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 3ii7_1_A DATA FIRST_RESID 290 DATA SEQUENCE KHDYRIALFG GSQPQSCRYF NPKDYSWTDI RCPFEKRRDA ACVFWDNVVY DATA SEQUENCE ILGGSQLFPI KRMDCYNVVK DSWYSKLGPP TPRDSLAACA AEGKIYTSGG DATA SEQUENCE SEVGNSALYL FECYDTRTES WHTKPSMLTQ RCSHGMVEAN GLIYVCGGSL DATA SEQUENCE GNNVSGRVLN SCEVYDPATE TWTELCPMIE ARKNHGLVFV KDKIFAVGGQ DATA SEQUENCE NGLGGLDNVE YYDIKLNEWK MVSPMPWKGV TVKCAAVGSI VYVLAGFQGV DATA SEQUENCE GRLGHILEYN TETDKWVANS KVRAFPVTSC LICVVDTC 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 290 K HA 0.000 nan 4.320 nan 0.000 0.191 290 K C 0.000 176.449 176.600 -0.252 0.000 0.988 290 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 290 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 291 H N 1.100 120.040 119.070 -0.216 0.000 2.690 291 H HA 0.501 5.051 4.556 -0.010 0.000 0.365 291 H C -1.147 173.901 175.328 -0.467 0.000 1.142 291 H CA 0.868 56.668 56.048 -0.413 0.000 1.417 291 H CB 1.571 31.000 29.762 -0.556 0.000 1.446 291 H HN 0.611 nan 8.280 nan 0.000 0.599 292 D N 2.413 122.520 120.400 -0.489 0.000 2.411 292 D HA 0.121 4.755 4.640 -0.010 0.000 0.239 292 D C -1.161 174.908 176.300 -0.385 0.000 1.307 292 D CA -0.360 53.420 54.000 -0.368 0.000 0.930 292 D CB -0.228 40.417 40.800 -0.259 0.000 1.395 292 D HN 0.334 nan 8.370 nan 0.000 0.536 293 Y N 1.595 121.815 120.300 -0.134 0.000 2.301 293 Y HA 0.550 5.095 4.550 -0.009 0.000 0.325 293 Y C 1.270 177.020 175.900 -0.249 0.000 1.203 293 Y CA -0.409 57.589 58.100 -0.170 0.000 1.255 293 Y CB 1.055 39.439 38.460 -0.126 0.000 1.232 293 Y HN -0.037 nan 8.280 nan 0.000 0.501 294 R N 2.351 122.804 120.500 -0.078 0.000 2.808 294 R HA 0.534 4.868 4.340 -0.010 0.000 0.272 294 R C -1.506 174.772 176.300 -0.036 0.000 0.995 294 R CA -1.093 54.912 56.100 -0.159 0.000 0.917 294 R CB 2.142 32.246 30.300 -0.327 0.000 1.217 294 R HN 0.702 nan 8.270 nan 0.000 0.471 295 I N 1.497 122.069 120.570 0.003 0.000 2.330 295 I HA 0.390 4.554 4.170 -0.010 0.000 0.289 295 I C 0.181 176.362 176.117 0.106 0.000 1.001 295 I CA -0.694 60.642 61.300 0.060 0.000 1.193 295 I CB 1.758 39.788 38.000 0.050 0.000 1.345 295 I HN 0.489 nan 8.210 nan 0.000 0.461 296 A N 7.656 130.532 122.820 0.095 0.000 2.292 296 A HA 0.816 5.130 4.320 -0.010 0.000 0.319 296 A C -0.888 176.547 177.584 -0.249 0.000 1.206 296 A CA -0.392 51.581 52.037 -0.107 0.000 0.835 296 A CB 0.637 19.622 19.000 -0.026 0.000 1.164 296 A HN 0.576 nan 8.150 nan 0.000 0.505 297 L N 2.333 123.226 121.223 -0.550 0.000 2.341 297 L HA 0.618 4.952 4.340 -0.010 0.000 0.278 297 L C -1.074 175.383 176.870 -0.688 0.000 1.005 297 L CA 0.185 54.707 54.840 -0.529 0.000 0.818 297 L CB 1.301 42.856 42.059 -0.841 0.000 1.259 297 L HN 0.607 nan 8.230 nan 0.000 0.418 298 F N 1.071 120.990 119.950 -0.052 0.000 2.477 298 F HA 0.646 5.167 4.527 -0.010 0.000 0.335 298 F C 0.895 176.759 175.800 0.107 0.000 1.130 298 F CA -0.542 57.486 58.000 0.047 0.000 0.948 298 F CB 2.214 41.274 39.000 0.099 0.000 1.154 298 F HN 0.499 nan 8.300 nan 0.000 0.439 299 G N 1.328 110.302 108.800 0.290 0.000 4.658 299 G HA2 0.506 4.460 3.960 -0.010 0.000 0.279 299 G HA3 0.506 4.460 3.960 -0.010 0.000 0.279 299 G C 0.236 175.221 174.900 0.141 0.000 0.997 299 G CA 0.082 45.322 45.100 0.234 0.000 0.765 299 G HN 1.201 nan 8.290 nan 0.000 0.442 300 G N 0.112 108.992 108.800 0.135 0.000 2.416 300 G HA2 0.181 4.135 3.960 -0.010 0.000 0.203 300 G HA3 0.181 4.135 3.960 -0.010 0.000 0.203 300 G C 0.845 175.760 174.900 0.024 0.000 1.227 300 G CA 0.398 45.535 45.100 0.061 0.000 1.041 300 G HN 1.335 nan 8.290 nan 0.000 0.546 301 S N -0.621 115.069 115.700 -0.017 0.000 2.559 301 S HA 0.348 4.812 4.470 -0.010 0.000 0.226 301 S C 0.660 175.234 174.600 -0.044 0.000 1.000 301 S CA 0.417 58.584 58.200 -0.055 0.000 0.948 301 S CB 0.435 63.580 63.200 -0.093 0.000 0.870 301 S HN 0.709 nan 8.310 nan 0.000 0.497 302 Q N 2.433 122.214 119.800 -0.031 0.000 2.394 302 Q HA 0.369 4.703 4.340 -0.010 0.000 0.248 302 Q C -2.641 173.340 176.000 -0.032 0.000 0.992 302 Q CA -1.847 53.934 55.803 -0.037 0.000 0.888 302 Q CB -0.075 28.635 28.738 -0.046 0.000 1.257 302 Q HN 0.181 nan 8.270 nan 0.000 0.462 303 P HA -0.049 nan 4.420 nan 0.000 0.265 303 P C -0.532 176.745 177.300 -0.037 0.000 1.193 303 P CA 0.570 63.653 63.100 -0.027 0.000 0.765 303 P CB 0.431 32.114 31.700 -0.028 0.000 0.823 304 Q N 0.295 120.087 119.800 -0.014 0.000 2.452 304 Q HA -0.194 4.140 4.340 -0.010 0.000 0.248 304 Q C 0.858 176.861 176.000 0.005 0.000 0.874 304 Q CA 1.614 57.410 55.803 -0.011 0.000 1.208 304 Q CB -2.839 25.862 28.738 -0.063 0.000 1.569 304 Q HN 0.379 nan 8.270 nan 0.000 0.579 305 S N -1.711 114.007 115.700 0.029 0.000 2.528 305 S HA 0.177 4.641 4.470 -0.010 0.000 0.219 305 S C 0.371 175.128 174.600 0.262 0.000 0.985 305 S CA 0.370 58.625 58.200 0.093 0.000 0.914 305 S CB 0.535 63.753 63.200 0.029 0.000 0.776 305 S HN 0.506 nan 8.310 nan 0.000 0.526 306 C N 2.316 121.697 119.300 0.134 0.000 2.396 306 C HA 0.718 5.172 4.460 -0.010 0.000 0.321 306 C C 0.075 174.984 174.990 -0.134 0.000 1.233 306 C CA -1.136 57.850 59.018 -0.052 0.000 1.440 306 C CB 0.883 28.582 27.740 -0.068 0.000 2.110 306 C HN 0.402 nan 8.230 nan 0.000 0.473 307 R N 1.384 121.711 120.500 -0.288 0.000 2.680 307 R HA 0.450 4.784 4.340 -0.010 0.000 0.269 307 R C -1.946 174.243 176.300 -0.185 0.000 1.026 307 R CA -0.755 55.283 56.100 -0.105 0.000 0.889 307 R CB 1.644 32.097 30.300 0.254 0.000 1.241 307 R HN 0.580 nan 8.270 nan 0.000 0.463 308 Y N 1.002 121.324 120.300 0.037 0.000 2.308 308 Y HA 0.310 4.854 4.550 -0.010 0.000 0.329 308 Y C -0.046 175.864 175.900 0.016 0.000 1.111 308 Y CA -0.547 57.543 58.100 -0.016 0.000 1.179 308 Y CB 0.735 39.163 38.460 -0.053 0.000 1.201 308 Y HN 0.413 nan 8.280 nan 0.000 0.483 309 F N 4.594 124.436 119.950 -0.181 0.000 2.408 309 F HA 0.392 4.913 4.527 -0.009 0.000 0.344 309 F C -0.344 175.187 175.800 -0.448 0.000 1.112 309 F CA -0.864 56.748 58.000 -0.648 0.000 1.096 309 F CB 0.637 39.030 39.000 -1.011 0.000 1.129 309 F HN 0.431 nan 8.300 nan 0.000 0.486 310 N N 8.134 126.123 118.700 -1.186 0.000 2.501 310 N HA 0.365 5.099 4.740 -0.010 0.000 0.245 310 N C -2.246 172.421 175.510 -1.406 0.000 0.974 310 N CA -2.631 49.838 53.050 -0.967 0.000 0.941 310 N CB 1.660 39.797 38.487 -0.584 0.000 1.122 310 N HN 0.261 nan 8.380 nan 0.000 0.507 311 P HA -0.079 nan 4.420 nan 0.000 0.222 311 P C 0.791 177.597 177.300 -0.823 0.000 1.147 311 P CA 1.184 63.627 63.100 -1.094 0.000 0.790 311 P CB 0.509 31.793 31.700 -0.694 0.000 0.780 312 K N -0.286 119.776 120.400 -0.563 0.000 2.097 312 K HA -0.118 4.196 4.320 -0.010 0.000 0.205 312 K C 1.017 177.420 176.600 -0.330 0.000 1.050 312 K CA 1.691 57.764 56.287 -0.356 0.000 0.938 312 K CB -0.216 32.143 32.500 -0.236 0.000 0.718 312 K HN 0.293 nan 8.250 nan 0.000 0.442 313 D N -2.436 117.730 120.400 -0.390 0.000 2.500 313 D HA -0.047 4.587 4.640 -0.010 0.000 0.217 313 D C -0.394 175.860 176.300 -0.076 0.000 1.159 313 D CA -0.436 53.459 54.000 -0.174 0.000 0.828 313 D CB -0.188 40.536 40.800 -0.127 0.000 1.039 313 D HN 0.134 nan 8.370 nan 0.000 0.512 314 Y N 0.534 120.621 120.300 -0.356 0.000 4.409 314 Y HA -0.285 4.258 4.550 -0.010 0.000 0.228 314 Y C 0.520 176.240 175.900 -0.301 0.000 1.108 314 Y CA 0.636 58.539 58.100 -0.328 0.000 1.955 314 Y CB -2.568 35.893 38.460 0.001 0.000 1.615 314 Y HN 0.249 nan 8.280 nan 0.000 0.665 315 S N -1.542 113.975 115.700 -0.304 0.000 2.610 315 S HA 0.607 5.071 4.470 -0.010 0.000 0.273 315 S C -0.470 174.007 174.600 -0.205 0.000 1.274 315 S CA -0.684 57.439 58.200 -0.128 0.000 1.023 315 S CB 1.076 64.230 63.200 -0.077 0.000 0.962 315 S HN 0.287 nan 8.310 nan 0.000 0.523 316 W N 0.618 121.984 121.300 0.110 0.000 2.529 316 W HA 0.524 5.178 4.660 -0.011 0.000 0.321 316 W C -0.386 176.194 176.519 0.101 0.000 1.047 316 W CA -0.482 56.950 57.345 0.145 0.000 1.216 316 W CB 2.216 31.789 29.460 0.187 0.000 1.357 316 W HN 0.606 nan 8.180 nan 0.000 0.489 317 T N 2.719 117.484 114.554 0.351 0.000 2.848 317 T HA 0.163 4.507 4.350 -0.010 0.000 0.285 317 T C -0.787 174.040 174.700 0.213 0.000 0.995 317 T CA -0.876 61.373 62.100 0.248 0.000 0.970 317 T CB 1.253 70.251 68.868 0.215 0.000 0.976 317 T HN 0.118 nan 8.240 nan 0.000 0.441 318 D N 2.207 122.698 120.400 0.151 0.000 2.455 318 D HA 0.207 4.841 4.640 -0.010 0.000 0.241 318 D C -0.021 176.307 176.300 0.045 0.000 1.138 318 D CA 0.295 54.347 54.000 0.086 0.000 0.877 318 D CB 0.636 41.482 40.800 0.076 0.000 1.187 318 D HN 0.395 nan 8.370 nan 0.000 0.451 319 I N 2.441 122.979 120.570 -0.055 0.000 2.362 319 I HA 0.225 4.389 4.170 -0.010 0.000 0.289 319 I C 0.651 176.777 176.117 0.016 0.000 0.994 319 I CA -0.770 60.476 61.300 -0.090 0.000 1.158 319 I CB 1.259 39.026 38.000 -0.388 0.000 1.315 319 I HN -0.037 nan 8.210 nan 0.000 0.451 320 R N 4.279 124.844 120.500 0.108 0.000 2.401 320 R HA 0.319 4.653 4.340 -0.010 0.000 0.299 320 R C -0.730 175.703 176.300 0.221 0.000 1.064 320 R CA -0.071 56.107 56.100 0.130 0.000 1.000 320 R CB 0.917 31.302 30.300 0.143 0.000 0.973 320 R HN 0.588 nan 8.270 nan 0.000 0.438 321 C N 5.928 125.252 119.300 0.039 0.000 2.446 321 C HA 0.469 4.923 4.460 -0.010 0.000 0.329 321 C C -1.845 172.888 174.990 -0.428 0.000 1.166 321 C CA -1.751 57.134 59.018 -0.222 0.000 1.341 321 C CB 1.612 29.308 27.740 -0.073 0.000 1.970 321 C HN 0.736 nan 8.230 nan 0.000 0.452 322 P HA 0.233 nan 4.420 nan 0.000 0.261 322 P C -0.448 176.351 177.300 -0.836 0.000 1.352 322 P CA 0.139 62.807 63.100 -0.720 0.000 0.891 322 P CB -0.095 31.137 31.700 -0.780 0.000 1.383 323 F N 0.411 120.109 119.950 -0.420 0.000 2.469 323 F HA 0.363 4.884 4.527 -0.010 0.000 0.332 323 F C 1.129 176.808 175.800 -0.202 0.000 1.103 323 F CA -1.255 56.561 58.000 -0.306 0.000 0.979 323 F CB 1.162 39.927 39.000 -0.391 0.000 1.137 323 F HN -0.277 nan 8.300 nan 0.000 0.463 324 E N 1.695 121.932 120.200 0.062 0.000 2.392 324 E HA 0.117 4.461 4.350 -0.010 0.000 0.259 324 E C -0.426 176.190 176.600 0.026 0.000 1.108 324 E CA -0.571 55.839 56.400 0.018 0.000 0.916 324 E CB 0.671 30.376 29.700 0.008 0.000 0.989 324 E HN 0.451 nan 8.360 nan 0.000 0.432 325 K N 1.909 122.319 120.400 0.017 0.000 2.485 325 K HA 0.002 4.316 4.320 -0.010 0.000 0.277 325 K C 0.065 176.672 176.600 0.011 0.000 0.990 325 K CA 0.619 56.921 56.287 0.025 0.000 0.994 325 K CB 0.398 32.907 32.500 0.016 0.000 0.906 325 K HN 0.235 nan 8.250 nan 0.000 0.488 326 R N 2.014 122.524 120.500 0.016 0.000 2.540 326 R HA 0.231 4.565 4.340 -0.010 0.000 0.287 326 R C -0.049 176.256 176.300 0.008 0.000 0.980 326 R CA -0.872 55.230 56.100 0.003 0.000 0.966 326 R CB 1.391 31.691 30.300 -0.000 0.000 1.106 326 R HN 0.490 nan 8.270 nan 0.000 0.480 327 R N 2.203 122.701 120.500 -0.004 0.000 2.265 327 R HA -0.010 4.324 4.340 -0.010 0.000 0.314 327 R C -0.786 175.518 176.300 0.006 0.000 1.053 327 R CA 0.009 56.107 56.100 -0.004 0.000 0.931 327 R CB 0.444 30.733 30.300 -0.018 0.000 1.024 327 R HN 0.634 nan 8.270 nan 0.000 0.457 328 D N 1.503 121.912 120.400 0.016 0.000 2.699 328 D HA -0.206 4.428 4.640 -0.010 0.000 0.239 328 D C -0.509 175.808 176.300 0.028 0.000 1.136 328 D CA 1.347 55.362 54.000 0.025 0.000 0.668 328 D CB -1.010 39.802 40.800 0.020 0.000 1.060 328 D HN 0.678 nan 8.370 nan 0.000 0.429 329 A N -0.480 122.360 122.820 0.033 0.000 2.336 329 A HA 0.893 5.207 4.320 -0.010 0.000 0.291 329 A C 0.303 177.918 177.584 0.052 0.000 1.266 329 A CA 0.347 52.405 52.037 0.035 0.000 0.891 329 A CB 1.188 20.204 19.000 0.027 0.000 1.366 329 A HN 0.621 nan 8.150 nan 0.000 0.507 330 A N -2.029 120.828 122.820 0.062 0.000 2.515 330 A HA 0.679 4.993 4.320 -0.010 0.000 0.296 330 A C -0.389 177.257 177.584 0.103 0.000 1.094 330 A CA 0.079 52.167 52.037 0.084 0.000 0.718 330 A CB 0.712 19.763 19.000 0.085 0.000 1.307 330 A HN 2.374 nan 8.150 nan 0.000 0.408 331 C N -0.310 119.071 119.300 0.135 0.000 2.994 331 C HA 0.973 5.427 4.460 -0.010 0.000 0.304 331 C C -0.965 174.159 174.990 0.223 0.000 1.273 331 C CA -0.678 58.435 59.018 0.159 0.000 1.537 331 C CB 0.748 28.570 27.740 0.137 0.000 2.001 331 C HN 1.078 nan 8.230 nan 0.000 0.471 332 V N 1.134 121.219 119.914 0.284 0.000 3.077 332 V HA 0.528 4.642 4.120 -0.010 0.000 0.299 332 V C -1.231 175.154 176.094 0.485 0.000 1.276 332 V CA -0.201 62.312 62.300 0.356 0.000 0.993 332 V CB 1.901 33.902 31.823 0.296 0.000 1.076 332 V HN 0.949 nan 8.190 nan 0.000 0.434 333 F N 4.098 124.260 119.950 0.353 0.000 2.436 333 F HA 0.792 5.313 4.527 -0.011 0.000 0.340 333 F C -0.949 175.148 175.800 0.496 0.000 1.113 333 F CA -0.465 57.758 58.000 0.370 0.000 1.022 333 F CB 1.461 40.636 39.000 0.291 0.000 1.128 333 F HN 0.647 nan 8.300 nan 0.000 0.466 334 W N 8.153 129.140 121.300 -0.523 0.000 3.405 334 W HA 0.237 4.891 4.660 -0.010 0.000 0.329 334 W C -0.952 175.229 176.519 -0.564 0.000 1.142 334 W CA -0.877 56.226 57.345 -0.402 0.000 1.235 334 W CB 1.336 30.773 29.460 -0.038 0.000 1.341 334 W HN 0.655 nan 8.180 nan 0.000 0.481 335 D N 5.054 124.656 120.400 -1.331 0.000 2.802 335 D HA -0.296 4.338 4.640 -0.010 0.000 0.229 335 D C 0.553 176.573 176.300 -0.467 0.000 1.203 335 D CA 2.160 55.654 54.000 -0.844 0.000 0.712 335 D CB -0.855 39.504 40.800 -0.734 0.000 0.973 335 D HN 0.576 nan 8.370 nan 0.000 0.407 336 N N -1.529 116.894 118.700 -0.463 0.000 2.909 336 N HA -0.186 4.548 4.740 -0.010 0.000 0.242 336 N C -0.615 174.843 175.510 -0.085 0.000 0.975 336 N CA 1.200 54.201 53.050 -0.081 0.000 0.921 336 N CB -0.997 37.453 38.487 -0.061 0.000 1.112 336 N HN 0.320 nan 8.380 nan 0.000 0.581 337 V N 0.903 120.623 119.914 -0.324 0.000 2.588 337 V HA 0.472 4.586 4.120 -0.010 0.000 0.304 337 V C 0.369 176.351 176.094 -0.185 0.000 1.042 337 V CA -0.866 61.267 62.300 -0.278 0.000 0.877 337 V CB 2.503 34.084 31.823 -0.403 0.000 0.996 337 V HN -0.087 nan 8.190 nan 0.000 0.425 338 V N 5.294 125.182 119.914 -0.044 0.000 2.406 338 V HA 0.368 4.482 4.120 -0.010 0.000 0.272 338 V C -0.759 175.180 176.094 -0.258 0.000 1.043 338 V CA -0.461 61.879 62.300 0.066 0.000 0.915 338 V CB 0.676 32.571 31.823 0.119 0.000 0.988 338 V HN 0.724 nan 8.190 nan 0.000 0.466 339 Y N 4.985 125.291 120.300 0.009 0.000 2.328 339 Y HA 0.589 5.134 4.550 -0.010 0.000 0.337 339 Y C 0.290 176.167 175.900 -0.037 0.000 1.008 339 Y CA -0.536 57.540 58.100 -0.041 0.000 1.129 339 Y CB 1.312 39.765 38.460 -0.011 0.000 1.185 339 Y HN 0.445 nan 8.280 nan 0.000 0.476 340 I N 6.227 126.828 120.570 0.051 0.000 2.362 340 I HA 0.397 4.561 4.170 -0.010 0.000 0.289 340 I C -1.113 175.018 176.117 0.023 0.000 0.994 340 I CA -0.855 60.452 61.300 0.011 0.000 1.158 340 I CB 1.003 38.972 38.000 -0.051 0.000 1.315 340 I HN 0.447 nan 8.210 nan 0.000 0.451 341 L N 4.476 125.726 121.223 0.045 0.000 2.415 341 L HA 1.077 5.411 4.340 -0.010 0.000 0.256 341 L C 0.077 176.956 176.870 0.016 0.000 1.010 341 L CA -0.397 54.463 54.840 0.034 0.000 0.826 341 L CB 1.264 43.380 42.059 0.095 0.000 1.405 341 L HN 0.740 nan 8.230 nan 0.000 0.410 342 G N -0.378 108.410 108.800 -0.019 0.000 2.698 342 G HA2 0.419 4.373 3.960 -0.010 0.000 0.233 342 G HA3 0.419 4.373 3.960 -0.010 0.000 0.233 342 G C 0.392 175.284 174.900 -0.014 0.000 1.352 342 G CA 0.087 45.174 45.100 -0.021 0.000 0.879 342 G HN 2.973 nan 8.290 nan 0.000 0.567 343 G N -2.330 106.467 108.800 -0.005 0.000 2.782 343 G HA2 0.440 4.394 3.960 -0.010 0.000 0.228 343 G HA3 0.440 4.394 3.960 -0.010 0.000 0.228 343 G C -0.040 174.856 174.900 -0.006 0.000 1.372 343 G CA 0.605 45.705 45.100 -0.001 0.000 0.862 343 G HN 2.357 nan 8.290 nan 0.000 0.547 344 S N -0.763 114.933 115.700 -0.007 0.000 2.607 344 S HA 0.744 5.208 4.470 -0.010 0.000 0.273 344 S C 0.297 174.883 174.600 -0.023 0.000 1.148 344 S CA -0.145 58.051 58.200 -0.007 0.000 0.833 344 S CB 2.383 65.579 63.200 -0.008 0.000 1.130 344 S HN 0.874 nan 8.310 nan 0.000 0.470 345 Q N 0.020 119.800 119.800 -0.034 0.000 2.898 345 Q HA 0.435 4.769 4.340 -0.010 0.000 0.212 345 Q C 1.029 176.946 176.000 -0.138 0.000 1.077 345 Q CA -0.592 55.172 55.803 -0.064 0.000 0.387 345 Q CB -0.141 28.572 28.738 -0.043 0.000 4.985 345 Q HN 0.362 nan 8.270 nan 0.000 0.324 346 L N -0.010 121.074 121.223 -0.231 0.000 2.141 346 L HA 0.122 4.456 4.340 -0.010 0.000 0.209 346 L C 0.189 176.620 176.870 -0.733 0.000 1.094 346 L CA 1.599 56.119 54.840 -0.533 0.000 0.763 346 L CB -0.263 41.367 42.059 -0.715 0.000 0.908 346 L HN 0.217 nan 8.230 nan 0.000 0.437 347 F N -1.699 118.238 119.950 -0.021 0.000 2.640 347 F HA 0.474 4.994 4.527 -0.010 0.000 0.324 347 F C -2.112 173.670 175.800 -0.030 0.000 1.077 347 F CA -2.999 54.986 58.000 -0.025 0.000 0.965 347 F CB -0.013 38.972 39.000 -0.025 0.000 1.351 347 F HN -0.313 nan 8.300 nan 0.000 0.487 348 P HA 0.177 nan 4.420 nan 0.000 0.268 348 P C -0.568 176.760 177.300 0.046 0.000 1.204 348 P CA 0.306 63.446 63.100 0.066 0.000 0.768 348 P CB 0.333 32.053 31.700 0.035 0.000 0.842 349 I N 3.718 124.293 120.570 0.008 0.000 2.395 349 I HA 0.139 4.303 4.170 -0.010 0.000 0.289 349 I C 1.416 177.504 176.117 -0.048 0.000 1.023 349 I CA 0.017 61.309 61.300 -0.015 0.000 1.350 349 I CB 0.890 38.871 38.000 -0.032 0.000 1.409 349 I HN 0.293 nan 8.210 nan 0.000 0.507 350 K N 4.782 125.150 120.400 -0.053 0.000 2.353 350 K HA 0.187 4.501 4.320 -0.010 0.000 0.195 350 K C 0.666 177.217 176.600 -0.082 0.000 1.031 350 K CA -0.142 56.096 56.287 -0.081 0.000 1.079 350 K CB 0.523 32.981 32.500 -0.070 0.000 0.857 350 K HN 0.466 nan 8.250 nan 0.000 0.535 351 R N 1.507 121.964 120.500 -0.072 0.000 2.486 351 R HA 0.341 4.675 4.340 -0.010 0.000 0.286 351 R C -0.898 175.349 176.300 -0.087 0.000 0.999 351 R CA -0.352 55.705 56.100 -0.071 0.000 0.993 351 R CB 0.955 31.201 30.300 -0.090 0.000 1.084 351 R HN -0.052 nan 8.270 nan 0.000 0.487 352 M N 3.765 123.331 119.600 -0.057 0.000 2.149 352 M HA 0.269 4.743 4.480 -0.010 0.000 0.342 352 M C -1.429 174.809 176.300 -0.103 0.000 1.068 352 M CA -0.454 54.819 55.300 -0.044 0.000 0.991 352 M CB 1.305 33.922 32.600 0.029 0.000 1.596 352 M HN 0.496 nan 8.290 nan 0.000 0.439 353 D N 4.586 124.890 120.400 -0.160 0.000 2.177 353 D HA 0.394 5.028 4.640 -0.010 0.000 0.247 353 D C -1.172 175.090 176.300 -0.063 0.000 1.063 353 D CA -0.090 53.797 54.000 -0.189 0.000 0.867 353 D CB 1.452 41.954 40.800 -0.496 0.000 1.168 353 D HN 0.632 nan 8.370 nan 0.000 0.445 354 C N 2.514 121.707 119.300 -0.178 0.000 2.441 354 C HA 0.365 4.819 4.460 -0.010 0.000 0.318 354 C C -0.591 174.045 174.990 -0.590 0.000 1.222 354 C CA -0.970 57.669 59.018 -0.631 0.000 1.474 354 C CB 0.080 27.019 27.740 -1.336 0.000 2.125 354 C HN 0.561 nan 8.230 nan 0.000 0.479 355 Y N 3.753 123.533 120.300 -0.866 0.000 2.345 355 Y HA 0.396 4.940 4.550 -0.010 0.000 0.331 355 Y C 0.063 175.676 175.900 -0.479 0.000 0.959 355 Y CA -0.492 56.981 58.100 -1.044 0.000 1.204 355 Y CB 0.498 38.039 38.460 -1.532 0.000 1.135 355 Y HN 0.758 nan 8.280 nan 0.000 0.477 356 N N 5.551 123.848 118.700 -0.670 0.000 2.401 356 N HA 0.034 4.768 4.740 -0.010 0.000 0.255 356 N C 1.082 176.126 175.510 -0.777 0.000 1.110 356 N CA 0.339 53.114 53.050 -0.458 0.000 0.949 356 N CB 1.375 39.769 38.487 -0.156 0.000 1.110 356 N HN 0.744 nan 8.380 nan 0.000 0.490 357 V N 2.707 122.339 119.914 -0.471 0.000 2.626 357 V HA -0.098 4.016 4.120 -0.010 0.000 0.252 357 V C 1.759 177.763 176.094 -0.149 0.000 1.067 357 V CA 1.094 63.221 62.300 -0.289 0.000 1.081 357 V CB -0.439 31.465 31.823 0.135 0.000 0.686 357 V HN 0.376 nan 8.190 nan 0.000 0.468 358 V N 0.456 120.293 119.914 -0.129 0.000 2.446 358 V HA -0.053 4.061 4.120 -0.010 0.000 0.244 358 V C 2.617 178.662 176.094 -0.082 0.000 1.039 358 V CA 2.167 64.418 62.300 -0.082 0.000 1.045 358 V CB -0.593 31.189 31.823 -0.069 0.000 0.681 358 V HN 0.519 nan 8.190 nan 0.000 0.459 359 K N -0.280 120.051 120.400 -0.116 0.000 2.418 359 K HA 0.011 4.325 4.320 -0.010 0.000 0.195 359 K C 0.600 177.161 176.600 -0.065 0.000 1.035 359 K CA 0.636 56.877 56.287 -0.077 0.000 1.003 359 K CB -0.023 32.438 32.500 -0.066 0.000 0.793 359 K HN 0.409 nan 8.250 nan 0.000 0.494 360 D N 1.443 121.750 120.400 -0.156 0.000 2.697 360 D HA -0.143 4.491 4.640 -0.010 0.000 0.238 360 D C -1.187 175.165 176.300 0.087 0.000 1.152 360 D CA 0.874 54.859 54.000 -0.025 0.000 0.666 360 D CB -1.027 39.864 40.800 0.151 0.000 1.037 360 D HN 0.309 nan 8.370 nan 0.000 0.423 361 S N -1.142 114.503 115.700 -0.092 0.000 2.564 361 S HA 0.790 5.254 4.470 -0.010 0.000 0.274 361 S C -0.721 173.942 174.600 0.105 0.000 1.124 361 S CA -1.131 57.147 58.200 0.129 0.000 0.869 361 S CB 1.153 64.425 63.200 0.119 0.000 1.105 361 S HN 0.230 nan 8.310 nan 0.000 0.472 362 W N 1.323 122.809 121.300 0.309 0.000 2.627 362 W HA 0.736 5.390 4.660 -0.011 0.000 0.339 362 W C -0.611 176.132 176.519 0.372 0.000 1.058 362 W CA -0.395 57.152 57.345 0.337 0.000 1.223 362 W CB 1.410 31.089 29.460 0.365 0.000 1.389 362 W HN 0.871 nan 8.180 nan 0.000 0.541 363 Y N -0.915 119.642 120.300 0.428 0.000 2.655 363 Y HA 0.857 5.401 4.550 -0.010 0.000 0.336 363 Y C -0.778 175.274 175.900 0.255 0.000 1.154 363 Y CA -1.700 56.576 58.100 0.294 0.000 1.055 363 Y CB 1.327 39.884 38.460 0.162 0.000 1.295 363 Y HN 0.155 nan 8.280 nan 0.000 0.465 364 S N 1.634 117.521 115.700 0.312 0.000 2.536 364 S HA 0.629 5.093 4.470 -0.010 0.000 0.287 364 S C -1.180 173.530 174.600 0.183 0.000 1.101 364 S CA -1.075 57.204 58.200 0.131 0.000 0.950 364 S CB 1.710 64.958 63.200 0.080 0.000 1.056 364 S HN 0.474 nan 8.310 nan 0.000 0.481 365 K N 1.112 121.582 120.400 0.117 0.000 2.349 365 K HA 0.566 4.880 4.320 -0.010 0.000 0.243 365 K C -0.766 175.892 176.600 0.097 0.000 1.058 365 K CA -0.850 55.524 56.287 0.145 0.000 0.871 365 K CB 1.153 33.748 32.500 0.159 0.000 1.337 365 K HN 0.487 nan 8.250 nan 0.000 0.469 366 L N 1.137 122.444 121.223 0.139 0.000 2.349 366 L HA 0.289 4.623 4.340 -0.010 0.000 0.275 366 L C 1.166 178.123 176.870 0.145 0.000 1.115 366 L CA -0.203 54.698 54.840 0.102 0.000 0.820 366 L CB 1.039 43.155 42.059 0.094 0.000 1.135 366 L HN 0.744 nan 8.230 nan 0.000 0.445 367 G N 2.806 111.584 108.800 -0.037 0.000 2.531 367 G HA2 0.396 4.350 3.960 -0.010 0.000 0.253 367 G HA3 0.396 4.350 3.960 -0.010 0.000 0.253 367 G C -2.563 171.912 174.900 -0.708 0.000 1.439 367 G CA -0.854 44.170 45.100 -0.127 0.000 1.056 367 G HN 0.413 nan 8.290 nan 0.000 0.555 368 P HA 0.164 nan 4.420 nan 0.000 0.268 368 P C -2.156 174.617 177.300 -0.879 0.000 1.205 368 P CA -1.019 61.227 63.100 -1.423 0.000 0.771 368 P CB 1.154 32.412 31.700 -0.736 0.000 0.858 369 P HA -0.106 nan 4.420 nan 0.000 0.217 369 P C 0.253 177.387 177.300 -0.276 0.000 1.148 369 P CA 1.782 64.626 63.100 -0.427 0.000 0.828 369 P CB -0.140 31.385 31.700 -0.292 0.000 0.783 370 T N 1.193 115.590 114.554 -0.262 0.000 2.874 370 T HA 0.352 4.696 4.350 -0.010 0.000 0.321 370 T C -2.628 171.977 174.700 -0.159 0.000 1.075 370 T CA -1.651 60.350 62.100 -0.164 0.000 0.966 370 T CB 0.913 69.712 68.868 -0.114 0.000 1.001 370 T HN -0.124 nan 8.240 nan 0.000 0.476 371 P HA 0.280 nan 4.420 nan 0.000 0.268 371 P C -0.227 177.033 177.300 -0.066 0.000 1.204 371 P CA -0.310 62.727 63.100 -0.105 0.000 0.768 371 P CB 0.552 32.203 31.700 -0.081 0.000 0.842 372 R N 0.316 120.788 120.500 -0.048 0.000 2.690 372 R HA 0.556 4.890 4.340 -0.010 0.000 0.269 372 R C -1.731 174.568 176.300 -0.002 0.000 1.037 372 R CA -0.901 55.186 56.100 -0.022 0.000 0.877 372 R CB 0.787 31.076 30.300 -0.019 0.000 1.255 372 R HN 0.133 nan 8.270 nan 0.000 0.467 373 D N 0.231 120.637 120.400 0.009 0.000 2.268 373 D HA 0.360 4.994 4.640 -0.010 0.000 0.249 373 D C -0.094 176.231 176.300 0.040 0.000 1.008 373 D CA -0.177 53.834 54.000 0.020 0.000 0.939 373 D CB 1.586 42.395 40.800 0.014 0.000 1.170 373 D HN 0.643 nan 8.370 nan 0.000 0.468 374 S N -1.122 114.605 115.700 0.045 0.000 3.561 374 S HA -0.183 4.281 4.470 -0.010 0.000 0.318 374 S C 0.533 175.188 174.600 0.092 0.000 1.181 374 S CA 0.402 58.639 58.200 0.061 0.000 0.916 374 S CB -2.054 61.188 63.200 0.070 0.000 0.966 374 S HN 0.521 nan 8.310 nan 0.000 0.550 375 L N -1.238 120.037 121.223 0.086 0.000 2.466 375 L HA 0.824 5.158 4.340 -0.010 0.000 0.257 375 L C 0.232 177.106 176.870 0.005 0.000 1.189 375 L CA -0.530 54.387 54.840 0.128 0.000 0.813 375 L CB 0.716 42.846 42.059 0.118 0.000 1.118 375 L HN 0.194 nan 8.230 nan 0.000 0.471 376 A N 1.062 123.863 122.820 -0.032 0.000 2.354 376 A HA 0.948 5.262 4.320 -0.010 0.000 0.321 376 A C -0.570 177.091 177.584 0.128 0.000 1.125 376 A CA -0.157 51.825 52.037 -0.092 0.000 0.799 376 A CB 1.551 20.308 19.000 -0.405 0.000 1.293 376 A HN 1.267 nan 8.150 nan 0.000 0.452 377 A N -0.480 122.429 122.820 0.148 0.000 2.572 377 A HA 0.808 5.122 4.320 -0.010 0.000 0.295 377 A C -0.395 177.330 177.584 0.234 0.000 1.072 377 A CA 0.028 52.195 52.037 0.217 0.000 0.691 377 A CB 0.732 19.848 19.000 0.192 0.000 1.291 377 A HN 2.618 nan 8.150 nan 0.000 0.404 378 C N -0.651 118.813 119.300 0.274 0.000 3.320 378 C HA 0.994 5.448 4.460 -0.010 0.000 0.335 378 C C -0.274 174.883 174.990 0.278 0.000 1.430 378 C CA -0.074 59.109 59.018 0.276 0.000 1.271 378 C CB 0.997 28.896 27.740 0.266 0.000 1.609 378 C HN 2.334 nan 8.230 nan 0.000 0.457 379 A N 0.493 123.472 122.820 0.264 0.000 2.386 379 A HA 1.007 5.321 4.320 -0.010 0.000 0.311 379 A C -0.427 177.224 177.584 0.112 0.000 1.068 379 A CA 0.180 52.309 52.037 0.153 0.000 0.743 379 A CB 1.312 20.425 19.000 0.188 0.000 1.258 379 A HN 2.668 nan 8.150 nan 0.000 0.429 380 A N 1.811 124.617 122.820 -0.022 0.000 2.429 380 A HA 0.675 4.989 4.320 -0.010 0.000 0.289 380 A C -0.175 177.238 177.584 -0.285 0.000 1.043 380 A CA -0.307 51.698 52.037 -0.053 0.000 0.722 380 A CB 0.153 19.197 19.000 0.073 0.000 1.243 380 A HN 1.170 nan 8.150 nan 0.000 0.415 381 E N 1.385 121.354 120.200 -0.384 0.000 2.269 381 E HA -0.268 4.076 4.350 -0.010 0.000 0.223 381 E C 1.052 177.362 176.600 -0.483 0.000 1.244 381 E CA 1.283 57.519 56.400 -0.273 0.000 0.713 381 E CB -1.562 28.099 29.700 -0.064 0.000 1.178 381 E HN 2.365 nan 8.360 nan 0.000 0.370 382 G N -0.364 107.722 108.800 -1.190 0.000 2.176 382 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.253 382 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.253 382 G C 0.115 174.554 174.900 -0.767 0.000 0.979 382 G CA 0.776 45.324 45.100 -0.920 0.000 0.641 382 G HN 0.231 nan 8.290 nan 0.000 0.530 383 K N 0.262 120.232 120.400 -0.716 0.000 2.207 383 K HA 0.705 5.019 4.320 -0.010 0.000 0.255 383 K C 0.107 176.332 176.600 -0.625 0.000 0.941 383 K CA -0.800 55.087 56.287 -0.667 0.000 0.825 383 K CB 1.514 33.583 32.500 -0.717 0.000 1.119 383 K HN 0.059 nan 8.250 nan 0.000 0.430 384 I N 4.069 124.283 120.570 -0.594 0.000 2.312 384 I HA 0.213 4.377 4.170 -0.010 0.000 0.290 384 I C -0.540 175.354 176.117 -0.373 0.000 1.008 384 I CA -0.685 60.389 61.300 -0.375 0.000 1.226 384 I CB 0.021 37.781 38.000 -0.400 0.000 1.371 384 I HN 0.507 nan 8.210 nan 0.000 0.468 385 Y N 3.985 124.240 120.300 -0.074 0.000 2.334 385 Y HA 0.487 5.031 4.550 -0.009 0.000 0.328 385 Y C 0.996 176.963 175.900 0.112 0.000 1.130 385 Y CA -0.558 57.505 58.100 -0.061 0.000 1.163 385 Y CB 1.691 40.133 38.460 -0.031 0.000 1.207 385 Y HN 0.560 nan 8.280 nan 0.000 0.471 386 T N -0.714 114.005 114.554 0.276 0.000 2.848 386 T HA 0.734 5.078 4.350 -0.010 0.000 0.285 386 T C -0.645 174.311 174.700 0.426 0.000 0.995 386 T CA -0.930 61.359 62.100 0.315 0.000 0.970 386 T CB 1.301 70.314 68.868 0.242 0.000 0.976 386 T HN 0.629 nan 8.240 nan 0.000 0.441 387 S N 1.765 117.741 115.700 0.460 0.000 2.541 387 S HA 0.885 5.349 4.470 -0.010 0.000 0.280 387 S C 0.710 175.547 174.600 0.395 0.000 1.112 387 S CA -0.140 58.360 58.200 0.500 0.000 0.925 387 S CB 1.159 64.686 63.200 0.545 0.000 1.067 387 S HN 2.311 nan 8.310 nan 0.000 0.479 388 G N 1.530 110.448 108.800 0.196 0.000 2.575 388 G HA2 0.313 4.267 3.960 -0.010 0.000 0.267 388 G HA3 0.313 4.267 3.960 -0.010 0.000 0.267 388 G C 0.748 175.733 174.900 0.142 0.000 1.264 388 G CA 0.373 45.519 45.100 0.078 0.000 0.935 388 G HN 2.833 nan 8.290 nan 0.000 0.568 389 G N -2.643 106.248 108.800 0.153 0.000 2.631 389 G HA2 0.482 4.436 3.960 -0.010 0.000 0.504 389 G HA3 0.482 4.436 3.960 -0.010 0.000 0.504 389 G C -0.004 174.913 174.900 0.028 0.000 1.306 389 G CA 0.803 45.966 45.100 0.104 0.000 0.897 389 G HN 2.883 nan 8.290 nan 0.000 0.520 390 S N -0.846 114.864 115.700 0.017 0.000 2.548 390 S HA 0.829 5.293 4.470 -0.010 0.000 0.286 390 S C -0.479 174.113 174.600 -0.014 0.000 1.098 390 S CA -0.384 57.812 58.200 -0.008 0.000 0.930 390 S CB 2.835 66.036 63.200 0.001 0.000 1.070 390 S HN 0.907 nan 8.310 nan 0.000 0.480 391 E N 0.458 120.642 120.200 -0.027 0.000 2.405 391 E HA 0.545 4.889 4.350 -0.010 0.000 0.249 391 E C -0.272 176.319 176.600 -0.016 0.000 1.028 391 E CA -1.346 55.039 56.400 -0.024 0.000 0.897 391 E CB 1.181 30.859 29.700 -0.037 0.000 1.262 391 E HN 0.687 nan 8.360 nan 0.000 0.442 392 V N -0.770 119.139 119.914 -0.008 0.000 2.585 392 V HA 0.403 4.517 4.120 -0.010 0.000 0.296 392 V C 0.912 176.997 176.094 -0.014 0.000 1.035 392 V CA 0.470 62.768 62.300 -0.004 0.000 1.084 392 V CB -0.098 31.730 31.823 0.009 0.000 0.953 392 V HN 0.929 nan 8.190 nan 0.000 0.483 393 G N 2.469 111.260 108.800 -0.014 0.000 2.143 393 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.249 393 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.249 393 G C -0.011 174.872 174.900 -0.028 0.000 0.981 393 G CA 0.297 45.386 45.100 -0.019 0.000 0.665 393 G HN 1.208 nan 8.290 nan 0.000 0.528 394 N N -0.662 118.019 118.700 -0.032 0.000 2.578 394 N HA 0.401 5.135 4.740 -0.010 0.000 0.282 394 N C 1.145 176.633 175.510 -0.037 0.000 1.119 394 N CA 0.380 53.404 53.050 -0.044 0.000 0.948 394 N CB 1.473 39.919 38.487 -0.069 0.000 1.546 394 N HN 0.298 nan 8.380 nan 0.000 0.525 395 S N 1.687 117.368 115.700 -0.032 0.000 2.382 395 S HA 0.179 4.643 4.470 -0.010 0.000 0.228 395 S C 0.648 175.233 174.600 -0.025 0.000 1.027 395 S CA 0.937 59.125 58.200 -0.021 0.000 0.991 395 S CB 0.178 63.367 63.200 -0.017 0.000 0.823 395 S HN 0.728 nan 8.310 nan 0.000 0.469 396 A N 0.027 122.819 122.820 -0.048 0.000 2.566 396 A HA 0.694 5.008 4.320 -0.010 0.000 0.297 396 A C -1.121 176.393 177.584 -0.115 0.000 1.059 396 A CA -0.899 51.102 52.037 -0.060 0.000 0.691 396 A CB 0.907 19.877 19.000 -0.049 0.000 1.282 396 A HN 0.343 nan 8.150 nan 0.000 0.401 397 L N 1.395 122.538 121.223 -0.133 0.000 2.330 397 L HA 0.470 4.804 4.340 -0.010 0.000 0.271 397 L C 0.416 177.170 176.870 -0.194 0.000 1.013 397 L CA -0.751 53.947 54.840 -0.238 0.000 0.816 397 L CB 1.628 43.578 42.059 -0.183 0.000 1.287 397 L HN 0.990 nan 8.230 nan 0.000 0.435 398 Y N -0.264 119.980 120.300 -0.092 0.000 2.468 398 Y HA 0.349 4.892 4.550 -0.012 0.000 0.268 398 Y C 0.349 176.199 175.900 -0.083 0.000 1.177 398 Y CA -0.979 57.029 58.100 -0.152 0.000 1.265 398 Y CB 0.015 38.370 38.460 -0.175 0.000 1.103 398 Y HN 0.300 nan 8.280 nan 0.000 0.522 399 L N 1.957 123.231 121.223 0.085 0.000 2.525 399 L HA 0.129 4.463 4.340 -0.010 0.000 0.278 399 L C -1.060 175.991 176.870 0.302 0.000 1.218 399 L CA 0.193 55.136 54.840 0.171 0.000 0.878 399 L CB 0.199 42.289 42.059 0.053 0.000 1.127 399 L HN 0.309 nan 8.230 nan 0.000 0.492 400 F N 4.668 124.706 119.950 0.146 0.000 2.612 400 F HA 0.502 5.025 4.527 -0.007 0.000 0.332 400 F C -0.722 175.193 175.800 0.192 0.000 1.167 400 F CA -0.639 57.477 58.000 0.194 0.000 0.970 400 F CB 1.246 40.402 39.000 0.260 0.000 1.234 400 F HN 0.623 nan 8.300 nan 0.000 0.453 401 E N 5.062 125.269 120.200 0.012 0.000 2.272 401 E HA 0.586 4.930 4.350 -0.010 0.000 0.269 401 E C -1.371 175.254 176.600 0.041 0.000 0.877 401 E CA -0.932 55.500 56.400 0.054 0.000 0.755 401 E CB 2.315 32.079 29.700 0.106 0.000 1.192 401 E HN 0.652 nan 8.360 nan 0.000 0.422 402 C N 1.347 120.648 119.300 0.000 0.000 2.707 402 C HA 0.653 5.107 4.460 -0.010 0.000 0.313 402 C C -1.134 173.679 174.990 -0.295 0.000 1.209 402 C CA -0.816 58.034 59.018 -0.280 0.000 1.635 402 C CB 0.280 27.481 27.740 -0.897 0.000 2.206 402 C HN 0.879 nan 8.230 nan 0.000 0.485 403 Y N 2.383 122.123 120.300 -0.933 0.000 2.328 403 Y HA 0.456 5.000 4.550 -0.010 0.000 0.337 403 Y C 0.016 175.454 175.900 -0.769 0.000 0.966 403 Y CA -0.144 57.185 58.100 -1.286 0.000 1.136 403 Y CB 0.763 38.040 38.460 -1.971 0.000 1.170 403 Y HN 0.888 nan 8.280 nan 0.000 0.470 404 D N 4.294 124.154 120.400 -0.900 0.000 2.339 404 D HA 0.026 4.660 4.640 -0.010 0.000 0.241 404 D C 1.046 176.822 176.300 -0.873 0.000 1.183 404 D CA 0.284 53.873 54.000 -0.685 0.000 0.859 404 D CB 1.363 41.925 40.800 -0.396 0.000 1.067 404 D HN 0.839 nan 8.370 nan 0.000 0.484 405 T N 1.637 115.821 114.554 -0.617 0.000 3.007 405 T HA -0.132 4.212 4.350 -0.010 0.000 0.270 405 T C 1.737 176.317 174.700 -0.199 0.000 1.107 405 T CA 0.644 62.526 62.100 -0.364 0.000 1.118 405 T CB 0.205 69.052 68.868 -0.035 0.000 0.889 405 T HN 0.370 nan 8.240 nan 0.000 0.506 406 R N 1.374 121.753 120.500 -0.203 0.000 2.055 406 R HA -0.037 4.297 4.340 -0.010 0.000 0.226 406 R C 2.553 178.775 176.300 -0.131 0.000 1.135 406 R CA 1.778 57.811 56.100 -0.112 0.000 0.959 406 R CB -0.513 29.735 30.300 -0.088 0.000 0.854 406 R HN 0.572 nan 8.270 nan 0.000 0.431 407 T N -1.857 112.585 114.554 -0.187 0.000 3.081 407 T HA 0.109 4.453 4.350 -0.010 0.000 0.255 407 T C 0.056 174.642 174.700 -0.190 0.000 1.113 407 T CA 0.314 62.326 62.100 -0.146 0.000 1.082 407 T CB -0.017 68.788 68.868 -0.105 0.000 0.939 407 T HN 0.426 nan 8.240 nan 0.000 0.506 408 E N 1.270 121.246 120.200 -0.374 0.000 2.320 408 E HA -0.160 4.184 4.350 -0.010 0.000 0.234 408 E C -0.481 175.939 176.600 -0.300 0.000 1.183 408 E CA 0.457 56.609 56.400 -0.413 0.000 0.713 408 E CB -2.065 27.626 29.700 -0.015 0.000 1.226 408 E HN 0.849 nan 8.360 nan 0.000 0.382 409 S N -1.258 114.146 115.700 -0.494 0.000 2.570 409 S HA 0.679 5.143 4.470 -0.010 0.000 0.286 409 S C -0.602 173.744 174.600 -0.424 0.000 1.099 409 S CA -1.041 56.994 58.200 -0.276 0.000 0.913 409 S CB 1.317 64.414 63.200 -0.172 0.000 1.085 409 S HN 0.292 nan 8.310 nan 0.000 0.480 410 W N 1.267 122.405 121.300 -0.271 0.000 2.512 410 W HA 0.576 5.230 4.660 -0.011 0.000 0.335 410 W C 0.316 176.476 176.519 -0.598 0.000 1.088 410 W CA -0.173 57.029 57.345 -0.237 0.000 1.236 410 W CB 1.064 30.482 29.460 -0.070 0.000 1.307 410 W HN 0.616 nan 8.180 nan 0.000 0.567 411 H N 1.106 120.300 119.070 0.206 0.000 2.856 411 H HA 0.241 4.791 4.556 -0.010 0.000 0.355 411 H C -0.734 174.644 175.328 0.084 0.000 1.079 411 H CA -0.782 55.317 56.048 0.085 0.000 1.240 411 H CB 1.683 31.435 29.762 -0.017 0.000 1.701 411 H HN 0.129 nan 8.280 nan 0.000 0.527 412 T N 4.436 119.094 114.554 0.174 0.000 2.832 412 T HA 0.218 4.562 4.350 -0.010 0.000 0.296 412 T C 0.562 175.355 174.700 0.156 0.000 0.968 412 T CA -0.614 61.571 62.100 0.143 0.000 1.107 412 T CB 0.649 69.591 68.868 0.123 0.000 0.916 412 T HN 0.234 nan 8.240 nan 0.000 0.517 413 K N 2.674 123.171 120.400 0.162 0.000 2.306 413 K HA 0.538 4.852 4.320 -0.010 0.000 0.236 413 K C -2.746 174.084 176.600 0.382 0.000 1.013 413 K CA -2.841 53.587 56.287 0.235 0.000 0.857 413 K CB 0.239 32.817 32.500 0.130 0.000 1.214 413 K HN 0.198 nan 8.250 nan 0.000 0.449 414 P HA 0.054 nan 4.420 nan 0.000 0.264 414 P C -0.503 177.139 177.300 0.571 0.000 1.183 414 P CA 0.449 63.821 63.100 0.452 0.000 0.763 414 P CB 0.415 32.400 31.700 0.476 0.000 0.807 415 S N 2.869 118.760 115.700 0.318 0.000 2.585 415 S HA 0.209 4.673 4.470 -0.010 0.000 0.273 415 S C 0.679 175.109 174.600 -0.284 0.000 1.339 415 S CA -0.420 57.869 58.200 0.148 0.000 1.028 415 S CB 0.039 63.274 63.200 0.058 0.000 0.906 415 S HN 0.358 nan 8.310 nan 0.000 0.528 416 M N 2.279 121.457 119.600 -0.702 0.000 2.245 416 M HA 0.047 4.521 4.480 -0.010 0.000 0.312 416 M C 1.177 177.063 176.300 -0.691 0.000 1.070 416 M CA 0.169 54.674 55.300 -1.325 0.000 1.162 416 M CB 0.023 31.958 32.600 -1.109 0.000 1.448 416 M HN 0.609 nan 8.290 nan 0.000 0.446 417 L N 0.271 121.138 121.223 -0.593 0.000 2.141 417 L HA -0.041 4.293 4.340 -0.010 0.000 0.209 417 L C 0.642 177.365 176.870 -0.245 0.000 1.094 417 L CA 0.917 55.572 54.840 -0.307 0.000 0.763 417 L CB -0.406 41.550 42.059 -0.173 0.000 0.908 417 L HN 0.696 nan 8.230 nan 0.000 0.437 418 T N 0.323 114.725 114.554 -0.254 0.000 2.841 418 T HA 0.236 4.580 4.350 -0.010 0.000 0.285 418 T C -0.546 174.064 174.700 -0.150 0.000 0.991 418 T CA -0.703 61.305 62.100 -0.153 0.000 0.966 418 T CB 1.749 70.537 68.868 -0.133 0.000 0.962 418 T HN 0.130 nan 8.240 nan 0.000 0.438 419 Q N 3.601 123.379 119.800 -0.037 0.000 2.395 419 Q HA 0.430 4.764 4.340 -0.010 0.000 0.271 419 Q C -0.382 175.538 176.000 -0.135 0.000 1.026 419 Q CA -0.379 55.393 55.803 -0.052 0.000 0.900 419 Q CB 0.841 29.574 28.738 -0.009 0.000 1.266 419 Q HN 0.767 nan 8.270 nan 0.000 0.430 420 R N 0.220 120.599 120.500 -0.202 0.000 2.634 420 R HA 0.651 4.985 4.340 -0.010 0.000 0.263 420 R C -1.322 174.891 176.300 -0.145 0.000 1.060 420 R CA -0.783 55.187 56.100 -0.217 0.000 0.898 420 R CB 0.633 30.724 30.300 -0.349 0.000 1.253 420 R HN 0.961 nan 8.270 nan 0.000 0.461 421 C N -0.644 118.689 119.300 0.055 0.000 2.889 421 C HA 0.805 5.259 4.460 -0.010 0.000 0.307 421 C C 0.629 175.799 174.990 0.299 0.000 1.251 421 C CA -0.121 59.040 59.018 0.237 0.000 1.593 421 C CB 1.266 29.079 27.740 0.122 0.000 2.104 421 C HN 1.091 nan 8.230 nan 0.000 0.476 422 S N 0.758 116.619 115.700 0.268 0.000 3.476 422 S HA -0.159 4.305 4.470 -0.010 0.000 0.309 422 S C 0.158 174.868 174.600 0.184 0.000 1.222 422 S CA 1.366 59.657 58.200 0.153 0.000 0.922 422 S CB -2.360 60.920 63.200 0.132 0.000 1.023 422 S HN 1.269 nan 8.310 nan 0.000 0.591 423 H N 0.231 119.357 119.070 0.093 0.000 2.508 423 H HA 0.692 5.243 4.556 -0.009 0.000 0.358 423 H C 0.678 176.022 175.328 0.028 0.000 1.212 423 H CA -0.125 56.000 56.048 0.128 0.000 1.356 423 H CB 0.205 30.036 29.762 0.116 0.000 1.525 423 H HN 0.269 nan 8.280 nan 0.000 0.578 424 G N 0.047 108.837 108.800 -0.017 0.000 2.400 424 G HA2 0.471 4.425 3.960 -0.010 0.000 0.301 424 G HA3 0.471 4.425 3.960 -0.010 0.000 0.301 424 G C -0.789 174.191 174.900 0.133 0.000 1.154 424 G CA -0.872 44.180 45.100 -0.079 0.000 0.852 424 G HN 0.669 nan 8.290 nan 0.000 0.511 425 M N 2.350 122.027 119.600 0.128 0.000 2.324 425 M HA 0.588 5.062 4.480 -0.010 0.000 0.288 425 M C -1.750 174.692 176.300 0.236 0.000 1.097 425 M CA -0.742 54.700 55.300 0.237 0.000 0.928 425 M CB 2.339 35.096 32.600 0.262 0.000 1.648 425 M HN 0.511 nan 8.290 nan 0.000 0.460 426 V N 3.746 123.825 119.914 0.275 0.000 2.971 426 V HA 0.538 4.652 4.120 -0.010 0.000 0.309 426 V C -1.226 175.019 176.094 0.252 0.000 1.130 426 V CA -0.452 62.003 62.300 0.259 0.000 0.964 426 V CB 2.264 34.243 31.823 0.259 0.000 1.029 426 V HN 0.893 nan 8.190 nan 0.000 0.427 427 E N 4.009 124.335 120.200 0.210 0.000 2.283 427 E HA 0.683 5.027 4.350 -0.010 0.000 0.278 427 E C -0.730 175.876 176.600 0.009 0.000 1.027 427 E CA -0.160 56.327 56.400 0.145 0.000 0.843 427 E CB 1.711 31.508 29.700 0.162 0.000 1.062 427 E HN 0.974 nan 8.360 nan 0.000 0.401 428 A N 4.682 127.433 122.820 -0.115 0.000 2.476 428 A HA 0.329 4.643 4.320 -0.010 0.000 0.280 428 A C -0.356 177.051 177.584 -0.294 0.000 1.081 428 A CA -0.644 50.984 52.037 -0.683 0.000 0.753 428 A CB 0.484 18.773 19.000 -1.185 0.000 1.248 428 A HN 0.786 nan 8.150 nan 0.000 0.424 429 N N 1.447 120.048 118.700 -0.166 0.000 2.721 429 N HA -0.243 4.491 4.740 -0.010 0.000 0.249 429 N C 1.073 176.590 175.510 0.012 0.000 1.072 429 N CA 2.501 55.556 53.050 0.009 0.000 0.710 429 N CB -1.141 37.362 38.487 0.027 0.000 0.993 429 N HN 2.272 nan 8.380 nan 0.000 0.547 430 G N -1.722 107.087 108.800 0.015 0.000 2.199 430 G HA2 -0.310 3.644 3.960 -0.010 0.000 0.254 430 G HA3 -0.310 3.644 3.960 -0.010 0.000 0.254 430 G C 0.017 174.874 174.900 -0.071 0.000 0.982 430 G CA 0.537 45.633 45.100 -0.007 0.000 0.632 430 G HN 0.397 nan 8.290 nan 0.000 0.529 431 L N 0.588 121.761 121.223 -0.083 0.000 2.352 431 L HA 0.723 5.057 4.340 -0.010 0.000 0.269 431 L C 0.444 177.205 176.870 -0.181 0.000 1.034 431 L CA -1.145 53.568 54.840 -0.212 0.000 0.806 431 L CB 1.673 43.551 42.059 -0.302 0.000 1.244 431 L HN 0.011 nan 8.230 nan 0.000 0.447 432 I N 1.497 121.884 120.570 -0.305 0.000 2.382 432 I HA 0.299 4.463 4.170 -0.010 0.000 0.286 432 I C -1.149 174.855 176.117 -0.188 0.000 1.002 432 I CA -0.456 60.757 61.300 -0.146 0.000 1.135 432 I CB 1.186 39.086 38.000 -0.167 0.000 1.288 432 I HN 0.387 nan 8.210 nan 0.000 0.448 433 Y N 5.580 125.923 120.300 0.072 0.000 2.360 433 Y HA 0.555 5.098 4.550 -0.012 0.000 0.337 433 Y C 0.196 176.230 175.900 0.223 0.000 1.039 433 Y CA -0.905 57.273 58.100 0.129 0.000 1.109 433 Y CB 1.941 40.445 38.460 0.073 0.000 1.201 433 Y HN 0.325 nan 8.280 nan 0.000 0.458 434 V N 0.607 120.759 119.914 0.397 0.000 2.769 434 V HA 0.904 5.018 4.120 -0.010 0.000 0.312 434 V C -0.532 175.742 176.094 0.300 0.000 1.061 434 V CA -1.238 61.273 62.300 0.351 0.000 0.931 434 V CB 1.152 33.148 31.823 0.288 0.000 1.010 434 V HN 1.011 nan 8.190 nan 0.000 0.433 435 C N 1.527 121.024 119.300 0.329 0.000 3.082 435 C HA 1.030 5.484 4.460 -0.010 0.000 0.324 435 C C 0.812 175.980 174.990 0.295 0.000 1.210 435 C CA 0.106 59.280 59.018 0.261 0.000 1.366 435 C CB 0.763 28.662 27.740 0.264 0.000 1.756 435 C HN 2.825 nan 8.230 nan 0.000 0.485 436 G N 1.461 110.323 108.800 0.103 0.000 2.552 436 G HA2 0.472 4.426 3.960 -0.010 0.000 0.265 436 G HA3 0.472 4.426 3.960 -0.010 0.000 0.265 436 G C 0.892 175.900 174.900 0.180 0.000 1.234 436 G CA 1.168 46.304 45.100 0.059 0.000 0.944 436 G HN 3.446 nan 8.290 nan 0.000 0.568 437 G N -2.444 106.498 108.800 0.237 0.000 2.660 437 G HA2 0.462 4.416 3.960 -0.010 0.000 0.247 437 G HA3 0.462 4.416 3.960 -0.010 0.000 0.247 437 G C 0.161 175.115 174.900 0.090 0.000 1.328 437 G CA 0.986 46.210 45.100 0.207 0.000 0.884 437 G HN 2.938 nan 8.290 nan 0.000 0.531 438 S N -1.286 114.458 115.700 0.072 0.000 2.667 438 S HA 0.952 5.416 4.470 -0.010 0.000 0.292 438 S C -0.706 173.898 174.600 0.007 0.000 1.126 438 S CA -0.060 58.159 58.200 0.030 0.000 0.881 438 S CB 2.187 65.409 63.200 0.037 0.000 1.132 438 S HN 2.233 nan 8.310 nan 0.000 0.492 439 L N -1.717 119.503 121.223 -0.005 0.000 2.376 439 L HA 1.039 5.373 4.340 -0.010 0.000 0.258 439 L C 0.400 177.265 176.870 -0.009 0.000 1.013 439 L CA 0.080 54.911 54.840 -0.014 0.000 0.822 439 L CB 0.653 42.697 42.059 -0.025 0.000 1.388 439 L HN 1.665 nan 8.230 nan 0.000 0.413 440 G N 1.388 110.181 108.800 -0.011 0.000 2.741 440 G HA2 -0.110 3.844 3.960 -0.010 0.000 0.222 440 G HA3 -0.110 3.844 3.960 -0.010 0.000 0.222 440 G C -0.498 174.400 174.900 -0.003 0.000 1.364 440 G CA -0.005 45.090 45.100 -0.008 0.000 0.866 440 G HN 1.477 nan 8.290 nan 0.000 0.555 441 N N -0.290 118.408 118.700 -0.003 0.000 2.476 441 N HA 0.355 5.089 4.740 -0.010 0.000 0.287 441 N C 0.961 176.473 175.510 0.003 0.000 1.262 441 N CA -0.214 52.837 53.050 0.001 0.000 0.980 441 N CB 0.231 38.717 38.487 -0.001 0.000 1.163 441 N HN 0.446 nan 8.380 nan 0.000 0.592 442 N N -1.233 117.470 118.700 0.005 0.000 2.571 442 N HA -0.006 4.728 4.740 -0.010 0.000 0.189 442 N C 0.832 176.343 175.510 0.002 0.000 1.154 442 N CA 0.287 53.340 53.050 0.006 0.000 0.907 442 N CB 0.000 38.493 38.487 0.010 0.000 0.977 442 N HN 0.337 nan 8.380 nan 0.000 0.449 443 V N -0.182 119.732 119.914 -0.001 0.000 2.627 443 V HA -0.001 4.113 4.120 -0.010 0.000 0.239 443 V C 1.831 177.922 176.094 -0.005 0.000 1.077 443 V CA 1.523 63.822 62.300 -0.003 0.000 1.103 443 V CB 0.053 31.875 31.823 -0.003 0.000 0.802 443 V HN 0.320 nan 8.190 nan 0.000 0.482 444 S N -0.475 115.222 115.700 -0.005 0.000 2.559 444 S HA 0.332 4.796 4.470 -0.010 0.000 0.226 444 S C 0.995 175.591 174.600 -0.007 0.000 1.000 444 S CA 0.299 58.496 58.200 -0.007 0.000 0.948 444 S CB 0.430 63.627 63.200 -0.006 0.000 0.870 444 S HN 0.478 nan 8.310 nan 0.000 0.497 445 G N 1.871 110.667 108.800 -0.006 0.000 2.535 445 G HA2 0.631 4.585 3.960 -0.010 0.000 0.282 445 G HA3 0.631 4.585 3.960 -0.010 0.000 0.282 445 G C -0.415 174.479 174.900 -0.009 0.000 1.350 445 G CA -1.079 44.017 45.100 -0.007 0.000 1.039 445 G HN 0.695 nan 8.290 nan 0.000 0.509 446 R N -2.485 118.009 120.500 -0.010 0.000 2.663 446 R HA 0.514 4.848 4.340 -0.010 0.000 0.267 446 R C -1.908 174.385 176.300 -0.013 0.000 1.038 446 R CA -0.810 55.282 56.100 -0.014 0.000 0.886 446 R CB 1.208 31.496 30.300 -0.020 0.000 1.249 446 R HN 0.351 nan 8.270 nan 0.000 0.463 447 V N 2.946 122.851 119.914 -0.016 0.000 2.567 447 V HA 0.356 4.470 4.120 -0.010 0.000 0.289 447 V C 0.302 176.373 176.094 -0.039 0.000 1.049 447 V CA -0.697 61.592 62.300 -0.017 0.000 0.969 447 V CB 1.256 33.069 31.823 -0.016 0.000 0.995 447 V HN 0.508 nan 8.190 nan 0.000 0.471 448 L N 3.712 124.910 121.223 -0.042 0.000 2.343 448 L HA 0.473 4.807 4.340 -0.010 0.000 0.275 448 L C 0.713 177.518 176.870 -0.107 0.000 1.056 448 L CA -0.419 54.383 54.840 -0.062 0.000 0.804 448 L CB 1.112 43.142 42.059 -0.048 0.000 1.203 448 L HN 0.575 nan 8.230 nan 0.000 0.440 449 N N -0.608 118.018 118.700 -0.125 0.000 2.392 449 N HA -0.040 4.694 4.740 -0.010 0.000 0.177 449 N C 0.325 175.727 175.510 -0.181 0.000 1.066 449 N CA 0.038 52.973 53.050 -0.192 0.000 0.895 449 N CB 0.246 38.629 38.487 -0.174 0.000 0.988 449 N HN 0.661 nan 8.380 nan 0.000 0.457 450 S N -0.171 115.468 115.700 -0.101 0.000 2.572 450 S HA 0.284 4.748 4.470 -0.010 0.000 0.279 450 S C 0.079 174.668 174.600 -0.018 0.000 1.341 450 S CA -0.870 57.297 58.200 -0.056 0.000 1.043 450 S CB 1.115 64.289 63.200 -0.044 0.000 0.887 450 S HN 0.256 nan 8.310 nan 0.000 0.516 451 C N 3.356 122.682 119.300 0.044 0.000 2.547 451 C HA 0.820 5.274 4.460 -0.010 0.000 0.313 451 C C -0.900 174.154 174.990 0.106 0.000 1.191 451 C CA -0.308 58.783 59.018 0.121 0.000 1.474 451 C CB 0.402 28.287 27.740 0.242 0.000 2.081 451 C HN 1.125 nan 8.230 nan 0.000 0.476 452 E N 3.234 123.517 120.200 0.137 0.000 2.408 452 E HA 0.727 5.071 4.350 -0.010 0.000 0.275 452 E C -1.930 174.823 176.600 0.254 0.000 0.935 452 E CA -0.820 55.685 56.400 0.175 0.000 0.775 452 E CB 2.070 31.852 29.700 0.137 0.000 1.277 452 E HN 0.523 nan 8.360 nan 0.000 0.455 453 V N 1.877 121.892 119.914 0.167 0.000 2.709 453 V HA 0.460 4.574 4.120 -0.010 0.000 0.308 453 V C -1.958 173.955 176.094 -0.301 0.000 1.062 453 V CA -0.622 61.559 62.300 -0.197 0.000 0.901 453 V CB 1.627 33.109 31.823 -0.569 0.000 1.003 453 V HN 0.744 nan 8.190 nan 0.000 0.425 454 Y N 5.042 124.800 120.300 -0.904 0.000 2.341 454 Y HA 0.633 5.177 4.550 -0.011 0.000 0.337 454 Y C -0.418 175.056 175.900 -0.710 0.000 1.014 454 Y CA -0.614 56.749 58.100 -1.229 0.000 1.111 454 Y CB 1.638 38.841 38.460 -2.095 0.000 1.194 454 Y HN 0.733 nan 8.280 nan 0.000 0.462 455 D N 8.156 127.938 120.400 -1.030 0.000 2.392 455 D HA 0.323 4.957 4.640 -0.010 0.000 0.228 455 D C -2.188 173.538 176.300 -0.957 0.000 1.074 455 D CA -2.629 50.924 54.000 -0.745 0.000 0.838 455 D CB 2.171 42.689 40.800 -0.470 0.000 1.067 455 D HN 0.340 nan 8.370 nan 0.000 0.511 456 P HA -0.076 nan 4.420 nan 0.000 0.221 456 P C 0.899 178.051 177.300 -0.247 0.000 1.145 456 P CA 0.951 63.846 63.100 -0.341 0.000 0.795 456 P CB 0.314 31.994 31.700 -0.033 0.000 0.775 457 A N -0.463 122.213 122.820 -0.240 0.000 1.930 457 A HA -0.137 4.177 4.320 -0.010 0.000 0.217 457 A C 2.134 179.617 177.584 -0.169 0.000 1.175 457 A CA 2.331 54.272 52.037 -0.160 0.000 0.627 457 A CB -1.634 17.286 19.000 -0.132 0.000 0.815 457 A HN 0.343 nan 8.150 nan 0.000 0.443 458 T N -3.979 110.426 114.554 -0.248 0.000 3.022 458 T HA 0.193 4.537 4.350 -0.010 0.000 0.250 458 T C 0.340 174.910 174.700 -0.216 0.000 1.060 458 T CA 0.618 62.596 62.100 -0.204 0.000 1.013 458 T CB -0.257 68.490 68.868 -0.202 0.000 0.982 458 T HN 0.535 nan 8.240 nan 0.000 0.508 459 E N 1.333 121.319 120.200 -0.357 0.000 2.328 459 E HA -0.143 4.201 4.350 -0.010 0.000 0.233 459 E C -0.918 175.585 176.600 -0.161 0.000 1.219 459 E CA 0.587 56.828 56.400 -0.266 0.000 0.717 459 E CB -2.033 27.697 29.700 0.051 0.000 1.210 459 E HN 0.588 nan 8.360 nan 0.000 0.381 460 T N -0.300 114.023 114.554 -0.386 0.000 2.841 460 T HA 0.433 4.777 4.350 -0.010 0.000 0.283 460 T C -0.365 174.198 174.700 -0.228 0.000 1.000 460 T CA -0.605 61.398 62.100 -0.163 0.000 0.977 460 T CB 0.746 69.540 68.868 -0.122 0.000 0.979 460 T HN 0.165 nan 8.240 nan 0.000 0.446 461 W N 1.850 123.168 121.300 0.030 0.000 2.351 461 W HA 0.494 5.150 4.660 -0.008 0.000 0.311 461 W C 0.309 176.798 176.519 -0.050 0.000 1.168 461 W CA -0.364 56.975 57.345 -0.010 0.000 1.200 461 W CB 1.036 30.479 29.460 -0.028 0.000 1.221 461 W HN 0.422 nan 8.180 nan 0.000 0.519 462 T N 2.860 117.515 114.554 0.169 0.000 2.812 462 T HA 0.161 4.505 4.350 -0.010 0.000 0.282 462 T C -0.689 174.076 174.700 0.108 0.000 0.990 462 T CA -0.785 61.370 62.100 0.092 0.000 0.960 462 T CB 1.330 70.212 68.868 0.022 0.000 0.948 462 T HN 0.200 nan 8.240 nan 0.000 0.438 463 E N 3.033 123.283 120.200 0.083 0.000 2.366 463 E HA 0.322 4.666 4.350 -0.010 0.000 0.266 463 E C -0.690 175.963 176.600 0.088 0.000 1.015 463 E CA 0.042 56.486 56.400 0.073 0.000 0.906 463 E CB 0.258 29.985 29.700 0.047 0.000 0.979 463 E HN 0.451 nan 8.360 nan 0.000 0.443 464 L N 2.648 123.934 121.223 0.104 0.000 2.347 464 L HA 0.433 4.767 4.340 -0.010 0.000 0.268 464 L C 0.103 177.081 176.870 0.181 0.000 1.019 464 L CA -1.450 53.475 54.840 0.142 0.000 0.806 464 L CB 1.256 43.369 42.059 0.090 0.000 1.339 464 L HN 0.582 nan 8.230 nan 0.000 0.463 465 C N 3.100 122.565 119.300 0.275 0.000 2.596 465 C HA 0.138 4.592 4.460 -0.010 0.000 0.414 465 C C -1.776 173.446 174.990 0.387 0.000 1.396 465 C CA -1.050 58.164 59.018 0.327 0.000 1.698 465 C CB -0.494 27.503 27.740 0.429 0.000 2.572 465 C HN 0.353 nan 8.230 nan 0.000 0.604 466 P HA 0.134 nan 4.420 nan 0.000 0.274 466 P C -0.292 176.836 177.300 -0.287 0.000 1.231 466 P CA -0.097 63.002 63.100 -0.002 0.000 0.790 466 P CB 0.473 32.148 31.700 -0.040 0.000 0.951 467 M N 1.678 120.812 119.600 -0.777 0.000 2.240 467 M HA 0.034 4.508 4.480 -0.010 0.000 0.317 467 M C 1.896 177.892 176.300 -0.508 0.000 1.087 467 M CA 0.326 54.889 55.300 -1.230 0.000 1.176 467 M CB -0.004 31.900 32.600 -1.159 0.000 1.439 467 M HN 0.283 nan 8.290 nan 0.000 0.452 468 I N -0.169 120.190 120.570 -0.352 0.000 2.252 468 I HA -0.160 4.004 4.170 -0.010 0.000 0.245 468 I C 0.898 176.915 176.117 -0.166 0.000 1.102 468 I CA 1.117 62.322 61.300 -0.159 0.000 1.385 468 I CB -0.148 37.811 38.000 -0.069 0.000 1.064 468 I HN 0.569 nan 8.210 nan 0.000 0.414 469 E N 1.295 121.364 120.200 -0.218 0.000 2.179 469 E HA 0.483 4.827 4.350 -0.010 0.000 0.275 469 E C -0.549 175.913 176.600 -0.231 0.000 0.945 469 E CA -0.483 55.808 56.400 -0.182 0.000 0.792 469 E CB 1.892 31.502 29.700 -0.150 0.000 1.125 469 E HN 0.107 nan 8.360 nan 0.000 0.397 470 A N 3.909 126.626 122.820 -0.172 0.000 2.477 470 A HA 0.374 4.688 4.320 -0.010 0.000 0.246 470 A C 0.012 177.489 177.584 -0.179 0.000 1.078 470 A CA 0.122 52.058 52.037 -0.168 0.000 0.770 470 A CB 0.257 19.192 19.000 -0.108 0.000 1.011 470 A HN 0.558 nan 8.150 nan 0.000 0.494 471 R N 1.142 121.506 120.500 -0.226 0.000 2.584 471 R HA 0.483 4.817 4.340 -0.010 0.000 0.276 471 R C -1.071 175.166 176.300 -0.104 0.000 1.046 471 R CA -0.778 55.176 56.100 -0.243 0.000 0.906 471 R CB 2.434 32.390 30.300 -0.573 0.000 1.215 471 R HN 0.909 nan 8.270 nan 0.000 0.449 472 K N 0.063 120.528 120.400 0.108 0.000 2.444 472 K HA 0.471 4.785 4.320 -0.010 0.000 0.252 472 K C -0.443 176.355 176.600 0.330 0.000 0.993 472 K CA -0.912 55.549 56.287 0.290 0.000 0.847 472 K CB 1.713 34.313 32.500 0.166 0.000 1.340 472 K HN 0.630 nan 8.250 nan 0.000 0.446 473 N N 0.497 119.358 118.700 0.269 0.000 2.714 473 N HA -0.227 4.507 4.740 -0.010 0.000 0.250 473 N C -0.625 175.008 175.510 0.205 0.000 1.117 473 N CA 1.174 54.329 53.050 0.176 0.000 0.719 473 N CB -1.346 37.242 38.487 0.167 0.000 1.081 473 N HN 0.785 nan 8.380 nan 0.000 0.557 474 H N -0.755 118.387 119.070 0.119 0.000 2.505 474 H HA 0.592 5.144 4.556 -0.007 0.000 0.355 474 H C 0.996 176.421 175.328 0.162 0.000 1.179 474 H CA -0.018 56.112 56.048 0.137 0.000 1.343 474 H CB 0.404 30.238 29.762 0.120 0.000 1.501 474 H HN 0.119 nan 8.280 nan 0.000 0.569 475 G N 0.138 109.070 108.800 0.220 0.000 2.503 475 G HA2 0.393 4.347 3.960 -0.010 0.000 0.257 475 G HA3 0.393 4.347 3.960 -0.010 0.000 0.257 475 G C -1.076 173.962 174.900 0.231 0.000 1.214 475 G CA -0.572 44.637 45.100 0.182 0.000 0.839 475 G HN 0.528 nan 8.290 nan 0.000 0.559 476 L N 1.857 123.206 121.223 0.208 0.000 2.611 476 L HA 0.537 4.871 4.340 -0.010 0.000 0.263 476 L C -0.469 176.570 176.870 0.282 0.000 0.969 476 L CA -0.649 54.362 54.840 0.284 0.000 0.894 476 L CB 1.981 44.178 42.059 0.229 0.000 1.229 476 L HN 0.690 nan 8.230 nan 0.000 0.416 477 V N 1.186 121.305 119.914 0.342 0.000 2.841 477 V HA 0.649 4.763 4.120 -0.010 0.000 0.310 477 V C -1.095 175.243 176.094 0.407 0.000 1.090 477 V CA -0.775 61.721 62.300 0.326 0.000 0.930 477 V CB 1.870 33.845 31.823 0.254 0.000 1.014 477 V HN 0.600 nan 8.190 nan 0.000 0.425 478 F N 4.838 124.898 119.950 0.183 0.000 2.405 478 F HA 0.824 5.344 4.527 -0.010 0.000 0.355 478 F C -0.499 175.381 175.800 0.133 0.000 1.121 478 F CA -1.097 56.989 58.000 0.143 0.000 1.112 478 F CB 1.434 40.496 39.000 0.104 0.000 1.126 478 F HN 0.466 nan 8.300 nan 0.000 0.481 479 V N 7.942 127.698 119.914 -0.263 0.000 2.447 479 V HA 0.313 4.427 4.120 -0.010 0.000 0.292 479 V C 0.506 176.304 176.094 -0.492 0.000 1.021 479 V CA -0.733 61.349 62.300 -0.363 0.000 0.850 479 V CB 0.986 32.761 31.823 -0.080 0.000 1.005 479 V HN 0.963 nan 8.190 nan 0.000 0.426 480 K N 3.678 123.656 120.400 -0.703 0.000 11.019 480 K HA -0.275 4.039 4.320 -0.010 0.000 0.526 480 K C 0.494 176.915 176.600 -0.299 0.000 0.390 480 K CA 2.560 58.599 56.287 -0.412 0.000 1.933 480 K CB -0.877 31.497 32.500 -0.211 0.000 0.774 480 K HN 0.923 nan 8.250 nan 0.000 1.230 481 D N 0.435 120.757 120.400 -0.131 0.000 2.615 481 D HA 0.297 4.931 4.640 -0.010 0.000 0.274 481 D C -0.678 175.668 176.300 0.076 0.000 1.512 481 D CA -0.279 53.776 54.000 0.092 0.000 0.803 481 D CB 0.317 41.123 40.800 0.010 0.000 1.182 481 D HN 0.341 nan 8.370 nan 0.000 0.473 482 K N 0.336 120.771 120.400 0.057 0.000 2.502 482 K HA 0.593 4.907 4.320 -0.010 0.000 0.257 482 K C -1.016 175.641 176.600 0.094 0.000 0.938 482 K CA -0.706 55.537 56.287 -0.073 0.000 0.819 482 K CB 2.806 35.051 32.500 -0.425 0.000 1.333 482 K HN -0.071 nan 8.250 nan 0.000 0.434 483 I N 3.118 123.687 120.570 -0.001 0.000 2.354 483 I HA 0.302 4.466 4.170 -0.010 0.000 0.286 483 I C -0.895 175.295 176.117 0.122 0.000 1.007 483 I CA -0.645 60.736 61.300 0.135 0.000 1.167 483 I CB 0.635 38.652 38.000 0.027 0.000 1.320 483 I HN 0.361 nan 8.210 nan 0.000 0.458 484 F N 4.891 125.023 119.950 0.303 0.000 2.411 484 F HA 0.529 5.051 4.527 -0.009 0.000 0.350 484 F C 0.768 176.809 175.800 0.403 0.000 1.114 484 F CA -0.416 57.800 58.000 0.360 0.000 1.135 484 F CB 1.278 40.435 39.000 0.262 0.000 1.120 484 F HN 0.434 nan 8.300 nan 0.000 0.495 485 A N 3.898 127.086 122.820 0.613 0.000 2.260 485 A HA 0.704 5.018 4.320 -0.010 0.000 0.314 485 A C -0.965 176.862 177.584 0.405 0.000 1.257 485 A CA -0.579 51.766 52.037 0.514 0.000 0.871 485 A CB 0.543 19.775 19.000 0.386 0.000 1.166 485 A HN 0.544 nan 8.150 nan 0.000 0.522 486 V N 3.574 123.718 119.914 0.383 0.000 2.350 486 V HA 0.640 4.754 4.120 -0.010 0.000 0.285 486 V C 1.070 177.319 176.094 0.258 0.000 1.014 486 V CA 0.532 63.021 62.300 0.316 0.000 0.831 486 V CB 0.117 32.143 31.823 0.338 0.000 1.000 486 V HN 1.893 nan 8.190 nan 0.000 0.433 487 G N 4.264 113.167 108.800 0.171 0.000 2.574 487 G HA2 0.226 4.180 3.960 -0.010 0.000 0.286 487 G HA3 0.226 4.180 3.960 -0.010 0.000 0.286 487 G C 0.778 175.765 174.900 0.145 0.000 1.212 487 G CA 0.240 45.414 45.100 0.124 0.000 0.979 487 G HN 2.421 nan 8.290 nan 0.000 0.557 488 G N -1.496 107.401 108.800 0.162 0.000 2.484 488 G HA2 0.465 4.419 3.960 -0.010 0.000 0.225 488 G HA3 0.465 4.419 3.960 -0.010 0.000 0.225 488 G C -0.174 174.770 174.900 0.072 0.000 1.250 488 G CA 1.278 46.477 45.100 0.166 0.000 0.926 488 G HN 2.637 nan 8.290 nan 0.000 0.581 489 Q N -0.534 119.303 119.800 0.062 0.000 2.534 489 Q HA 0.702 5.036 4.340 -0.010 0.000 0.290 489 Q C -0.486 175.515 176.000 0.003 0.000 0.991 489 Q CA -0.491 55.321 55.803 0.015 0.000 0.783 489 Q CB 2.014 30.768 28.738 0.028 0.000 1.470 489 Q HN 1.286 nan 8.270 nan 0.000 0.406 490 N N -0.914 117.775 118.700 -0.019 0.000 3.479 490 N HA 0.389 5.123 4.740 -0.010 0.000 0.336 490 N C 0.605 176.103 175.510 -0.019 0.000 1.623 490 N CA -0.284 52.752 53.050 -0.023 0.000 0.759 490 N CB -0.042 38.417 38.487 -0.047 0.000 2.016 490 N HN 0.641 nan 8.380 nan 0.000 0.637 491 G N -1.015 107.772 108.800 -0.022 0.000 2.498 491 G HA2 -0.061 3.893 3.960 -0.010 0.000 0.219 491 G HA3 -0.061 3.893 3.960 -0.010 0.000 0.219 491 G C 0.452 175.338 174.900 -0.024 0.000 1.119 491 G CA 0.695 45.783 45.100 -0.018 0.000 0.766 491 G HN 0.323 nan 8.290 nan 0.000 0.552 492 L N -0.063 121.141 121.223 -0.032 0.000 2.640 492 L HA 0.475 4.809 4.340 -0.010 0.000 0.230 492 L C 1.264 178.106 176.870 -0.045 0.000 1.123 492 L CA 0.524 55.342 54.840 -0.037 0.000 0.900 492 L CB -0.078 41.957 42.059 -0.039 0.000 1.146 492 L HN 0.389 nan 8.230 nan 0.000 0.484 493 G N -1.775 106.998 108.800 -0.046 0.000 2.315 493 G HA2 0.237 4.191 3.960 -0.010 0.000 0.296 493 G HA3 0.237 4.191 3.960 -0.010 0.000 0.296 493 G C -0.154 174.702 174.900 -0.072 0.000 1.289 493 G CA -0.621 44.441 45.100 -0.062 0.000 0.996 493 G HN 0.270 nan 8.290 nan 0.000 0.487 494 G N -1.200 107.534 108.800 -0.110 0.000 2.599 494 G HA2 0.639 4.593 3.960 -0.010 0.000 0.264 494 G HA3 0.639 4.593 3.960 -0.010 0.000 0.264 494 G C -0.396 174.426 174.900 -0.131 0.000 1.200 494 G CA -0.511 44.509 45.100 -0.134 0.000 0.896 494 G HN 0.984 nan 8.290 nan 0.000 0.536 495 L N 0.308 121.456 121.223 -0.125 0.000 2.409 495 L HA 0.294 4.628 4.340 -0.010 0.000 0.272 495 L C 0.042 176.842 176.870 -0.117 0.000 0.980 495 L CA -0.850 53.930 54.840 -0.100 0.000 0.826 495 L CB 2.411 44.437 42.059 -0.054 0.000 1.268 495 L HN 0.738 nan 8.230 nan 0.000 0.407 496 D N -0.107 120.215 120.400 -0.130 0.000 2.354 496 D HA -0.040 4.594 4.640 -0.010 0.000 0.209 496 D C 0.344 176.580 176.300 -0.107 0.000 1.015 496 D CA 0.061 53.977 54.000 -0.139 0.000 0.867 496 D CB -0.081 40.621 40.800 -0.164 0.000 0.933 496 D HN 0.548 nan 8.370 nan 0.000 0.520 497 N N 0.169 118.837 118.700 -0.055 0.000 2.434 497 N HA 0.355 5.089 4.740 -0.010 0.000 0.266 497 N C -0.731 174.808 175.510 0.049 0.000 1.223 497 N CA -0.785 52.261 53.050 -0.007 0.000 0.972 497 N CB 1.391 39.879 38.487 0.001 0.000 1.207 497 N HN -0.130 nan 8.380 nan 0.000 0.525 498 V N -0.710 119.272 119.914 0.114 0.000 2.808 498 V HA 0.472 4.586 4.120 -0.010 0.000 0.308 498 V C -0.671 175.573 176.094 0.251 0.000 1.099 498 V CA -0.796 61.630 62.300 0.211 0.000 0.920 498 V CB 1.372 33.357 31.823 0.270 0.000 1.014 498 V HN 1.009 nan 8.190 nan 0.000 0.425 499 E N 3.742 124.128 120.200 0.310 0.000 2.429 499 E HA 0.764 5.108 4.350 -0.010 0.000 0.276 499 E C -1.834 175.022 176.600 0.427 0.000 0.953 499 E CA -0.959 55.630 56.400 0.314 0.000 0.787 499 E CB 2.876 32.713 29.700 0.229 0.000 1.307 499 E HN 0.677 nan 8.360 nan 0.000 0.458 500 Y N -0.891 119.516 120.300 0.179 0.000 2.545 500 Y HA 0.595 5.141 4.550 -0.006 0.000 0.348 500 Y C -1.760 173.993 175.900 -0.244 0.000 1.002 500 Y CA -1.668 56.323 58.100 -0.181 0.000 1.039 500 Y CB 1.219 39.103 38.460 -0.960 0.000 1.271 500 Y HN 0.650 nan 8.280 nan 0.000 0.467 501 Y N 3.151 123.005 120.300 -0.743 0.000 2.367 501 Y HA 0.305 4.848 4.550 -0.011 0.000 0.342 501 Y C -0.306 175.321 175.900 -0.454 0.000 0.979 501 Y CA -1.154 56.221 58.100 -1.209 0.000 1.161 501 Y CB 0.721 38.139 38.460 -1.737 0.000 1.155 501 Y HN 0.822 nan 8.280 nan 0.000 0.503 502 D N 7.009 126.928 120.400 -0.803 0.000 2.374 502 D HA 0.075 4.709 4.640 -0.010 0.000 0.240 502 D C 1.207 176.971 176.300 -0.893 0.000 1.229 502 D CA 0.317 54.006 54.000 -0.519 0.000 0.895 502 D CB 0.545 41.188 40.800 -0.262 0.000 1.046 502 D HN 0.831 nan 8.370 nan 0.000 0.498 503 I N 3.326 123.530 120.570 -0.611 0.000 2.208 503 I HA -0.285 3.879 4.170 -0.010 0.000 0.245 503 I C 2.299 178.273 176.117 -0.239 0.000 1.097 503 I CA 0.920 61.972 61.300 -0.414 0.000 1.363 503 I CB -0.066 37.875 38.000 -0.100 0.000 1.051 503 I HN 0.258 nan 8.210 nan 0.000 0.413 504 K N 1.456 121.753 120.400 -0.172 0.000 2.057 504 K HA -0.075 4.239 4.320 -0.010 0.000 0.206 504 K C 1.798 178.332 176.600 -0.109 0.000 1.050 504 K CA 1.632 57.860 56.287 -0.097 0.000 0.935 504 K CB -0.261 32.201 32.500 -0.063 0.000 0.715 504 K HN 0.272 nan 8.250 nan 0.000 0.439 505 L N -0.114 121.007 121.223 -0.170 0.000 2.529 505 L HA 0.104 4.438 4.340 -0.010 0.000 0.223 505 L C 0.265 177.053 176.870 -0.137 0.000 1.113 505 L CA 0.204 54.967 54.840 -0.129 0.000 0.861 505 L CB -0.432 41.556 42.059 -0.118 0.000 1.012 505 L HN 0.343 nan 8.230 nan 0.000 0.461 506 N N 1.962 120.511 118.700 -0.253 0.000 2.714 506 N HA -0.224 4.510 4.740 -0.010 0.000 0.253 506 N C -0.679 174.814 175.510 -0.028 0.000 1.024 506 N CA 0.708 53.691 53.050 -0.112 0.000 0.726 506 N CB -0.760 37.787 38.487 0.100 0.000 0.908 506 N HN 0.549 nan 8.380 nan 0.000 0.542 507 E N -0.610 119.448 120.200 -0.237 0.000 2.356 507 E HA 0.426 4.770 4.350 -0.010 0.000 0.275 507 E C -0.891 175.602 176.600 -0.178 0.000 0.904 507 E CA -0.750 55.609 56.400 -0.068 0.000 0.757 507 E CB 0.859 30.512 29.700 -0.078 0.000 1.232 507 E HN 0.221 nan 8.360 nan 0.000 0.442 508 W N 1.485 122.769 121.300 -0.028 0.000 2.496 508 W HA 0.458 5.114 4.660 -0.006 0.000 0.327 508 W C -0.081 176.291 176.519 -0.246 0.000 1.086 508 W CA -0.436 56.839 57.345 -0.116 0.000 1.222 508 W CB 1.335 30.791 29.460 -0.005 0.000 1.304 508 W HN 0.083 nan 8.180 nan 0.000 0.547 509 K N 3.191 123.444 120.400 -0.245 0.000 2.482 509 K HA 0.410 4.724 4.320 -0.010 0.000 0.251 509 K C -0.506 175.996 176.600 -0.165 0.000 0.936 509 K CA -1.107 55.007 56.287 -0.288 0.000 0.791 509 K CB 1.864 34.044 32.500 -0.533 0.000 1.213 509 K HN 0.173 nan 8.250 nan 0.000 0.428 510 M N 2.826 122.428 119.600 0.003 0.000 2.245 510 M HA 0.122 4.596 4.480 -0.010 0.000 0.344 510 M C 0.488 176.896 176.300 0.180 0.000 1.170 510 M CA -0.099 55.259 55.300 0.097 0.000 1.135 510 M CB 0.161 32.810 32.600 0.082 0.000 1.574 510 M HN 0.565 nan 8.290 nan 0.000 0.452 511 V N -0.169 119.906 119.914 0.269 0.000 3.221 511 V HA 0.663 4.777 4.120 -0.010 0.000 0.305 511 V C 0.276 176.542 176.094 0.287 0.000 1.263 511 V CA -1.017 61.486 62.300 0.338 0.000 1.048 511 V CB 1.130 33.263 31.823 0.518 0.000 1.203 511 V HN 0.758 nan 8.190 nan 0.000 0.476 512 S N 2.935 118.844 115.700 0.347 0.000 2.562 512 S HA 0.396 4.860 4.470 -0.010 0.000 0.281 512 S C -2.244 172.574 174.600 0.363 0.000 1.333 512 S CA -0.224 58.186 58.200 0.349 0.000 1.052 512 S CB 0.319 63.789 63.200 0.450 0.000 0.884 512 S HN 0.850 nan 8.310 nan 0.000 0.506 513 P HA 0.201 nan 4.420 nan 0.000 0.279 513 P C -0.496 176.556 177.300 -0.414 0.000 1.252 513 P CA -0.570 62.510 63.100 -0.034 0.000 0.811 513 P CB 0.504 32.180 31.700 -0.041 0.000 1.035 514 M N 2.446 121.576 119.600 -0.784 0.000 2.250 514 M HA 0.076 4.550 4.480 -0.010 0.000 0.325 514 M C -1.138 174.878 176.300 -0.472 0.000 1.084 514 M CA -1.141 53.450 55.300 -1.183 0.000 1.161 514 M CB 0.052 32.134 32.600 -0.864 0.000 1.481 514 M HN 0.278 nan 8.290 nan 0.000 0.449 515 P HA -0.047 nan 4.420 nan 0.000 0.242 515 P C -0.905 176.428 177.300 0.056 0.000 1.197 515 P CA 0.948 64.016 63.100 -0.053 0.000 0.765 515 P CB -0.073 31.644 31.700 0.029 0.000 0.936 516 W N 1.035 122.219 121.300 -0.194 0.000 2.883 516 W HA 0.510 5.164 4.660 -0.009 0.000 0.335 516 W C -1.138 175.295 176.519 -0.144 0.000 1.083 516 W CA -0.974 56.292 57.345 -0.132 0.000 1.233 516 W CB 1.814 31.212 29.460 -0.104 0.000 1.412 516 W HN -0.448 nan 8.180 nan 0.000 0.490 517 K N 4.819 124.808 120.400 -0.685 0.000 2.449 517 K HA 0.680 4.994 4.320 -0.010 0.000 0.257 517 K C -0.101 175.790 176.600 -1.182 0.000 0.989 517 K CA -0.310 55.551 56.287 -0.710 0.000 0.916 517 K CB 0.731 32.986 32.500 -0.409 0.000 1.136 517 K HN 0.705 nan 8.250 nan 0.000 0.439 518 G N 0.728 108.737 108.800 -1.318 0.000 3.135 518 G HA2 0.366 4.320 3.960 -0.010 0.000 0.278 518 G HA3 0.366 4.320 3.960 -0.010 0.000 0.278 518 G C 0.143 174.781 174.900 -0.436 0.000 1.302 518 G CA -0.312 44.111 45.100 -1.129 0.000 0.880 518 G HN 0.400 nan 8.290 nan 0.000 0.574 519 V N -2.996 116.801 119.914 -0.195 0.000 3.572 519 V HA 0.405 4.519 4.120 -0.010 0.000 0.260 519 V C 0.746 176.927 176.094 0.146 0.000 1.324 519 V CA 1.358 63.647 62.300 -0.018 0.000 1.068 519 V CB 0.012 31.828 31.823 -0.013 0.000 0.837 519 V HN 1.086 nan 8.190 nan 0.000 0.450 520 T N -1.399 113.315 114.554 0.268 0.000 2.906 520 T HA 0.795 5.139 4.350 -0.010 0.000 0.295 520 T C -1.092 173.820 174.700 0.352 0.000 1.061 520 T CA -0.558 61.719 62.100 0.295 0.000 1.000 520 T CB 2.347 71.391 68.868 0.294 0.000 1.103 520 T HN 0.175 nan 8.240 nan 0.000 0.486 521 V N 2.728 122.804 119.914 0.270 0.000 2.656 521 V HA 0.623 4.737 4.120 -0.010 0.000 0.307 521 V C -0.854 175.345 176.094 0.175 0.000 1.051 521 V CA -0.940 61.503 62.300 0.237 0.000 0.893 521 V CB 2.188 34.158 31.823 0.246 0.000 0.999 521 V HN 0.855 nan 8.190 nan 0.000 0.426 522 K N 3.739 124.225 120.400 0.143 0.000 2.425 522 K HA 0.639 4.953 4.320 -0.010 0.000 0.259 522 K C -0.681 175.996 176.600 0.128 0.000 0.978 522 K CA -0.185 56.180 56.287 0.130 0.000 0.883 522 K CB 1.595 34.169 32.500 0.123 0.000 1.110 522 K HN 0.959 nan 8.250 nan 0.000 0.436 523 C N -0.079 119.308 119.300 0.146 0.000 3.171 523 C HA 0.968 5.422 4.460 -0.010 0.000 0.308 523 C C -0.989 174.100 174.990 0.165 0.000 1.334 523 C CA -0.785 58.331 59.018 0.163 0.000 1.473 523 C CB 1.526 29.386 27.740 0.200 0.000 1.866 523 C HN 0.834 nan 8.230 nan 0.000 0.465 524 A N 0.840 123.768 122.820 0.180 0.000 2.589 524 A HA 0.954 5.268 4.320 -0.010 0.000 0.296 524 A C -0.713 176.991 177.584 0.200 0.000 1.062 524 A CA 0.181 52.321 52.037 0.171 0.000 0.686 524 A CB 1.051 20.134 19.000 0.138 0.000 1.282 524 A HN 2.606 nan 8.150 nan 0.000 0.404 525 A N 0.652 123.555 122.820 0.138 0.000 2.330 525 A HA 0.745 5.059 4.320 -0.010 0.000 0.327 525 A C -0.887 176.719 177.584 0.037 0.000 1.155 525 A CA -0.509 51.584 52.037 0.093 0.000 0.803 525 A CB 1.069 20.076 19.000 0.012 0.000 1.208 525 A HN 1.495 nan 8.150 nan 0.000 0.477 526 V N 2.664 122.627 119.914 0.083 0.000 2.525 526 V HA 0.662 4.776 4.120 -0.010 0.000 0.299 526 V C 0.980 177.038 176.094 -0.061 0.000 1.034 526 V CA 0.558 62.818 62.300 -0.067 0.000 0.863 526 V CB 0.568 32.371 31.823 -0.034 0.000 0.999 526 V HN 2.100 nan 8.190 nan 0.000 0.423 527 G N 5.221 113.920 108.800 -0.168 0.000 2.583 527 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.292 527 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.292 527 G C 0.961 175.770 174.900 -0.151 0.000 1.203 527 G CA 0.534 45.554 45.100 -0.134 0.000 0.987 527 G HN 0.827 nan 8.290 nan 0.000 0.554 528 S N 0.577 116.185 115.700 -0.154 0.000 2.575 528 S HA 0.341 4.805 4.470 -0.010 0.000 0.215 528 S C 0.772 175.198 174.600 -0.289 0.000 0.966 528 S CA 0.326 58.400 58.200 -0.211 0.000 0.911 528 S CB 0.072 63.153 63.200 -0.198 0.000 0.780 528 S HN 0.452 nan 8.310 nan 0.000 0.514 529 I N 2.175 122.588 120.570 -0.261 0.000 2.377 529 I HA 0.373 4.537 4.170 -0.010 0.000 0.293 529 I C -0.195 175.657 176.117 -0.441 0.000 0.987 529 I CA -0.824 60.216 61.300 -0.433 0.000 1.185 529 I CB 1.319 39.002 38.000 -0.527 0.000 1.341 529 I HN -0.196 nan 8.210 nan 0.000 0.455 530 V N 7.338 126.961 119.914 -0.485 0.000 2.394 530 V HA 0.313 4.427 4.120 -0.010 0.000 0.282 530 V C -0.732 175.153 176.094 -0.347 0.000 1.031 530 V CA -0.590 61.541 62.300 -0.282 0.000 0.881 530 V CB 0.961 32.672 31.823 -0.186 0.000 0.982 530 V HN 0.426 nan 8.190 nan 0.000 0.451 531 Y N 3.052 123.372 120.300 0.033 0.000 2.331 531 Y HA 0.551 5.095 4.550 -0.010 0.000 0.338 531 Y C 0.094 176.037 175.900 0.070 0.000 0.992 531 Y CA -0.881 57.244 58.100 0.041 0.000 1.121 531 Y CB 1.854 40.292 38.460 -0.037 0.000 1.184 531 Y HN 0.357 nan 8.280 nan 0.000 0.469 532 V N 5.872 125.926 119.914 0.235 0.000 2.333 532 V HA 0.173 4.287 4.120 -0.010 0.000 0.274 532 V C 0.479 176.613 176.094 0.067 0.000 1.028 532 V CA -0.216 62.180 62.300 0.159 0.000 0.851 532 V CB 0.869 32.787 31.823 0.158 0.000 1.000 532 V HN 0.882 nan 8.190 nan 0.000 0.456 533 L N 3.482 124.734 121.223 0.048 0.000 2.638 533 L HA 0.627 4.961 4.340 -0.010 0.000 0.232 533 L C 0.822 177.753 176.870 0.100 0.000 1.099 533 L CA 0.489 55.357 54.840 0.048 0.000 0.883 533 L CB 0.474 42.544 42.059 0.018 0.000 1.136 533 L HN 0.737 nan 8.230 nan 0.000 0.492 534 A N -0.548 122.300 122.820 0.048 0.000 2.610 534 A HA 0.803 5.117 4.320 -0.010 0.000 0.291 534 A C -0.854 176.711 177.584 -0.032 0.000 1.086 534 A CA 0.024 52.080 52.037 0.032 0.000 0.677 534 A CB 1.554 20.651 19.000 0.162 0.000 1.278 534 A HN 0.025 nan 8.150 nan 0.000 0.414 535 G N -0.749 108.025 108.800 -0.043 0.000 2.596 535 G HA2 0.569 4.523 3.960 -0.010 0.000 0.296 535 G HA3 0.569 4.523 3.960 -0.010 0.000 0.296 535 G C -1.771 173.330 174.900 0.335 0.000 1.513 535 G CA -0.549 44.609 45.100 0.097 0.000 0.851 535 G HN 1.451 nan 8.290 nan 0.000 0.548 536 F N 1.925 122.067 119.950 0.321 0.000 2.411 536 F HA 0.485 5.005 4.527 -0.011 0.000 0.350 536 F C 1.400 177.433 175.800 0.389 0.000 1.114 536 F CA -1.015 57.160 58.000 0.291 0.000 1.135 536 F CB 2.152 41.251 39.000 0.164 0.000 1.120 536 F HN 0.479 nan 8.300 nan 0.000 0.495 537 Q N 4.023 123.714 119.800 -0.182 0.000 2.212 537 Q HA 0.140 4.474 4.340 -0.010 0.000 0.199 537 Q C 1.367 176.919 176.000 -0.747 0.000 0.950 537 Q CA 1.425 57.010 55.803 -0.363 0.000 0.863 537 Q CB 0.192 28.853 28.738 -0.128 0.000 0.944 537 Q HN 1.116 nan 8.270 nan 0.000 0.465 538 G N -0.722 107.203 108.800 -1.459 0.000 2.697 538 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.200 538 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.200 538 G C -0.351 174.241 174.900 -0.514 0.000 1.106 538 G CA 0.017 44.571 45.100 -0.909 0.000 0.748 538 G HN 0.175 nan 8.290 nan 0.000 0.503 539 V N 1.803 121.506 119.914 -0.352 0.000 2.445 539 V HA 0.718 4.832 4.120 -0.010 0.000 0.283 539 V C 0.766 176.836 176.094 -0.039 0.000 1.014 539 V CA 0.468 62.718 62.300 -0.084 0.000 0.852 539 V CB 0.423 32.218 31.823 -0.048 0.000 1.021 539 V HN 2.283 nan 8.190 nan 0.000 0.435 540 G N 5.084 113.945 108.800 0.102 0.000 2.660 540 G HA2 -0.060 3.894 3.960 -0.010 0.000 0.247 540 G HA3 -0.060 3.894 3.960 -0.010 0.000 0.247 540 G C -0.648 174.377 174.900 0.209 0.000 1.328 540 G CA -0.064 45.124 45.100 0.147 0.000 0.884 540 G HN 1.138 nan 8.290 nan 0.000 0.531 541 R N -1.484 119.148 120.500 0.220 0.000 2.836 541 R HA 0.785 5.119 4.340 -0.010 0.000 0.269 541 R C -0.391 176.013 176.300 0.173 0.000 1.010 541 R CA -1.101 55.151 56.100 0.254 0.000 0.930 541 R CB 1.486 31.888 30.300 0.171 0.000 1.218 541 R HN 1.236 nan 8.270 nan 0.000 0.473 542 L N 1.762 122.953 121.223 -0.054 0.000 2.559 542 L HA 0.198 4.532 4.340 -0.010 0.000 0.274 542 L C 0.901 177.638 176.870 -0.223 0.000 1.205 542 L CA 1.121 55.670 54.840 -0.485 0.000 0.907 542 L CB 1.150 42.640 42.059 -0.949 0.000 1.153 542 L HN 0.955 nan 8.230 nan 0.000 0.490 543 G N 3.001 111.712 108.800 -0.149 0.000 2.576 543 G HA2 0.021 3.975 3.960 -0.010 0.000 0.210 543 G HA3 0.021 3.975 3.960 -0.010 0.000 0.210 543 G C -0.105 174.609 174.900 -0.310 0.000 1.143 543 G CA 0.105 45.129 45.100 -0.126 0.000 0.819 543 G HN 0.656 nan 8.290 nan 0.000 0.534 544 H N -1.010 118.025 119.070 -0.059 0.000 2.768 544 H HA 0.481 5.031 4.556 -0.010 0.000 0.371 544 H C 0.168 175.486 175.328 -0.017 0.000 1.151 544 H CA -0.938 55.110 56.048 0.000 0.000 1.165 544 H CB 2.026 31.802 29.762 0.023 0.000 1.722 544 H HN 0.230 nan 8.280 nan 0.000 0.543 545 I N 0.457 121.123 120.570 0.160 0.000 2.836 545 I HA 0.226 4.390 4.170 -0.010 0.000 0.285 545 I C -0.843 175.357 176.117 0.138 0.000 1.174 545 I CA -0.152 61.215 61.300 0.111 0.000 1.405 545 I CB 0.505 38.569 38.000 0.107 0.000 1.385 545 I HN 0.247 nan 8.210 nan 0.000 0.594 546 L N 4.241 125.552 121.223 0.148 0.000 2.334 546 L HA 0.593 4.927 4.340 -0.010 0.000 0.276 546 L C -0.436 176.628 176.870 0.323 0.000 1.014 546 L CA -0.597 54.400 54.840 0.263 0.000 0.815 546 L CB 1.636 43.857 42.059 0.269 0.000 1.268 546 L HN 0.693 nan 8.230 nan 0.000 0.428 547 E N 1.735 122.118 120.200 0.305 0.000 2.256 547 E HA 0.336 4.680 4.350 -0.010 0.000 0.268 547 E C -1.819 174.708 176.600 -0.122 0.000 0.877 547 E CA -0.710 55.696 56.400 0.010 0.000 0.757 547 E CB 2.896 32.592 29.700 -0.007 0.000 1.183 547 E HN 0.347 nan 8.360 nan 0.000 0.418 548 Y N 3.018 122.889 120.300 -0.714 0.000 2.328 548 Y HA 0.285 4.830 4.550 -0.009 0.000 0.336 548 Y C -0.773 174.684 175.900 -0.738 0.000 0.960 548 Y CA -1.190 56.225 58.100 -1.142 0.000 1.134 548 Y CB 1.031 38.292 38.460 -1.999 0.000 1.166 548 Y HN 0.420 nan 8.280 nan 0.000 0.464 549 N N 3.853 121.943 118.700 -1.016 0.000 2.437 549 N HA 0.031 4.765 4.740 -0.010 0.000 0.243 549 N C 0.857 175.687 175.510 -1.133 0.000 1.041 549 N CA 0.563 53.122 53.050 -0.818 0.000 0.940 549 N CB 1.199 39.397 38.487 -0.482 0.000 1.133 549 N HN 0.897 nan 8.380 nan 0.000 0.506 550 T N 0.409 114.391 114.554 -0.954 0.000 2.929 550 T HA -0.045 4.299 4.350 -0.010 0.000 0.271 550 T C 1.040 175.492 174.700 -0.414 0.000 1.085 550 T CA 0.945 62.589 62.100 -0.760 0.000 1.125 550 T CB 0.099 68.674 68.868 -0.489 0.000 0.874 550 T HN 0.390 nan 8.240 nan 0.000 0.494 551 E N 1.412 121.400 120.200 -0.353 0.000 2.230 551 E HA -0.020 4.324 4.350 -0.010 0.000 0.192 551 E C 2.346 178.834 176.600 -0.186 0.000 0.987 551 E CA 1.596 57.865 56.400 -0.217 0.000 0.841 551 E CB -0.145 29.447 29.700 -0.180 0.000 0.783 551 E HN 0.875 nan 8.360 nan 0.000 0.481 552 T N -2.295 112.112 114.554 -0.245 0.000 3.023 552 T HA 0.054 4.398 4.350 -0.010 0.000 0.253 552 T C 0.457 175.066 174.700 -0.152 0.000 1.038 552 T CA 0.404 62.402 62.100 -0.169 0.000 0.962 552 T CB 0.171 68.946 68.868 -0.155 0.000 1.018 552 T HN -0.068 nan 8.240 nan 0.000 0.521 553 D N 1.142 121.380 120.400 -0.269 0.000 2.699 553 D HA -0.152 4.482 4.640 -0.010 0.000 0.239 553 D C -0.762 175.544 176.300 0.010 0.000 1.136 553 D CA 0.788 54.728 54.000 -0.099 0.000 0.668 553 D CB -1.414 39.464 40.800 0.130 0.000 1.060 553 D HN 0.641 nan 8.370 nan 0.000 0.429 554 K N 0.557 120.830 120.400 -0.212 0.000 2.376 554 K HA 0.463 4.777 4.320 -0.010 0.000 0.257 554 K C -0.579 175.999 176.600 -0.037 0.000 0.939 554 K CA -0.762 55.510 56.287 -0.025 0.000 0.809 554 K CB 1.107 33.577 32.500 -0.050 0.000 1.121 554 K HN 0.064 nan 8.250 nan 0.000 0.425 555 W N 2.596 124.012 121.300 0.194 0.000 2.438 555 W HA 0.426 5.080 4.660 -0.011 0.000 0.324 555 W C -0.048 176.524 176.519 0.089 0.000 1.119 555 W CA -0.592 56.859 57.345 0.178 0.000 1.221 555 W CB 1.549 31.113 29.460 0.173 0.000 1.253 555 W HN 0.247 nan 8.180 nan 0.000 0.555 556 V N 0.257 120.384 119.914 0.354 0.000 2.876 556 V HA 0.916 5.030 4.120 -0.010 0.000 0.312 556 V C -0.524 175.709 176.094 0.232 0.000 1.085 556 V CA -1.611 60.825 62.300 0.225 0.000 0.945 556 V CB 1.172 33.069 31.823 0.123 0.000 1.017 556 V HN 0.688 nan 8.190 nan 0.000 0.428 557 A N 2.743 125.657 122.820 0.157 0.000 2.274 557 A HA 0.607 4.921 4.320 -0.010 0.000 0.309 557 A C 0.084 177.718 177.584 0.084 0.000 1.226 557 A CA -0.449 51.663 52.037 0.126 0.000 0.853 557 A CB 0.343 19.398 19.000 0.091 0.000 1.146 557 A HN 0.941 nan 8.150 nan 0.000 0.518 558 N N 2.202 120.964 118.700 0.104 0.000 2.469 558 N HA 0.050 4.784 4.740 -0.010 0.000 0.239 558 N C 1.181 176.712 175.510 0.036 0.000 1.053 558 N CA 0.503 53.587 53.050 0.056 0.000 0.937 558 N CB 0.961 39.489 38.487 0.067 0.000 1.163 558 N HN 0.626 nan 8.380 nan 0.000 0.509 559 S N 3.082 118.736 115.700 -0.076 0.000 2.507 559 S HA -0.012 4.452 4.470 -0.010 0.000 0.235 559 S C 1.080 175.613 174.600 -0.111 0.000 0.988 559 S CA 0.671 58.714 58.200 -0.261 0.000 0.944 559 S CB 0.067 63.140 63.200 -0.212 0.000 0.762 559 S HN 0.380 nan 8.310 nan 0.000 0.526 560 K N 0.884 121.298 120.400 0.024 0.000 2.367 560 K HA 0.349 4.663 4.320 -0.010 0.000 0.194 560 K C -0.249 176.465 176.600 0.190 0.000 1.027 560 K CA 0.127 56.463 56.287 0.082 0.000 1.075 560 K CB 0.611 33.112 32.500 0.002 0.000 0.845 560 K HN 0.342 nan 8.250 nan 0.000 0.529 561 V N 2.882 122.966 119.914 0.283 0.000 2.409 561 V HA 0.286 4.400 4.120 -0.010 0.000 0.290 561 V C 0.173 176.480 176.094 0.355 0.000 1.017 561 V CA -0.976 61.533 62.300 0.349 0.000 0.841 561 V CB 1.803 33.834 31.823 0.346 0.000 1.003 561 V HN 0.057 nan 8.190 nan 0.000 0.426 562 R N 2.504 123.135 120.500 0.217 0.000 2.594 562 R HA 0.572 4.906 4.340 -0.010 0.000 0.272 562 R C 0.465 176.806 176.300 0.070 0.000 1.074 562 R CA -0.013 56.020 56.100 -0.112 0.000 1.105 562 R CB 1.224 31.407 30.300 -0.195 0.000 1.008 562 R HN 0.825 nan 8.270 nan 0.000 0.472 563 A N 2.861 125.638 122.820 -0.071 0.000 2.332 563 A HA 0.171 4.485 4.320 -0.010 0.000 0.258 563 A C -0.328 177.203 177.584 -0.088 0.000 1.087 563 A CA -0.371 51.677 52.037 0.018 0.000 0.802 563 A CB 0.201 19.157 19.000 -0.073 0.000 1.042 563 A HN 0.607 nan 8.150 nan 0.000 0.489 564 F N 2.336 122.152 119.950 -0.223 0.000 2.538 564 F HA 0.321 4.842 4.527 -0.010 0.000 0.371 564 F C -1.078 174.590 175.800 -0.220 0.000 1.087 564 F CA -1.497 56.283 58.000 -0.367 0.000 1.250 564 F CB 1.059 39.915 39.000 -0.239 0.000 1.110 564 F HN 0.380 nan 8.300 nan 0.000 0.570 565 P HA -0.021 nan 4.420 nan 0.000 0.240 565 P C -0.180 176.932 177.300 -0.314 0.000 1.190 565 P CA 0.639 63.496 63.100 -0.406 0.000 0.781 565 P CB 0.262 31.706 31.700 -0.427 0.000 0.931 566 V N 2.466 122.130 119.914 -0.417 0.000 2.322 566 V HA 0.052 4.166 4.120 -0.010 0.000 0.258 566 V C 2.029 178.181 176.094 0.097 0.000 1.074 566 V CA 0.467 62.697 62.300 -0.117 0.000 0.909 566 V CB -0.155 31.640 31.823 -0.047 0.000 1.090 566 V HN 0.181 nan 8.190 nan 0.000 0.486 567 T N -0.128 114.458 114.554 0.055 0.000 2.995 567 T HA -0.106 4.238 4.350 -0.010 0.000 0.269 567 T C 1.447 176.215 174.700 0.114 0.000 1.091 567 T CA 1.084 63.252 62.100 0.113 0.000 1.128 567 T CB -0.105 68.852 68.868 0.148 0.000 0.891 567 T HN 0.680 nan 8.240 nan 0.000 0.492 568 S N 1.016 116.758 115.700 0.070 0.000 2.618 568 S HA 0.278 4.742 4.470 -0.010 0.000 0.242 568 S C 1.024 175.689 174.600 0.109 0.000 0.972 568 S CA -0.582 57.658 58.200 0.068 0.000 1.004 568 S CB -1.878 61.329 63.200 0.011 0.000 0.778 568 S HN 0.786 nan 8.310 nan 0.000 0.459 569 C N 1.006 120.403 119.300 0.162 0.000 2.649 569 C HA 0.630 5.084 4.460 -0.010 0.000 0.377 569 C C 0.615 175.704 174.990 0.166 0.000 1.321 569 C CA -1.417 57.717 59.018 0.193 0.000 2.368 569 C CB -0.922 26.967 27.740 0.248 0.000 2.597 569 C HN 0.564 nan 8.230 nan 0.000 0.678 570 L N 2.021 123.366 121.223 0.203 0.000 2.375 570 L HA 0.620 4.954 4.340 -0.010 0.000 0.271 570 L C 0.191 177.205 176.870 0.241 0.000 1.107 570 L CA -0.183 54.789 54.840 0.221 0.000 0.806 570 L CB 0.819 43.026 42.059 0.246 0.000 1.146 570 L HN 0.779 nan 8.230 nan 0.000 0.447 571 I N 2.608 123.305 120.570 0.211 0.000 2.619 571 I HA 0.621 4.785 4.170 -0.010 0.000 0.292 571 I C -1.005 175.242 176.117 0.217 0.000 1.100 571 I CA -0.268 61.140 61.300 0.180 0.000 1.043 571 I CB 1.730 39.800 38.000 0.117 0.000 1.239 571 I HN 0.923 nan 8.210 nan 0.000 0.420 572 C N 4.556 123.992 119.300 0.226 0.000 3.311 572 C HA 0.700 5.154 4.460 -0.010 0.000 0.325 572 C C -1.036 174.051 174.990 0.161 0.000 1.352 572 C CA -0.796 58.360 59.018 0.230 0.000 1.308 572 C CB 0.747 28.677 27.740 0.316 0.000 1.619 572 C HN 0.490 nan 8.230 nan 0.000 0.469 573 V N 2.472 122.461 119.914 0.125 0.000 2.465 573 V HA 0.601 4.715 4.120 -0.010 0.000 0.279 573 V C 0.533 176.523 176.094 -0.173 0.000 1.045 573 V CA 0.030 62.344 62.300 0.023 0.000 0.938 573 V CB 1.097 32.931 31.823 0.017 0.000 0.986 573 V HN 1.161 nan 8.190 nan 0.000 0.467 574 V N 1.237 120.965 119.914 -0.309 0.000 2.667 574 V HA 0.689 4.803 4.120 -0.010 0.000 0.308 574 V C -0.599 175.220 176.094 -0.458 0.000 1.048 574 V CA -0.740 61.012 62.300 -0.913 0.000 0.928 574 V CB 2.031 33.543 31.823 -0.519 0.000 1.004 574 V HN 0.733 nan 8.190 nan 0.000 0.444 575 D N 2.786 122.880 120.400 -0.509 0.000 2.274 575 D HA 0.369 5.003 4.640 -0.010 0.000 0.239 575 D C 1.088 177.320 176.300 -0.114 0.000 1.104 575 D CA 0.281 54.191 54.000 -0.151 0.000 0.840 575 D CB 2.053 42.880 40.800 0.046 0.000 1.100 575 D HN 0.958 nan 8.370 nan 0.000 0.477 576 T N -0.167 114.274 114.554 -0.189 0.000 3.144 576 T HA 0.098 4.442 4.350 -0.010 0.000 0.249 576 T C 1.370 175.989 174.700 -0.135 0.000 1.089 576 T CA -0.458 61.548 62.100 -0.156 0.000 0.989 576 T CB -1.168 67.553 68.868 -0.245 0.000 0.992 576 T HN 0.481 nan 8.240 nan 0.000 0.540 577 C N 0.000 119.208 119.300 -0.153 0.000 2.653 577 C HA 0.000 4.454 4.460 -0.010 0.000 0.325 577 C CA 0.000 58.920 59.018 -0.163 0.000 1.963 577 C CB 0.000 27.599 27.740 -0.236 0.000 2.134 577 C HN 0.000 nan 8.230 nan 0.000 0.568