -0.360 61.682 62.100 -0.097 0.000 3.205 445 T CB -1.317 67.448 68.868 -0.171 0.000 1.886 445 T HN 0.479 nan 8.240 nan 0.000 0.439 446 P HA 0.458 nan 4.420 nan 0.000 0.267 446 P C -0.046 177.264 177.300 0.017 0.000 1.205 446 P CA -0.207 62.892 63.100 -0.001 0.000 0.765 446 P CB 0.461 32.158 31.700 -0.005 0.000 0.828 447 I N 2.838 123.426 120.570 0.031 0.000 2.418 447 I HA 0.239 4.409 4.170 0.000 0.000 0.287 447 I C 0.456 176.597 176.117 0.041 0.000 1.008 447 I CA -0.731 60.595 61.300 0.042 0.000 1.104 447 I CB 1.550 39.582 38.000 0.054 0.000 1.264 447 I HN 0.186 nan 8.210 nan 0.000 0.438 448 D N 3.227 123.656 120.400 0.049 0.000 2.371 448 D HA 0.028 4.668 4.640 0.000 0.000 0.242 448 D C 1.415 177.760 176.300 0.075 0.000 1.218 448 D CA 0.243 54.285 54.000 0.070 0.000 0.945 448 D CB 1.305 42.166 40.800 0.102 0.000 1.137 448 D HN 0.669 nan 8.370 nan 0.000 0.464 449 T N -1.636 112.976 114.554 0.096 0.000 2.720 449 T HA -0.220 4.130 4.350 0.000 0.000 0.268 449 T C 1.934 176.692 174.700 0.097 0.000 1.037 449 T CA 0.956 63.104 62.100 0.080 0.000 1.144 449 T CB -0.519 68.391 68.868 0.070 0.000 0.864 449 T HN 0.472 nan 8.240 nan 0.000 0.444 450 F N 0.514 120.410 119.950 -0.090 0.000 2.187 450 F HA 0.114 4.641 4.527 0.000 0.000 0.295 450 F C 2.192 177.808 175.800 -0.307 0.000 1.091 450 F CA 0.190 58.032 58.000 -0.263 0.000 1.308 450 F CB 0.002 38.694 39.000 -0.514 0.000 1.030 450 F HN 0.140 nan 8.300 nan 0.000 0.487 451 L N 0.588 121.761 121.223 -0.084 0.000 2.046 451 L HA -0.232 4.108 4.340 0.000 0.000 0.208 451 L C 2.253 179.013 176.870 -0.183 0.000 1.077 451 L CA 1.710 56.384 54.840 -0.276 0.000 0.747 451 L CB -0.823 41.150 42.059 -0.143 0.000 0.896 451 L HN 0.247 nan 8.230 nan 0.000 0.432 452 M N -0.250 119.321 119.600 -0.048 0.000 2.117 452 M HA -0.215 4.265 4.480 0.000 0.000 0.262 452 M C 2.214 178.512 176.300 -0.003 0.000 1.065 452 M CA 1.926 57.222 55.300 -0.007 0.000 1.114 452 M CB -0.533 32.083 32.600 0.026 0.000 1.361 452 M HN 0.470 nan 8.290 nan 0.000 0.408 453 E N -0.729 119.473 120.200 0.003 0.000 2.110 453 E HA -0.211 4.139 4.350 0.000 0.000 0.193 453 E C 1.766 178.356 176.600 -0.016 0.000 0.988 453 E CA 1.382 57.792 56.400 0.017 0.000 0.804 453 E CB 0.018 29.745 29.700 0.045 0.000 0.745 453 E HN 0.413 nan 8.360 nan 0.000 0.458 454 M N 0.236 119.742 119.600 -0.155 0.000 2.296 454 M HA -0.082 4.398 4.480 0.000 0.000 0.265 454 M C 2.038 178.320 176.300 -0.030 0.000 1.064 454 M CA 1.060 56.188 55.300 -0.287 0.000 1.109 454 M CB -0.459 31.507 32.600 -1.056 0.000 1.396 454 M HN 0.225 nan 8.290 nan 0.000 0.430 455 L N -0.673 120.550 121.223 -0.000 0.000 2.554 455 L HA 0.010 4.350 4.340 0.000 0.000 0.226 455 L C 0.538 177.590 176.870 0.303 0.000 1.137 455 L CA -0.089 54.849 54.840 0.162 0.000 0.863 455 L CB -0.332 41.759 42.059 0.053 0.000 0.985 455 L HN 0.256 nan 8.230 nan 0.000 0.451 456 E N 0.741 121.042 120.200 0.168 0.000 2.390 456 E HA 0.355 4.705 4.350 0.000 0.000 0.261 456 E C 0.263 176.951 176.600 0.146 0.000 1.076 456 E CA -0.391 56.093 56.400 0.140 0.000 0.905 456 E CB 0.898 30.648 29.700 0.082 0.000 0.984 456 E HN 0.185 nan 8.360 nan 0.000 0.427 457 A N 3.113 125.995 122.820 0.104 0.000 2.425 457 A HA 0.278 4.598 4.320 0.000 0.000 0.242 457 A C -1.780 175.849 177.584 0.075 0.000 1.077 457 A CA -1.032 51.053 52.037 0.080 0.000 0.781 457 A CB -0.536 18.488 19.000 0.041 0.000 1.020 457 A HN 0.434 nan 8.150 nan 0.000 0.494 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.142 63.100 0.070 0.000 0.800 458 P CB 0.000 31.738 31.700 0.064 0.000 0.726