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 3n00_1_A DATA FIRST_RESID 283 DATA SEQUENCE PTVEDVISQV ARAHREIFXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE QEIWEDFSMS FTPAVREVVE FAKHIPGFRD LSQHDQVTLL KAGTFEVLMV DATA SEQUENCE RFASLFNVKD XXXXXXXXXX XXXXELGAMG MGDLLSAMFD FSEKLNSLAL DATA SEQUENCE TEEELGLFTA VVLVSADRSG MENSASVEQL QETLLRALRA LVLKNRPLET DATA SEQUENCE SRFTKLLLKL PDLRTLNNMH SEKLLSFRV 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 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P C 0.000 177.309 177.300 0.015 0.000 1.155 283 P CA 0.000 63.109 63.100 0.014 0.000 0.800 283 P CB 0.000 31.710 31.700 0.016 0.000 0.726 284 T N -1.540 113.023 114.554 0.015 0.000 2.918 284 T HA 0.263 4.613 4.350 -0.000 0.000 0.302 284 T C 1.361 176.072 174.700 0.017 0.000 1.045 284 T CA -0.030 62.078 62.100 0.014 0.000 1.114 284 T CB 0.471 69.347 68.868 0.013 0.000 0.965 284 T HN 0.211 nan 8.240 nan 0.000 0.540 285 V N 2.712 122.634 119.914 0.014 0.000 2.380 285 V HA -0.151 3.969 4.120 -0.000 0.000 0.251 285 V C 3.303 179.410 176.094 0.022 0.000 1.063 285 V CA 2.730 65.040 62.300 0.016 0.000 1.055 285 V CB -1.797 30.030 31.823 0.007 0.000 0.657 285 V HN 1.092 nan 8.190 nan 0.000 0.455 286 E N -0.310 119.902 120.200 0.020 0.000 2.072 286 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 286 E C 1.879 178.496 176.600 0.030 0.000 0.985 286 E CA 1.447 57.861 56.400 0.024 0.000 0.801 286 E CB -0.630 29.082 29.700 0.019 0.000 0.750 286 E HN 0.719 nan 8.360 nan 0.000 0.452 287 D N 0.348 120.765 120.400 0.027 0.000 2.092 287 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 287 D C 2.182 178.505 176.300 0.038 0.000 0.994 287 D CA 1.860 55.879 54.000 0.031 0.000 0.828 287 D CB -0.428 40.387 40.800 0.026 0.000 0.963 287 D HN 0.317 nan 8.370 nan 0.000 0.450 288 V N 1.637 121.573 119.914 0.036 0.000 2.255 288 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 288 V C 2.639 178.766 176.094 0.054 0.000 1.051 288 V CA 1.321 63.647 62.300 0.042 0.000 1.018 288 V CB -0.470 31.377 31.823 0.040 0.000 0.641 288 V HN 0.179 nan 8.190 nan 0.000 0.445 289 I N 0.187 120.789 120.570 0.054 0.000 2.151 289 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 289 I C 2.767 178.926 176.117 0.071 0.000 1.080 289 I CA 2.072 63.411 61.300 0.064 0.000 1.339 289 I CB -0.559 37.473 38.000 0.053 0.000 1.039 289 I HN 0.415 nan 8.210 nan 0.000 0.409 290 S N 0.150 115.886 115.700 0.060 0.000 2.348 290 S HA -0.308 4.162 4.470 -0.000 0.000 0.221 290 S C 2.099 176.744 174.600 0.075 0.000 1.033 290 S CA 1.950 60.188 58.200 0.062 0.000 1.010 290 S CB -0.329 62.900 63.200 0.049 0.000 0.891 290 S HN 0.458 nan 8.310 nan 0.000 0.442 291 Q N -0.126 119.716 119.800 0.071 0.000 2.061 291 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 291 Q C 2.181 178.243 176.000 0.104 0.000 0.984 291 Q CA 2.195 58.046 55.803 0.081 0.000 0.846 291 Q CB -0.272 28.505 28.738 0.064 0.000 0.902 291 Q HN 0.520 nan 8.270 nan 0.000 0.421 292 V N 0.666 120.642 119.914 0.102 0.000 2.295 292 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 292 V C 2.302 178.555 176.094 0.265 0.000 1.049 292 V CA 1.828 64.219 62.300 0.150 0.000 1.024 292 V CB -1.072 30.828 31.823 0.128 0.000 0.648 292 V HN 0.534 nan 8.190 nan 0.000 0.447 293 A N -0.142 122.795 122.820 0.195 0.000 1.940 293 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 293 A C 2.389 180.099 177.584 0.210 0.000 1.176 293 A CA 2.196 54.354 52.037 0.202 0.000 0.631 293 A CB -0.557 18.522 19.000 0.132 0.000 0.814 293 A HN 0.515 nan 8.150 nan 0.000 0.446 294 R N -0.472 120.120 120.500 0.153 0.000 2.062 294 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 294 R C 2.382 178.740 176.300 0.096 0.000 1.136 294 R CA 1.485 57.648 56.100 0.106 0.000 0.948 294 R CB -0.487 29.860 30.300 0.078 0.000 0.845 294 R HN 0.405 nan 8.270 nan 0.000 0.430 295 A N 0.767 123.658 122.820 0.118 0.000 1.892 295 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 295 A C 2.195 179.917 177.584 0.229 0.000 1.188 295 A CA 1.862 53.938 52.037 0.065 0.000 0.631 295 A CB -1.195 17.867 19.000 0.104 0.000 0.822 295 A HN 0.650 nan 8.150 nan 0.000 0.447 296 H N -0.660 118.612 119.070 0.337 0.000 2.353 296 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 296 H C 2.392 177.813 175.328 0.155 0.000 1.090 296 H CA 1.848 58.048 56.048 0.253 0.000 1.327 296 H CB -0.029 29.855 29.762 0.203 0.000 1.383 296 H HN 0.452 nan 8.280 nan 0.000 0.508 297 R N 0.236 120.791 120.500 0.092 0.000 2.075 297 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 297 R C 2.458 178.720 176.300 -0.064 0.000 1.126 297 R CA 1.551 57.648 56.100 -0.006 0.000 0.963 297 R CB 0.066 30.395 30.300 0.049 0.000 0.858 297 R HN 0.491 nan 8.270 nan 0.000 0.435 298 E N 0.043 120.201 120.200 -0.069 0.000 2.047 298 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 298 E C 1.833 178.323 176.600 -0.182 0.000 0.987 298 E CA 1.183 57.516 56.400 -0.112 0.000 0.799 298 E CB 0.076 29.701 29.700 -0.126 0.000 0.752 298 E HN 0.316 nan 8.360 nan 0.000 0.449 299 I N -0.291 120.104 120.570 -0.291 0.000 2.852 299 I HA -0.018 4.152 4.170 -0.000 0.000 0.264 299 I C 0.343 176.087 176.117 -0.623 0.000 1.179 299 I CA 0.069 61.081 61.300 -0.480 0.000 1.480 299 I CB 0.246 37.867 38.000 -0.632 0.000 1.111 299 I HN -0.072 nan 8.210 nan 0.000 0.441 433 Q N 1.210 121.074 119.800 0.107 0.000 2.214 433 Q HA 0.469 4.809 4.340 -0.000 0.000 0.229 433 Q C 1.475 177.574 176.000 0.164 0.000 0.835 433 Q CA 1.119 57.035 55.803 0.189 0.000 0.953 433 Q CB 0.566 29.421 28.738 0.195 0.000 1.131 433 Q HN 0.653 nan 8.270 nan 0.000 0.501 434 E N 1.233 121.496 120.200 0.104 0.000 2.150 434 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 434 E C 1.870 178.532 176.600 0.103 0.000 0.985 434 E CA 1.640 58.087 56.400 0.079 0.000 0.814 434 E CB -0.796 28.937 29.700 0.054 0.000 0.752 434 E HN 0.355 nan 8.360 nan 0.000 0.466 435 I N -0.964 119.678 120.570 0.120 0.000 2.315 435 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 435 I C 2.337 178.601 176.117 0.245 0.000 1.117 435 I CA 1.057 62.437 61.300 0.134 0.000 1.404 435 I CB -0.952 37.095 38.000 0.079 0.000 1.071 435 I HN 0.827 nan 8.210 nan 0.000 0.419 436 W N 1.647 122.969 121.300 0.038 0.000 2.409 436 W HA -0.091 4.569 4.660 -0.000 0.000 0.299 436 W C 2.413 178.967 176.519 0.058 0.000 1.203 436 W CA 1.414 58.800 57.345 0.068 0.000 1.298 436 W CB -0.675 28.798 29.460 0.022 0.000 1.127 436 W HN 0.314 nan 8.180 nan 0.000 0.528 437 E N -0.325 119.890 120.200 0.025 0.000 2.118 437 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 437 E C 2.020 178.597 176.600 -0.039 0.000 0.992 437 E CA 1.897 58.203 56.400 -0.157 0.000 0.804 437 E CB -0.539 29.106 29.700 -0.093 0.000 0.741 437 E HN 0.515 nan 8.360 nan 0.000 0.458 438 D N 0.712 121.159 120.400 0.078 0.000 2.103 438 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 438 D C 1.683 178.062 176.300 0.131 0.000 0.978 438 D CA 0.952 55.007 54.000 0.091 0.000 0.829 438 D CB -0.758 nan 40.800 nan 0.000 0.981 438 D HN 0.110 nan 8.370 nan 0.000 0.464 439 F N 1.753 121.733 119.950 0.050 0.000 2.095 439 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 439 F C 2.746 178.630 175.800 0.139 0.000 1.104 439 F CA 2.042 60.086 58.000 0.073 0.000 1.232 439 F CB -0.361 38.749 39.000 0.184 0.000 0.987 439 F HN 0.127 nan 8.300 nan 0.000 0.475 440 S N 0.240 115.983 115.700 0.071 0.000 2.370 440 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 440 S C 1.990 176.640 174.600 0.083 0.000 1.033 440 S CA 1.734 59.857 58.200 -0.128 0.000 1.011 440 S CB -0.368 62.362 63.200 -0.785 0.000 0.852 440 S HN 0.423 nan 8.310 nan 0.000 0.457 441 M N 0.977 120.630 119.600 0.088 0.000 2.556 441 M HA 0.086 4.566 4.480 -0.000 0.000 0.245 441 M C 2.429 178.778 176.300 0.081 0.000 1.128 441 M CA 0.515 55.953 55.300 0.229 0.000 1.069 441 M CB -0.416 32.292 32.600 0.181 0.000 1.469 441 M HN 0.435 nan 8.290 nan 0.000 0.494 442 S N 0.749 116.407 115.700 -0.070 0.000 2.383 442 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 442 S C 1.598 176.063 174.600 -0.225 0.000 1.030 442 S CA 1.546 59.616 58.200 -0.217 0.000 1.002 442 S CB -0.680 62.264 63.200 -0.428 0.000 0.829 442 S HN 0.321 nan 8.310 nan 0.000 0.467 443 F N 2.173 122.063 119.950 -0.099 0.000 2.216 443 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 443 F C 2.798 178.595 175.800 -0.006 0.000 1.085 443 F CA 1.502 59.464 58.000 -0.064 0.000 1.326 443 F CB -0.874 38.088 39.000 -0.063 0.000 1.027 443 F HN 0.135 nan 8.300 nan 0.000 0.497 444 T N 1.079 115.740 114.554 0.178 0.000 2.701 444 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 444 T C -0.319 174.414 174.700 0.054 0.000 1.040 444 T CA 1.536 63.693 62.100 0.096 0.000 1.147 444 T CB -1.357 67.542 68.868 0.051 0.000 0.865 444 T HN 0.154 nan 8.240 nan 0.000 0.426 445 P HA 0.067 nan 4.420 nan 0.000 0.219 445 P C 1.434 178.746 177.300 0.019 0.000 1.150 445 P CA 1.138 64.245 63.100 0.011 0.000 0.814 445 P CB -0.185 31.512 31.700 -0.005 0.000 0.787 446 A N 0.261 123.096 122.820 0.025 0.000 1.877 446 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 446 A C 2.464 180.107 177.584 0.099 0.000 1.186 446 A CA 1.991 54.059 52.037 0.052 0.000 0.620 446 A CB -1.696 17.304 19.000 -0.001 0.000 0.822 446 A HN 0.052 nan 8.150 nan 0.000 0.443 447 V N 0.146 120.126 119.914 0.110 0.000 2.407 447 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 447 V C 2.611 178.753 176.094 0.079 0.000 1.055 447 V CA 2.227 64.594 62.300 0.112 0.000 1.049 447 V CB -0.875 31.016 31.823 0.114 0.000 0.662 447 V HN 0.511 nan 8.190 nan 0.000 0.455 448 R N -0.222 120.308 120.500 0.051 0.000 2.115 448 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 448 R C 2.285 178.587 176.300 0.004 0.000 1.111 448 R CA 1.390 57.505 56.100 0.025 0.000 0.976 448 R CB -0.240 30.066 30.300 0.009 0.000 0.870 448 R HN 0.638 nan 8.270 nan 0.000 0.445 449 E N 0.188 120.381 120.200 -0.012 0.000 2.072 449 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 449 E C 2.034 178.589 176.600 -0.074 0.000 0.985 449 E CA 1.270 57.595 56.400 -0.124 0.000 0.801 449 E CB 0.035 29.645 29.700 -0.150 0.000 0.750 449 E HN 0.077 nan 8.360 nan 0.000 0.452 450 V N 0.955 120.946 119.914 0.129 0.000 2.343 450 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 450 V C 2.339 178.524 176.094 0.151 0.000 1.051 450 V CA 1.296 63.745 62.300 0.249 0.000 1.036 450 V CB -0.368 31.587 31.823 0.221 0.000 0.654 450 V HN 0.135 nan 8.190 nan 0.000 0.451 451 V N -0.001 119.961 119.914 0.079 0.000 2.343 451 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 451 V C 2.538 178.650 176.094 0.031 0.000 1.051 451 V CA 2.291 64.616 62.300 0.041 0.000 1.036 451 V CB -0.598 31.255 31.823 0.050 0.000 0.654 451 V HN 0.590 nan 8.190 nan 0.000 0.451 452 E N 0.037 120.262 120.200 0.042 0.000 2.072 452 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 452 E C 1.898 178.594 176.600 0.161 0.000 0.985 452 E CA 1.359 57.805 56.400 0.077 0.000 0.801 452 E CB -0.443 29.269 29.700 0.020 0.000 0.750 452 E HN 0.481 nan 8.360 nan 0.000 0.452 453 F N 1.064 120.961 119.950 -0.088 0.000 2.065 453 F HA -0.242 4.285 4.527 0.000 0.000 0.298 453 F C 2.100 177.887 175.800 -0.021 0.000 1.112 453 F CA 2.064 60.034 58.000 -0.050 0.000 1.212 453 F CB -1.040 37.963 39.000 0.004 0.000 0.975 453 F HN 0.102 nan 8.300 nan 0.000 0.476 454 A N 0.244 122.930 122.820 -0.224 0.000 1.927 454 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 454 A C 2.236 179.489 177.584 -0.552 0.000 1.185 454 A CA 2.242 53.854 52.037 -0.709 0.000 0.639 454 A CB -0.866 17.506 19.000 -1.047 0.000 0.820 454 A HN 0.552 nan 8.150 nan 0.000 0.451 455 K N -1.527 118.760 120.400 -0.189 0.000 2.280 455 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 455 K C 1.412 177.926 176.600 -0.142 0.000 1.047 455 K CA 1.481 57.743 56.287 -0.042 0.000 0.942 455 K CB -0.226 32.256 32.500 -0.030 0.000 0.739 455 K HN 0.703 nan 8.250 nan 0.000 0.457 456 H N -0.184 118.799 119.070 -0.145 0.000 2.539 456 H HA 0.187 4.743 4.556 -0.000 0.000 0.269 456 H C 0.029 175.258 175.328 -0.165 0.000 0.980 456 H CA 0.004 55.980 56.048 -0.121 0.000 1.152 456 H CB 0.130 29.838 29.762 -0.091 0.000 1.407 456 H HN -0.001 nan 8.280 nan 0.000 0.564 457 I N 3.070 123.543 120.570 -0.161 0.000 2.436 457 I HA 0.095 4.265 4.170 -0.000 0.000 0.289 457 I C -2.094 174.019 176.117 -0.007 0.000 1.083 457 I CA -2.076 59.131 61.300 -0.155 0.000 1.372 457 I CB 0.847 38.696 38.000 -0.252 0.000 1.408 457 I HN -0.122 nan 8.210 nan 0.000 0.516 458 P HA -0.012 nan 4.420 nan 0.000 0.257 458 P C 0.871 178.198 177.300 0.044 0.000 1.189 458 P CA 0.809 63.923 63.100 0.025 0.000 0.780 458 P CB 0.354 32.068 31.700 0.023 0.000 0.772 459 G N 2.931 111.760 108.800 0.048 0.000 2.213 459 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.236 459 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.236 459 G C 0.773 175.709 174.900 0.060 0.000 0.991 459 G CA 0.081 45.206 45.100 0.042 0.000 0.629 459 G HN 0.471 nan 8.290 nan 0.000 0.517 460 F N 2.009 121.934 119.950 -0.042 0.000 2.134 460 F HA 0.096 4.622 4.527 -0.000 0.000 0.299 460 F C 2.514 178.294 175.800 -0.032 0.000 1.097 460 F CA 2.159 60.136 58.000 -0.039 0.000 1.264 460 F CB 0.004 38.969 39.000 -0.057 0.000 1.001 460 F HN 0.143 nan 8.300 nan 0.000 0.479 461 R N 0.281 120.819 120.500 0.063 0.000 2.319 461 R HA -0.018 4.322 4.340 -0.000 0.000 0.204 461 R C 0.613 176.871 176.300 -0.070 0.000 0.954 461 R CA 0.625 56.711 56.100 -0.024 0.000 1.066 461 R CB -0.370 29.956 30.300 0.042 0.000 0.991 461 R HN 0.368 nan 8.270 nan 0.000 0.486 462 D N 0.575 120.930 120.400 -0.075 0.000 2.346 462 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 462 D C 0.865 177.103 176.300 -0.103 0.000 1.001 462 D CA 0.288 54.246 54.000 -0.070 0.000 0.871 462 D CB 0.329 41.104 40.800 -0.042 0.000 0.943 462 D HN 0.112 nan 8.370 nan 0.000 0.518 463 L N 1.513 122.629 121.223 -0.178 0.000 2.467 463 L HA 0.068 4.408 4.340 -0.000 0.000 0.270 463 L C 1.225 177.994 176.870 -0.168 0.000 1.205 463 L CA -0.395 54.327 54.840 -0.197 0.000 0.828 463 L CB 0.383 42.241 42.059 -0.334 0.000 1.101 463 L HN -0.042 nan 8.230 nan 0.000 0.479 464 S N 0.841 116.478 115.700 -0.106 0.000 2.576 464 S HA 0.004 4.474 4.470 -0.000 0.000 0.272 464 S C 0.786 175.346 174.600 -0.067 0.000 1.352 464 S CA -0.566 57.598 58.200 -0.060 0.000 1.021 464 S CB 1.070 64.260 63.200 -0.016 0.000 0.887 464 S HN 0.620 nan 8.310 nan 0.000 0.542 465 Q N 0.722 120.505 119.800 -0.028 0.000 2.112 465 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 465 Q C 2.014 178.018 176.000 0.006 0.000 0.987 465 Q CA 2.441 58.234 55.803 -0.016 0.000 0.858 465 Q CB -0.705 28.038 28.738 0.008 0.000 0.905 465 Q HN 1.044 nan 8.270 nan 0.000 0.420 466 H N 0.723 119.764 119.070 -0.048 0.000 2.319 466 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 466 H C 1.360 176.663 175.328 -0.042 0.000 1.092 466 H CA 2.091 58.118 56.048 -0.034 0.000 1.302 466 H CB 0.222 29.967 29.762 -0.029 0.000 1.373 466 H HN 0.173 nan 8.280 nan 0.000 0.497 467 D N 0.036 120.471 120.400 0.058 0.000 2.097 467 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 467 D C 2.283 178.509 176.300 -0.123 0.000 0.984 467 D CA 1.087 55.076 54.000 -0.018 0.000 0.826 467 D CB -0.383 40.405 40.800 -0.020 0.000 0.973 467 D HN 0.543 nan 8.370 nan 0.000 0.460 468 Q N 0.224 119.884 119.800 -0.234 0.000 2.047 468 Q HA -0.168 4.172 4.340 -0.000 0.000 0.211 468 Q C 2.329 178.352 176.000 0.039 0.000 1.005 468 Q CA 1.472 57.096 55.803 -0.299 0.000 0.866 468 Q CB -0.297 28.246 28.738 -0.326 0.000 0.938 468 Q HN 0.168 nan 8.270 nan 0.000 0.414 469 V N 0.387 120.291 119.914 -0.018 0.000 2.407 469 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 469 V C 2.210 178.280 176.094 -0.040 0.000 1.055 469 V CA 2.127 64.423 62.300 -0.007 0.000 1.049 469 V CB -0.812 30.977 31.823 -0.057 0.000 0.662 469 V HN 0.458 nan 8.190 nan 0.000 0.455 470 T N 0.195 114.671 114.554 -0.129 0.000 2.788 470 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 470 T C 1.883 176.578 174.700 -0.008 0.000 1.044 470 T CA 1.386 63.413 62.100 -0.121 0.000 1.139 470 T CB -0.236 68.516 68.868 -0.194 0.000 0.867 470 T HN 0.283 nan 8.240 nan 0.000 0.454 471 L N 0.132 121.384 121.223 0.050 0.000 2.056 471 L HA 0.002 4.341 4.340 -0.000 0.000 0.207 471 L C 2.376 179.326 176.870 0.133 0.000 1.078 471 L CA 1.004 55.915 54.840 0.118 0.000 0.749 471 L CB -0.391 41.801 42.059 0.222 0.000 0.901 471 L HN 0.264 nan 8.230 nan 0.000 0.433 472 L N -0.560 120.757 121.223 0.157 0.000 2.056 472 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 472 L C 2.616 179.538 176.870 0.086 0.000 1.078 472 L CA 1.322 56.237 54.840 0.125 0.000 0.749 472 L CB -0.393 41.748 42.059 0.136 0.000 0.901 472 L HN 0.160 nan 8.230 nan 0.000 0.433 473 K N -0.131 120.304 120.400 0.059 0.000 2.026 473 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 473 K C 2.218 178.844 176.600 0.043 0.000 1.048 473 K CA 1.461 57.771 56.287 0.038 0.000 0.929 473 K CB -0.265 32.238 32.500 0.005 0.000 0.713 473 K HN 0.295 nan 8.250 nan 0.000 0.439 474 A N 0.668 123.512 122.820 0.041 0.000 1.897 474 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 474 A C 2.205 179.828 177.584 0.064 0.000 1.181 474 A CA 1.823 53.884 52.037 0.040 0.000 0.620 474 A CB -0.552 18.468 19.000 0.034 0.000 0.821 474 A HN 0.431 nan 8.150 nan 0.000 0.443 475 G N -2.409 106.438 108.800 0.078 0.000 3.044 475 G HA2 0.187 4.147 3.960 -0.000 0.000 0.223 475 G HA3 0.187 4.147 3.960 -0.000 0.000 0.223 475 G C 1.220 176.177 174.900 0.095 0.000 1.123 475 G CA 1.011 46.160 45.100 0.081 0.000 0.765 475 G HN 0.362 nan 8.290 nan 0.000 0.546 476 T N 0.844 115.465 114.554 0.113 0.000 2.777 476 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 476 T C 1.852 176.635 174.700 0.138 0.000 1.040 476 T CA 0.863 63.034 62.100 0.118 0.000 1.141 476 T CB -0.264 68.676 68.868 0.120 0.000 0.868 476 T HN 0.265 nan 8.240 nan 0.000 0.444 477 F N 2.014 121.985 119.950 0.036 0.000 2.126 477 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 477 F C 2.243 178.055 175.800 0.019 0.000 1.096 477 F CA 1.447 59.471 58.000 0.040 0.000 1.255 477 F CB -0.171 38.841 39.000 0.021 0.000 0.997 477 F HN 0.183 nan 8.300 nan 0.000 0.479 478 E N -0.367 119.918 120.200 0.141 0.000 2.106 478 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 478 E C 2.300 178.836 176.600 -0.107 0.000 0.984 478 E CA 1.434 57.831 56.400 -0.005 0.000 0.806 478 E CB -0.299 29.423 29.700 0.036 0.000 0.750 478 E HN 0.293 nan 8.360 nan 0.000 0.458 479 V N 1.528 121.404 119.914 -0.062 0.000 2.343 479 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 479 V C 2.288 178.310 176.094 -0.120 0.000 1.051 479 V CA 1.458 63.708 62.300 -0.083 0.000 1.036 479 V CB -0.443 31.374 31.823 -0.010 0.000 0.654 479 V HN 0.288 nan 8.190 nan 0.000 0.451 480 L N -1.034 120.118 121.223 -0.119 0.000 2.079 480 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 480 L C 2.656 179.409 176.870 -0.194 0.000 1.081 480 L CA 1.255 56.010 54.840 -0.141 0.000 0.752 480 L CB -0.549 41.453 42.059 -0.096 0.000 0.896 480 L HN 0.306 nan 8.230 nan 0.000 0.433 481 M N -0.798 118.626 119.600 -0.294 0.000 2.149 481 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 481 M C 2.310 178.594 176.300 -0.026 0.000 1.064 481 M CA 1.478 56.632 55.300 -0.244 0.000 1.102 481 M CB -1.081 31.276 32.600 -0.405 0.000 1.369 481 M HN 0.115 nan 8.290 nan 0.000 0.408 482 V N -0.337 119.579 119.914 0.004 0.000 2.379 482 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 482 V C 2.603 178.706 176.094 0.014 0.000 1.044 482 V CA 1.226 63.613 62.300 0.144 0.000 1.036 482 V CB -0.566 31.314 31.823 0.095 0.000 0.664 482 V HN 0.338 nan 8.190 nan 0.000 0.453 483 R N -0.480 119.950 120.500 -0.116 0.000 2.075 483 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 483 R C 2.390 178.633 176.300 -0.095 0.000 1.126 483 R CA 1.379 57.366 56.100 -0.188 0.000 0.963 483 R CB -1.251 28.882 30.300 -0.279 0.000 0.858 483 R HN 0.528 nan 8.270 nan 0.000 0.435 484 F N 0.606 120.519 119.950 -0.062 0.000 2.126 484 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 484 F C 2.807 178.612 175.800 0.009 0.000 1.096 484 F CA 0.168 58.152 58.000 -0.027 0.000 1.255 484 F CB -1.315 37.678 39.000 -0.013 0.000 0.997 484 F HN 0.319 nan 8.300 nan 0.000 0.479 485 A N 0.665 123.518 122.820 0.055 0.000 1.909 485 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 485 A C 2.252 179.843 177.584 0.011 0.000 1.223 485 A CA 3.057 55.136 52.037 0.071 0.000 0.658 485 A CB -1.447 nan 19.000 nan 0.000 0.831 485 A HN 0.634 nan 8.150 nan 0.000 0.462 486 S N -1.070 114.627 115.700 -0.006 0.000 2.371 486 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 486 S C 1.713 176.302 174.600 -0.019 0.000 1.029 486 S CA 1.399 59.589 58.200 -0.017 0.000 0.978 486 S CB -1.172 62.017 63.200 -0.020 0.000 0.833 486 S HN 1.344 nan 8.310 nan 0.000 0.466 487 L N 0.812 122.021 121.223 -0.024 0.000 2.713 487 L HA 0.624 4.964 4.340 -0.000 0.000 0.245 487 L C 1.517 178.380 176.870 -0.012 0.000 1.169 487 L CA 0.813 55.640 54.840 -0.022 0.000 0.962 487 L CB -2.568 39.472 42.059 -0.031 0.000 1.161 487 L HN 0.631 nan 8.230 nan 0.000 0.427 488 F N -0.645 119.300 119.950 -0.008 0.000 2.558 488 F HA 0.789 5.316 4.527 -0.000 0.000 0.172 488 F C 1.011 176.805 175.800 -0.009 0.000 0.933 488 F CA 0.726 58.723 58.000 -0.005 0.000 0.974 488 F CB -0.454 38.547 39.000 0.001 0.000 2.263 488 F HN 0.776 nan 8.300 nan 0.000 0.690 489 N N -3.139 115.554 118.700 -0.011 0.000 3.546 489 N HA 0.663 5.403 4.740 -0.000 0.000 0.362 489 N C 0.258 175.759 175.510 -0.015 0.000 1.477 489 N CA 0.742 53.784 53.050 -0.013 0.000 0.841 489 N CB 0.541 nan 38.487 nan 0.000 2.283 489 N HN 1.814 nan 8.380 nan 0.000 0.497 490 V N -1.921 117.984 119.914 -0.015 0.000 2.948 490 V HA 0.561 4.681 4.120 -0.000 0.000 0.234 490 V C 2.410 178.495 176.094 -0.014 0.000 1.205 490 V CA 2.336 64.626 62.300 -0.015 0.000 1.234 490 V CB -1.363 nan 31.823 nan 0.000 1.020 490 V HN 1.229 nan 8.190 nan 0.000 0.491 491 K N 0.298 120.690 120.400 -0.013 0.000 1.965 491 K HA 0.401 4.721 4.320 -0.000 0.000 0.214 491 K C 1.101 177.693 176.600 -0.014 0.000 1.042 491 K CA 3.147 59.426 56.287 -0.013 0.000 0.950 491 K CB -1.141 nan 32.500 nan 0.000 0.733 491 K HN 2.346 nan 8.250 nan 0.000 0.441 508 L N 1.973 123.142 121.223 -0.090 0.000 2.737 508 L HA 0.420 4.760 4.340 -0.000 0.000 0.236 508 L C 2.149 178.925 176.870 -0.158 0.000 1.219 508 L CA 0.640 55.403 54.840 -0.127 0.000 1.021 508 L CB 0.102 42.061 42.059 -0.166 0.000 1.291 508 L HN 0.771 nan 8.230 nan 0.000 0.470 509 G N 0.113 108.839 108.800 -0.123 0.000 2.402 509 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 509 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 509 G C 1.688 176.500 174.900 -0.146 0.000 1.162 509 G CA 0.748 45.773 45.100 -0.125 0.000 0.777 509 G HN 0.477 nan 8.290 nan 0.000 0.539 510 A N 1.195 123.936 122.820 -0.133 0.000 2.125 510 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 510 A C 2.329 179.786 177.584 -0.211 0.000 1.156 510 A CA 1.709 53.663 52.037 -0.138 0.000 0.671 510 A CB -0.480 18.462 19.000 -0.098 0.000 0.794 510 A HN 0.621 nan 8.150 nan 0.000 0.459 511 M N -3.358 116.075 119.600 -0.279 0.000 2.558 511 M HA 0.358 4.838 4.480 -0.000 0.000 0.255 511 M C 1.282 177.221 176.300 -0.600 0.000 1.113 511 M CA 1.288 56.291 55.300 -0.496 0.000 1.097 511 M CB 0.023 32.331 32.600 -0.486 0.000 1.426 511 M HN 0.611 nan 8.290 nan 0.000 0.488 512 G N -0.023 108.560 108.800 -0.361 0.000 2.176 512 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 512 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 512 G C 0.774 175.555 174.900 -0.198 0.000 0.986 512 G CA 0.620 45.561 45.100 -0.266 0.000 0.643 512 G HN 0.707 nan 8.290 nan 0.000 0.522 513 M N 1.051 120.498 119.600 -0.256 0.000 2.568 513 M HA 0.730 5.210 4.480 -0.000 0.000 0.226 513 M C 2.243 178.411 176.300 -0.219 0.000 1.148 513 M CA 1.520 56.673 55.300 -0.245 0.000 1.007 513 M CB -1.236 31.063 32.600 -0.502 0.000 1.651 513 M HN 1.214 nan 8.290 nan 0.000 0.488 514 G N 1.612 110.309 108.800 -0.172 0.000 2.524 514 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 514 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 514 G C 1.168 176.005 174.900 -0.105 0.000 1.239 514 G CA 1.119 46.142 45.100 -0.129 0.000 0.798 514 G HN 0.776 nan 8.290 nan 0.000 0.557 515 D N 0.510 120.868 120.400 -0.071 0.000 2.263 515 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 515 D C 2.306 178.488 176.300 -0.197 0.000 0.971 515 D CA 0.620 54.599 54.000 -0.036 0.000 0.867 515 D CB -0.275 40.573 40.800 0.080 0.000 0.929 515 D HN 0.292 nan 8.370 nan 0.000 0.492 516 L N 1.379 122.406 121.223 -0.327 0.000 1.971 516 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 516 L C 2.985 179.718 176.870 -0.229 0.000 1.083 516 L CA 2.134 56.666 54.840 -0.513 0.000 0.753 516 L CB -1.279 40.640 42.059 -0.234 0.000 0.893 516 L HN 0.129 nan 8.230 nan 0.000 0.436 517 L N -1.046 120.088 121.223 -0.147 0.000 2.189 517 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 517 L C 2.665 179.499 176.870 -0.061 0.000 1.097 517 L CA 2.714 57.500 54.840 -0.091 0.000 0.764 517 L CB -2.558 39.417 42.059 -0.140 0.000 0.900 517 L HN 0.683 nan 8.230 nan 0.000 0.436 518 S N -0.814 114.843 115.700 -0.072 0.000 2.414 518 S HA 0.265 4.735 4.470 -0.000 0.000 0.227 518 S C 2.436 177.038 174.600 0.004 0.000 1.022 518 S CA 1.622 59.803 58.200 -0.032 0.000 0.958 518 S CB -0.420 nan 63.200 nan 0.000 0.797 518 S HN 1.146 nan 8.310 nan 0.000 0.493 519 A N 1.089 123.904 122.820 -0.009 0.000 1.897 519 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 519 A C 2.257 179.901 177.584 0.100 0.000 1.181 519 A CA 1.415 53.493 52.037 0.069 0.000 0.620 519 A CB -0.464 18.608 19.000 0.119 0.000 0.821 519 A HN 0.536 nan 8.150 nan 0.000 0.443 520 M N -1.706 117.924 119.600 0.050 0.000 2.202 520 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 520 M C 2.140 178.513 176.300 0.122 0.000 1.063 520 M CA 1.645 57.002 55.300 0.095 0.000 1.097 520 M CB -0.554 32.074 32.600 0.046 0.000 1.382 520 M HN 0.561 nan 8.290 nan 0.000 0.413 521 F N 1.958 121.948 119.950 0.067 0.000 2.113 521 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 521 F C 1.968 177.803 175.800 0.059 0.000 1.103 521 F CA 2.098 60.127 58.000 0.047 0.000 1.248 521 F CB -0.608 38.402 39.000 0.016 0.000 0.999 521 F HN 0.053 nan 8.300 nan 0.000 0.475 522 D N -0.019 120.428 120.400 0.078 0.000 2.144 522 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 522 D C 2.040 178.398 176.300 0.097 0.000 0.978 522 D CA 1.242 55.285 54.000 0.073 0.000 0.833 522 D CB -0.923 39.925 40.800 0.080 0.000 0.961 522 D HN 0.435 nan 8.370 nan 0.000 0.470 523 F N 1.846 121.809 119.950 0.021 0.000 2.102 523 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 523 F C 2.420 178.225 175.800 0.008 0.000 1.105 523 F CA 1.562 59.577 58.000 0.025 0.000 1.239 523 F CB -0.430 38.597 39.000 0.045 0.000 0.991 523 F HN -0.011 nan 8.300 nan 0.000 0.474 524 S N 0.255 115.954 115.700 -0.002 0.000 2.383 524 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 524 S C 2.240 176.749 174.600 -0.153 0.000 1.026 524 S CA 1.244 59.379 58.200 -0.108 0.000 0.981 524 S CB -1.020 62.195 63.200 0.025 0.000 0.818 524 S HN 0.644 nan 8.310 nan 0.000 0.472 525 E N 2.260 122.404 120.200 -0.094 0.000 2.033 525 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 525 E C 1.824 178.339 176.600 -0.141 0.000 1.011 525 E CA 1.842 58.189 56.400 -0.089 0.000 0.815 525 E CB -0.893 28.778 29.700 -0.050 0.000 0.755 525 E HN 0.571 nan 8.360 nan 0.000 0.451 526 K N -0.900 119.390 120.400 -0.183 0.000 2.044 526 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 526 K C 2.327 178.745 176.600 -0.303 0.000 1.049 526 K CA 1.464 57.617 56.287 -0.224 0.000 0.927 526 K CB -0.318 32.042 32.500 -0.233 0.000 0.713 526 K HN 0.315 nan 8.250 nan 0.000 0.443 527 L N 1.704 122.658 121.223 -0.448 0.000 2.046 527 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 527 L C 1.297 178.012 176.870 -0.259 0.000 1.077 527 L CA 1.785 56.366 54.840 -0.432 0.000 0.747 527 L CB -0.466 41.286 42.059 -0.510 0.000 0.896 527 L HN 0.149 nan 8.230 nan 0.000 0.432 528 N N -0.781 117.803 118.700 -0.193 0.000 2.396 528 N HA -0.112 4.628 4.740 -0.000 0.000 0.180 528 N C 1.982 177.425 175.510 -0.111 0.000 1.028 528 N CA 1.130 54.103 53.050 -0.127 0.000 0.893 528 N CB -0.422 38.009 38.487 -0.092 0.000 0.967 528 N HN 0.566 nan 8.380 nan 0.000 0.440 529 S N 0.527 116.154 115.700 -0.122 0.000 2.399 529 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 529 S C 1.857 176.399 174.600 -0.097 0.000 1.022 529 S CA 0.584 58.726 58.200 -0.097 0.000 0.983 529 S CB -0.649 62.493 63.200 -0.096 0.000 0.803 529 S HN 0.248 nan 8.310 nan 0.000 0.480 530 L N 1.255 122.401 121.223 -0.128 0.000 2.265 530 L HA 0.100 4.440 4.340 -0.000 0.000 0.215 530 L C 1.689 178.501 176.870 -0.096 0.000 1.117 530 L CA 0.439 55.205 54.840 -0.123 0.000 0.782 530 L CB -1.113 40.838 42.059 -0.180 0.000 0.914 530 L HN 0.520 nan 8.230 nan 0.000 0.441 531 A N 0.577 123.343 122.820 -0.090 0.000 2.610 531 A HA -0.201 4.119 4.320 -0.000 0.000 0.299 531 A C 0.374 177.922 177.584 -0.059 0.000 1.487 531 A CA 0.221 52.219 52.037 -0.065 0.000 0.743 531 A CB -2.337 16.635 19.000 -0.047 0.000 1.070 531 A HN 0.320 nan 8.150 nan 0.000 0.439 532 L N 1.036 122.213 121.223 -0.077 0.000 2.490 532 L HA 0.223 4.563 4.340 -0.000 0.000 0.274 532 L C 1.671 178.524 176.870 -0.028 0.000 1.201 532 L CA 0.462 55.265 54.840 -0.062 0.000 0.869 532 L CB 0.328 42.334 42.059 -0.088 0.000 1.123 532 L HN 0.800 nan 8.230 nan 0.000 0.484 533 T N -1.286 113.262 114.554 -0.010 0.000 2.726 533 T HA 0.046 4.396 4.350 -0.000 0.000 0.294 533 T C 1.020 175.732 174.700 0.020 0.000 1.013 533 T CA -0.644 61.461 62.100 0.008 0.000 0.996 533 T CB 1.056 69.933 68.868 0.016 0.000 1.016 533 T HN 0.558 nan 8.240 nan 0.000 0.529 534 E N 0.397 120.623 120.200 0.043 0.000 2.106 534 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 534 E C 2.150 178.786 176.600 0.061 0.000 0.984 534 E CA 1.185 57.632 56.400 0.080 0.000 0.806 534 E CB -0.125 29.647 29.700 0.120 0.000 0.750 534 E HN 0.775 nan 8.360 nan 0.000 0.458 535 E N 0.743 120.978 120.200 0.058 0.000 2.077 535 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 535 E C 2.049 178.674 176.600 0.041 0.000 0.989 535 E CA 1.012 57.446 56.400 0.058 0.000 0.800 535 E CB -0.021 29.714 29.700 0.058 0.000 0.746 535 E HN 0.319 nan 8.360 nan 0.000 0.452 536 E N 0.520 120.741 120.200 0.035 0.000 2.051 536 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 536 E C 2.176 178.805 176.600 0.049 0.000 0.991 536 E CA 0.729 57.157 56.400 0.047 0.000 0.799 536 E CB -0.094 29.619 29.700 0.022 0.000 0.748 536 E HN 0.090 nan 8.360 nan 0.000 0.449 537 L N 0.857 122.074 121.223 -0.011 0.000 2.046 537 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 537 L C 2.216 178.944 176.870 -0.236 0.000 1.077 537 L CA 2.208 57.019 54.840 -0.047 0.000 0.747 537 L CB -0.863 41.154 42.059 -0.070 0.000 0.896 537 L HN 0.116 nan 8.230 nan 0.000 0.432 538 G N -0.565 107.974 108.800 -0.436 0.000 2.440 538 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 538 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 538 G C 1.531 176.426 174.900 -0.008 0.000 1.154 538 G CA 1.020 45.791 45.100 -0.548 0.000 0.767 538 G HN 0.375 nan 8.290 nan 0.000 0.552 539 L N -0.594 120.671 121.223 0.069 0.000 2.131 539 L HA 0.288 4.628 4.340 -0.000 0.000 0.206 539 L C 2.355 179.324 176.870 0.166 0.000 1.087 539 L CA 0.919 55.843 54.840 0.142 0.000 0.767 539 L CB -0.750 41.389 42.059 0.133 0.000 0.917 539 L HN 0.227 nan 8.230 nan 0.000 0.441 540 F N 0.244 120.205 119.950 0.019 0.000 2.102 540 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 540 F C 2.296 178.116 175.800 0.033 0.000 1.105 540 F CA 2.184 60.195 58.000 0.019 0.000 1.239 540 F CB -0.878 38.113 39.000 -0.016 0.000 0.991 540 F HN 0.062 nan 8.300 nan 0.000 0.474 541 T N 0.820 115.296 114.554 -0.130 0.000 2.699 541 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 541 T C 2.211 176.915 174.700 0.007 0.000 1.036 541 T CA 1.664 63.648 62.100 -0.192 0.000 1.147 541 T CB -0.941 67.793 68.868 -0.223 0.000 0.862 541 T HN 0.393 nan 8.240 nan 0.000 0.446 542 A N 0.750 123.697 122.820 0.212 0.000 1.933 542 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 542 A C 2.598 180.199 177.584 0.029 0.000 1.175 542 A CA 1.242 53.384 52.037 0.174 0.000 0.628 542 A CB -0.963 18.097 19.000 0.101 0.000 0.814 542 A HN 0.360 nan 8.150 nan 0.000 0.444 543 V N -0.373 119.530 119.914 -0.019 0.000 2.343 543 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 543 V C 2.594 178.625 176.094 -0.106 0.000 1.051 543 V CA 1.973 64.254 62.300 -0.032 0.000 1.036 543 V CB -0.662 31.172 31.823 0.018 0.000 0.654 543 V HN 0.383 nan 8.190 nan 0.000 0.451 544 V N -0.203 119.547 119.914 -0.274 0.000 2.287 544 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 544 V C 2.411 178.456 176.094 -0.081 0.000 1.053 544 V CA 2.206 64.357 62.300 -0.248 0.000 1.027 544 V CB -0.671 30.907 31.823 -0.409 0.000 0.646 544 V HN 0.535 nan 8.190 nan 0.000 0.447 545 L N 1.197 122.401 121.223 -0.032 0.000 2.042 545 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 545 L C 2.306 179.212 176.870 0.059 0.000 1.076 545 L CA 2.655 57.512 54.840 0.028 0.000 0.749 545 L CB -0.617 41.465 42.059 0.039 0.000 0.893 545 L HN 0.359 nan 8.230 nan 0.000 0.432 546 V N -4.312 115.638 119.914 0.059 0.000 3.649 546 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 546 V C 1.495 177.628 176.094 0.066 0.000 1.281 546 V CA 0.997 63.356 62.300 0.098 0.000 1.143 546 V CB -0.378 31.514 31.823 0.116 0.000 0.892 546 V HN 0.393 nan 8.190 nan 0.000 0.441 547 S N 1.130 116.853 115.700 0.038 0.000 2.572 547 S HA 0.634 5.104 4.470 -0.000 0.000 0.228 547 S C 1.101 175.720 174.600 0.031 0.000 0.963 547 S CA 0.288 58.507 58.200 0.031 0.000 0.939 547 S CB 0.065 63.273 63.200 0.014 0.000 0.804 547 S HN 0.889 nan 8.310 nan 0.000 0.480 548 A N 1.789 124.633 122.820 0.040 0.000 2.406 548 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 548 A C 0.117 177.723 177.584 0.037 0.000 1.082 548 A CA -0.378 51.683 52.037 0.041 0.000 0.786 548 A CB -0.047 18.986 19.000 0.054 0.000 1.029 548 A HN 0.386 nan 8.150 nan 0.000 0.495 549 D N -0.691 119.727 120.400 0.031 0.000 2.493 549 D HA 0.098 4.738 4.640 -0.000 0.000 0.240 549 D C 0.824 177.141 176.300 0.027 0.000 1.142 549 D CA 0.472 54.487 54.000 0.025 0.000 0.872 549 D CB 0.419 41.228 40.800 0.016 0.000 1.173 549 D HN 0.428 nan 8.370 nan 0.000 0.467 550 R N 1.913 122.430 120.500 0.028 0.000 2.426 550 R HA 0.094 4.434 4.340 -0.000 0.000 0.263 550 R C 0.166 176.485 176.300 0.031 0.000 0.961 550 R CA -0.235 55.883 56.100 0.031 0.000 1.086 550 R CB -0.006 30.313 30.300 0.031 0.000 1.186 550 R HN 0.457 nan 8.270 nan 0.000 0.537 551 S N 0.042 115.757 115.700 0.025 0.000 2.546 551 S HA 0.254 4.724 4.470 -0.000 0.000 0.290 551 S C 1.159 175.783 174.600 0.039 0.000 1.262 551 S CA 0.352 58.568 58.200 0.027 0.000 1.083 551 S CB 1.047 64.257 63.200 0.018 0.000 0.859 551 S HN 0.514 nan 8.310 nan 0.000 0.495 552 G N 2.452 111.288 108.800 0.059 0.000 2.168 552 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.197 552 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.197 552 G C 0.004 175.014 174.900 0.183 0.000 0.997 552 G CA -0.291 44.877 45.100 0.113 0.000 0.658 552 G HN 0.605 nan 8.290 nan 0.000 0.513 553 M N 1.092 120.757 119.600 0.108 0.000 2.188 553 M HA 0.308 4.788 4.480 -0.000 0.000 0.354 553 M C 1.447 177.790 176.300 0.071 0.000 1.342 553 M CA 0.018 55.384 55.300 0.109 0.000 1.117 553 M CB 0.637 33.271 32.600 0.057 0.000 1.670 553 M HN 0.337 nan 8.290 nan 0.000 0.466 554 E N 1.979 122.219 120.200 0.068 0.000 2.015 554 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 554 E C 0.325 176.914 176.600 -0.018 0.000 0.991 554 E CA 1.121 57.496 56.400 -0.041 0.000 0.802 554 E CB 0.168 29.807 29.700 -0.102 0.000 0.759 554 E HN 0.482 nan 8.360 nan 0.000 0.447 555 N N -0.111 118.589 118.700 -0.001 0.000 2.851 555 N HA 0.086 4.826 4.740 -0.000 0.000 0.248 555 N C -0.104 175.408 175.510 0.003 0.000 1.221 555 N CA -0.002 53.044 53.050 -0.005 0.000 0.847 555 N CB 0.981 39.459 38.487 -0.015 0.000 1.150 555 N HN -0.150 nan 8.380 nan 0.000 0.507 556 S N 1.612 117.318 115.700 0.010 0.000 2.400 556 S HA -0.115 4.355 4.470 -0.000 0.000 0.232 556 S C 1.777 176.384 174.600 0.012 0.000 1.025 556 S CA 1.574 59.783 58.200 0.015 0.000 0.993 556 S CB 0.026 63.237 63.200 0.018 0.000 0.808 556 S HN 0.655 nan 8.310 nan 0.000 0.478 557 A N 1.064 123.889 122.820 0.008 0.000 1.933 557 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 557 A C 2.354 179.941 177.584 0.006 0.000 1.175 557 A CA 2.057 54.098 52.037 0.008 0.000 0.628 557 A CB -0.993 18.010 19.000 0.005 0.000 0.814 557 A HN 0.737 nan 8.150 nan 0.000 0.444 558 S N -0.430 115.270 115.700 -0.001 0.000 2.383 558 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 558 S C 1.717 176.315 174.600 -0.002 0.000 1.026 558 S CA 1.289 59.485 58.200 -0.007 0.000 0.981 558 S CB -0.860 62.327 63.200 -0.021 0.000 0.818 558 S HN 0.229 nan 8.310 nan 0.000 0.472 559 V N 2.253 122.168 119.914 0.001 0.000 2.407 559 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 559 V C 2.812 178.925 176.094 0.031 0.000 1.055 559 V CA 2.182 64.491 62.300 0.015 0.000 1.049 559 V CB -0.777 31.058 31.823 0.021 0.000 0.662 559 V HN 0.611 nan 8.190 nan 0.000 0.455 560 E N -0.340 119.876 120.200 0.027 0.000 2.107 560 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 560 E C 2.295 178.916 176.600 0.035 0.000 0.982 560 E CA 1.019 57.439 56.400 0.034 0.000 0.809 560 E CB -0.027 29.691 29.700 0.029 0.000 0.756 560 E HN 0.663 nan 8.360 nan 0.000 0.459 561 Q N 0.112 119.928 119.800 0.027 0.000 2.124 561 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 561 Q C 2.269 178.290 176.000 0.034 0.000 0.977 561 Q CA 1.047 56.866 55.803 0.027 0.000 0.850 561 Q CB -0.068 28.680 28.738 0.017 0.000 0.901 561 Q HN 0.256 nan 8.270 nan 0.000 0.429 562 L N 0.799 122.044 121.223 0.037 0.000 2.027 562 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 562 L C 2.380 179.287 176.870 0.061 0.000 1.074 562 L CA 1.835 56.704 54.840 0.049 0.000 0.745 562 L CB -0.611 41.483 42.059 0.058 0.000 0.898 562 L HN 0.195 nan 8.230 nan 0.000 0.433 563 Q N -0.469 119.369 119.800 0.063 0.000 2.077 563 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 563 Q C 2.100 178.147 176.000 0.078 0.000 0.989 563 Q CA 2.749 58.594 55.803 0.071 0.000 0.853 563 Q CB -0.099 28.678 28.738 0.065 0.000 0.907 563 Q HN 0.712 nan 8.270 nan 0.000 0.418 564 E N -0.154 120.086 120.200 0.068 0.000 2.106 564 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 564 E C 1.827 178.465 176.600 0.064 0.000 0.984 564 E CA 1.572 58.014 56.400 0.070 0.000 0.806 564 E CB -1.320 28.412 29.700 0.053 0.000 0.750 564 E HN 0.546 nan 8.360 nan 0.000 0.458 565 T N 0.745 115.331 114.554 0.053 0.000 2.684 565 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 565 T C 2.099 176.834 174.700 0.059 0.000 1.036 565 T CA 1.418 63.546 62.100 0.047 0.000 1.148 565 T CB -0.285 68.607 68.868 0.040 0.000 0.863 565 T HN 0.360 nan 8.240 nan 0.000 0.436 566 L N 0.150 121.417 121.223 0.073 0.000 2.109 566 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 566 L C 2.388 179.335 176.870 0.128 0.000 1.086 566 L CA 0.894 55.787 54.840 0.089 0.000 0.760 566 L CB -0.470 41.640 42.059 0.084 0.000 0.910 566 L HN 0.243 nan 8.230 nan 0.000 0.437 567 L N -0.613 120.702 121.223 0.153 0.000 2.201 567 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 567 L C 2.781 179.740 176.870 0.148 0.000 1.105 567 L CA 0.906 55.897 54.840 0.252 0.000 0.775 567 L CB -0.471 41.758 42.059 0.284 0.000 0.913 567 L HN 0.239 nan 8.230 nan 0.000 0.440 568 R N 0.473 121.013 120.500 0.066 0.000 2.066 568 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 568 R C 2.363 178.649 176.300 -0.023 0.000 1.131 568 R CA 1.447 57.541 56.100 -0.010 0.000 0.955 568 R CB -0.213 30.090 30.300 0.004 0.000 0.851 568 R HN 0.321 nan 8.270 nan 0.000 0.432 569 A N 1.181 124.017 122.820 0.027 0.000 1.877 569 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 569 A C 2.038 179.649 177.584 0.044 0.000 1.186 569 A CA 1.178 53.234 52.037 0.032 0.000 0.620 569 A CB -0.647 18.384 19.000 0.052 0.000 0.822 569 A HN 0.377 nan 8.150 nan 0.000 0.443 570 L N -0.179 121.108 121.223 0.107 0.000 2.079 570 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 570 L C 2.414 179.349 176.870 0.108 0.000 1.081 570 L CA 2.330 57.282 54.840 0.188 0.000 0.752 570 L CB -0.599 41.682 42.059 0.371 0.000 0.896 570 L HN 0.470 nan 8.230 nan 0.000 0.433 571 R N -1.012 119.390 120.500 -0.162 0.000 2.062 571 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 571 R C 2.221 178.382 176.300 -0.231 0.000 1.128 571 R CA 1.175 56.944 56.100 -0.551 0.000 0.960 571 R CB -0.349 29.388 30.300 -0.939 0.000 0.855 571 R HN 0.477 nan 8.270 nan 0.000 0.432 572 A N 1.425 124.161 122.820 -0.140 0.000 1.859 572 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 572 A C 2.025 179.589 177.584 -0.033 0.000 1.198 572 A CA 1.575 53.568 52.037 -0.072 0.000 0.629 572 A CB -0.926 18.049 19.000 -0.041 0.000 0.830 572 A HN 0.370 nan 8.150 nan 0.000 0.446 573 L N -0.067 121.156 121.223 -0.002 0.000 1.990 573 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 573 L C 2.441 179.327 176.870 0.026 0.000 1.072 573 L CA 2.168 57.022 54.840 0.024 0.000 0.755 573 L CB -0.739 41.350 42.059 0.051 0.000 0.889 573 L HN 0.166 nan 8.230 nan 0.000 0.432 574 V N -0.728 119.212 119.914 0.042 0.000 2.490 574 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 574 V C 2.478 178.586 176.094 0.024 0.000 1.061 574 V CA 1.781 64.114 62.300 0.055 0.000 1.064 574 V CB -0.349 31.553 31.823 0.131 0.000 0.670 574 V HN 0.433 nan 8.190 nan 0.000 0.461 575 L N -0.532 120.688 121.223 -0.005 0.000 2.307 575 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 575 L C 2.549 179.414 176.870 -0.008 0.000 1.099 575 L CA 0.822 55.654 54.840 -0.013 0.000 0.816 575 L CB -0.419 41.615 42.059 -0.041 0.000 0.952 575 L HN 0.223 nan 8.230 nan 0.000 0.455 576 K N 0.538 120.934 120.400 -0.007 0.000 2.097 576 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 576 K C 1.572 178.174 176.600 0.003 0.000 1.049 576 K CA 1.434 57.720 56.287 -0.001 0.000 0.933 576 K CB 0.024 32.525 32.500 0.001 0.000 0.717 576 K HN 0.280 nan 8.250 nan 0.000 0.442 577 N N 0.709 119.414 118.700 0.008 0.000 2.109 577 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 577 N C 0.191 175.705 175.510 0.006 0.000 1.034 577 N CA 1.020 54.075 53.050 0.009 0.000 0.846 577 N CB 0.138 38.633 38.487 0.013 0.000 1.010 577 N HN 0.163 nan 8.380 nan 0.000 0.425 578 R N 0.124 120.628 120.500 0.007 0.000 2.585 578 R HA 0.264 4.604 4.340 -0.000 0.000 0.278 578 R C -2.104 174.199 176.300 0.006 0.000 1.663 578 R CA -1.200 54.904 56.100 0.005 0.000 1.592 578 R CB 1.651 31.953 30.300 0.004 0.000 1.200 578 R HN 0.068 nan 8.270 nan 0.000 0.611 579 P HA -0.141 nan 4.420 nan 0.000 0.219 579 P C 1.058 178.360 177.300 0.003 0.000 1.146 579 P CA 1.116 64.216 63.100 0.001 0.000 0.808 579 P CB 0.332 32.031 31.700 -0.001 0.000 0.779 580 L N -1.224 120.000 121.223 0.003 0.000 2.375 580 L HA 0.053 4.393 4.340 -0.000 0.000 0.215 580 L C 1.405 178.279 176.870 0.005 0.000 1.108 580 L CA 0.504 55.346 54.840 0.003 0.000 0.830 580 L CB -0.514 41.545 42.059 0.001 0.000 0.959 580 L HN 0.012 nan 8.230 nan 0.000 0.457 581 E N 1.428 121.632 120.200 0.007 0.000 1.893 581 E HA 0.027 4.377 4.350 -0.000 0.000 0.269 581 E C 0.752 177.365 176.600 0.021 0.000 1.129 581 E CA -0.172 56.234 56.400 0.009 0.000 0.904 581 E CB 0.558 30.260 29.700 0.004 0.000 1.077 581 E HN 0.225 nan 8.360 nan 0.000 0.407 582 T N -0.899 113.668 114.554 0.023 0.000 3.088 582 T HA -0.092 4.258 4.350 -0.000 0.000 0.259 582 T C 1.570 176.305 174.700 0.057 0.000 1.122 582 T CA 0.611 62.732 62.100 0.035 0.000 1.095 582 T CB 0.074 68.957 68.868 0.025 0.000 0.930 582 T HN 0.264 nan 8.240 nan 0.000 0.508 583 S N 0.535 116.262 115.700 0.045 0.000 2.605 583 S HA 0.225 4.694 4.470 -0.000 0.000 0.217 583 S C 1.779 176.405 174.600 0.043 0.000 0.958 583 S CA -0.526 57.702 58.200 0.048 0.000 0.919 583 S CB -0.235 62.978 63.200 0.022 0.000 0.780 583 S HN 0.473 nan 8.310 nan 0.000 0.507 584 R N 0.547 121.080 120.500 0.055 0.000 2.073 584 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 584 R C 1.934 178.271 176.300 0.062 0.000 1.134 584 R CA 1.741 57.863 56.100 0.037 0.000 0.952 584 R CB -0.530 29.796 30.300 0.043 0.000 0.850 584 R HN 0.486 nan 8.270 nan 0.000 0.433 585 F N 1.318 121.255 119.950 -0.023 0.000 2.234 585 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 585 F C 1.965 177.765 175.800 -0.001 0.000 1.087 585 F CA 1.861 59.856 58.000 -0.008 0.000 1.340 585 F CB -0.359 38.647 39.000 0.010 0.000 1.031 585 F HN -0.002 nan 8.300 nan 0.000 0.500 586 T N 0.487 115.059 114.554 0.031 0.000 2.708 586 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 586 T C 1.934 176.569 174.700 -0.109 0.000 1.037 586 T CA 1.831 63.904 62.100 -0.045 0.000 1.146 586 T CB -0.244 68.642 68.868 0.031 0.000 0.865 586 T HN 0.235 nan 8.240 nan 0.000 0.435 587 K N 0.693 121.039 120.400 -0.091 0.000 2.063 587 K HA 0.015 4.335 4.320 -0.000 0.000 0.208 587 K C 2.283 178.778 176.600 -0.175 0.000 1.048 587 K CA 1.000 57.221 56.287 -0.111 0.000 0.928 587 K CB -0.393 32.044 32.500 -0.103 0.000 0.713 587 K HN 0.255 nan 8.250 nan 0.000 0.442 588 L N 0.885 121.957 121.223 -0.253 0.000 2.017 588 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 588 L C 2.289 179.036 176.870 -0.205 0.000 1.073 588 L CA 1.184 55.805 54.840 -0.365 0.000 0.745 588 L CB -0.370 41.445 42.059 -0.405 0.000 0.894 588 L HN 0.200 nan 8.230 nan 0.000 0.432 589 L N -0.586 120.466 121.223 -0.285 0.000 2.187 589 L HA -0.239 4.100 4.340 -0.000 0.000 0.213 589 L C 2.284 179.132 176.870 -0.036 0.000 1.100 589 L CA 0.934 55.670 54.840 -0.173 0.000 0.765 589 L CB -0.329 41.554 42.059 -0.292 0.000 0.904 589 L HN 0.333 nan 8.230 nan 0.000 0.437 590 L N -0.638 120.558 121.223 -0.044 0.000 2.478 590 L HA -0.093 4.247 4.340 -0.000 0.000 0.223 590 L C 2.218 179.131 176.870 0.072 0.000 1.140 590 L CA 0.349 55.194 54.840 0.008 0.000 0.842 590 L CB -0.320 41.732 42.059 -0.012 0.000 0.953 590 L HN 0.182 nan 8.230 nan 0.000 0.452 591 K N 0.285 120.751 120.400 0.111 0.000 2.365 591 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 591 K C 1.940 178.726 176.600 0.311 0.000 1.045 591 K CA 0.770 57.225 56.287 0.281 0.000 0.962 591 K CB -0.017 32.693 32.500 0.349 0.000 0.759 591 K HN 0.372 nan 8.250 nan 0.000 0.469 592 L N 0.833 122.181 121.223 0.208 0.000 2.044 592 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 592 L C -0.626 176.301 176.870 0.095 0.000 1.075 592 L CA 1.192 56.117 54.840 0.141 0.000 0.747 592 L CB -1.616 40.501 42.059 0.096 0.000 0.903 592 L HN 0.044 nan 8.230 nan 0.000 0.435 593 P HA -0.135 nan 4.420 nan 0.000 0.215 593 P C 0.850 178.191 177.300 0.068 0.000 1.153 593 P CA 1.269 64.406 63.100 0.062 0.000 0.853 593 P CB -0.039 31.694 31.700 0.054 0.000 0.788 594 D N -0.450 120.016 120.400 0.109 0.000 2.104 594 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 594 D C 2.073 178.391 176.300 0.031 0.000 0.994 594 D CA 1.089 55.164 54.000 0.124 0.000 0.830 594 D CB -0.866 40.102 40.800 0.280 0.000 0.959 594 D HN 0.184 nan 8.370 nan 0.000 0.452 595 L N 0.022 121.245 121.223 -0.000 0.000 2.093 595 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 595 L C 2.552 179.419 176.870 -0.004 0.000 1.085 595 L CA 0.733 55.511 54.840 -0.104 0.000 0.755 595 L CB -0.129 41.882 42.059 -0.080 0.000 0.904 595 L HN -0.086 nan 8.230 nan 0.000 0.435 596 R N -0.458 120.055 120.500 0.020 0.000 2.096 596 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 596 R C 2.272 178.576 176.300 0.007 0.000 1.127 596 R CA 1.869 57.981 56.100 0.020 0.000 0.968 596 R CB -0.624 29.688 30.300 0.019 0.000 0.861 596 R HN 0.216 nan 8.270 nan 0.000 0.440 597 T N 0.638 115.197 114.554 0.009 0.000 2.701 597 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 597 T C 1.714 176.405 174.700 -0.014 0.000 1.040 597 T CA 1.310 63.406 62.100 -0.007 0.000 1.147 597 T CB -0.179 68.695 68.868 0.010 0.000 0.865 597 T HN 0.111 nan 8.240 nan 0.000 0.426 598 L N 1.488 122.736 121.223 0.041 0.000 2.043 598 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 598 L C 2.664 179.648 176.870 0.190 0.000 1.075 598 L CA 1.301 56.238 54.840 0.162 0.000 0.752 598 L CB -0.682 41.472 42.059 0.159 0.000 0.891 598 L HN 0.263 nan 8.230 nan 0.000 0.432 599 N N 0.557 119.349 118.700 0.154 0.000 2.043 599 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 599 N C 1.565 176.937 175.510 -0.229 0.000 1.037 599 N CA 1.787 54.817 53.050 -0.032 0.000 0.851 599 N CB -0.258 38.267 38.487 0.064 0.000 1.027 599 N HN 0.209 nan 8.380 nan 0.000 0.422 600 N N -0.115 118.505 118.700 -0.134 0.000 2.289 600 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 600 N C 1.531 176.924 175.510 -0.194 0.000 1.016 600 N CA 0.871 53.834 53.050 -0.145 0.000 0.872 600 N CB -0.143 38.290 38.487 -0.089 0.000 0.973 600 N HN 0.500 nan 8.380 nan 0.000 0.433 601 M N -1.031 118.409 119.600 -0.267 0.000 2.466 601 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 601 M C 0.807 176.834 176.300 -0.454 0.000 1.122 601 M CA 0.910 55.960 55.300 -0.416 0.000 1.157 601 M CB 0.139 32.347 32.600 -0.653 0.000 1.352 601 M HN 0.137 nan 8.290 nan 0.000 0.464 602 H N -1.211 117.793 119.070 -0.110 0.000 3.046 602 H HA 0.255 4.811 4.556 -0.000 0.000 0.262 602 H C 2.083 177.244 175.328 -0.279 0.000 1.044 602 H CA 0.812 56.822 56.048 -0.063 0.000 1.209 602 H CB 0.087 29.964 29.762 0.192 0.000 1.507 602 H HN 0.315 nan 8.280 nan 0.000 0.507 603 S N 0.601 115.934 115.700 -0.612 0.000 2.469 603 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 603 S C 1.646 176.082 174.600 -0.273 0.000 0.998 603 S CA 1.012 58.756 58.200 -0.760 0.000 0.957 603 S CB 0.112 62.816 63.200 -0.827 0.000 0.764 603 S HN 0.137 nan 8.310 nan 0.000 0.514 604 E N 0.956 121.060 120.200 -0.159 0.000 2.479 604 E HA 0.207 4.557 4.350 -0.000 0.000 0.193 604 E C -0.093 176.512 176.600 0.009 0.000 1.049 604 E CA 0.002 56.362 56.400 -0.066 0.000 0.870 604 E CB 0.106 29.770 29.700 -0.061 0.000 0.944 604 E HN 0.207 nan 8.360 nan 0.000 0.492 605 K N 0.550 120.982 120.400 0.053 0.000 2.527 605 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 605 K C 0.080 176.768 176.600 0.147 0.000 0.981 605 K CA 0.176 56.538 56.287 0.124 0.000 1.009 605 K CB 0.173 32.792 32.500 0.200 0.000 0.895 605 K HN 0.180 nan 8.250 nan 0.000 0.493 606 L N 4.376 125.725 121.223 0.210 0.000 2.331 606 L HA 0.209 4.549 4.340 -0.000 0.000 0.278 606 L C 0.593 177.746 176.870 0.473 0.000 1.106 606 L CA -0.313 54.710 54.840 0.305 0.000 0.824 606 L CB 0.281 42.575 42.059 0.392 0.000 1.142 606 L HN 0.282 nan 8.230 nan 0.000 0.443 607 L N 1.947 123.305 121.223 0.225 0.000 2.400 607 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 607 L C 0.135 176.714 176.870 -0.485 0.000 1.061 607 L CA -0.386 54.433 54.840 -0.035 0.000 0.799 607 L CB 1.790 43.774 42.059 -0.124 0.000 1.240 607 L HN 0.521 nan 8.230 nan 0.000 0.461 608 S N 0.230 115.215 115.700 -1.192 0.000 2.619 608 S HA 0.697 5.167 4.470 -0.000 0.000 0.280 608 S C -1.403 172.508 174.600 -1.149 0.000 1.150 608 S CA -0.424 57.044 58.200 -1.219 0.000 0.978 608 S CB 0.664 62.643 63.200 -2.036 0.000 1.041 608 S HN 0.316 nan 8.310 nan 0.000 0.485 609 F N 2.783 122.560 119.950 -0.288 0.000 2.539 609 F HA 0.510 5.037 4.527 -0.000 0.000 0.318 609 F C 0.401 176.123 175.800 -0.129 0.000 1.135 609 F CA -0.831 57.065 58.000 -0.172 0.000 0.915 609 F CB 1.488 40.419 39.000 -0.115 0.000 1.176 609 F HN 0.475 nan 8.300 nan 0.000 0.440 610 R N 2.929 123.456 120.500 0.046 0.000 2.446 610 R HA 0.341 4.681 4.340 -0.000 0.000 0.314 610 R C -0.390 175.938 176.300 0.046 0.000 1.003 610 R CA -0.066 56.047 56.100 0.022 0.000 1.018 610 R CB 0.285 30.592 30.300 0.012 0.000 0.945 610 R HN 0.582 nan 8.270 nan 0.000 0.419 611 V N 0.000 119.932 119.914 0.031 0.000 2.409 611 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 611 V CA 0.000 62.314 62.300 0.023 0.000 1.235 611 V CB 0.000 31.833 31.823 0.017 0.000 1.184 611 V HN 0.000 nan 8.190 nan 0.000 0.556