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 1mfb_1_H DATA FIRST_RESID 251 DATA SEQUENCE EVQVQQSGTV LARPGASVKM ScKASGYTFT NYWMHWIKQR PGQGLEWIGA DATA SEQUENCE IYPGNSATFY NHKFRAKTKL TAVTSTITAY MELSSLTNED SAVYYcTRGG DATA SEQUENCE HGYYGDYWGQ GASLTVSSAK TTPPSVYPLA PGSXXXXXXM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.526 176.600 -0.123 0.000 1.382 251 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 251 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 252 V N 1.861 121.604 119.914 -0.285 0.000 2.686 252 V HA 0.293 4.402 4.120 -0.018 0.000 0.295 252 V C -0.340 175.574 176.094 -0.300 0.000 1.055 252 V CA 0.447 62.544 62.300 -0.337 0.000 1.050 252 V CB 1.144 32.464 31.823 -0.838 0.000 0.984 252 V HN 0.371 nan 8.190 nan 0.000 0.482 253 Q N 3.052 122.795 119.800 -0.094 0.000 2.309 253 Q HA 0.562 4.891 4.340 -0.018 0.000 0.273 253 Q C -1.791 174.231 176.000 0.037 0.000 1.040 253 Q CA -0.670 55.109 55.803 -0.039 0.000 0.834 253 Q CB 2.904 31.624 28.738 -0.030 0.000 1.345 253 Q HN 0.479 nan 8.270 nan 0.000 0.414 254 V N 2.500 122.444 119.914 0.051 0.000 2.380 254 V HA 0.256 4.365 4.120 -0.018 0.000 0.286 254 V C -0.811 175.308 176.094 0.041 0.000 1.015 254 V CA -0.676 61.661 62.300 0.062 0.000 0.834 254 V CB 1.531 33.405 31.823 0.084 0.000 1.009 254 V HN 0.683 nan 8.190 nan 0.000 0.428 255 Q N 3.906 123.712 119.800 0.010 0.000 2.303 255 Q HA 0.533 4.862 4.340 -0.018 0.000 0.257 255 Q C -0.542 175.463 176.000 0.007 0.000 0.941 255 Q CA -0.201 55.607 55.803 0.008 0.000 0.931 255 Q CB 1.938 30.668 28.738 -0.014 0.000 1.215 255 Q HN 0.650 nan 8.270 nan 0.000 0.437 256 Q N 0.854 120.674 119.800 0.033 0.000 2.257 256 Q HA 0.429 4.758 4.340 -0.018 0.000 0.262 256 Q C -0.291 175.743 176.000 0.057 0.000 0.997 256 Q CA -0.667 55.166 55.803 0.049 0.000 0.873 256 Q CB 1.882 30.664 28.738 0.073 0.000 1.312 256 Q HN 0.755 nan 8.270 nan 0.000 0.450 257 S N -0.023 115.724 115.700 0.079 0.000 2.596 257 S HA 0.395 4.854 4.470 -0.018 0.000 0.260 257 S C 0.490 175.132 174.600 0.070 0.000 1.336 257 S CA -0.475 57.770 58.200 0.074 0.000 0.993 257 S CB 0.599 63.855 63.200 0.094 0.000 0.923 257 S HN 0.719 nan 8.310 nan 0.000 0.567 258 G N -0.193 108.641 108.800 0.057 0.000 2.543 258 G HA2 0.493 4.442 3.960 -0.018 0.000 0.267 258 G HA3 0.493 4.442 3.960 -0.018 0.000 0.267 258 G C -0.342 174.589 174.900 0.052 0.000 1.406 258 G CA -0.826 44.303 45.100 0.048 0.000 1.048 258 G HN 0.763 nan 8.290 nan 0.000 0.548 259 T N -0.325 114.254 114.554 0.042 0.000 2.940 259 T HA 0.382 4.721 4.350 -0.018 0.000 0.309 259 T C -0.072 174.655 174.700 0.045 0.000 1.056 259 T CA 0.175 62.301 62.100 0.044 0.000 1.137 259 T CB 1.059 69.942 68.868 0.025 0.000 0.976 259 T HN 0.327 nan 8.240 nan 0.000 0.547 260 V N 3.750 123.699 119.914 0.058 0.000 2.841 260 V HA 0.517 4.626 4.120 -0.018 0.000 0.310 260 V C -0.485 175.654 176.094 0.075 0.000 1.090 260 V CA -0.926 61.408 62.300 0.057 0.000 0.930 260 V CB 2.177 34.031 31.823 0.052 0.000 1.014 260 V HN 0.718 nan 8.190 nan 0.000 0.425 261 L N 3.547 124.815 121.223 0.075 0.000 2.356 261 L HA 0.933 5.262 4.340 -0.018 0.000 0.277 261 L C -0.251 176.683 176.870 0.107 0.000 0.996 261 L CA -0.285 54.622 54.840 0.112 0.000 0.822 261 L CB 1.638 43.762 42.059 0.109 0.000 1.256 261 L HN 0.902 nan 8.230 nan 0.000 0.413 262 A N 5.364 128.255 122.820 0.118 0.000 2.515 262 A HA 0.816 5.125 4.320 -0.018 0.000 0.296 262 A C -1.174 176.464 177.584 0.090 0.000 1.094 262 A CA -0.821 51.268 52.037 0.086 0.000 0.718 262 A CB 1.966 21.002 19.000 0.060 0.000 1.307 262 A HN 0.670 nan 8.150 nan 0.000 0.408 263 R N 0.248 120.785 120.500 0.062 0.000 2.643 263 R HA 0.486 4.815 4.340 -0.018 0.000 0.272 263 R C -2.754 173.565 176.300 0.031 0.000 0.995 263 R CA -2.003 54.124 56.100 0.045 0.000 1.032 263 R CB 0.402 30.721 30.300 0.033 0.000 1.126 263 R HN 0.402 nan 8.270 nan 0.000 0.505 264 P HA -0.029 nan 4.420 nan 0.000 0.264 264 P C 0.700 178.006 177.300 0.010 0.000 1.183 264 P CA 1.123 64.232 63.100 0.015 0.000 0.763 264 P CB 0.401 32.103 31.700 0.004 0.000 0.807 265 G N 1.340 110.146 108.800 0.010 0.000 2.258 265 G HA2 -0.197 3.752 3.960 -0.018 0.000 0.233 265 G HA3 -0.197 3.752 3.960 -0.018 0.000 0.233 265 G C 0.592 175.495 174.900 0.004 0.000 1.006 265 G CA 0.122 45.225 45.100 0.004 0.000 0.620 265 G HN 0.835 nan 8.290 nan 0.000 0.511 266 A N -0.307 122.518 122.820 0.008 0.000 2.256 266 A HA 0.823 5.132 4.320 -0.018 0.000 0.276 266 A C 0.798 178.380 177.584 -0.002 0.000 1.259 266 A CA 1.215 53.255 52.037 0.005 0.000 0.813 266 A CB 0.657 19.664 19.000 0.013 0.000 1.200 266 A HN 1.742 nan 8.150 nan 0.000 0.506 267 S N -2.371 113.323 115.700 -0.009 0.000 2.564 267 S HA 0.658 5.118 4.470 -0.018 0.000 0.274 267 S C -1.046 173.537 174.600 -0.028 0.000 1.124 267 S CA 0.094 58.280 58.200 -0.023 0.000 0.869 267 S CB 1.314 64.498 63.200 -0.027 0.000 1.105 267 S HN 1.962 nan 8.310 nan 0.000 0.472 268 V N 1.043 120.928 119.914 -0.048 0.000 3.087 268 V HA 0.797 4.906 4.120 -0.018 0.000 0.306 268 V C -1.181 174.870 176.094 -0.070 0.000 1.187 268 V CA -1.055 61.217 62.300 -0.047 0.000 0.999 268 V CB 1.697 33.493 31.823 -0.045 0.000 1.049 268 V HN 0.908 nan 8.190 nan 0.000 0.431 269 K N 2.780 123.156 120.400 -0.041 0.000 2.358 269 K HA 0.786 5.095 4.320 -0.018 0.000 0.260 269 K C -0.854 175.766 176.600 0.034 0.000 0.956 269 K CA -0.556 55.718 56.287 -0.020 0.000 0.834 269 K CB 1.795 34.290 32.500 -0.009 0.000 1.102 269 K HN 0.899 nan 8.250 nan 0.000 0.431 270 M N 2.182 121.787 119.600 0.009 0.000 2.537 270 M HA 0.417 4.886 4.480 -0.018 0.000 0.324 270 M C -0.606 175.835 176.300 0.235 0.000 1.187 270 M CA -0.802 54.551 55.300 0.089 0.000 0.993 270 M CB 2.170 34.781 32.600 0.018 0.000 1.666 270 M HN 0.789 nan 8.290 nan 0.000 0.461 271 S N 0.373 116.230 115.700 0.262 0.000 2.569 271 S HA 0.761 5.220 4.470 -0.018 0.000 0.280 271 S C -1.322 173.355 174.600 0.128 0.000 1.111 271 S CA -0.839 57.434 58.200 0.122 0.000 0.887 271 S CB 1.873 65.014 63.200 -0.098 0.000 1.095 271 S HN 0.808 nan 8.310 nan 0.000 0.476 272 c N 2.193 120.799 118.600 0.009 0.000 2.446 272 c HA 0.694 5.253 4.570 -0.018 0.000 0.329 272 c C -0.519 173.511 174.090 -0.100 0.000 1.166 272 c CA -0.716 55.574 56.329 -0.064 0.000 1.341 272 c CB 1.365 43.754 42.510 -0.202 0.000 1.970 272 c HN 0.845 nan 8.230 nan 0.000 0.452 273 K N 2.154 122.491 120.400 -0.105 0.000 2.206 273 K HA 0.739 5.049 4.320 -0.018 0.000 0.264 273 K C -0.168 176.351 176.600 -0.134 0.000 0.967 273 K CA 0.038 56.223 56.287 -0.169 0.000 0.844 273 K CB 1.910 34.322 32.500 -0.147 0.000 1.099 273 K HN 0.866 nan 8.250 nan 0.000 0.441 274 A N 2.126 124.809 122.820 -0.228 0.000 2.304 274 A HA 0.629 4.938 4.320 -0.018 0.000 0.301 274 A C -0.549 176.887 177.584 -0.247 0.000 1.132 274 A CA -0.263 51.666 52.037 -0.180 0.000 0.819 274 A CB 0.675 19.513 19.000 -0.270 0.000 1.094 274 A HN 0.603 nan 8.150 nan 0.000 0.492 275 S N -0.782 114.828 115.700 -0.150 0.000 2.536 275 S HA 0.653 5.112 4.470 -0.018 0.000 0.271 275 S C 0.458 175.034 174.600 -0.039 0.000 1.134 275 S CA 0.224 58.345 58.200 -0.131 0.000 0.897 275 S CB 1.742 64.895 63.200 -0.078 0.000 1.094 275 S HN 2.362 nan 8.310 nan 0.000 0.473 276 G N 1.249 110.024 108.800 -0.041 0.000 2.141 276 G HA2 -0.185 3.764 3.960 -0.018 0.000 0.231 276 G HA3 -0.185 3.764 3.960 -0.018 0.000 0.231 276 G C -0.385 174.627 174.900 0.186 0.000 0.984 276 G CA 0.853 45.983 45.100 0.049 0.000 0.660 276 G HN 1.430 nan 8.290 nan 0.000 0.525 277 Y N -3.102 117.197 120.300 -0.002 0.000 2.750 277 Y HA 0.683 5.222 4.550 -0.019 0.000 0.335 277 Y C -0.087 175.898 175.900 0.141 0.000 1.252 277 Y CA -0.935 57.209 58.100 0.074 0.000 1.064 277 Y CB 0.190 38.666 38.460 0.027 0.000 1.321 277 Y HN 0.148 nan 8.280 nan 0.000 0.451 278 T N 3.420 118.187 114.554 0.354 0.000 2.855 278 T HA 0.082 4.421 4.350 -0.018 0.000 0.290 278 T C 0.575 175.476 174.700 0.335 0.000 0.941 278 T CA -0.059 62.184 62.100 0.238 0.000 1.030 278 T CB -0.438 68.559 68.868 0.215 0.000 0.935 278 T HN 0.603 nan 8.240 nan 0.000 0.564 279 F N 3.869 123.752 119.950 -0.110 0.000 2.111 279 F HA -0.237 4.280 4.527 -0.018 0.000 0.300 279 F C 2.517 178.309 175.800 -0.014 0.000 1.088 279 F CA 2.178 60.120 58.000 -0.097 0.000 1.243 279 F CB -0.656 38.226 39.000 -0.197 0.000 0.996 279 F HN 0.582 nan 8.300 nan 0.000 0.483 280 T N -3.329 111.207 114.554 -0.030 0.000 3.118 280 T HA -0.059 4.281 4.350 -0.018 0.000 0.260 280 T C 1.409 175.865 174.700 -0.406 0.000 1.139 280 T CA 1.194 63.120 62.100 -0.291 0.000 1.085 280 T CB -0.746 68.033 68.868 -0.147 0.000 0.934 280 T HN 0.428 nan 8.240 nan 0.000 0.518 281 N N -0.489 118.102 118.700 -0.181 0.000 2.280 281 N HA 0.213 4.942 4.740 -0.018 0.000 0.192 281 N C -0.940 174.387 175.510 -0.306 0.000 1.109 281 N CA -0.131 52.778 53.050 -0.234 0.000 0.855 281 N CB 0.377 38.721 38.487 -0.239 0.000 0.974 281 N HN 0.366 nan 8.380 nan 0.000 0.482 282 Y N -1.158 119.108 120.300 -0.056 0.000 2.570 282 Y HA 0.385 4.925 4.550 -0.017 0.000 0.345 282 Y C -0.756 175.126 175.900 -0.030 0.000 1.014 282 Y CA -1.156 57.000 58.100 0.093 0.000 1.063 282 Y CB 0.780 39.333 38.460 0.155 0.000 1.272 282 Y HN -0.088 nan 8.280 nan 0.000 0.477 283 W N 2.029 123.515 121.300 0.310 0.000 2.375 283 W HA 0.609 5.258 4.660 -0.019 0.000 0.336 283 W C -0.426 176.160 176.519 0.111 0.000 1.160 283 W CA -0.599 56.858 57.345 0.186 0.000 1.266 283 W CB 0.998 30.549 29.460 0.153 0.000 1.195 283 W HN 0.212 nan 8.180 nan 0.000 0.599 284 M N 3.398 123.141 119.600 0.239 0.000 2.167 284 M HA 0.330 4.800 4.480 -0.018 0.000 0.333 284 M C -0.959 175.406 176.300 0.108 0.000 1.030 284 M CA -0.163 55.211 55.300 0.124 0.000 0.963 284 M CB 0.587 33.210 32.600 0.038 0.000 1.589 284 M HN 0.376 nan 8.290 nan 0.000 0.431 285 H N 2.664 121.747 119.070 0.022 0.000 2.533 285 H HA 0.413 4.958 4.556 -0.018 0.000 0.343 285 H C -1.529 173.720 175.328 -0.131 0.000 1.160 285 H CA -0.280 55.825 56.048 0.095 0.000 1.218 285 H CB 1.307 31.221 29.762 0.252 0.000 1.566 285 H HN 0.701 nan 8.280 nan 0.000 0.522 286 W N 1.986 123.295 121.300 0.015 0.000 2.656 286 W HA 0.403 5.052 4.660 -0.019 0.000 0.327 286 W C -0.686 175.807 176.519 -0.043 0.000 1.041 286 W CA -0.395 56.942 57.345 -0.014 0.000 1.229 286 W CB 1.248 30.666 29.460 -0.070 0.000 1.397 286 W HN 0.232 nan 8.180 nan 0.000 0.479 287 I N 2.955 123.688 120.570 0.271 0.000 2.569 287 I HA 0.334 4.493 4.170 -0.018 0.000 0.296 287 I C -0.341 175.912 176.117 0.226 0.000 1.028 287 I CA -1.574 59.856 61.300 0.218 0.000 1.082 287 I CB 1.859 40.005 38.000 0.244 0.000 1.264 287 I HN 0.371 nan 8.210 nan 0.000 0.429 288 K N 5.300 125.740 120.400 0.066 0.000 2.235 288 K HA 0.398 4.707 4.320 -0.018 0.000 0.266 288 K C -0.796 175.802 176.600 -0.003 0.000 0.980 288 K CA -0.480 55.705 56.287 -0.169 0.000 0.849 288 K CB 1.587 33.979 32.500 -0.180 0.000 1.098 288 K HN 0.676 nan 8.250 nan 0.000 0.445 289 Q N 4.795 124.582 119.800 -0.022 0.000 2.357 289 Q HA 0.232 4.561 4.340 -0.018 0.000 0.266 289 Q C -1.127 174.881 176.000 0.013 0.000 1.021 289 Q CA -0.774 55.090 55.803 0.101 0.000 0.784 289 Q CB 1.199 30.112 28.738 0.292 0.000 1.243 289 Q HN 0.466 nan 8.270 nan 0.000 0.465 290 R N 4.729 125.252 120.500 0.039 0.000 2.265 290 R HA 0.239 4.568 4.340 -0.018 0.000 0.319 290 R C -1.689 174.649 176.300 0.063 0.000 1.006 290 R CA -1.764 54.362 56.100 0.044 0.000 0.880 290 R CB 1.155 31.493 30.300 0.063 0.000 1.077 290 R HN 0.606 nan 8.270 nan 0.000 0.454 291 P HA -0.239 nan 4.420 nan 0.000 0.232 291 P C 0.407 177.746 177.300 0.066 0.000 1.135 291 P CA 1.672 64.816 63.100 0.073 0.000 0.969 291 P CB 0.210 31.956 31.700 0.077 0.000 0.777 292 G N -2.678 106.158 108.800 0.060 0.000 3.582 292 G HA2 0.481 4.431 3.960 -0.018 0.000 0.302 292 G HA3 0.481 4.431 3.960 -0.018 0.000 0.302 292 G C 0.080 175.011 174.900 0.052 0.000 1.418 292 G CA 0.398 45.530 45.100 0.053 0.000 0.718 292 G HN 0.401 nan 8.290 nan 0.000 0.479 293 Q N -0.237 119.598 119.800 0.059 0.000 1.985 293 Q HA 0.634 4.964 4.340 -0.018 0.000 0.199 293 Q C 1.230 177.273 176.000 0.072 0.000 0.776 293 Q CA 0.925 56.766 55.803 0.063 0.000 0.988 293 Q CB 0.077 nan 28.738 nan 0.000 1.224 293 Q HN 2.473 nan 8.270 nan 0.000 0.432 294 G N 0.135 108.977 108.800 0.069 0.000 2.645 294 G HA2 -0.135 3.814 3.960 -0.018 0.000 0.246 294 G HA3 -0.135 3.814 3.960 -0.018 0.000 0.246 294 G C -0.087 174.872 174.900 0.098 0.000 1.322 294 G CA -0.157 44.987 45.100 0.074 0.000 0.898 294 G HN 0.942 nan 8.290 nan 0.000 0.573 295 L N 0.320 121.607 121.223 0.106 0.000 2.322 295 L HA 0.690 5.020 4.340 -0.018 0.000 0.279 295 L C 0.458 177.411 176.870 0.139 0.000 1.036 295 L CA -0.574 54.348 54.840 0.137 0.000 0.807 295 L CB 1.626 43.778 42.059 0.155 0.000 1.226 295 L HN 0.663 nan 8.230 nan 0.000 0.433 296 E N 1.086 121.381 120.200 0.158 0.000 2.293 296 E HA 0.194 4.533 4.350 -0.018 0.000 0.270 296 E C -1.771 174.935 176.600 0.177 0.000 0.879 296 E CA -0.735 55.787 56.400 0.204 0.000 0.756 296 E CB 2.784 32.665 29.700 0.303 0.000 1.208 296 E HN 0.437 nan 8.360 nan 0.000 0.428 297 W N 4.808 126.097 121.300 -0.018 0.000 2.322 297 W HA 0.322 4.971 4.660 -0.018 0.000 0.307 297 W C -0.141 176.315 176.519 -0.105 0.000 1.220 297 W CA -0.208 57.090 57.345 -0.080 0.000 1.210 297 W CB 0.443 29.832 29.460 -0.118 0.000 1.223 297 W HN 0.625 nan 8.180 nan 0.000 0.511 298 I N 4.445 124.598 120.570 -0.695 0.000 2.429 298 I HA 0.318 4.477 4.170 -0.018 0.000 0.247 298 I C 1.386 176.887 176.117 -1.028 0.000 1.099 298 I CA 1.040 61.810 61.300 -0.884 0.000 1.422 298 I CB -0.360 37.233 38.000 -0.678 0.000 1.112 298 I HN 0.597 nan 8.210 nan 0.000 0.430 299 G N -0.043 107.908 108.800 -1.414 0.000 2.313 299 G HA2 0.600 4.549 3.960 -0.018 0.000 0.296 299 G HA3 0.600 4.549 3.960 -0.018 0.000 0.296 299 G C -2.115 172.444 174.900 -0.568 0.000 1.356 299 G CA 0.046 44.372 45.100 -1.289 0.000 0.833 299 G HN 0.322 nan 8.290 nan 0.000 0.552 300 A N -0.781 121.890 122.820 -0.248 0.000 2.549 300 A HA 0.858 5.167 4.320 -0.018 0.000 0.297 300 A C -1.408 176.292 177.584 0.193 0.000 1.061 300 A CA -0.419 51.596 52.037 -0.037 0.000 0.690 300 A CB 1.727 20.525 19.000 -0.336 0.000 1.287 300 A HN 1.817 nan 8.150 nan 0.000 0.402 301 I N 0.464 121.199 120.570 0.275 0.000 2.608 301 I HA 0.562 4.721 4.170 -0.018 0.000 0.295 301 I C -1.792 174.378 176.117 0.089 0.000 1.049 301 I CA -0.834 60.596 61.300 0.217 0.000 1.063 301 I CB 1.801 39.865 38.000 0.106 0.000 1.248 301 I HN 0.722 nan 8.210 nan 0.000 0.424 302 Y N 9.491 129.544 120.300 -0.411 0.000 2.595 302 Y HA 0.487 5.027 4.550 -0.018 0.000 0.336 302 Y C -2.157 173.460 175.900 -0.472 0.000 0.996 302 Y CA -2.506 55.074 58.100 -0.865 0.000 1.260 302 Y CB 0.899 38.500 38.460 -1.432 0.000 1.108 302 Y HN 0.443 nan 8.280 nan 0.000 0.509 303 P HA -0.110 nan 4.420 nan 0.000 0.219 303 P C 1.613 178.653 177.300 -0.433 0.000 1.146 303 P CA 1.806 64.600 63.100 -0.510 0.000 0.808 303 P CB 0.317 31.541 31.700 -0.793 0.000 0.779 304 G N 0.701 109.086 108.800 -0.693 0.000 2.469 304 G HA2 -0.263 3.687 3.960 -0.018 0.000 0.219 304 G HA3 -0.263 3.687 3.960 -0.018 0.000 0.219 304 G C 0.930 175.732 174.900 -0.164 0.000 1.150 304 G CA 1.419 46.271 45.100 -0.413 0.000 0.763 304 G HN 0.441 nan 8.290 nan 0.000 0.561 305 N N -2.903 115.739 118.700 -0.098 0.000 2.217 305 N HA 0.154 4.883 4.740 -0.018 0.000 0.239 305 N C 0.451 175.959 175.510 -0.002 0.000 1.330 305 N CA 0.390 53.435 53.050 -0.008 0.000 0.838 305 N CB 0.225 38.743 38.487 0.051 0.000 1.287 305 N HN -0.047 nan 8.380 nan 0.000 0.498 306 S N -0.807 114.868 115.700 -0.041 0.000 3.521 306 S HA -0.212 4.247 4.470 -0.018 0.000 0.362 306 S C 0.561 175.177 174.600 0.026 0.000 1.044 306 S CA 0.605 58.798 58.200 -0.010 0.000 1.091 306 S CB -1.919 61.290 63.200 0.014 0.000 0.908 306 S HN 0.921 nan 8.310 nan 0.000 0.473 307 A N 1.312 124.152 122.820 0.033 0.000 2.445 307 A HA 0.589 4.899 4.320 -0.018 0.000 0.242 307 A C 0.796 178.462 177.584 0.137 0.000 1.075 307 A CA 0.588 52.663 52.037 0.063 0.000 0.777 307 A CB 0.374 19.429 19.000 0.092 0.000 1.013 307 A HN 0.902 nan 8.150 nan 0.000 0.493 308 T N -1.412 113.202 114.554 0.100 0.000 2.896 308 T HA 0.743 5.083 4.350 -0.018 0.000 0.297 308 T C -0.874 173.818 174.700 -0.013 0.000 1.108 308 T CA -0.510 61.663 62.100 0.121 0.000 1.004 308 T CB 1.116 69.997 68.868 0.023 0.000 1.159 308 T HN 0.353 nan 8.240 nan 0.000 0.499 309 F N 0.681 120.670 119.950 0.066 0.000 2.556 309 F HA 0.679 5.195 4.527 -0.018 0.000 0.314 309 F C -1.066 174.688 175.800 -0.075 0.000 1.106 309 F CA -0.825 57.263 58.000 0.146 0.000 0.911 309 F CB 2.034 41.189 39.000 0.258 0.000 1.190 309 F HN 0.596 nan 8.300 nan 0.000 0.448 310 Y N 1.225 121.640 120.300 0.190 0.000 2.524 310 Y HA 0.320 4.859 4.550 -0.018 0.000 0.344 310 Y C 0.062 175.990 175.900 0.047 0.000 1.012 310 Y CA -1.223 56.863 58.100 -0.022 0.000 1.068 310 Y CB 1.408 39.885 38.460 0.027 0.000 1.249 310 Y HN 0.462 nan 8.280 nan 0.000 0.468 311 N N 1.075 119.844 118.700 0.115 0.000 2.520 311 N HA 0.003 4.732 4.740 -0.018 0.000 0.273 311 N C 0.641 176.313 175.510 0.270 0.000 1.155 311 N CA 0.459 53.683 53.050 0.289 0.000 0.967 311 N CB 0.448 39.187 38.487 0.420 0.000 1.092 311 N HN 0.807 nan 8.380 nan 0.000 0.457 312 H N 1.937 121.168 119.070 0.269 0.000 2.422 312 H HA -0.110 4.436 4.556 -0.018 0.000 0.298 312 H C 1.543 176.921 175.328 0.083 0.000 1.098 312 H CA 1.460 57.601 56.048 0.156 0.000 1.315 312 H CB 0.447 30.277 29.762 0.113 0.000 1.382 312 H HN 0.582 nan 8.280 nan 0.000 0.523 313 K N 0.376 120.876 120.400 0.168 0.000 2.209 313 K HA -0.120 4.189 4.320 -0.018 0.000 0.204 313 K C 0.447 176.886 176.600 -0.268 0.000 1.048 313 K CA 1.149 57.382 56.287 -0.091 0.000 0.940 313 K CB 0.145 32.541 32.500 -0.174 0.000 0.729 313 K HN 0.229 nan 8.250 nan 0.000 0.451 314 F N -0.623 119.384 119.950 0.095 0.000 2.678 314 F HA 0.255 4.771 4.527 -0.018 0.000 0.305 314 F C 1.859 177.679 175.800 0.034 0.000 1.090 314 F CA -0.372 57.671 58.000 0.071 0.000 1.272 314 F CB 0.317 39.364 39.000 0.078 0.000 1.060 314 F HN -0.142 nan 8.300 nan 0.000 0.576 315 R N 1.005 121.582 120.500 0.128 0.000 2.127 315 R HA -0.124 4.205 4.340 -0.018 0.000 0.238 315 R C 2.118 178.351 176.300 -0.112 0.000 1.134 315 R CA 1.460 57.505 56.100 -0.092 0.000 0.975 315 R CB -0.290 29.974 30.300 -0.060 0.000 0.865 315 R HN 0.222 nan 8.270 nan 0.000 0.447 316 A N -0.778 122.018 122.820 -0.040 0.000 2.132 316 A HA 0.014 4.323 4.320 -0.018 0.000 0.213 316 A C 1.818 179.390 177.584 -0.020 0.000 1.154 316 A CA 0.850 52.860 52.037 -0.045 0.000 0.753 316 A CB 0.006 18.984 19.000 -0.037 0.000 0.826 316 A HN 0.166 nan 8.150 nan 0.000 0.469 317 K N 0.181 120.598 120.400 0.028 0.000 2.244 317 K HA 0.051 4.361 4.320 -0.018 0.000 0.200 317 K C 0.497 177.130 176.600 0.055 0.000 1.052 317 K CA 1.452 57.779 56.287 0.065 0.000 0.980 317 K CB 0.088 32.680 32.500 0.153 0.000 0.838 317 K HN 0.389 nan 8.250 nan 0.000 0.481 318 T N -1.169 113.432 114.554 0.078 0.000 2.885 318 T HA 0.511 4.850 4.350 -0.018 0.000 0.285 318 T C -0.860 173.887 174.700 0.078 0.000 1.019 318 T CA -0.939 61.195 62.100 0.056 0.000 1.010 318 T CB 1.958 70.879 68.868 0.089 0.000 1.022 318 T HN -0.048 nan 8.240 nan 0.000 0.466 319 K N 2.288 122.708 120.400 0.033 0.000 2.507 319 K HA 0.479 4.788 4.320 -0.018 0.000 0.252 319 K C -1.646 174.982 176.600 0.047 0.000 0.943 319 K CA -0.839 55.497 56.287 0.083 0.000 0.808 319 K CB 1.456 33.959 32.500 0.006 0.000 1.142 319 K HN 0.400 nan 8.250 nan 0.000 0.426 320 L N 2.958 124.265 121.223 0.141 0.000 2.309 320 L HA 0.503 4.832 4.340 -0.018 0.000 0.282 320 L C 0.348 177.284 176.870 0.110 0.000 1.036 320 L CA -0.023 54.835 54.840 0.029 0.000 0.806 320 L CB 1.469 43.482 42.059 -0.076 0.000 1.220 320 L HN 0.824 nan 8.230 nan 0.000 0.429 321 T N -0.011 114.639 114.554 0.159 0.000 2.816 321 T HA 0.984 5.323 4.350 -0.018 0.000 0.299 321 T C -0.958 173.915 174.700 0.288 0.000 1.230 321 T CA -0.703 61.516 62.100 0.198 0.000 1.007 321 T CB 2.047 71.024 68.868 0.182 0.000 1.289 321 T HN 0.791 nan 8.240 nan 0.000 0.508 322 A N 0.400 123.383 122.820 0.271 0.000 2.574 322 A HA 0.721 5.030 4.320 -0.018 0.000 0.297 322 A C -1.405 176.358 177.584 0.297 0.000 1.062 322 A CA -0.795 51.433 52.037 0.318 0.000 0.686 322 A CB 1.868 21.010 19.000 0.236 0.000 1.285 322 A HN 1.027 nan 8.150 nan 0.000 0.403 323 V N 2.423 122.522 119.914 0.309 0.000 2.326 323 V HA 0.259 4.368 4.120 -0.018 0.000 0.281 323 V C 1.011 177.205 176.094 0.166 0.000 1.015 323 V CA 0.088 62.514 62.300 0.210 0.000 0.823 323 V CB 0.848 32.800 31.823 0.216 0.000 1.009 323 V HN 1.026 nan 8.190 nan 0.000 0.436 324 T N 1.965 116.630 114.554 0.186 0.000 2.977 324 T HA -0.139 4.200 4.350 -0.018 0.000 0.271 324 T C 1.874 176.598 174.700 0.040 0.000 1.105 324 T CA 1.790 63.999 62.100 0.182 0.000 1.116 324 T CB 0.030 68.980 68.868 0.138 0.000 0.878 324 T HN 0.826 nan 8.240 nan 0.000 0.509 325 S N 0.732 116.436 115.700 0.008 0.000 2.425 325 S HA -0.027 4.432 4.470 -0.018 0.000 0.225 325 S C 1.938 176.491 174.600 -0.079 0.000 1.024 325 S CA 0.503 58.686 58.200 -0.028 0.000 0.951 325 S CB -0.431 62.763 63.200 -0.010 0.000 0.796 325 S HN 0.401 nan 8.310 nan 0.000 0.498 326 T N 3.198 117.698 114.554 -0.090 0.000 3.081 326 T HA 0.333 4.673 4.350 -0.018 0.000 0.250 326 T C 0.828 175.352 174.700 -0.293 0.000 1.100 326 T CA 0.297 62.319 62.100 -0.129 0.000 1.038 326 T CB -0.890 67.957 68.868 -0.037 0.000 0.962 326 T HN 0.798 nan 8.240 nan 0.000 0.516 327 I N 0.827 121.098 120.570 -0.499 0.000 6.822 327 I HA -0.206 3.954 4.170 -0.018 0.000 0.126 327 I C -1.244 174.194 176.117 -1.131 0.000 1.756 327 I CA 0.062 60.633 61.300 -1.215 0.000 2.250 327 I CB -2.749 34.690 38.000 -0.936 0.000 3.407 327 I HN 0.030 nan 8.210 nan 0.000 0.229 328 T N 2.065 116.225 114.554 -0.656 0.000 2.848 328 T HA 0.852 5.191 4.350 -0.018 0.000 0.285 328 T C 0.106 174.750 174.700 -0.093 0.000 0.995 328 T CA 0.074 61.956 62.100 -0.364 0.000 0.970 328 T CB 1.922 70.568 68.868 -0.369 0.000 0.976 328 T HN 0.688 nan 8.240 nan 0.000 0.441 329 A N 2.634 125.457 122.820 0.004 0.000 2.325 329 A HA 0.871 5.180 4.320 -0.018 0.000 0.333 329 A C -1.565 176.022 177.584 0.005 0.000 1.155 329 A CA -0.676 51.479 52.037 0.197 0.000 0.814 329 A CB 0.747 19.977 19.000 0.384 0.000 1.206 329 A HN 0.802 nan 8.150 nan 0.000 0.482 330 Y N 0.002 120.503 120.300 0.335 0.000 2.536 330 Y HA 0.684 5.223 4.550 -0.018 0.000 0.347 330 Y C -0.002 175.820 175.900 -0.129 0.000 1.000 330 Y CA -0.659 57.532 58.100 0.151 0.000 1.051 330 Y CB 2.419 40.905 38.460 0.044 0.000 1.259 330 Y HN 0.707 nan 8.280 nan 0.000 0.468 331 M N 2.559 121.965 119.600 -0.323 0.000 2.267 331 M HA 0.397 4.867 4.480 -0.018 0.000 0.289 331 M C -1.726 174.355 176.300 -0.365 0.000 1.043 331 M CA -0.382 54.518 55.300 -0.666 0.000 0.928 331 M CB 1.796 33.412 32.600 -1.639 0.000 1.613 331 M HN 0.843 nan 8.290 nan 0.000 0.450 332 E N 4.776 124.840 120.200 -0.227 0.000 2.166 332 E HA 0.567 4.906 4.350 -0.018 0.000 0.275 332 E C -1.883 174.624 176.600 -0.154 0.000 0.941 332 E CA -0.605 55.701 56.400 -0.156 0.000 0.784 332 E CB 1.541 31.184 29.700 -0.095 0.000 1.115 332 E HN 0.749 nan 8.360 nan 0.000 0.399 333 L N 3.660 124.796 121.223 -0.145 0.000 2.325 333 L HA 0.372 4.702 4.340 -0.018 0.000 0.281 333 L C -0.248 176.587 176.870 -0.058 0.000 1.004 333 L CA -0.534 54.243 54.840 -0.104 0.000 0.823 333 L CB 1.781 43.751 42.059 -0.147 0.000 1.236 333 L HN 0.551 nan 8.230 nan 0.000 0.415 334 S N 0.396 116.078 115.700 -0.030 0.000 2.722 334 S HA 0.479 4.938 4.470 -0.018 0.000 0.292 334 S C 0.409 175.006 174.600 -0.005 0.000 1.135 334 S CA -0.784 57.403 58.200 -0.021 0.000 1.003 334 S CB 1.616 64.802 63.200 -0.025 0.000 1.067 334 S HN 0.547 nan 8.310 nan 0.000 0.546 335 S N 0.229 115.927 115.700 -0.004 0.000 3.550 335 S HA -0.122 4.338 4.470 -0.018 0.000 0.372 335 S C 0.168 174.776 174.600 0.013 0.000 0.966 335 S CA 0.055 58.257 58.200 0.002 0.000 1.229 335 S CB -1.819 61.380 63.200 -0.002 0.000 0.917 335 S HN 0.580 nan 8.310 nan 0.000 0.496 336 L N 1.648 122.882 121.223 0.018 0.000 2.540 336 L HA 0.149 4.478 4.340 -0.018 0.000 0.276 336 L C 1.264 178.155 176.870 0.036 0.000 1.212 336 L CA 0.456 55.317 54.840 0.034 0.000 0.893 336 L CB 0.144 42.224 42.059 0.035 0.000 1.138 336 L HN 0.512 nan 8.230 nan 0.000 0.491 337 T N -1.527 113.056 114.554 0.048 0.000 2.910 337 T HA 0.284 4.623 4.350 -0.018 0.000 0.287 337 T C 0.706 175.440 174.700 0.056 0.000 1.050 337 T CA -0.862 61.262 62.100 0.040 0.000 1.011 337 T CB 1.160 70.047 68.868 0.032 0.000 1.195 337 T HN 0.474 nan 8.240 nan 0.000 0.540 338 N N 0.226 118.952 118.700 0.044 0.000 2.289 338 N HA -0.069 4.660 4.740 -0.018 0.000 0.184 338 N C 1.348 176.901 175.510 0.072 0.000 1.016 338 N CA 0.886 53.967 53.050 0.051 0.000 0.872 338 N CB -0.230 38.272 38.487 0.024 0.000 0.973 338 N HN 0.629 nan 8.380 nan 0.000 0.433 339 E N 0.466 120.708 120.200 0.069 0.000 2.338 339 E HA -0.089 4.251 4.350 -0.018 0.000 0.197 339 E C 0.608 177.288 176.600 0.133 0.000 1.007 339 E CA 0.710 57.160 56.400 0.084 0.000 0.849 339 E CB -0.018 29.720 29.700 0.063 0.000 0.774 339 E HN 0.369 nan 8.360 nan 0.000 0.506 340 D N -0.097 120.396 120.400 0.156 0.000 2.355 340 D HA 0.025 4.654 4.640 -0.018 0.000 0.218 340 D C -0.163 176.300 176.300 0.271 0.000 1.004 340 D CA 0.240 54.386 54.000 0.243 0.000 0.880 340 D CB 0.082 41.005 40.800 0.205 0.000 0.911 340 D HN -0.057 nan 8.370 nan 0.000 0.528 341 S N 0.748 116.563 115.700 0.192 0.000 2.515 341 S HA 0.431 4.890 4.470 -0.018 0.000 0.285 341 S C 0.347 175.040 174.600 0.155 0.000 1.265 341 S CA -0.262 58.051 58.200 0.190 0.000 1.079 341 S CB 1.008 64.300 63.200 0.154 0.000 0.877 341 S HN 0.355 nan 8.310 nan 0.000 0.493 342 A N 3.173 126.079 122.820 0.145 0.000 2.515 342 A HA 0.618 4.927 4.320 -0.018 0.000 0.292 342 A C -1.355 176.184 177.584 -0.074 0.000 1.065 342 A CA -0.747 51.264 52.037 -0.043 0.000 0.641 342 A CB 0.601 19.419 19.000 -0.303 0.000 1.306 342 A HN 0.524 nan 8.150 nan 0.000 0.441 343 V N 0.773 120.575 119.914 -0.187 0.000 2.427 343 V HA 0.536 4.645 4.120 -0.018 0.000 0.286 343 V C -1.153 174.676 176.094 -0.441 0.000 1.034 343 V CA -0.147 62.033 62.300 -0.201 0.000 0.893 343 V CB 0.887 32.590 31.823 -0.200 0.000 0.982 343 V HN 0.672 nan 8.190 nan 0.000 0.452 344 Y N 3.621 123.811 120.300 -0.184 0.000 2.377 344 Y HA 0.660 5.198 4.550 -0.019 0.000 0.339 344 Y C -0.481 175.316 175.900 -0.173 0.000 1.011 344 Y CA -0.660 57.413 58.100 -0.045 0.000 1.093 344 Y CB 1.645 40.187 38.460 0.136 0.000 1.201 344 Y HN 0.524 nan 8.280 nan 0.000 0.455 345 Y N 1.256 121.741 120.300 0.308 0.000 2.429 345 Y HA 0.571 5.110 4.550 -0.018 0.000 0.342 345 Y C -0.083 175.777 175.900 -0.067 0.000 1.004 345 Y CA -1.417 56.785 58.100 0.170 0.000 1.075 345 Y CB 1.434 40.047 38.460 0.255 0.000 1.214 345 Y HN 0.697 nan 8.280 nan 0.000 0.455 346 c N 0.254 118.741 118.600 -0.189 0.000 2.376 346 c HA 0.964 5.524 4.570 -0.018 0.000 0.335 346 c C 0.115 173.992 174.090 -0.355 0.000 1.229 346 c CA -0.664 55.293 56.329 -0.620 0.000 1.867 346 c CB 0.328 42.176 42.510 -1.104 0.000 2.319 346 c HN 0.939 nan 8.230 nan 0.000 0.515 347 T N -0.210 114.127 114.554 -0.363 0.000 2.906 347 T HA 0.586 4.925 4.350 -0.018 0.000 0.295 347 T C -0.809 173.807 174.700 -0.141 0.000 1.061 347 T CA -0.622 61.242 62.100 -0.394 0.000 1.000 347 T CB 1.546 69.928 68.868 -0.809 0.000 1.103 347 T HN 1.043 nan 8.240 nan 0.000 0.486 348 R N 0.777 121.223 120.500 -0.090 0.000 2.312 348 R HA 0.646 4.975 4.340 -0.018 0.000 0.311 348 R C -0.097 176.242 176.300 0.064 0.000 1.004 348 R CA -0.299 55.805 56.100 0.006 0.000 0.902 348 R CB 0.901 31.109 30.300 -0.154 0.000 1.073 348 R HN 0.994 nan 8.270 nan 0.000 0.457 349 G N 0.934 109.844 108.800 0.183 0.000 2.630 349 G HA2 0.702 4.651 3.960 -0.018 0.000 0.296 349 G HA3 0.702 4.651 3.960 -0.018 0.000 0.296 349 G C -0.994 173.865 174.900 -0.068 0.000 1.285 349 G CA -0.405 44.653 45.100 -0.070 0.000 0.958 349 G HN 0.771 nan 8.290 nan 0.000 0.479 350 G N -1.727 106.600 108.800 -0.789 0.000 2.846 350 G HA2 0.429 4.378 3.960 -0.018 0.000 0.299 350 G HA3 0.429 4.378 3.960 -0.018 0.000 0.299 350 G C -1.387 173.305 174.900 -0.347 0.000 1.242 350 G CA -0.713 44.195 45.100 -0.320 0.000 0.800 350 G HN 0.834 nan 8.290 nan 0.000 0.538 351 H N -0.139 118.857 119.070 -0.122 0.000 2.955 351 H HA 0.444 4.989 4.556 -0.018 0.000 0.290 351 H C 1.254 176.574 175.328 -0.014 0.000 1.047 351 H CA 1.362 57.377 56.048 -0.054 0.000 1.484 351 H CB 0.260 30.038 29.762 0.028 0.000 1.501 351 H HN 1.543 nan 8.280 nan 0.000 0.521 352 G N 3.771 112.189 108.800 -0.637 0.000 2.176 352 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.253 352 G HA3 -0.251 3.698 3.960 -0.018 0.000 0.253 352 G C -0.462 174.358 174.900 -0.133 0.000 0.979 352 G CA 0.443 45.276 45.100 -0.444 0.000 0.641 352 G HN 0.925 nan 8.290 nan 0.000 0.530 353 Y N -2.890 117.273 120.300 -0.229 0.000 2.597 353 Y HA 0.641 5.180 4.550 -0.018 0.000 0.340 353 Y C 0.550 176.286 175.900 -0.274 0.000 1.097 353 Y CA -1.509 56.450 58.100 -0.235 0.000 1.037 353 Y CB 0.366 38.686 38.460 -0.233 0.000 1.305 353 Y HN 0.473 nan 8.280 nan 0.000 0.463 354 Y N -0.547 119.578 120.300 -0.291 0.000 2.444 354 Y HA 0.771 5.310 4.550 -0.018 0.000 0.252 354 Y C 0.396 176.052 175.900 -0.407 0.000 1.091 354 Y CA -0.240 57.411 58.100 -0.749 0.000 1.276 354 Y CB 0.914 38.785 38.460 -0.983 0.000 1.170 354 Y HN 0.942 nan 8.280 nan 0.000 0.517 355 G N 1.528 109.871 108.800 -0.762 0.000 3.430 355 G HA2 0.199 4.148 3.960 -0.018 0.000 0.298 355 G HA3 0.199 4.148 3.960 -0.018 0.000 0.298 355 G C -0.958 173.814 174.900 -0.214 0.000 2.115 355 G CA -0.078 44.685 45.100 -0.561 0.000 0.686 355 G HN 0.223 nan 8.290 nan 0.000 0.404 356 D N -0.003 120.328 120.400 -0.115 0.000 2.162 356 D HA 0.012 4.641 4.640 -0.018 0.000 0.205 356 D C -0.009 176.075 176.300 -0.361 0.000 0.964 356 D CA 0.815 54.618 54.000 -0.328 0.000 0.847 356 D CB 0.041 40.520 40.800 -0.535 0.000 0.988 356 D HN 0.348 nan 8.370 nan 0.000 0.480 357 Y N -0.916 119.386 120.300 0.003 0.000 2.352 357 Y HA 0.433 4.972 4.550 -0.018 0.000 0.339 357 Y C -0.600 175.357 175.900 0.095 0.000 0.992 357 Y CA -1.172 56.967 58.100 0.065 0.000 1.100 357 Y CB 1.211 39.641 38.460 -0.051 0.000 1.192 357 Y HN -0.169 nan 8.280 nan 0.000 0.458 358 W N 1.497 122.853 121.300 0.093 0.000 2.606 358 W HA 0.663 5.311 4.660 -0.019 0.000 0.332 358 W C 0.502 177.084 176.519 0.105 0.000 1.052 358 W CA -1.152 56.231 57.345 0.063 0.000 1.223 358 W CB 1.387 30.837 29.460 -0.017 0.000 1.383 358 W HN 0.688 nan 8.180 nan 0.000 0.524 359 G N 1.470 110.443 108.800 0.289 0.000 2.653 359 G HA2 0.186 4.136 3.960 -0.018 0.000 0.265 359 G HA3 0.186 4.136 3.960 -0.018 0.000 0.265 359 G C 0.602 175.728 174.900 0.376 0.000 1.237 359 G CA -0.355 44.891 45.100 0.244 0.000 0.946 359 G HN 0.521 nan 8.290 nan 0.000 0.522 360 Q N -0.511 119.451 119.800 0.270 0.000 2.425 360 Q HA 0.268 4.597 4.340 -0.018 0.000 0.204 360 Q C 0.841 177.008 176.000 0.279 0.000 0.933 360 Q CA 0.769 56.735 55.803 0.271 0.000 0.939 360 Q CB 0.059 28.890 28.738 0.156 0.000 1.044 360 Q HN 1.750 nan 8.270 nan 0.000 0.513 361 G N 0.384 109.287 108.800 0.173 0.000 2.712 361 G HA2 0.220 4.170 3.960 -0.018 0.000 0.686 361 G HA3 0.220 4.170 3.960 -0.018 0.000 0.686 361 G C -1.047 173.821 174.900 -0.052 0.000 1.181 361 G CA -0.491 44.485 45.100 -0.207 0.000 0.762 361 G HN 0.698 nan 8.290 nan 0.000 0.641 362 A N 1.000 123.800 122.820 -0.032 0.000 2.335 362 A HA 0.897 5.206 4.320 -0.018 0.000 0.304 362 A C 0.265 177.904 177.584 0.092 0.000 1.118 362 A CA 0.533 52.611 52.037 0.068 0.000 0.757 362 A CB 1.837 20.918 19.000 0.134 0.000 1.188 362 A HN 2.070 nan 8.150 nan 0.000 0.460 363 S N 1.011 116.757 115.700 0.077 0.000 2.562 363 S HA 0.599 5.059 4.470 -0.018 0.000 0.275 363 S C -0.673 174.012 174.600 0.141 0.000 1.281 363 S CA -0.291 57.967 58.200 0.098 0.000 1.045 363 S CB 0.470 63.709 63.200 0.064 0.000 0.962 363 S HN 1.055 nan 8.310 nan 0.000 0.503 364 L N 4.701 126.042 121.223 0.198 0.000 2.381 364 L HA 0.632 4.962 4.340 -0.018 0.000 0.274 364 L C -0.731 176.253 176.870 0.191 0.000 0.988 364 L CA 0.119 55.074 54.840 0.193 0.000 0.824 364 L CB 2.056 44.262 42.059 0.245 0.000 1.263 364 L HN 0.597 nan 8.230 nan 0.000 0.410 365 T N 4.335 118.992 114.554 0.172 0.000 2.807 365 T HA 0.643 4.983 4.350 -0.018 0.000 0.279 365 T C -0.903 173.913 174.700 0.194 0.000 0.993 365 T CA -0.407 61.816 62.100 0.205 0.000 0.970 365 T CB 1.658 70.674 68.868 0.246 0.000 0.950 365 T HN 0.341 nan 8.240 nan 0.000 0.441 366 V N 2.973 122.990 119.914 0.172 0.000 2.378 366 V HA 0.759 4.868 4.120 -0.018 0.000 0.288 366 V C -0.073 176.088 176.094 0.111 0.000 1.016 366 V CA -0.432 61.945 62.300 0.129 0.000 0.840 366 V CB 1.424 33.307 31.823 0.100 0.000 0.994 366 V HN 0.913 nan 8.190 nan 0.000 0.431 367 S N 2.760 118.518 115.700 0.097 0.000 2.579 367 S HA 0.506 4.965 4.470 -0.018 0.000 0.272 367 S C 0.490 175.053 174.600 -0.061 0.000 1.141 367 S CA -0.242 57.956 58.200 -0.004 0.000 0.843 367 S CB 2.358 65.548 63.200 -0.017 0.000 1.122 367 S HN 0.616 nan 8.310 nan 0.000 0.468 368 S N 1.378 116.991 115.700 -0.144 0.000 2.540 368 S HA 0.417 4.877 4.470 -0.018 0.000 0.218 368 S C 0.653 175.125 174.600 -0.214 0.000 0.977 368 S CA 0.032 58.156 58.200 -0.127 0.000 0.918 368 S CB 0.256 63.397 63.200 -0.098 0.000 0.806 368 S HN 0.904 nan 8.310 nan 0.000 0.496 369 A N 2.054 124.601 122.820 -0.455 0.000 2.332 369 A HA 0.515 4.824 4.320 -0.018 0.000 0.258 369 A C 0.274 177.644 177.584 -0.356 0.000 1.087 369 A CA -0.259 51.432 52.037 -0.577 0.000 0.802 369 A CB 0.424 18.725 19.000 -1.165 0.000 1.042 369 A HN 0.313 nan 8.150 nan 0.000 0.489 370 K N 0.041 120.358 120.400 -0.139 0.000 2.106 370 K HA 0.433 4.742 4.320 -0.018 0.000 0.246 370 K C -0.384 176.382 176.600 0.278 0.000 0.987 370 K CA -0.447 55.886 56.287 0.077 0.000 0.904 370 K CB 1.127 33.660 32.500 0.055 0.000 1.071 370 K HN 0.663 nan 8.250 nan 0.000 0.453 371 T N 2.085 116.840 114.554 0.334 0.000 2.867 371 T HA 0.056 4.395 4.350 -0.018 0.000 0.297 371 T C -0.291 174.591 174.700 0.303 0.000 0.989 371 T CA 0.337 62.663 62.100 0.377 0.000 1.159 371 T CB 0.120 69.123 68.868 0.226 0.000 0.928 371 T HN 0.408 nan 8.240 nan 0.000 0.538 372 T N 6.702 121.474 114.554 0.362 0.000 2.881 372 T HA 0.467 4.807 4.350 -0.018 0.000 0.290 372 T C -2.553 172.294 174.700 0.244 0.000 1.000 372 T CA -1.322 60.925 62.100 0.246 0.000 0.978 372 T CB 1.992 70.976 68.868 0.193 0.000 0.997 372 T HN 0.321 nan 8.240 nan 0.000 0.443 373 P HA 0.270 nan 4.420 nan 0.000 0.275 373 P C -2.673 174.643 177.300 0.027 0.000 1.228 373 P CA -1.679 61.492 63.100 0.119 0.000 0.786 373 P CB -0.148 31.622 31.700 0.117 0.000 0.927 374 P HA 0.044 nan 4.420 nan 0.000 0.269 374 P C -0.390 176.863 177.300 -0.079 0.000 1.209 374 P CA 0.196 63.278 63.100 -0.029 0.000 0.776 374 P CB 0.435 32.061 31.700 -0.124 0.000 0.876 375 S N 1.037 116.672 115.700 -0.109 0.000 2.480 375 S HA 0.353 4.813 4.470 -0.018 0.000 0.286 375 S C 0.012 174.295 174.600 -0.528 0.000 1.180 375 S CA -0.590 57.415 58.200 -0.325 0.000 1.075 375 S CB 0.687 63.736 63.200 -0.253 0.000 0.996 375 S HN 0.218 nan 8.310 nan 0.000 0.487 376 V N 4.578 124.135 119.914 -0.595 0.000 2.448 376 V HA 0.433 4.543 4.120 -0.018 0.000 0.295 376 V C -1.383 174.407 176.094 -0.507 0.000 1.025 376 V CA -0.662 61.388 62.300 -0.417 0.000 0.859 376 V CB 0.757 32.441 31.823 -0.232 0.000 0.988 376 V HN 0.786 nan 8.190 nan 0.000 0.431 377 Y N 5.969 126.284 120.300 0.025 0.000 2.364 377 Y HA 0.524 5.065 4.550 -0.015 0.000 0.340 377 Y C -2.139 173.789 175.900 0.048 0.000 0.975 377 Y CA -3.131 54.992 58.100 0.037 0.000 1.089 377 Y CB 1.958 40.444 38.460 0.043 0.000 1.192 377 Y HN 0.428 nan 8.280 nan 0.000 0.454 378 P HA 0.170 nan 4.420 nan 0.000 0.271 378 P C -0.864 176.536 177.300 0.166 0.000 1.216 378 P CA 0.015 63.215 63.100 0.167 0.000 0.776 378 P CB 1.313 33.107 31.700 0.157 0.000 0.881 379 L N 2.384 123.698 121.223 0.152 0.000 2.384 379 L HA 0.534 4.864 4.340 -0.018 0.000 0.261 379 L C 0.570 177.480 176.870 0.067 0.000 1.024 379 L CA -0.748 54.160 54.840 0.112 0.000 0.899 379 L CB 1.156 43.283 42.059 0.113 0.000 1.243 379 L HN 0.357 nan 8.230 nan 0.000 0.449 380 A N 3.580 126.450 122.820 0.083 0.000 2.293 380 A HA 0.754 5.063 4.320 -0.018 0.000 0.302 380 A C -1.728 175.896 177.584 0.066 0.000 1.119 380 A CA -1.198 50.882 52.037 0.071 0.000 0.823 380 A CB 0.719 19.859 19.000 0.233 0.000 1.097 380 A HN 0.485 nan 8.150 nan 0.000 0.491 381 P HA 0.143 nan 4.420 nan 0.000 0.213 381 P C 0.926 178.289 177.300 0.106 0.000 1.170 381 P CA 1.762 64.904 63.100 0.069 0.000 0.889 381 P CB 0.239 31.977 31.700 0.062 0.000 0.782 382 G N -2.958 105.947 108.800 0.174 0.000 2.929 382 G HA2 0.608 4.557 3.960 -0.018 0.000 0.123 382 G HA3 0.608 4.557 3.960 -0.018 0.000 0.123 382 G C -0.898 174.184 174.900 0.304 0.000 1.212 382 G CA 0.556 45.761 45.100 0.175 0.000 1.238 382 G HN 0.507 nan 8.290 nan 0.000 0.617 391 V N 0.618 120.518 119.914 -0.023 0.000 2.823 391 V HA 0.845 4.955 4.120 -0.018 0.000 0.312 391 V C -1.083 174.932 176.094 -0.131 0.000 1.072 391 V CA -0.003 62.267 62.300 -0.050 0.000 0.937 391 V CB 2.468 34.292 31.823 0.002 0.000 1.013 391 V HN 0.890 nan 8.190 nan 0.000 0.430 392 T N 7.350 121.821 114.554 -0.138 0.000 2.792 392 T HA 0.654 4.993 4.350 -0.018 0.000 0.280 392 T C -1.015 173.552 174.700 -0.223 0.000 0.990 392 T CA -0.386 61.616 62.100 -0.163 0.000 0.960 392 T CB 1.103 69.930 68.868 -0.068 0.000 0.939 392 T HN 0.413 nan 8.240 nan 0.000 0.439 393 L N 2.218 123.255 121.223 -0.311 0.000 2.319 393 L HA 0.943 5.273 4.340 -0.018 0.000 0.267 393 L C 0.683 177.489 176.870 -0.106 0.000 1.011 393 L CA -0.468 54.193 54.840 -0.299 0.000 0.818 393 L CB 1.509 43.267 42.059 -0.501 0.000 1.316 393 L HN 0.873 nan 8.230 nan 0.000 0.432 394 G N -0.383 108.488 108.800 0.117 0.000 2.708 394 G HA2 0.613 4.562 3.960 -0.018 0.000 0.289 394 G HA3 0.613 4.562 3.960 -0.018 0.000 0.289 394 G C -2.004 173.132 174.900 0.394 0.000 1.416 394 G CA -0.304 44.991 45.100 0.325 0.000 0.829 394 G HN 0.598 nan 8.290 nan 0.000 0.480 395 c N -0.429 118.377 118.600 0.343 0.000 2.609 395 c HA 0.677 5.237 4.570 -0.018 0.000 0.313 395 c C -0.583 173.602 174.090 0.158 0.000 1.175 395 c CA -0.597 55.829 56.329 0.162 0.000 1.434 395 c CB 0.948 43.429 42.510 -0.048 0.000 2.005 395 c HN 0.790 nan 8.230 nan 0.000 0.471 396 L N 4.036 125.351 121.223 0.154 0.000 2.282 396 L HA 0.754 5.083 4.340 -0.018 0.000 0.288 396 L C -0.686 176.260 176.870 0.127 0.000 1.033 396 L CA 0.158 55.103 54.840 0.175 0.000 0.807 396 L CB 1.271 43.471 42.059 0.234 0.000 1.209 396 L HN 0.503 nan 8.230 nan 0.000 0.423 397 V N 5.901 125.892 119.914 0.128 0.000 2.275 397 V HA 0.411 4.520 4.120 -0.018 0.000 0.272 397 V C -0.031 176.199 176.094 0.226 0.000 1.028 397 V CA -0.658 61.694 62.300 0.086 0.000 0.810 397 V CB 0.839 32.669 31.823 0.012 0.000 1.043 397 V HN 0.723 nan 8.190 nan 0.000 0.453 398 K N 3.108 123.618 120.400 0.184 0.000 2.206 398 K HA 0.611 4.920 4.320 -0.018 0.000 0.264 398 K C 0.705 177.417 176.600 0.187 0.000 0.967 398 K CA 0.231 56.646 56.287 0.213 0.000 0.844 398 K CB 1.501 34.167 32.500 0.277 0.000 1.099 398 K HN 0.915 nan 8.250 nan 0.000 0.441 399 G N 3.783 112.664 108.800 0.135 0.000 2.326 399 G HA2 -0.260 3.689 3.960 -0.018 0.000 0.286 399 G HA3 -0.260 3.689 3.960 -0.018 0.000 0.286 399 G C -0.832 174.137 174.900 0.115 0.000 1.096 399 G CA 0.697 45.844 45.100 0.078 0.000 1.003 399 G HN 0.658 nan 8.290 nan 0.000 0.503 400 Y N -1.837 118.500 120.300 0.062 0.000 2.549 400 Y HA 0.891 5.434 4.550 -0.012 0.000 0.339 400 Y C -0.507 175.547 175.900 0.256 0.000 1.053 400 Y CA -3.206 54.886 58.100 -0.013 0.000 1.105 400 Y CB 1.559 39.801 38.460 -0.362 0.000 1.258 400 Y HN 0.453 nan 8.280 nan 0.000 0.478 401 F N 3.751 123.847 119.950 0.242 0.000 2.628 401 F HA 0.671 5.190 4.527 -0.013 0.000 0.309 401 F C -2.979 173.083 175.800 0.435 0.000 1.108 401 F CA -2.386 55.804 58.000 0.317 0.000 0.971 401 F CB 2.441 41.544 39.000 0.172 0.000 1.279 401 F HN 0.450 nan 8.300 nan 0.000 0.441 402 P HA 0.185 nan 4.420 nan 0.000 0.297 402 P C -0.924 176.352 177.300 -0.041 0.000 1.307 402 P CA -0.260 62.396 63.100 -0.740 0.000 0.773 402 P CB 0.951 32.124 31.700 -0.879 0.000 1.265 403 E N 0.405 120.467 120.200 -0.231 0.000 2.404 403 E HA 0.169 4.508 4.350 -0.018 0.000 0.261 403 E C -1.624 174.948 176.600 -0.046 0.000 1.074 403 E CA -0.631 55.697 56.400 -0.120 0.000 0.917 403 E CB -0.213 29.279 29.700 -0.347 0.000 0.965 403 E HN 0.456 nan 8.360 nan 0.000 0.433 404 P HA 0.396 nan 4.420 nan 0.000 0.295 404 P C -1.019 176.273 177.300 -0.014 0.000 1.303 404 P CA -0.615 62.486 63.100 0.000 0.000 0.907 404 P CB 1.350 33.027 31.700 -0.039 0.000 1.322 405 V N -3.283 116.533 119.914 -0.163 0.000 2.864 405 V HA 0.830 4.939 4.120 -0.018 0.000 0.314 405 V C -0.138 175.861 176.094 -0.157 0.000 1.073 405 V CA -0.690 61.464 62.300 -0.243 0.000 0.956 405 V CB 1.094 32.580 31.823 -0.561 0.000 1.023 405 V HN 0.800 nan 8.190 nan 0.000 0.435 406 T N 0.016 114.492 114.554 -0.131 0.000 2.918 406 T HA 0.835 5.175 4.350 -0.018 0.000 0.286 406 T C -0.648 173.973 174.700 -0.133 0.000 1.026 406 T CA -0.776 61.261 62.100 -0.105 0.000 1.031 406 T CB 1.729 70.549 68.868 -0.080 0.000 1.046 406 T HN 0.885 nan 8.240 nan 0.000 0.479 407 V N 2.734 122.574 119.914 -0.124 0.000 2.525 407 V HA 0.684 4.793 4.120 -0.018 0.000 0.299 407 V C 0.285 176.276 176.094 -0.172 0.000 1.034 407 V CA -0.735 61.449 62.300 -0.193 0.000 0.863 407 V CB 1.641 33.356 31.823 -0.180 0.000 0.999 407 V HN 1.315 nan 8.190 nan 0.000 0.423 408 T N 0.066 114.482 114.554 -0.231 0.000 2.926 408 T HA 0.757 5.096 4.350 -0.018 0.000 0.289 408 T C -1.311 173.237 174.700 -0.252 0.000 1.054 408 T CA -0.763 61.264 62.100 -0.121 0.000 1.015 408 T CB 2.017 70.852 68.868 -0.054 0.000 1.167 408 T HN 0.456 nan 8.240 nan 0.000 0.526 409 W N 0.804 122.084 121.300 -0.033 0.000 2.619 409 W HA 0.527 5.178 4.660 -0.015 0.000 0.327 409 W C -0.260 176.248 176.519 -0.019 0.000 1.027 409 W CA -0.424 56.904 57.345 -0.028 0.000 1.233 409 W CB 1.010 30.446 29.460 -0.040 0.000 1.370 409 W HN 0.782 nan 8.180 nan 0.000 0.453 410 N N 2.164 120.984 118.700 0.200 0.000 2.714 410 N HA -0.232 4.497 4.740 -0.018 0.000 0.253 410 N C 0.283 175.837 175.510 0.074 0.000 1.024 410 N CA 1.605 54.730 53.050 0.126 0.000 0.726 410 N CB -1.589 36.983 38.487 0.141 0.000 0.908 410 N HN 0.527 nan 8.380 nan 0.000 0.542 411 S N -2.591 113.131 115.700 0.036 0.000 3.419 411 S HA -0.186 4.273 4.470 -0.018 0.000 0.350 411 S C 1.465 176.078 174.600 0.022 0.000 1.128 411 S CA 2.030 60.238 58.200 0.013 0.000 0.999 411 S CB -1.420 61.786 63.200 0.010 0.000 0.923 411 S HN 1.585 nan 8.310 nan 0.000 0.522 412 G N -1.029 107.798 108.800 0.046 0.000 2.238 412 G HA2 -0.287 3.663 3.960 -0.018 0.000 0.217 412 G HA3 -0.287 3.663 3.960 -0.018 0.000 0.217 412 G C 0.827 175.756 174.900 0.048 0.000 0.996 412 G CA 0.518 45.644 45.100 0.043 0.000 0.632 412 G HN 0.777 nan 8.290 nan 0.000 0.503 413 S N -0.467 115.264 115.700 0.051 0.000 2.419 413 S HA 0.122 4.581 4.470 -0.018 0.000 0.233 413 S C 0.800 175.424 174.600 0.040 0.000 1.016 413 S CA 0.932 59.156 58.200 0.041 0.000 0.974 413 S CB 0.054 63.279 63.200 0.042 0.000 0.786 413 S HN 0.406 nan 8.310 nan 0.000 0.492 414 L N 2.327 123.590 121.223 0.068 0.000 2.272 414 L HA 0.341 4.670 4.340 -0.018 0.000 0.284 414 L C 0.872 177.761 176.870 0.032 0.000 1.045 414 L CA -0.093 54.767 54.840 0.033 0.000 0.842 414 L CB 0.800 42.891 42.059 0.053 0.000 1.224 414 L HN 0.119 nan 8.230 nan 0.000 0.430 415 S N -0.289 115.405 115.700 -0.011 0.000 2.575 415 S HA 0.170 4.629 4.470 -0.018 0.000 0.230 415 S C 0.583 175.142 174.600 -0.069 0.000 1.062 415 S CA 0.172 58.361 58.200 -0.019 0.000 0.913 415 S CB 0.034 63.229 63.200 -0.009 0.000 0.837 415 S HN 0.530 nan 8.310 nan 0.000 0.487 416 S N 1.024 116.673 115.700 -0.084 0.000 2.565 416 S HA 0.621 5.080 4.470 -0.018 0.000 0.274 416 S C 1.127 175.621 174.600 -0.175 0.000 1.309 416 S CA 0.027 58.161 58.200 -0.109 0.000 1.043 416 S CB 0.599 63.752 63.200 -0.078 0.000 0.939 416 S HN 1.561 nan 8.310 nan 0.000 0.504 417 G N 0.777 109.443 108.800 -0.224 0.000 2.143 417 G HA2 -0.209 3.740 3.960 -0.018 0.000 0.248 417 G HA3 -0.209 3.740 3.960 -0.018 0.000 0.248 417 G C -0.085 174.527 174.900 -0.480 0.000 0.991 417 G CA 0.028 44.943 45.100 -0.310 0.000 0.689 417 G HN 1.018 nan 8.290 nan 0.000 0.522 418 V N 2.092 121.727 119.914 -0.465 0.000 2.481 418 V HA 0.587 4.696 4.120 -0.018 0.000 0.286 418 V C 0.083 175.856 176.094 -0.536 0.000 1.042 418 V CA -0.703 61.352 62.300 -0.408 0.000 0.928 418 V CB 1.520 33.250 31.823 -0.155 0.000 0.986 418 V HN 0.372 nan 8.190 nan 0.000 0.462 419 H N 2.166 121.148 119.070 -0.147 0.000 2.823 419 H HA 0.423 4.969 4.556 -0.017 0.000 0.332 419 H C -0.606 174.468 175.328 -0.423 0.000 0.980 419 H CA -0.439 55.403 56.048 -0.344 0.000 1.286 419 H CB 2.021 31.505 29.762 -0.463 0.000 1.541 419 H HN 0.547 nan 8.280 nan 0.000 0.521 420 T N 4.518 118.903 114.554 -0.282 0.000 2.779 420 T HA 0.371 4.710 4.350 -0.018 0.000 0.280 420 T C 0.166 174.670 174.700 -0.327 0.000 0.987 420 T CA -0.537 61.459 62.100 -0.174 0.000 0.966 420 T CB 0.521 69.378 68.868 -0.017 0.000 0.933 420 T HN 0.160 nan 8.240 nan 0.000 0.442 421 F N 3.631 123.652 119.950 0.118 0.000 2.378 421 F HA 0.432 4.949 4.527 -0.016 0.000 0.325 421 F C -1.517 174.337 175.800 0.092 0.000 1.097 421 F CA -2.431 55.626 58.000 0.095 0.000 1.079 421 F CB 0.195 39.248 39.000 0.087 0.000 1.240 421 F HN 0.325 nan 8.300 nan 0.000 0.519 422 P HA 0.080 nan 4.420 nan 0.000 0.265 422 P C -0.884 176.542 177.300 0.210 0.000 1.187 422 P CA -0.228 62.984 63.100 0.187 0.000 0.766 422 P CB 0.379 32.173 31.700 0.156 0.000 0.820 423 A N 2.984 125.920 122.820 0.193 0.000 2.425 423 A HA 0.440 4.750 4.320 -0.018 0.000 0.249 423 A C 0.518 178.243 177.584 0.234 0.000 1.084 423 A CA -0.384 51.796 52.037 0.238 0.000 0.781 423 A CB -0.026 19.117 19.000 0.238 0.000 1.019 423 A HN 0.464 nan 8.150 nan 0.000 0.490 424 V N 0.423 120.460 119.914 0.206 0.000 2.975 424 V HA 0.756 4.865 4.120 -0.018 0.000 0.318 424 V C -0.276 175.886 176.094 0.113 0.000 1.077 424 V CA -1.058 61.330 62.300 0.145 0.000 1.000 424 V CB 1.415 33.287 31.823 0.081 0.000 1.066 424 V HN 0.844 nan 8.190 nan 0.000 0.452 425 L N 2.541 123.770 121.223 0.011 0.000 2.262 425 L HA 0.531 4.860 4.340 -0.018 0.000 0.288 425 L C -0.152 176.647 176.870 -0.118 0.000 1.035 425 L CA 0.255 54.990 54.840 -0.174 0.000 0.820 425 L CB 0.875 42.810 42.059 -0.207 0.000 1.204 425 L HN 0.860 nan 8.230 nan 0.000 0.424 426 Q N 4.238 123.961 119.800 -0.127 0.000 2.357 426 Q HA 0.627 4.957 4.340 -0.018 0.000 0.266 426 Q C 0.083 176.019 176.000 -0.107 0.000 1.021 426 Q CA -0.426 55.329 55.803 -0.079 0.000 0.784 426 Q CB 1.446 30.161 28.738 -0.039 0.000 1.243 426 Q HN 0.999 nan 8.270 nan 0.000 0.465 427 S N 2.150 117.792 115.700 -0.096 0.000 3.987 427 S HA -0.240 4.219 4.470 -0.018 0.000 0.627 427 S C -0.109 174.400 174.600 -0.152 0.000 2.101 427 S CA 1.171 59.310 58.200 -0.101 0.000 4.035 427 S CB -0.749 62.401 63.200 -0.085 0.000 0.223 427 S HN 0.878 nan 8.310 nan 0.000 0.734 428 D N 1.669 121.961 120.400 -0.181 0.000 2.525 428 D HA 0.555 5.184 4.640 -0.018 0.000 0.229 428 D C -0.484 175.629 176.300 -0.311 0.000 1.202 428 D CA 0.126 53.972 54.000 -0.257 0.000 0.828 428 D CB 0.049 40.691 40.800 -0.263 0.000 1.008 428 D HN 0.223 nan 8.370 nan 0.000 0.493 429 L N 0.127 121.182 121.223 -0.279 0.000 2.341 429 L HA 0.497 4.826 4.340 -0.018 0.000 0.267 429 L C -0.685 175.942 176.870 -0.406 0.000 1.009 429 L CA -1.239 53.451 54.840 -0.249 0.000 0.819 429 L CB 1.325 43.324 42.059 -0.101 0.000 1.323 429 L HN -0.065 nan 8.230 nan 0.000 0.425 430 Y N -0.216 119.878 120.300 -0.343 0.000 2.335 430 Y HA 0.495 5.036 4.550 -0.014 0.000 0.323 430 Y C 0.385 176.038 175.900 -0.412 0.000 1.224 430 Y CA -0.277 57.533 58.100 -0.484 0.000 1.241 430 Y CB 1.757 39.685 38.460 -0.888 0.000 1.235 430 Y HN 0.379 nan 8.280 nan 0.000 0.492 431 T N 4.242 118.829 114.554 0.054 0.000 2.912 431 T HA 0.639 4.978 4.350 -0.018 0.000 0.299 431 T C -1.424 173.432 174.700 0.260 0.000 1.052 431 T CA -0.733 61.473 62.100 0.177 0.000 0.996 431 T CB 1.250 70.187 68.868 0.116 0.000 1.070 431 T HN 0.615 nan 8.240 nan 0.000 0.465 432 L N 1.772 123.186 121.223 0.319 0.000 2.479 432 L HA 0.932 5.261 4.340 -0.018 0.000 0.255 432 L C -1.130 175.890 176.870 0.249 0.000 1.026 432 L CA -0.559 54.454 54.840 0.288 0.000 0.842 432 L CB 2.151 44.404 42.059 0.323 0.000 1.444 432 L HN 0.819 nan 8.230 nan 0.000 0.409 433 S N 0.762 116.639 115.700 0.295 0.000 2.651 433 S HA 0.815 5.274 4.470 -0.018 0.000 0.279 433 S C -0.983 173.866 174.600 0.416 0.000 1.148 433 S CA -0.640 57.739 58.200 0.299 0.000 0.837 433 S CB 1.670 65.018 63.200 0.246 0.000 1.138 433 S HN 0.805 nan 8.310 nan 0.000 0.478 434 S N 0.207 116.144 115.700 0.395 0.000 2.546 434 S HA 0.827 5.286 4.470 -0.018 0.000 0.274 434 S C -1.143 173.779 174.600 0.537 0.000 1.121 434 S CA -0.401 58.055 58.200 0.428 0.000 0.887 434 S CB 1.332 64.766 63.200 0.390 0.000 1.094 434 S HN 1.400 nan 8.310 nan 0.000 0.474 435 S N 1.820 117.756 115.700 0.394 0.000 2.599 435 S HA 0.874 5.334 4.470 -0.018 0.000 0.287 435 S C -1.159 173.305 174.600 -0.227 0.000 1.105 435 S CA -0.809 57.496 58.200 0.176 0.000 0.899 435 S CB 1.608 64.971 63.200 0.272 0.000 1.100 435 S HN 0.988 nan 8.310 nan 0.000 0.482 436 V N 1.159 120.731 119.914 -0.571 0.000 2.733 436 V HA 0.676 4.785 4.120 -0.018 0.000 0.306 436 V C -1.089 174.732 176.094 -0.456 0.000 1.084 436 V CA -0.123 61.735 62.300 -0.737 0.000 0.905 436 V CB 2.263 33.210 31.823 -1.461 0.000 1.010 436 V HN 1.120 nan 8.190 nan 0.000 0.424 437 T N 6.158 120.529 114.554 -0.305 0.000 2.771 437 T HA 0.685 5.024 4.350 -0.018 0.000 0.281 437 T C -0.457 174.131 174.700 -0.187 0.000 0.982 437 T CA -0.256 61.725 62.100 -0.199 0.000 0.978 437 T CB 1.256 70.066 68.868 -0.097 0.000 0.930 437 T HN 1.016 nan 8.240 nan 0.000 0.447 438 V N 1.836 121.654 119.914 -0.160 0.000 3.074 438 V HA 0.788 4.897 4.120 -0.018 0.000 0.314 438 V C -3.043 173.027 176.094 -0.040 0.000 1.117 438 V CA -3.440 58.798 62.300 -0.103 0.000 1.014 438 V CB 1.556 33.317 31.823 -0.103 0.000 1.057 438 V HN 0.467 nan 8.190 nan 0.000 0.438 439 P HA 0.306 nan 4.420 nan 0.000 0.266 439 P C 0.946 178.277 177.300 0.052 0.000 1.195 439 P CA 0.947 64.056 63.100 0.016 0.000 0.768 439 P CB 0.742 32.452 31.700 0.016 0.000 0.838 440 S N 1.872 117.606 115.700 0.057 0.000 2.419 440 S HA -0.171 4.288 4.470 -0.018 0.000 0.233 440 S C 1.793 176.453 174.600 0.101 0.000 1.016 440 S CA 2.044 60.301 58.200 0.095 0.000 0.974 440 S CB -1.174 62.070 63.200 0.072 0.000 0.786 440 S HN 0.513 nan 8.310 nan 0.000 0.492 441 S N 0.677 116.418 115.700 0.067 0.000 2.402 441 S HA -0.084 4.375 4.470 -0.018 0.000 0.229 441 S C 1.920 176.559 174.600 0.065 0.000 1.021 441 S CA 1.483 59.714 58.200 0.053 0.000 0.974 441 S CB -0.958 62.263 63.200 0.034 0.000 0.800 441 S HN 0.545 nan 8.310 nan 0.000 0.484 442 T N 0.019 114.627 114.554 0.089 0.000 2.915 442 T HA -0.023 4.316 4.350 -0.018 0.000 0.269 442 T C -0.015 174.799 174.700 0.190 0.000 1.071 442 T CA 0.893 63.059 62.100 0.110 0.000 1.132 442 T CB -0.156 68.768 68.868 0.093 0.000 0.878 442 T HN 0.663 nan 8.240 nan 0.000 0.479 443 W N 1.590 122.889 121.300 -0.001 0.000 2.739 443 W HA 0.465 5.114 4.660 -0.018 0.000 0.331 443 W C -2.622 173.903 176.519 0.009 0.000 1.049 443 W CA -2.375 54.973 57.345 0.006 0.000 1.234 443 W CB 1.612 31.073 29.460 0.002 0.000 1.404 443 W HN -0.164 nan 8.180 nan 0.000 0.477 444 P HA 0.046 nan 4.420 nan 0.000 0.253 444 P C 1.146 178.271 177.300 -0.292 0.000 1.260 444 P CA 0.608 63.200 63.100 -0.847 0.000 0.800 444 P CB 0.623 31.766 31.700 -0.929 0.000 1.162 445 S N -0.137 115.491 115.700 -0.119 0.000 2.359 445 S HA -0.135 4.325 4.470 -0.018 0.000 0.223 445 S C 1.270 175.873 174.600 0.005 0.000 1.039 445 S CA 1.733 59.907 58.200 -0.045 0.000 1.042 445 S CB -0.844 62.351 63.200 -0.009 0.000 0.915 445 S HN 0.450 nan 8.310 nan 0.000 0.439 446 E N 2.061 122.300 120.200 0.065 0.000 2.146 446 E HA 0.475 4.814 4.350 -0.018 0.000 0.282 446 E C -0.296 176.413 176.600 0.180 0.000 0.989 446 E CA -0.556 55.906 56.400 0.103 0.000 0.799 446 E CB 0.245 nan 29.700 nan 0.000 1.088 446 E HN 0.238 nan 8.360 nan 0.000 0.397 447 T N 1.534 116.177 114.554 0.149 0.000 2.928 447 T HA 0.342 4.681 4.350 -0.018 0.000 0.305 447 T C 0.151 174.999 174.700 0.247 0.000 1.035 447 T CA -0.037 62.185 62.100 0.204 0.000 1.145 447 T CB 0.585 69.532 68.868 0.131 0.000 0.963 447 T HN 0.414 nan 8.240 nan 0.000 0.545 448 V N 3.757 123.867 119.914 0.328 0.000 2.495 448 V HA 0.553 4.662 4.120 -0.018 0.000 0.298 448 V C 0.097 176.377 176.094 0.310 0.000 1.031 448 V CA -0.662 61.807 62.300 0.281 0.000 0.871 448 V CB 2.206 34.125 31.823 0.160 0.000 0.988 448 V HN 1.002 nan 8.190 nan 0.000 0.432 449 T N 3.307 118.042 114.554 0.302 0.000 2.921 449 T HA 0.404 4.743 4.350 -0.018 0.000 0.297 449 T C -0.371 174.328 174.700 -0.002 0.000 1.013 449 T CA -0.462 61.732 62.100 0.156 0.000 0.990 449 T CB 1.245 70.167 68.868 0.090 0.000 1.023 449 T HN 0.968 nan 8.240 nan 0.000 0.447 450 c N 2.647 121.032 118.600 -0.359 0.000 2.370 450 c HA 0.789 5.348 4.570 -0.018 0.000 0.354 450 c C -0.129 173.685 174.090 -0.460 0.000 1.218 450 c CA -1.092 54.702 56.329 -0.891 0.000 2.154 450 c CB -0.642 40.999 42.510 -1.448 0.000 2.391 450 c HN 0.910 nan 8.230 nan 0.000 0.540 451 N N 1.298 119.749 118.700 -0.415 0.000 2.443 451 N HA 0.589 5.319 4.740 -0.018 0.000 0.269 451 N C -1.235 174.127 175.510 -0.247 0.000 0.985 451 N CA -0.477 52.428 53.050 -0.243 0.000 0.921 451 N CB 1.892 40.283 38.487 -0.159 0.000 1.195 451 N HN 0.635 nan 8.380 nan 0.000 0.492 452 V N 1.291 121.082 119.914 -0.205 0.000 2.384 452 V HA 0.795 4.904 4.120 -0.018 0.000 0.287 452 V C -0.282 175.731 176.094 -0.135 0.000 1.020 452 V CA -0.754 61.432 62.300 -0.189 0.000 0.850 452 V CB 1.199 32.900 31.823 -0.203 0.000 0.987 452 V HN 0.786 nan 8.190 nan 0.000 0.436 453 A N 3.414 126.162 122.820 -0.120 0.000 2.331 453 A HA 0.673 4.982 4.320 -0.018 0.000 0.320 453 A C -0.637 176.917 177.584 -0.050 0.000 1.138 453 A CA -0.505 51.486 52.037 -0.076 0.000 0.790 453 A CB 0.757 19.712 19.000 -0.074 0.000 1.206 453 A HN 0.979 nan 8.150 nan 0.000 0.470 454 H N 5.569 124.556 119.070 -0.137 0.000 2.736 454 H HA 0.274 4.820 4.556 -0.017 0.000 0.271 454 H C -2.065 173.214 175.328 -0.082 0.000 1.184 454 H CA -2.048 53.916 56.048 -0.140 0.000 1.378 454 H CB 1.737 31.419 29.762 -0.133 0.000 1.428 454 H HN 0.467 nan 8.280 nan 0.000 0.500 455 P HA -0.155 nan 4.420 nan 0.000 0.215 455 P C 1.380 178.518 177.300 -0.271 0.000 1.153 455 P CA 1.402 64.382 63.100 -0.201 0.000 0.853 455 P CB 0.176 31.791 31.700 -0.142 0.000 0.788 456 A N 0.558 123.117 122.820 -0.436 0.000 2.076 456 A HA -0.140 4.170 4.320 -0.018 0.000 0.220 456 A C 2.058 179.501 177.584 -0.236 0.000 1.160 456 A CA 2.222 54.060 52.037 -0.332 0.000 0.653 456 A CB -1.224 17.562 19.000 -0.357 0.000 0.801 456 A HN 0.436 nan 8.150 nan 0.000 0.455 457 S N -2.451 113.087 115.700 -0.271 0.000 2.749 457 S HA 0.327 4.786 4.470 -0.018 0.000 0.246 457 S C 0.381 174.969 174.600 -0.020 0.000 1.023 457 S CA 0.602 58.781 58.200 -0.034 0.000 1.012 457 S CB -0.346 62.946 63.200 0.154 0.000 0.942 457 S HN 0.573 nan 8.310 nan 0.000 0.531 458 S N 1.683 117.342 115.700 -0.070 0.000 3.410 458 S HA -0.133 4.326 4.470 -0.018 0.000 0.369 458 S C 0.109 174.700 174.600 -0.015 0.000 0.961 458 S CA 1.005 59.178 58.200 -0.044 0.000 1.248 458 S CB -1.887 61.293 63.200 -0.032 0.000 0.914 458 S HN 0.783 nan 8.310 nan 0.000 0.497 459 T N 2.028 116.584 114.554 0.004 0.000 2.829 459 T HA 0.583 4.922 4.350 -0.018 0.000 0.282 459 T C -0.029 174.664 174.700 -0.010 0.000 0.990 459 T CA -0.563 61.547 62.100 0.018 0.000 1.028 459 T CB 1.254 70.166 68.868 0.074 0.000 0.951 459 T HN 0.179 nan 8.240 nan 0.000 0.460 460 K N 1.858 122.242 120.400 -0.026 0.000 2.637 460 K HA 0.625 4.934 4.320 -0.018 0.000 0.248 460 K C -1.563 175.007 176.600 -0.051 0.000 0.971 460 K CA -0.568 55.692 56.287 -0.045 0.000 0.858 460 K CB 2.179 34.654 32.500 -0.042 0.000 1.170 460 K HN 0.389 nan 8.250 nan 0.000 0.443 461 V N 2.285 122.156 119.914 -0.072 0.000 2.709 461 V HA 0.578 4.687 4.120 -0.018 0.000 0.308 461 V C -1.630 174.406 176.094 -0.096 0.000 1.062 461 V CA -0.536 61.719 62.300 -0.075 0.000 0.901 461 V CB 1.923 33.696 31.823 -0.082 0.000 1.003 461 V HN 0.694 nan 8.190 nan 0.000 0.425 462 D N 4.645 124.999 120.400 -0.076 0.000 2.278 462 D HA 0.554 5.183 4.640 -0.018 0.000 0.245 462 D C -0.873 175.389 176.300 -0.063 0.000 1.052 462 D CA -0.356 53.596 54.000 -0.080 0.000 0.834 462 D CB 2.078 42.849 40.800 -0.049 0.000 1.194 462 D HN 0.469 nan 8.370 nan 0.000 0.481 463 K N 1.315 121.670 120.400 -0.074 0.000 2.502 463 K HA 0.189 4.498 4.320 -0.018 0.000 0.254 463 K C -0.642 175.970 176.600 0.021 0.000 0.947 463 K CA -0.713 55.557 56.287 -0.028 0.000 0.834 463 K CB 1.318 33.788 32.500 -0.050 0.000 1.112 463 K HN 0.149 nan 8.250 nan 0.000 0.427 464 K N 5.230 125.672 120.400 0.069 0.000 2.298 464 K HA 0.205 4.514 4.320 -0.018 0.000 0.280 464 K C -0.349 176.362 176.600 0.185 0.000 1.032 464 K CA -0.477 55.889 56.287 0.131 0.000 0.958 464 K CB 0.534 33.105 32.500 0.119 0.000 0.978 464 K HN 0.499 nan 8.250 nan 0.000 0.472 465 I N 5.211 125.945 120.570 0.274 0.000 2.337 465 I HA 0.122 4.281 4.170 -0.018 0.000 0.291 465 I C -0.013 176.398 176.117 0.491 0.000 1.046 465 I CA -0.549 60.950 61.300 0.331 0.000 1.324 465 I CB 0.798 38.945 38.000 0.246 0.000 1.409 465 I HN 0.272 nan 8.210 nan 0.000 0.494 466 V N 8.762 128.902 119.914 0.378 0.000 2.483 466 V HA 0.383 4.492 4.120 -0.018 0.000 0.295 466 V C -1.965 174.324 176.094 0.325 0.000 1.035 466 V CA -1.670 60.800 62.300 0.283 0.000 0.896 466 V CB 1.730 33.642 31.823 0.148 0.000 0.986 466 V HN 0.608 nan 8.190 nan 0.000 0.447 467 P HA 0.203 nan 4.420 nan 0.000 0.268 467 P C -0.433 176.933 177.300 0.110 0.000 1.204 467 P CA -0.012 63.156 63.100 0.113 0.000 0.768 467 P CB 0.893 32.425 31.700 -0.279 0.000 0.842 468 R N 0.000 120.590 120.500 0.150 0.000 2.786 468 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 468 R CA 0.000 56.161 56.100 0.101 0.000 0.921 468 R CB 0.000 30.364 30.300 0.107 0.000 0.687 468 R HN 0.000 nan 8.270 nan 0.000 0.535