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 1w15_1_A DATA FIRST_RESID 288 DATA SEQUENCE RGELLVSLCY QSTTNTLTVV VLKARHLPXX XXXXLSDPYV KVNLYHAKKR DATA SEQUENCE ISKKKTHVKK CTPNAVFNEL FVFDIPCESL EEISVEFLVL DSERGSRNEV DATA SEQUENCE IGRLVLGATA EGSGGGHWKE ICDFPRRQIA KWHMLCDG 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 288 R HA 0.000 nan 4.340 nan 0.000 0.208 288 R C 0.000 176.351 176.300 0.085 0.000 0.893 288 R CA 0.000 56.135 56.100 0.058 0.000 0.921 288 R CB 0.000 30.331 30.300 0.052 0.000 0.687 289 G N 1.704 110.563 108.800 0.098 0.000 2.698 289 G HA2 -0.222 3.739 3.960 0.001 0.000 0.225 289 G HA3 -0.222 3.739 3.960 0.001 0.000 0.225 289 G C -0.927 174.065 174.900 0.152 0.000 1.345 289 G CA -0.435 44.749 45.100 0.141 0.000 0.871 289 G HN 0.121 nan 8.290 nan 0.000 0.540 290 E N -1.437 118.876 120.200 0.190 0.000 2.393 290 E HA 0.673 5.024 4.350 0.001 0.000 0.273 290 E C -1.238 175.632 176.600 0.450 0.000 0.918 290 E CA -0.926 55.641 56.400 0.279 0.000 0.773 290 E CB 2.627 32.436 29.700 0.181 0.000 1.275 290 E HN 0.688 nan 8.360 nan 0.000 0.451 291 L N 2.420 123.936 121.223 0.488 0.000 2.438 291 L HA 0.442 4.782 4.340 0.001 0.000 0.270 291 L C -1.981 174.945 176.870 0.092 0.000 0.972 291 L CA -0.778 54.236 54.840 0.290 0.000 0.831 291 L CB 1.701 43.818 42.059 0.096 0.000 1.273 291 L HN 0.463 nan 8.230 nan 0.000 0.405 292 L N 6.968 127.961 121.223 -0.383 0.000 2.272 292 L HA 0.829 5.169 4.340 0.001 0.000 0.289 292 L C -0.889 175.757 176.870 -0.374 0.000 1.032 292 L CA -0.294 54.056 54.840 -0.816 0.000 0.810 292 L CB 1.449 42.457 42.059 -1.751 0.000 1.205 292 L HN 0.506 nan 8.230 nan 0.000 0.422 293 V N 1.596 121.385 119.914 -0.208 0.000 3.007 293 V HA 0.865 4.986 4.120 0.001 0.000 0.311 293 V C -0.631 175.508 176.094 0.075 0.000 1.120 293 V CA -0.514 61.725 62.300 -0.101 0.000 0.980 293 V CB 1.654 33.289 31.823 -0.313 0.000 1.033 293 V HN 0.819 nan 8.190 nan 0.000 0.429 294 S N 2.440 118.201 115.700 0.103 0.000 2.521 294 S HA 0.925 5.396 4.470 0.001 0.000 0.295 294 S C -1.263 173.446 174.600 0.181 0.000 1.098 294 S CA -0.477 57.816 58.200 0.155 0.000 0.999 294 S CB 1.232 64.472 63.200 0.067 0.000 1.034 294 S HN 0.780 nan 8.310 nan 0.000 0.483 295 L N 2.745 124.084 121.223 0.194 0.000 2.371 295 L HA 0.740 5.080 4.340 0.001 0.000 0.262 295 L C -0.896 176.054 176.870 0.134 0.000 1.006 295 L CA -0.468 54.468 54.840 0.161 0.000 0.818 295 L CB 2.098 44.222 42.059 0.109 0.000 1.354 295 L HN 0.804 nan 8.230 nan 0.000 0.415 296 C N 1.772 121.149 119.300 0.129 0.000 2.516 296 C HA 0.532 4.993 4.460 0.001 0.000 0.338 296 C C -1.335 173.748 174.990 0.156 0.000 1.132 296 C CA -0.695 58.393 59.018 0.117 0.000 1.310 296 C CB 0.615 28.408 27.740 0.089 0.000 1.898 296 C HN 0.674 nan 8.230 nan 0.000 0.452 297 Y N 5.483 125.767 120.300 -0.026 0.000 2.404 297 Y HA 0.426 4.976 4.550 0.001 0.000 0.344 297 Y C 0.397 176.285 175.900 -0.020 0.000 0.970 297 Y CA -0.203 57.867 58.100 -0.049 0.000 1.180 297 Y CB 0.830 39.211 38.460 -0.131 0.000 1.138 297 Y HN 0.709 nan 8.280 nan 0.000 0.510 298 Q N 4.688 124.385 119.800 -0.171 0.000 2.837 298 Q HA 0.085 4.426 4.340 0.001 0.000 0.235 298 Q C 1.364 177.015 176.000 -0.580 0.000 1.348 298 Q CA 0.332 55.978 55.803 -0.261 0.000 0.990 298 Q CB 0.306 28.994 28.738 -0.083 0.000 1.570 298 Q HN 0.916 nan 8.270 nan 0.000 0.575 299 S N 0.650 115.812 115.700 -0.896 0.000 2.383 299 S HA -0.216 4.255 4.470 0.001 0.000 0.229 299 S C 1.973 176.335 174.600 -0.397 0.000 1.030 299 S CA 1.908 59.510 58.200 -0.997 0.000 1.002 299 S CB -0.525 62.282 63.200 -0.655 0.000 0.829 299 S HN 0.680 nan 8.310 nan 0.000 0.467 300 T N -0.733 113.672 114.554 -0.250 0.000 3.055 300 T HA 0.035 4.385 4.350 0.001 0.000 0.265 300 T C 1.569 176.212 174.700 -0.094 0.000 1.111 300 T CA 1.239 63.262 62.100 -0.130 0.000 1.118 300 T CB -0.680 68.133 68.868 -0.092 0.000 0.909 300 T HN 0.685 nan 8.240 nan 0.000 0.501 301 T N -0.928 113.561 114.554 -0.109 0.000 3.084 301 T HA 0.228 4.578 4.350 0.001 0.000 0.270 301 T C 0.339 175.030 174.700 -0.016 0.000 1.008 301 T CA -0.527 61.543 62.100 -0.050 0.000 0.900 301 T CB -0.348 68.498 68.868 -0.036 0.000 1.084 301 T HN 0.333 nan 8.240 nan 0.000 0.538 302 N N 2.454 121.144 118.700 -0.018 0.000 2.725 302 N HA -0.137 4.603 4.740 0.001 0.000 0.251 302 N C -0.273 175.311 175.510 0.123 0.000 1.031 302 N CA 1.575 54.682 53.050 0.096 0.000 0.720 302 N CB -1.965 36.567 38.487 0.076 0.000 0.930 302 N HN 0.900 nan 8.380 nan 0.000 0.543 303 T N -2.701 111.925 114.554 0.120 0.000 2.916 303 T HA 0.733 5.084 4.350 0.001 0.000 0.292 303 T C -0.302 174.539 174.700 0.236 0.000 1.055 303 T CA -1.053 61.141 62.100 0.156 0.000 1.009 303 T CB 2.814 71.740 68.868 0.097 0.000 1.118 303 T HN 0.149 nan 8.240 nan 0.000 0.497 304 L N 1.155 122.539 121.223 0.268 0.000 2.406 304 L HA 0.647 4.987 4.340 0.001 0.000 0.272 304 L C -0.451 176.592 176.870 0.289 0.000 0.980 304 L CA -0.090 54.927 54.840 0.294 0.000 0.831 304 L CB 2.147 44.377 42.059 0.286 0.000 1.253 304 L HN 0.910 nan 8.230 nan 0.000 0.406 305 T N 4.079 118.762 114.554 0.216 0.000 2.882 305 T HA 0.683 5.033 4.350 0.001 0.000 0.287 305 T C -0.766 174.081 174.700 0.245 0.000 0.992 305 T CA -0.246 61.964 62.100 0.183 0.000 1.076 305 T CB 1.200 70.132 68.868 0.106 0.000 0.961 305 T HN 0.394 nan 8.240 nan 0.000 0.490 306 V N 3.898 123.983 119.914 0.284 0.000 2.577 306 V HA 0.453 4.574 4.120 0.001 0.000 0.303 306 V C -0.547 175.720 176.094 0.289 0.000 1.042 306 V CA -0.809 61.713 62.300 0.370 0.000 0.872 306 V CB 2.089 34.260 31.823 0.580 0.000 0.998 306 V HN 0.687 nan 8.190 nan 0.000 0.423 307 V N 5.212 125.256 119.914 0.217 0.000 2.384 307 V HA 0.439 4.559 4.120 0.001 0.000 0.287 307 V C -0.110 176.073 176.094 0.149 0.000 1.020 307 V CA -0.730 61.634 62.300 0.106 0.000 0.850 307 V CB 1.881 33.725 31.823 0.035 0.000 0.987 307 V HN 0.594 nan 8.190 nan 0.000 0.436 308 V N 6.844 126.856 119.914 0.164 0.000 2.368 308 V HA 0.282 4.402 4.120 0.001 0.000 0.266 308 V C 0.689 176.865 176.094 0.137 0.000 1.045 308 V CA 0.125 62.519 62.300 0.158 0.000 0.899 308 V CB 0.982 32.931 31.823 0.210 0.000 1.006 308 V HN 0.754 nan 8.190 nan 0.000 0.470 309 L N 3.997 125.261 121.223 0.068 0.000 2.276 309 L HA 0.336 4.677 4.340 0.001 0.000 0.194 309 L C 0.654 177.596 176.870 0.121 0.000 1.099 309 L CA 0.858 55.717 54.840 0.032 0.000 0.800 309 L CB 0.130 42.120 42.059 -0.116 0.000 0.994 309 L HN 0.533 nan 8.230 nan 0.000 0.475 310 K N -1.163 119.282 120.400 0.075 0.000 2.575 310 K HA 0.705 5.025 4.320 0.001 0.000 0.279 310 K C -1.438 175.309 176.600 0.246 0.000 0.969 310 K CA -0.677 55.690 56.287 0.134 0.000 0.868 310 K CB 2.292 34.831 32.500 0.065 0.000 1.457 310 K HN 0.005 nan 8.250 nan 0.000 0.426 311 A N 1.550 124.570 122.820 0.333 0.000 2.384 311 A HA 0.867 5.188 4.320 0.001 0.000 0.312 311 A C -0.930 176.815 177.584 0.270 0.000 1.113 311 A CA -0.780 51.487 52.037 0.383 0.000 0.779 311 A CB 1.267 20.504 19.000 0.394 0.000 1.307 311 A HN 0.864 nan 8.150 nan 0.000 0.436 312 R N 0.169 120.781 120.500 0.187 0.000 2.764 312 R HA 0.565 4.906 4.340 0.001 0.000 0.270 312 R C -0.965 175.258 176.300 -0.128 0.000 1.014 312 R CA -0.684 55.343 56.100 -0.120 0.000 0.904 312 R CB 0.553 30.593 30.300 -0.434 0.000 1.236 312 R HN 0.800 nan 8.270 nan 0.000 0.466 313 H N 0.049 119.122 119.070 0.005 0.000 2.791 313 H HA -0.130 4.426 4.556 0.001 0.000 0.302 313 H C -0.414 174.928 175.328 0.024 0.000 1.198 313 H CA 0.802 56.847 56.048 -0.006 0.000 1.145 313 H CB -1.591 28.145 29.762 -0.043 0.000 1.385 313 H HN 0.434 nan 8.280 nan 0.000 0.409 314 L N 1.378 122.671 121.223 0.117 0.000 2.453 314 L HA 0.131 4.471 4.340 0.001 0.000 0.272 314 L C -0.866 176.055 176.870 0.085 0.000 1.182 314 L CA -1.484 53.418 54.840 0.103 0.000 0.858 314 L CB 0.122 42.241 42.059 0.101 0.000 1.120 314 L HN -0.058 nan 8.230 nan 0.000 0.474 323 S N -1.099 114.638 115.700 0.062 0.000 2.669 323 S HA 0.511 4.982 4.470 0.001 0.000 0.270 323 S C -0.750 173.907 174.600 0.095 0.000 1.225 323 S CA -0.745 57.502 58.200 0.078 0.000 0.991 323 S CB 1.402 64.651 63.200 0.082 0.000 0.987 323 S HN 0.542 nan 8.310 nan 0.000 0.552 324 D N 2.599 123.073 120.400 0.123 0.000 2.483 324 D HA 0.340 4.980 4.640 0.001 0.000 0.281 324 D C -2.554 173.889 176.300 0.237 0.000 1.174 324 D CA -1.180 52.913 54.000 0.156 0.000 0.938 324 D CB 1.047 41.933 40.800 0.142 0.000 1.002 324 D HN 0.406 nan 8.370 nan 0.000 0.501 325 P HA 0.129 nan 4.420 nan 0.000 0.275 325 P C -0.807 176.807 177.300 0.523 0.000 1.227 325 P CA -0.187 63.107 63.100 0.324 0.000 0.781 325 P CB 0.579 32.490 31.700 0.352 0.000 0.906 326 Y N -0.043 120.387 120.300 0.216 0.000 2.669 326 Y HA 0.764 5.314 4.550 0.001 0.000 0.335 326 Y C -1.461 174.360 175.900 -0.132 0.000 1.116 326 Y CA -1.648 56.505 58.100 0.090 0.000 1.081 326 Y CB 0.646 39.162 38.460 0.092 0.000 1.297 326 Y HN 0.088 nan 8.280 nan 0.000 0.484 327 V N 1.708 121.473 119.914 -0.248 0.000 2.588 327 V HA 0.471 4.591 4.120 0.001 0.000 0.304 327 V C -0.753 175.310 176.094 -0.052 0.000 1.042 327 V CA -1.029 61.115 62.300 -0.259 0.000 0.877 327 V CB 1.582 33.201 31.823 -0.339 0.000 0.996 327 V HN 0.778 nan 8.190 nan 0.000 0.425 328 K N 3.175 123.528 120.400 -0.078 0.000 2.182 328 K HA 0.780 5.100 4.320 0.001 0.000 0.262 328 K C -1.439 175.102 176.600 -0.099 0.000 0.957 328 K CA -0.452 55.805 56.287 -0.050 0.000 0.842 328 K CB 1.872 34.354 32.500 -0.031 0.000 1.099 328 K HN 0.478 nan 8.250 nan 0.000 0.438 329 V N 4.518 124.322 119.914 -0.184 0.000 2.407 329 V HA 0.353 4.473 4.120 0.001 0.000 0.291 329 V C -0.879 175.052 176.094 -0.272 0.000 1.018 329 V CA -1.093 61.033 62.300 -0.289 0.000 0.842 329 V CB 1.431 33.104 31.823 -0.251 0.000 0.996 329 V HN 0.791 nan 8.190 nan 0.000 0.426 330 N N 3.572 122.059 118.700 -0.355 0.000 2.362 330 N HA 0.638 5.379 4.740 0.001 0.000 0.298 330 N C -1.052 174.065 175.510 -0.655 0.000 1.048 330 N CA -0.479 52.299 53.050 -0.452 0.000 0.858 330 N CB 2.725 40.962 38.487 -0.417 0.000 1.218 330 N HN 0.569 nan 8.380 nan 0.000 0.488 331 L N 2.684 123.438 121.223 -0.782 0.000 2.322 331 L HA 0.497 4.838 4.340 0.001 0.000 0.281 331 L C -1.554 174.889 176.870 -0.712 0.000 1.014 331 L CA -0.497 53.873 54.840 -0.783 0.000 0.815 331 L CB 0.591 42.060 42.059 -0.982 0.000 1.247 331 L HN 0.398 nan 8.230 nan 0.000 0.421 332 Y N 3.309 123.453 120.300 -0.260 0.000 2.393 332 Y HA 0.389 4.939 4.550 0.001 0.000 0.341 332 Y C -0.449 175.417 175.900 -0.057 0.000 0.988 332 Y CA -0.469 57.544 58.100 -0.145 0.000 1.078 332 Y CB 1.524 39.889 38.460 -0.160 0.000 1.203 332 Y HN 0.575 nan 8.280 nan 0.000 0.453 333 H N 2.961 122.048 119.070 0.027 0.000 2.623 333 H HA 0.536 5.092 4.556 0.001 0.000 0.299 333 H C 0.499 175.839 175.328 0.020 0.000 1.052 333 H CA 0.073 56.126 56.048 0.009 0.000 1.231 333 H CB 0.453 30.211 29.762 -0.006 0.000 1.389 333 H HN 1.039 nan 8.280 nan 0.000 0.469 334 A N 4.627 127.516 122.820 0.115 0.000 5.218 334 A HA -0.344 3.976 4.320 0.001 0.000 0.318 334 A C 0.732 178.306 177.584 -0.017 0.000 1.887 334 A CA 1.761 53.788 52.037 -0.017 0.000 0.712 334 A CB -1.077 17.851 19.000 -0.122 0.000 1.343 334 A HN 0.756 nan 8.150 nan 0.000 0.377 335 K N 0.298 120.677 120.400 -0.035 0.000 2.414 335 K HA 0.216 4.537 4.320 0.001 0.000 0.204 335 K C 0.252 176.898 176.600 0.077 0.000 1.026 335 K CA 0.485 56.746 56.287 -0.043 0.000 1.108 335 K CB 0.455 32.902 32.500 -0.087 0.000 0.855 335 K HN 0.505 nan 8.250 nan 0.000 0.517 336 K N 1.872 122.340 120.400 0.115 0.000 2.213 336 K HA 0.191 4.512 4.320 0.001 0.000 0.270 336 K C -0.587 176.105 176.600 0.153 0.000 1.002 336 K CA -0.646 55.709 56.287 0.114 0.000 0.868 336 K CB 1.029 33.543 32.500 0.024 0.000 1.093 336 K HN -0.100 nan 8.250 nan 0.000 0.454 337 R N 5.152 125.694 120.500 0.070 0.000 2.421 337 R HA 0.065 4.406 4.340 0.001 0.000 0.305 337 R C 0.902 177.092 176.300 -0.184 0.000 1.039 337 R CA 0.167 56.085 56.100 -0.304 0.000 1.003 337 R CB 0.153 30.231 30.300 -0.370 0.000 0.959 337 R HN 0.827 nan 8.270 nan 0.000 0.427 338 I N -0.418 120.027 120.570 -0.207 0.000 4.070 338 I HA 0.316 4.486 4.170 0.001 0.000 0.328 338 I C 0.167 176.229 176.117 -0.092 0.000 1.298 338 I CA -0.300 60.942 61.300 -0.097 0.000 1.173 338 I CB 0.796 38.779 38.000 -0.030 0.000 1.051 338 I HN 0.327 nan 8.210 nan 0.000 0.409 339 S N 1.156 116.762 115.700 -0.157 0.000 2.567 339 S HA 0.609 5.080 4.470 0.001 0.000 0.270 339 S C -1.673 172.883 174.600 -0.074 0.000 1.152 339 S CA -0.798 57.384 58.200 -0.031 0.000 0.835 339 S CB 1.631 64.944 63.200 0.189 0.000 1.115 339 S HN 0.468 nan 8.310 nan 0.000 0.459 340 K N 1.703 122.096 120.400 -0.012 0.000 2.532 340 K HA 0.755 5.076 4.320 0.001 0.000 0.265 340 K C -1.654 174.867 176.600 -0.133 0.000 0.948 340 K CA -1.151 55.087 56.287 -0.081 0.000 0.842 340 K CB 1.725 34.149 32.500 -0.128 0.000 1.392 340 K HN 0.381 nan 8.250 nan 0.000 0.436 341 K N 1.450 121.689 120.400 -0.270 0.000 2.509 341 K HA 0.456 4.776 4.320 0.001 0.000 0.266 341 K C -1.420 174.901 176.600 -0.465 0.000 0.987 341 K CA -0.888 55.060 56.287 -0.566 0.000 0.868 341 K CB 2.493 34.164 32.500 -1.383 0.000 1.421 341 K HN 0.867 nan 8.250 nan 0.000 0.444 342 K N -1.276 118.905 120.400 -0.365 0.000 2.532 342 K HA 0.414 4.734 4.320 0.001 0.000 0.265 342 K C -0.353 176.320 176.600 0.121 0.000 0.948 342 K CA -0.675 55.559 56.287 -0.089 0.000 0.842 342 K CB 1.617 34.133 32.500 0.028 0.000 1.392 342 K HN 0.621 nan 8.250 nan 0.000 0.436 343 T N -1.413 113.281 114.554 0.234 0.000 2.824 343 T HA 0.251 4.601 4.350 0.001 0.000 0.277 343 T C 0.373 175.164 174.700 0.152 0.000 0.975 343 T CA -0.557 61.714 62.100 0.285 0.000 0.966 343 T CB 0.384 69.374 68.868 0.205 0.000 1.054 343 T HN 0.528 nan 8.240 nan 0.000 0.533 344 H N -0.629 118.583 119.070 0.236 0.000 2.671 344 H HA 0.353 4.910 4.556 0.001 0.000 0.372 344 H C 0.329 175.831 175.328 0.289 0.000 1.227 344 H CA -0.096 56.064 56.048 0.187 0.000 1.426 344 H CB 1.222 31.079 29.762 0.158 0.000 1.480 344 H HN 0.586 nan 8.280 nan 0.000 0.611 345 V N 1.612 121.720 119.914 0.325 0.000 2.539 345 V HA 0.260 4.380 4.120 0.001 0.000 0.292 345 V C -0.380 175.886 176.094 0.287 0.000 1.045 345 V CA -0.831 61.681 62.300 0.353 0.000 0.945 345 V CB 1.241 33.193 31.823 0.215 0.000 0.993 345 V HN 0.485 nan 8.190 nan 0.000 0.464 346 K N 4.969 125.545 120.400 0.292 0.000 2.183 346 K HA 0.471 4.791 4.320 0.001 0.000 0.274 346 K C -0.499 176.167 176.600 0.109 0.000 1.009 346 K CA -0.319 56.037 56.287 0.114 0.000 0.888 346 K CB 1.541 34.007 32.500 -0.057 0.000 1.078 346 K HN 0.736 nan 8.250 nan 0.000 0.459 347 K N 0.538 120.980 120.400 0.070 0.000 2.234 347 K HA 0.105 4.426 4.320 0.001 0.000 0.282 347 K C -0.033 176.597 176.600 0.049 0.000 1.039 347 K CA -0.290 56.037 56.287 0.067 0.000 0.928 347 K CB 0.727 33.258 32.500 0.051 0.000 1.039 347 K HN 0.737 nan 8.250 nan 0.000 0.470 348 C N 2.833 122.168 119.300 0.058 0.000 3.268 348 C HA -0.165 4.295 4.460 0.001 0.000 0.277 348 C C -0.148 174.863 174.990 0.035 0.000 1.259 348 C CA 1.131 60.177 59.018 0.046 0.000 2.353 348 C CB -2.353 25.409 27.740 0.036 0.000 1.482 348 C HN 0.881 nan 8.230 nan 0.000 0.513 349 T N 4.399 118.977 114.554 0.040 0.000 3.159 349 T HA 0.602 4.953 4.350 0.001 0.000 0.343 349 T C -2.001 172.722 174.700 0.037 0.000 1.364 349 T CA -0.104 62.012 62.100 0.026 0.000 1.102 349 T CB 1.877 70.746 68.868 0.001 0.000 1.263 349 T HN 0.205 nan 8.240 nan 0.000 0.477 350 P HA 0.224 nan 4.420 nan 0.000 0.255 350 P C -0.513 176.802 177.300 0.024 0.000 1.248 350 P CA 0.049 63.175 63.100 0.043 0.000 0.807 350 P CB 0.087 31.815 31.700 0.047 0.000 1.150 351 N N 0.370 119.068 118.700 -0.003 0.000 2.397 351 N HA 0.534 5.275 4.740 0.001 0.000 0.291 351 N C -1.357 174.110 175.510 -0.072 0.000 1.065 351 N CA -0.562 52.471 53.050 -0.029 0.000 0.884 351 N CB 2.835 41.287 38.487 -0.059 0.000 1.551 351 N HN -0.139 nan 8.380 nan 0.000 0.487 352 A N 1.454 124.193 122.820 -0.134 0.000 2.437 352 A HA 0.511 4.832 4.320 0.001 0.000 0.293 352 A C -0.844 176.444 177.584 -0.494 0.000 1.038 352 A CA -0.594 51.219 52.037 -0.373 0.000 0.708 352 A CB 1.339 20.000 19.000 -0.566 0.000 1.251 352 A HN 0.354 nan 8.150 nan 0.000 0.409 353 V N 3.480 123.150 119.914 -0.406 0.000 2.364 353 V HA 0.308 4.428 4.120 0.001 0.000 0.272 353 V C 0.289 176.160 176.094 -0.372 0.000 1.036 353 V CA 0.272 62.406 62.300 -0.278 0.000 0.880 353 V CB 0.221 31.968 31.823 -0.126 0.000 0.991 353 V HN 0.898 nan 8.190 nan 0.000 0.460 354 F N 1.391 121.365 119.950 0.040 0.000 2.343 354 F HA 0.212 4.740 4.527 0.001 0.000 0.286 354 F C 1.428 177.239 175.800 0.018 0.000 1.057 354 F CA -0.203 57.833 58.000 0.060 0.000 1.365 354 F CB -0.109 38.951 39.000 0.100 0.000 1.114 354 F HN 0.515 nan 8.300 nan 0.000 0.545 355 N N 2.096 120.900 118.700 0.175 0.000 2.688 355 N HA -0.212 4.529 4.740 0.001 0.000 0.258 355 N C -0.863 174.650 175.510 0.005 0.000 1.016 355 N CA 0.638 53.721 53.050 0.055 0.000 0.747 355 N CB -1.345 37.149 38.487 0.011 0.000 0.895 355 N HN 0.489 nan 8.380 nan 0.000 0.543 356 E N 0.319 120.501 120.200 -0.031 0.000 2.155 356 E HA 0.328 4.679 4.350 0.001 0.000 0.264 356 E C -0.132 176.155 176.600 -0.521 0.000 0.886 356 E CA -0.688 55.547 56.400 -0.276 0.000 0.752 356 E CB 1.998 31.541 29.700 -0.262 0.000 1.133 356 E HN 0.256 nan 8.360 nan 0.000 0.414 357 L N 4.017 124.940 121.223 -0.500 0.000 2.289 357 L HA 0.494 4.835 4.340 0.001 0.000 0.285 357 L C -1.413 175.075 176.870 -0.636 0.000 1.049 357 L CA -0.397 54.198 54.840 -0.408 0.000 0.804 357 L CB 0.312 42.265 42.059 -0.176 0.000 1.195 357 L HN 0.365 nan 8.230 nan 0.000 0.428 358 F N 3.577 123.492 119.950 -0.059 0.000 2.546 358 F HA 0.586 5.114 4.527 0.001 0.000 0.320 358 F C -0.276 175.377 175.800 -0.245 0.000 1.076 358 F CA -0.838 57.034 58.000 -0.213 0.000 0.928 358 F CB 2.014 40.787 39.000 -0.378 0.000 1.189 358 F HN -0.001 nan 8.300 nan 0.000 0.465 359 V N 3.083 122.931 119.914 -0.110 0.000 2.384 359 V HA 0.411 4.531 4.120 0.001 0.000 0.287 359 V C -0.898 175.057 176.094 -0.232 0.000 1.020 359 V CA -0.771 61.474 62.300 -0.092 0.000 0.850 359 V CB 1.208 33.016 31.823 -0.025 0.000 0.987 359 V HN 0.470 nan 8.190 nan 0.000 0.436 360 F N 2.093 122.093 119.950 0.084 0.000 2.436 360 F HA 0.475 5.003 4.527 0.001 0.000 0.340 360 F C 0.590 176.415 175.800 0.043 0.000 1.113 360 F CA -0.882 57.144 58.000 0.043 0.000 1.022 360 F CB 1.275 40.291 39.000 0.027 0.000 1.128 360 F HN 0.422 nan 8.300 nan 0.000 0.466 361 D N 3.750 124.286 120.400 0.227 0.000 2.351 361 D HA 0.209 4.849 4.640 0.001 0.000 0.251 361 D C -0.108 176.263 176.300 0.118 0.000 1.137 361 D CA 0.235 54.319 54.000 0.140 0.000 0.879 361 D CB 1.272 42.126 40.800 0.090 0.000 1.181 361 D HN 0.114 nan 8.370 nan 0.000 0.448 362 I N 4.660 125.286 120.570 0.093 0.000 2.330 362 I HA 0.135 4.305 4.170 0.001 0.000 0.289 362 I C -1.575 174.542 176.117 0.000 0.000 1.001 362 I CA -2.326 58.994 61.300 0.034 0.000 1.193 362 I CB 1.388 39.441 38.000 0.089 0.000 1.345 362 I HN 0.101 nan 8.210 nan 0.000 0.461 363 P HA 0.097 nan 4.420 nan 0.000 0.255 363 P C -0.099 177.178 177.300 -0.039 0.000 1.301 363 P CA 0.228 63.311 63.100 -0.029 0.000 0.817 363 P CB 0.092 31.791 31.700 -0.001 0.000 1.259 364 C N -2.928 116.325 119.300 -0.078 0.000 3.259 364 C HA 0.538 4.998 4.460 0.001 0.000 0.328 364 C C 1.417 176.419 174.990 0.020 0.000 1.425 364 C CA -0.732 58.267 59.018 -0.031 0.000 1.465 364 C CB 1.774 29.462 27.740 -0.087 0.000 1.890 364 C HN -0.160 nan 8.230 nan 0.000 0.450 365 E N 0.825 121.052 120.200 0.046 0.000 2.502 365 E HA 0.132 4.483 4.350 0.001 0.000 0.194 365 E C 0.808 177.478 176.600 0.118 0.000 1.062 365 E CA 0.721 57.165 56.400 0.074 0.000 0.867 365 E CB 0.196 29.929 29.700 0.055 0.000 0.888 365 E HN 0.866 nan 8.360 nan 0.000 0.510 366 S N -1.334 114.418 115.700 0.087 0.000 2.688 366 S HA 0.334 4.804 4.470 0.001 0.000 0.275 366 S C -0.034 174.524 174.600 -0.070 0.000 1.175 366 S CA -0.728 57.515 58.200 0.072 0.000 0.818 366 S CB 0.682 63.916 63.200 0.057 0.000 1.157 366 S HN -0.071 nan 8.310 nan 0.000 0.482 367 L N 1.598 122.691 121.223 -0.216 0.000 2.611 367 L HA 0.318 4.659 4.340 0.001 0.000 0.229 367 L C 2.311 179.254 176.870 0.123 0.000 1.137 367 L CA 0.976 55.720 54.840 -0.160 0.000 0.901 367 L CB -1.474 40.272 42.059 -0.521 0.000 1.098 367 L HN 0.998 nan 8.230 nan 0.000 0.456 368 E N 0.198 120.444 120.200 0.078 0.000 2.070 368 E HA -0.264 4.087 4.350 0.001 0.000 0.197 368 E C 0.911 177.590 176.600 0.130 0.000 1.004 368 E CA 1.926 58.398 56.400 0.119 0.000 0.805 368 E CB -0.158 29.589 29.700 0.079 0.000 0.744 368 E HN 0.562 nan 8.360 nan 0.000 0.451 369 E N 0.025 120.301 120.200 0.127 0.000 2.501 369 E HA 0.166 4.517 4.350 0.001 0.000 0.200 369 E C -0.309 176.375 176.600 0.140 0.000 1.016 369 E CA -0.419 56.064 56.400 0.138 0.000 0.921 369 E CB 0.593 30.420 29.700 0.212 0.000 1.034 369 E HN 0.264 nan 8.360 nan 0.000 0.468 370 I N 1.735 122.369 120.570 0.106 0.000 2.385 370 I HA 0.181 4.351 4.170 0.001 0.000 0.294 370 I C 0.546 176.566 176.117 -0.160 0.000 0.988 370 I CA -0.258 61.071 61.300 0.048 0.000 1.265 370 I CB 1.289 39.359 38.000 0.117 0.000 1.388 370 I HN -0.063 nan 8.210 nan 0.000 0.480 371 S N 5.256 120.800 115.700 -0.259 0.000 2.627 371 S HA 0.833 5.303 4.470 0.001 0.000 0.283 371 S C -0.991 173.374 174.600 -0.392 0.000 1.127 371 S CA -0.712 57.156 58.200 -0.553 0.000 0.863 371 S CB 2.320 65.270 63.200 -0.416 0.000 1.121 371 S HN 0.224 nan 8.310 nan 0.000 0.479 372 V N 1.212 120.837 119.914 -0.481 0.000 2.588 372 V HA 0.610 4.731 4.120 0.001 0.000 0.304 372 V C -0.524 175.349 176.094 -0.369 0.000 1.042 372 V CA -0.516 61.523 62.300 -0.433 0.000 0.877 372 V CB 1.511 33.088 31.823 -0.410 0.000 0.996 372 V HN 1.020 nan 8.190 nan 0.000 0.425 373 E N 3.519 123.501 120.200 -0.363 0.000 2.176 373 E HA 0.589 4.940 4.350 0.001 0.000 0.267 373 E C -1.874 174.508 176.600 -0.364 0.000 0.893 373 E CA -0.540 55.745 56.400 -0.191 0.000 0.761 373 E CB 1.342 31.077 29.700 0.058 0.000 1.133 373 E HN 0.516 nan 8.360 nan 0.000 0.409 374 F N 4.241 124.162 119.950 -0.048 0.000 2.458 374 F HA 0.425 4.952 4.527 0.001 0.000 0.336 374 F C -0.336 175.432 175.800 -0.054 0.000 1.114 374 F CA -0.749 57.224 58.000 -0.046 0.000 0.987 374 F CB 1.138 40.118 39.000 -0.033 0.000 1.130 374 F HN 0.297 nan 8.300 nan 0.000 0.458 375 L N 4.278 125.548 121.223 0.078 0.000 2.349 375 L HA 0.582 4.922 4.340 0.001 0.000 0.278 375 L C -0.869 175.953 176.870 -0.081 0.000 0.996 375 L CA -0.871 53.964 54.840 -0.007 0.000 0.825 375 L CB 1.774 43.802 42.059 -0.053 0.000 1.243 375 L HN 0.279 nan 8.230 nan 0.000 0.412 376 V N 5.039 124.913 119.914 -0.066 0.000 2.385 376 V HA 0.428 4.548 4.120 0.001 0.000 0.269 376 V C 0.074 176.065 176.094 -0.172 0.000 1.043 376 V CA -0.234 61.998 62.300 -0.114 0.000 0.906 376 V CB 1.237 33.062 31.823 0.004 0.000 0.995 376 V HN 0.489 nan 8.190 nan 0.000 0.467 377 L N 3.705 124.704 121.223 -0.373 0.000 2.341 377 L HA 0.622 4.962 4.340 0.001 0.000 0.267 377 L C -0.500 176.236 176.870 -0.222 0.000 1.009 377 L CA -0.567 54.045 54.840 -0.381 0.000 0.819 377 L CB 2.144 43.764 42.059 -0.732 0.000 1.323 377 L HN 0.537 nan 8.230 nan 0.000 0.425 378 D N 0.570 120.960 120.400 -0.017 0.000 2.329 378 D HA 0.198 4.838 4.640 0.001 0.000 0.232 378 D C -0.408 176.026 176.300 0.223 0.000 1.088 378 D CA -0.106 53.960 54.000 0.110 0.000 0.835 378 D CB 1.548 42.397 40.800 0.081 0.000 1.078 378 D HN 0.339 nan 8.370 nan 0.000 0.495 379 S N 3.536 119.438 115.700 0.337 0.000 2.488 379 S HA 0.264 4.735 4.470 0.001 0.000 0.278 379 S C -0.297 174.394 174.600 0.153 0.000 1.259 379 S CA -0.349 58.025 58.200 0.289 0.000 1.061 379 S CB 0.354 63.684 63.200 0.217 0.000 0.910 379 S HN 0.487 nan 8.310 nan 0.000 0.491 380 E N 3.871 124.141 120.200 0.116 0.000 2.274 380 E HA 0.322 4.672 4.350 0.001 0.000 0.269 380 E C -0.897 175.736 176.600 0.056 0.000 0.891 380 E CA -0.503 55.943 56.400 0.077 0.000 0.784 380 E CB 0.942 30.685 29.700 0.072 0.000 1.225 380 E HN 0.686 nan 8.360 nan 0.000 0.412 381 R N 2.443 122.968 120.500 0.042 0.000 2.537 381 R HA 0.448 4.788 4.340 0.001 0.000 0.280 381 R C 0.771 177.088 176.300 0.027 0.000 1.058 381 R CA 0.914 57.032 56.100 0.029 0.000 1.057 381 R CB 0.638 30.952 30.300 0.023 0.000 0.973 381 R HN 0.884 nan 8.270 nan 0.000 0.438 382 G N 0.967 109.781 108.800 0.023 0.000 2.175 382 G HA2 -0.282 3.679 3.960 0.001 0.000 0.244 382 G HA3 -0.282 3.679 3.960 0.001 0.000 0.244 382 G C -0.173 174.741 174.900 0.023 0.000 0.982 382 G CA 0.143 45.255 45.100 0.020 0.000 0.641 382 G HN 0.787 nan 8.290 nan 0.000 0.527 383 S N -1.526 114.191 115.700 0.028 0.000 2.588 383 S HA 0.713 5.183 4.470 0.001 0.000 0.269 383 S C -0.377 174.246 174.600 0.038 0.000 1.157 383 S CA -0.311 57.907 58.200 0.030 0.000 0.824 383 S CB 1.920 65.139 63.200 0.031 0.000 1.126 383 S HN 0.873 nan 8.310 nan 0.000 0.464 384 R N 0.926 121.447 120.500 0.036 0.000 2.489 384 R HA 0.160 4.501 4.340 0.001 0.000 0.287 384 R C -0.768 175.567 176.300 0.057 0.000 1.053 384 R CA -0.238 55.888 56.100 0.043 0.000 1.036 384 R CB 0.037 30.358 30.300 0.034 0.000 0.966 384 R HN 0.645 nan 8.270 nan 0.000 0.432 385 N N 3.010 121.760 118.700 0.084 0.000 2.483 385 N HA -0.046 4.695 4.740 0.001 0.000 0.264 385 N C -0.409 175.139 175.510 0.065 0.000 1.197 385 N CA 0.187 53.302 53.050 0.110 0.000 0.927 385 N CB 1.020 39.635 38.487 0.214 0.000 1.065 385 N HN 0.578 nan 8.380 nan 0.000 0.461 386 E N 1.233 121.462 120.200 0.048 0.000 2.331 386 E HA 0.206 4.557 4.350 0.001 0.000 0.272 386 E C -0.803 175.796 176.600 -0.003 0.000 1.036 386 E CA -0.723 55.691 56.400 0.024 0.000 0.864 386 E CB 0.788 30.505 29.700 0.027 0.000 1.035 386 E HN 0.162 nan 8.360 nan 0.000 0.408 387 V N 6.684 126.592 119.914 -0.010 0.000 2.455 387 V HA 0.036 4.156 4.120 0.001 0.000 0.273 387 V C 1.183 177.270 176.094 -0.011 0.000 1.045 387 V CA 0.231 62.514 62.300 -0.028 0.000 0.976 387 V CB 0.762 32.574 31.823 -0.020 0.000 0.993 387 V HN 0.790 nan 8.190 nan 0.000 0.475 388 I N 3.324 123.885 120.570 -0.014 0.000 2.480 388 I HA 0.260 4.431 4.170 0.001 0.000 0.251 388 I C 1.197 177.328 176.117 0.023 0.000 1.124 388 I CA 1.080 62.388 61.300 0.013 0.000 1.444 388 I CB 0.169 38.184 38.000 0.025 0.000 1.098 388 I HN 0.758 nan 8.210 nan 0.000 0.428 389 G N 0.255 109.066 108.800 0.019 0.000 2.601 389 G HA2 0.585 4.546 3.960 0.001 0.000 0.291 389 G HA3 0.585 4.546 3.960 0.001 0.000 0.291 389 G C -1.638 173.281 174.900 0.033 0.000 1.456 389 G CA -0.610 44.510 45.100 0.034 0.000 0.804 389 G HN -0.012 nan 8.290 nan 0.000 0.499 390 R N -0.607 119.918 120.500 0.041 0.000 2.771 390 R HA 0.798 5.138 4.340 0.001 0.000 0.274 390 R C -2.075 174.263 176.300 0.063 0.000 0.987 390 R CA -0.805 55.324 56.100 0.048 0.000 0.908 390 R CB 2.144 32.457 30.300 0.022 0.000 1.213 390 R HN 0.714 nan 8.270 nan 0.000 0.468 391 L N 3.189 124.471 121.223 0.097 0.000 2.470 391 L HA 0.547 4.887 4.340 0.001 0.000 0.268 391 L C -1.903 175.038 176.870 0.118 0.000 0.964 391 L CA -0.522 54.369 54.840 0.084 0.000 0.839 391 L CB 2.379 44.465 42.059 0.044 0.000 1.276 391 L HN 0.418 nan 8.230 nan 0.000 0.403 392 V N 5.801 125.726 119.914 0.018 0.000 2.495 392 V HA 0.570 4.690 4.120 0.001 0.000 0.298 392 V C -0.372 175.665 176.094 -0.095 0.000 1.031 392 V CA -0.540 61.735 62.300 -0.042 0.000 0.871 392 V CB 1.817 33.577 31.823 -0.106 0.000 0.988 392 V HN 0.639 nan 8.190 nan 0.000 0.432 393 L N 4.225 125.351 121.223 -0.161 0.000 2.341 393 L HA 0.998 5.338 4.340 0.001 0.000 0.278 393 L C 0.392 176.803 176.870 -0.764 0.000 1.005 393 L CA -0.233 54.456 54.840 -0.252 0.000 0.818 393 L CB 1.828 43.873 42.059 -0.024 0.000 1.259 393 L HN 0.854 nan 8.230 nan 0.000 0.418 394 G N 0.630 108.933 108.800 -0.830 0.000 2.349 394 G HA2 0.418 4.378 3.960 0.001 0.000 0.294 394 G HA3 0.418 4.378 3.960 0.001 0.000 0.294 394 G C -0.012 174.542 174.900 -0.577 0.000 1.380 394 G CA 0.059 44.414 45.100 -1.242 0.000 0.811 394 G HN 0.575 nan 8.290 nan 0.000 0.519 395 A N -0.908 121.731 122.820 -0.303 0.000 2.015 395 A HA 0.216 4.536 4.320 0.001 0.000 0.219 395 A C 2.187 179.780 177.584 0.014 0.000 1.163 395 A CA 2.862 54.939 52.037 0.066 0.000 0.646 395 A CB -0.572 18.511 19.000 0.138 0.000 0.806 395 A HN 1.744 nan 8.150 nan 0.000 0.448 396 T N -3.190 111.327 114.554 -0.062 0.000 3.092 396 T HA 0.596 4.946 4.350 0.001 0.000 0.258 396 T C 0.642 175.310 174.700 -0.054 0.000 1.031 396 T CA 0.355 62.430 62.100 -0.042 0.000 0.925 396 T CB -0.285 68.552 68.868 -0.051 0.000 1.036 396 T HN 0.569 nan 8.240 nan 0.000 0.544 397 A N 1.479 124.250 122.820 -0.082 0.000 2.498 397 A HA 0.239 4.559 4.320 0.001 0.000 0.239 397 A C 1.403 178.984 177.584 -0.006 0.000 1.068 397 A CA -0.265 51.732 52.037 -0.067 0.000 0.766 397 A CB 0.155 19.095 19.000 -0.100 0.000 1.003 397 A HN 0.485 nan 8.150 nan 0.000 0.497 398 E N 1.251 121.450 120.200 -0.002 0.000 2.110 398 E HA -0.121 4.230 4.350 0.001 0.000 0.193 398 E C 1.354 177.980 176.600 0.044 0.000 0.988 398 E CA 1.558 57.968 56.400 0.017 0.000 0.804 398 E CB 0.134 29.839 29.700 0.009 0.000 0.745 398 E HN 0.878 nan 8.360 nan 0.000 0.458 399 G N -0.828 108.013 108.800 0.069 0.000 3.064 399 G HA2 -0.073 3.887 3.960 0.001 0.000 0.151 399 G HA3 -0.073 3.887 3.960 0.001 0.000 0.151 399 G C 1.021 176.007 174.900 0.142 0.000 1.489 399 G CA 0.323 45.479 45.100 0.092 0.000 1.066 399 G HN 0.129 nan 8.290 nan 0.000 0.740 400 S N 0.463 116.269 115.700 0.176 0.000 2.401 400 S HA -0.165 4.305 4.470 0.001 0.000 0.236 400 S C 2.389 177.225 174.600 0.394 0.000 1.058 400 S CA 2.987 61.364 58.200 0.295 0.000 1.151 400 S CB -1.035 62.410 63.200 0.409 0.000 1.049 400 S HN 0.838 nan 8.310 nan 0.000 0.432 401 G N 0.186 109.135 108.800 0.247 0.000 2.421 401 G HA2 -0.059 3.901 3.960 0.001 0.000 0.216 401 G HA3 -0.059 3.901 3.960 0.001 0.000 0.216 401 G C 1.502 176.524 174.900 0.203 0.000 1.171 401 G CA 1.106 46.285 45.100 0.131 0.000 0.775 401 G HN 0.666 nan 8.290 nan 0.000 0.543 402 G N 0.925 109.819 108.800 0.156 0.000 2.529 402 G HA2 -0.077 3.883 3.960 0.001 0.000 0.219 402 G HA3 -0.077 3.883 3.960 0.001 0.000 0.219 402 G C 1.800 176.851 174.900 0.253 0.000 1.177 402 G CA 1.562 46.767 45.100 0.176 0.000 0.773 402 G HN 0.660 nan 8.290 nan 0.000 0.573 403 G N -1.001 107.944 108.800 0.243 0.000 2.403 403 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 403 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 403 G C 1.514 176.600 174.900 0.310 0.000 1.154 403 G CA 1.173 46.411 45.100 0.230 0.000 0.784 403 G HN 0.650 nan 8.290 nan 0.000 0.538 404 H N -1.728 117.501 119.070 0.266 0.000 2.326 404 H HA -0.087 4.470 4.556 0.001 0.000 0.301 404 H C 2.215 177.722 175.328 0.299 0.000 1.081 404 H CA 0.873 57.090 56.048 0.282 0.000 1.334 404 H CB -0.118 29.889 29.762 0.409 0.000 1.385 404 H HN 0.436 nan 8.280 nan 0.000 0.504 405 W N 2.281 123.694 121.300 0.188 0.000 2.358 405 W HA -0.211 4.450 4.660 0.001 0.000 0.303 405 W C 2.436 179.015 176.519 0.100 0.000 1.208 405 W CA 1.566 58.956 57.345 0.074 0.000 1.274 405 W CB -0.077 29.399 29.460 0.027 0.000 1.138 405 W HN 0.237 nan 8.180 nan 0.000 0.515 406 K N 0.755 121.321 120.400 0.276 0.000 2.063 406 K HA -0.281 4.039 4.320 0.001 0.000 0.208 406 K C 2.012 178.688 176.600 0.127 0.000 1.048 406 K CA 2.099 58.479 56.287 0.155 0.000 0.928 406 K CB -0.489 32.114 32.500 0.171 0.000 0.713 406 K HN 0.106 nan 8.250 nan 0.000 0.442 407 E N 0.139 120.463 120.200 0.207 0.000 2.047 407 E HA -0.165 4.186 4.350 0.001 0.000 0.191 407 E C 1.956 178.723 176.600 0.278 0.000 0.987 407 E CA 1.064 57.642 56.400 0.297 0.000 0.799 407 E CB 0.076 29.926 29.700 0.249 0.000 0.752 407 E HN 0.243 nan 8.360 nan 0.000 0.449 408 I N 1.223 121.869 120.570 0.127 0.000 2.091 408 I HA -0.352 3.819 4.170 0.001 0.000 0.239 408 I C 2.616 178.718 176.117 -0.024 0.000 1.061 408 I CA 1.078 62.385 61.300 0.011 0.000 1.317 408 I CB -1.645 36.217 38.000 -0.230 0.000 1.031 408 I HN 0.361 nan 8.210 nan 0.000 0.401 409 C N 0.914 120.092 119.300 -0.204 0.000 2.411 409 C HA -0.171 4.289 4.460 0.001 0.000 0.279 409 C C 2.383 177.354 174.990 -0.033 0.000 1.288 409 C CA 0.700 59.628 59.018 -0.150 0.000 1.764 409 C CB -1.122 26.480 27.740 -0.228 0.000 1.974 409 C HN 0.513 nan 8.230 nan 0.000 0.498 410 D N -0.523 119.864 120.400 -0.021 0.000 2.224 410 D HA 0.010 4.650 4.640 0.001 0.000 0.205 410 D C 0.323 176.390 176.300 -0.388 0.000 0.965 410 D CA 0.990 54.880 54.000 -0.184 0.000 0.852 410 D CB -0.098 40.584 40.800 -0.198 0.000 0.947 410 D HN 0.455 nan 8.370 nan 0.000 0.494 411 F N 1.174 121.134 119.950 0.017 0.000 2.471 411 F HA 0.280 4.807 4.527 0.001 0.000 0.318 411 F C -2.164 173.648 175.800 0.019 0.000 1.308 411 F CA -2.224 55.787 58.000 0.017 0.000 1.162 411 F CB 1.151 40.164 39.000 0.021 0.000 1.383 411 F HN -0.268 nan 8.300 nan 0.000 0.552 412 P HA 0.104 nan 4.420 nan 0.000 0.268 412 P C 0.143 177.461 177.300 0.030 0.000 1.205 412 P CA 0.279 63.408 63.100 0.049 0.000 0.771 412 P CB 0.824 32.484 31.700 -0.067 0.000 0.858 413 R N -1.939 118.563 120.500 0.004 0.000 3.840 413 R HA -0.131 4.210 4.340 0.001 0.000 0.464 413 R C 0.274 176.601 176.300 0.044 0.000 0.986 413 R CA 0.909 57.013 56.100 0.007 0.000 1.305 413 R CB -1.153 29.138 30.300 -0.015 0.000 1.950 413 R HN 0.516 nan 8.270 nan 0.000 0.526 414 R N 1.442 121.992 120.500 0.083 0.000 2.598 414 R HA 0.305 4.646 4.340 0.001 0.000 0.279 414 R C 0.087 176.424 176.300 0.062 0.000 0.984 414 R CA -0.545 55.595 56.100 0.066 0.000 0.999 414 R CB 0.622 30.963 30.300 0.068 0.000 1.114 414 R HN 0.137 nan 8.270 nan 0.000 0.493 415 Q N 2.361 122.183 119.800 0.036 0.000 2.349 415 Q HA 0.331 4.672 4.340 0.001 0.000 0.254 415 Q C -0.299 175.723 176.000 0.037 0.000 0.980 415 Q CA -0.152 55.677 55.803 0.044 0.000 0.924 415 Q CB 1.181 29.935 28.738 0.026 0.000 1.209 415 Q HN 0.297 nan 8.270 nan 0.000 0.445 416 I N 2.403 123.033 120.570 0.100 0.000 2.371 416 I HA 0.375 4.546 4.170 0.001 0.000 0.282 416 I C -0.022 176.200 176.117 0.174 0.000 1.031 416 I CA -0.540 60.827 61.300 0.111 0.000 1.180 416 I CB 0.722 38.846 38.000 0.207 0.000 1.336 416 I HN 0.422 nan 8.210 nan 0.000 0.467 417 A N 7.562 130.384 122.820 0.002 0.000 2.301 417 A HA 0.795 5.116 4.320 0.001 0.000 0.312 417 A C -0.048 177.408 177.584 -0.214 0.000 1.182 417 A CA -0.481 51.526 52.037 -0.049 0.000 0.826 417 A CB 1.053 20.000 19.000 -0.088 0.000 1.134 417 A HN 0.694 nan 8.150 nan 0.000 0.501 418 K N 1.213 121.457 120.400 -0.260 0.000 2.527 418 K HA 0.256 4.577 4.320 0.001 0.000 0.260 418 K C -1.769 174.650 176.600 -0.303 0.000 0.937 418 K CA -0.337 55.730 56.287 -0.366 0.000 0.826 418 K CB 1.883 33.984 32.500 -0.664 0.000 1.359 418 K HN 0.746 nan 8.250 nan 0.000 0.434 419 W N 2.500 123.657 121.300 -0.238 0.000 2.238 419 W HA 0.194 4.854 4.660 0.001 0.000 0.321 419 W C 0.548 176.867 176.519 -0.333 0.000 1.293 419 W CA 0.142 57.389 57.345 -0.163 0.000 1.204 419 W CB 0.672 30.078 29.460 -0.090 0.000 1.167 419 W HN 0.287 nan 8.180 nan 0.000 0.553 420 H N 3.692 122.950 119.070 0.314 0.000 2.717 420 H HA 0.298 4.855 4.556 0.001 0.000 0.366 420 H C 0.094 175.535 175.328 0.187 0.000 1.132 420 H CA -1.067 55.098 56.048 0.194 0.000 1.180 420 H CB 1.635 31.471 29.762 0.124 0.000 1.678 420 H HN 0.053 nan 8.280 nan 0.000 0.537 421 M N 2.799 122.547 119.600 0.247 0.000 2.245 421 M HA 0.126 4.606 4.480 0.001 0.000 0.344 421 M C 0.272 176.669 176.300 0.160 0.000 1.170 421 M CA -0.033 55.369 55.300 0.169 0.000 1.135 421 M CB 0.018 32.684 32.600 0.109 0.000 1.574 421 M HN 0.353 nan 8.290 nan 0.000 0.452 422 L N 1.935 123.237 121.223 0.132 0.000 2.375 422 L HA 0.321 4.662 4.340 0.001 0.000 0.271 422 L C -0.130 176.784 176.870 0.073 0.000 1.107 422 L CA -0.492 54.409 54.840 0.102 0.000 0.806 422 L CB 1.239 43.358 42.059 0.100 0.000 1.146 422 L HN 0.734 nan 8.230 nan 0.000 0.447 423 C N 0.546 119.879 119.300 0.056 0.000 2.407 423 C HA 0.266 4.726 4.460 0.001 0.000 0.366 423 C C 0.240 175.247 174.990 0.029 0.000 1.213 423 C CA -0.744 58.297 59.018 0.038 0.000 2.011 423 C CB 1.330 29.087 27.740 0.027 0.000 2.306 423 C HN 0.743 nan 8.230 nan 0.000 0.527 424 D N -0.160 120.252 120.400 0.019 0.000 2.488 424 D HA 0.442 5.082 4.640 0.001 0.000 0.238 424 D C 0.276 176.580 176.300 0.006 0.000 1.138 424 D CA 1.039 55.047 54.000 0.013 0.000 0.873 424 D CB 0.472 41.277 40.800 0.008 0.000 1.183 424 D HN 0.761 nan 8.370 nan 0.000 0.458 425 G N 0.000 108.803 108.800 0.004 0.000 5.446 425 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 425 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 425 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925