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 3dit_1_A DATA FIRST_RESID 259 DATA SEQUENCE AFWASIAYYE LNCRVGEVFH CNNNSVIVDG FTNXXNNSDR CCLGQLSNVN DATA SEQUENCE RNSTIENTRR HIGKGVHLYY VTGEVYAECL SDSAIFVQSR NCNYHHGFHP DATA SEQUENCE STVCKIPPGC SLKIFNNQEF AQLLSQSVNN GFEAVYELTK MCTIRMSFVK DATA SEQUENCE GWGAEYHRQD VTSTPCWIEI HLHGPLQWLD KVLTQMGS 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 259 A HA 0.000 nan 4.320 nan 0.000 0.244 259 A C 0.000 177.544 177.584 -0.067 0.000 1.274 259 A CA 0.000 51.877 52.037 -0.266 0.000 0.836 259 A CB 0.000 18.642 19.000 -0.596 0.000 0.831 260 F N 2.037 121.978 119.950 -0.015 0.000 2.347 260 F HA 0.381 4.909 4.527 0.001 0.000 0.366 260 F C 1.295 176.985 175.800 -0.183 0.000 1.107 260 F CA -2.064 55.879 58.000 -0.096 0.000 1.058 260 F CB 0.464 39.395 39.000 -0.114 0.000 1.236 260 F HN 0.563 nan 8.300 nan 0.000 0.456 261 W N 1.821 123.021 121.300 -0.167 0.000 2.421 261 W HA 0.332 4.993 4.660 0.001 0.000 0.270 261 W C -0.280 175.999 176.519 -0.401 0.000 1.233 261 W CA 0.983 58.091 57.345 -0.395 0.000 1.226 261 W CB -0.721 28.188 29.460 -0.920 0.000 1.121 261 W HN 0.458 nan 8.180 nan 0.000 0.579 262 A N 0.516 122.723 122.820 -1.021 0.000 2.506 262 A HA 0.635 4.956 4.320 0.001 0.000 0.305 262 A C -1.035 176.090 177.584 -0.764 0.000 1.166 262 A CA -0.169 51.221 52.037 -1.080 0.000 0.638 262 A CB 0.684 18.995 19.000 -1.147 0.000 1.336 262 A HN 0.366 nan 8.150 nan 0.000 0.493 263 S N -0.295 115.169 115.700 -0.393 0.000 2.616 263 S HA 0.575 5.046 4.470 0.001 0.000 0.276 263 S C -1.117 173.484 174.600 0.003 0.000 1.159 263 S CA -0.341 57.785 58.200 -0.123 0.000 1.000 263 S CB 0.213 63.515 63.200 0.170 0.000 1.117 263 S HN 0.797 nan 8.310 nan 0.000 0.464 264 I N 2.203 122.778 120.570 0.008 0.000 2.331 264 I HA 0.694 4.864 4.170 0.001 0.000 0.292 264 I C 0.323 176.483 176.117 0.071 0.000 0.998 264 I CA -0.709 60.644 61.300 0.088 0.000 1.267 264 I CB 1.407 39.456 38.000 0.082 0.000 1.386 264 I HN 0.835 nan 8.210 nan 0.000 0.476 265 A N 6.127 129.020 122.820 0.121 0.000 2.291 265 A HA 0.505 4.825 4.320 0.001 0.000 0.311 265 A C -1.110 176.500 177.584 0.042 0.000 1.224 265 A CA -0.437 51.612 52.037 0.022 0.000 0.821 265 A CB 0.539 19.556 19.000 0.029 0.000 1.172 265 A HN 0.604 nan 8.150 nan 0.000 0.494 266 Y N 2.612 122.798 120.300 -0.190 0.000 2.299 266 Y HA 0.605 5.156 4.550 0.001 0.000 0.326 266 Y C -1.191 174.446 175.900 -0.438 0.000 1.164 266 Y CA -0.799 57.174 58.100 -0.210 0.000 1.234 266 Y CB 0.473 38.836 38.460 -0.162 0.000 1.219 266 Y HN 0.606 nan 8.280 nan 0.000 0.497 267 Y N 2.498 122.050 120.300 -1.247 0.000 2.570 267 Y HA 0.470 5.021 4.550 0.001 0.000 0.345 267 Y C -0.507 174.583 175.900 -1.349 0.000 1.014 267 Y CA -1.081 56.179 58.100 -1.400 0.000 1.063 267 Y CB 2.033 39.279 38.460 -2.025 0.000 1.272 267 Y HN 0.447 nan 8.280 nan 0.000 0.477 268 E N 3.313 123.164 120.200 -0.581 0.000 2.279 268 E HA 0.399 4.750 4.350 0.001 0.000 0.252 268 E C -0.475 176.100 176.600 -0.042 0.000 0.894 268 E CA -0.097 56.135 56.400 -0.280 0.000 0.785 268 E CB 1.609 31.159 29.700 -0.251 0.000 1.237 268 E HN 0.703 nan 8.360 nan 0.000 0.418 269 L N 1.556 122.860 121.223 0.135 0.000 6.079 269 L HA -0.429 3.912 4.340 0.001 0.000 0.053 269 L C 1.406 178.432 176.870 0.259 0.000 2.483 269 L CA 1.889 56.837 54.840 0.181 0.000 1.581 269 L CB -1.054 41.043 42.059 0.063 0.000 2.843 269 L HN 0.629 nan 8.230 nan 0.000 1.020 270 N N -0.054 118.732 118.700 0.143 0.000 2.236 270 N HA 0.072 4.812 4.740 0.001 0.000 0.196 270 N C -0.315 175.301 175.510 0.176 0.000 1.114 270 N CA 0.253 53.401 53.050 0.164 0.000 0.859 270 N CB 0.210 38.744 38.487 0.079 0.000 0.982 270 N HN 0.390 nan 8.380 nan 0.000 0.493 271 C N 2.012 121.376 119.300 0.106 0.000 2.264 271 C HA 0.437 4.898 4.460 0.001 0.000 0.324 271 C C 0.788 175.710 174.990 -0.114 0.000 1.267 271 C CA -1.059 57.969 59.018 0.016 0.000 1.618 271 C CB 0.069 27.785 27.740 -0.041 0.000 2.278 271 C HN 0.383 nan 8.230 nan 0.000 0.499 272 R N 2.159 122.500 120.500 -0.265 0.000 2.756 272 R HA 0.445 4.786 4.340 0.001 0.000 0.264 272 R C -0.791 175.204 176.300 -0.509 0.000 1.026 272 R CA 0.419 56.046 56.100 -0.789 0.000 1.121 272 R CB 0.416 30.203 30.300 -0.855 0.000 0.999 272 R HN 0.621 nan 8.270 nan 0.000 0.449 273 V N 2.454 122.028 119.914 -0.567 0.000 3.049 273 V HA 0.596 4.716 4.120 0.001 0.000 0.309 273 V C 0.090 176.046 176.094 -0.231 0.000 1.148 273 V CA -0.293 61.797 62.300 -0.350 0.000 0.990 273 V CB 1.633 33.233 31.823 -0.372 0.000 1.039 273 V HN 1.162 nan 8.190 nan 0.000 0.430 274 G N 2.678 111.402 108.800 -0.128 0.000 2.992 274 G HA2 -0.172 3.789 3.960 0.001 0.000 0.340 274 G HA3 -0.172 3.789 3.960 0.001 0.000 0.340 274 G C -0.404 174.429 174.900 -0.112 0.000 1.539 274 G CA -0.065 44.987 45.100 -0.079 0.000 0.997 274 G HN 0.848 nan 8.290 nan 0.000 0.561 275 E N -1.278 118.870 120.200 -0.087 0.000 2.374 275 E HA 0.366 4.717 4.350 0.001 0.000 0.260 275 E C 0.688 177.212 176.600 -0.127 0.000 1.101 275 E CA -0.497 55.841 56.400 -0.104 0.000 0.907 275 E CB 1.816 31.468 29.700 -0.081 0.000 1.014 275 E HN 0.664 nan 8.360 nan 0.000 0.427 276 V N 3.559 123.364 119.914 -0.182 0.000 2.529 276 V HA 0.009 4.130 4.120 0.001 0.000 0.292 276 V C -0.726 175.120 176.094 -0.414 0.000 1.028 276 V CA 0.263 62.402 62.300 -0.269 0.000 1.074 276 V CB -0.184 31.453 31.823 -0.309 0.000 0.958 276 V HN 0.502 nan 8.190 nan 0.000 0.481 277 F N 7.273 126.955 119.950 -0.447 0.000 2.404 277 F HA 0.544 5.072 4.527 0.001 0.000 0.345 277 F C 0.068 175.513 175.800 -0.590 0.000 1.110 277 F CA -0.277 57.459 58.000 -0.440 0.000 1.130 277 F CB 0.641 39.484 39.000 -0.261 0.000 1.129 277 F HN 0.681 nan 8.300 nan 0.000 0.500 278 H N 4.018 122.457 119.070 -1.051 0.000 2.459 278 H HA 0.398 4.955 4.556 0.001 0.000 0.332 278 H C -0.754 173.721 175.328 -1.422 0.000 1.094 278 H CA -0.951 54.451 56.048 -1.076 0.000 1.224 278 H CB 0.947 29.969 29.762 -1.233 0.000 1.449 278 H HN 0.704 nan 8.280 nan 0.000 0.484 279 C N 3.031 121.871 119.300 -0.767 0.000 2.200 279 C HA 0.184 4.645 4.460 0.001 0.000 0.328 279 C C 0.774 175.673 174.990 -0.152 0.000 1.148 279 C CA -1.353 57.425 59.018 -0.401 0.000 1.624 279 C CB -1.535 26.136 27.740 -0.116 0.000 2.167 279 C HN 0.871 nan 8.230 nan 0.000 0.484 280 N N 1.384 120.031 118.700 -0.089 0.000 2.295 280 N HA 0.074 4.815 4.740 0.001 0.000 0.221 280 N C -0.166 175.466 175.510 0.203 0.000 1.129 280 N CA -0.007 53.161 53.050 0.196 0.000 0.836 280 N CB -0.113 38.510 38.487 0.226 0.000 1.040 280 N HN 0.604 nan 8.380 nan 0.000 0.494 281 N N -0.165 118.683 118.700 0.246 0.000 2.577 281 N HA 0.282 5.022 4.740 0.001 0.000 0.285 281 N C -0.129 175.600 175.510 0.365 0.000 1.309 281 N CA -0.532 52.670 53.050 0.253 0.000 0.798 281 N CB 1.359 39.975 38.487 0.215 0.000 1.463 281 N HN -0.028 nan 8.380 nan 0.000 0.518 282 N N -0.969 117.875 118.700 0.239 0.000 2.463 282 N HA 0.023 4.764 4.740 0.001 0.000 0.183 282 N C -0.218 175.400 175.510 0.180 0.000 1.064 282 N CA 0.259 53.391 53.050 0.135 0.000 0.879 282 N CB 0.449 38.997 38.487 0.101 0.000 1.148 282 N HN 0.261 nan 8.380 nan 0.000 0.451 283 S N 1.298 117.114 115.700 0.194 0.000 2.434 283 S HA 0.453 4.924 4.470 0.001 0.000 0.318 283 S C -0.739 173.908 174.600 0.079 0.000 1.062 283 S CA -0.694 57.603 58.200 0.162 0.000 1.116 283 S CB -0.264 63.061 63.200 0.208 0.000 0.977 283 S HN 0.084 nan 8.310 nan 0.000 0.480 284 V N 4.353 124.306 119.914 0.065 0.000 2.487 284 V HA 0.680 4.800 4.120 0.001 0.000 0.298 284 V C -0.423 175.526 176.094 -0.241 0.000 1.028 284 V CA -0.843 61.457 62.300 -0.000 0.000 0.860 284 V CB 1.219 33.189 31.823 0.245 0.000 0.991 284 V HN 0.723 nan 8.190 nan 0.000 0.427 285 I N 4.402 124.752 120.570 -0.367 0.000 2.437 285 I HA 0.518 4.689 4.170 0.001 0.000 0.298 285 I C -0.562 175.403 176.117 -0.254 0.000 0.984 285 I CA -0.917 60.164 61.300 -0.365 0.000 1.214 285 I CB 2.243 40.021 38.000 -0.371 0.000 1.365 285 I HN 0.460 nan 8.210 nan 0.000 0.469 286 V N 5.365 125.181 119.914 -0.162 0.000 2.305 286 V HA 0.143 4.264 4.120 0.001 0.000 0.275 286 V C -0.392 175.561 176.094 -0.235 0.000 1.020 286 V CA -0.621 61.558 62.300 -0.202 0.000 0.811 286 V CB 0.978 32.760 31.823 -0.069 0.000 1.031 286 V HN 0.842 nan 8.190 nan 0.000 0.439 287 D N 3.351 123.560 120.400 -0.318 0.000 2.530 287 D HA 0.656 5.297 4.640 0.001 0.000 0.282 287 D C 1.008 176.975 176.300 -0.555 0.000 1.204 287 D CA 0.146 53.891 54.000 -0.426 0.000 1.093 287 D CB 1.382 41.980 40.800 -0.336 0.000 1.154 287 D HN 0.406 nan 8.370 nan 0.000 0.593 288 G N -2.161 106.244 108.800 -0.658 0.000 4.162 288 G HA2 0.168 4.128 3.960 0.001 0.000 0.252 288 G HA3 0.168 4.128 3.960 0.001 0.000 0.252 288 G C -0.404 174.265 174.900 -0.384 0.000 1.064 288 G CA -0.415 44.359 45.100 -0.544 0.000 0.850 288 G HN 0.206 nan 8.290 nan 0.000 0.454 289 F N 1.867 121.728 119.950 -0.148 0.000 2.380 289 F HA 0.555 5.083 4.527 0.001 0.000 0.295 289 F C 1.105 176.846 175.800 -0.100 0.000 1.292 289 F CA 0.144 58.081 58.000 -0.105 0.000 1.248 289 F CB 0.248 39.199 39.000 -0.082 0.000 1.338 289 F HN -0.191 nan 8.300 nan 0.000 0.524 290 T N 0.112 114.769 114.554 0.172 0.000 2.907 290 T HA 0.462 4.813 4.350 0.001 0.000 0.292 290 T C -0.791 173.923 174.700 0.024 0.000 1.043 290 T CA -0.878 61.254 62.100 0.054 0.000 1.003 290 T CB 1.852 70.738 68.868 0.029 0.000 1.084 290 T HN 0.678 nan 8.240 nan 0.000 0.483 295 N N 2.199 120.916 118.700 0.029 0.000 4.296 295 N HA 0.031 4.772 4.740 0.001 0.000 0.183 295 N C -0.252 175.298 175.510 0.068 0.000 1.159 295 N CA -0.149 52.919 53.050 0.029 0.000 0.980 295 N CB 1.166 39.655 38.487 0.002 0.000 1.621 295 N HN 0.450 nan 8.380 nan 0.000 0.861 296 S N 1.818 117.561 115.700 0.071 0.000 2.523 296 S HA -0.168 4.303 4.470 0.001 0.000 0.226 296 S C 1.036 175.733 174.600 0.160 0.000 1.062 296 S CA 1.475 59.739 58.200 0.107 0.000 1.207 296 S CB -0.248 62.996 63.200 0.073 0.000 1.151 296 S HN 0.671 nan 8.310 nan 0.000 0.408 297 D N 1.385 121.845 120.400 0.100 0.000 2.220 297 D HA -0.119 4.522 4.640 0.001 0.000 0.198 297 D C 0.829 177.127 176.300 -0.003 0.000 1.001 297 D CA 1.126 55.171 54.000 0.075 0.000 0.875 297 D CB -0.088 40.728 40.800 0.027 0.000 0.921 297 D HN 0.347 nan 8.370 nan 0.000 0.454 298 R N -0.437 120.033 120.500 -0.050 0.000 2.540 298 R HA 0.414 4.755 4.340 0.001 0.000 0.287 298 R C -0.605 175.507 176.300 -0.313 0.000 0.980 298 R CA -0.486 55.510 56.100 -0.173 0.000 0.966 298 R CB 2.245 32.473 30.300 -0.120 0.000 1.106 298 R HN 0.013 nan 8.270 nan 0.000 0.480 299 C N 4.217 123.197 119.300 -0.534 0.000 2.386 299 C HA 0.464 4.924 4.460 0.001 0.000 0.318 299 C C -0.289 174.426 174.990 -0.460 0.000 1.128 299 C CA -0.675 57.871 59.018 -0.787 0.000 1.438 299 C CB -1.085 25.820 27.740 -1.391 0.000 1.987 299 C HN 0.892 nan 8.230 nan 0.000 0.426 300 C N 6.617 125.729 119.300 -0.312 0.000 2.325 300 C HA 0.357 4.818 4.460 0.001 0.000 0.347 300 C C 1.411 176.234 174.990 -0.278 0.000 1.263 300 C CA -0.735 58.127 59.018 -0.259 0.000 1.806 300 C CB -0.206 27.442 27.740 -0.153 0.000 2.405 300 C HN 0.883 nan 8.230 nan 0.000 0.537 301 L N 3.249 124.245 121.223 -0.379 0.000 2.179 301 L HA 0.117 4.458 4.340 0.001 0.000 0.208 301 L C 2.565 179.274 176.870 -0.269 0.000 1.096 301 L CA 1.734 56.309 54.840 -0.443 0.000 0.779 301 L CB -1.291 40.297 42.059 -0.786 0.000 0.922 301 L HN 0.989 nan 8.230 nan 0.000 0.443 302 G N -0.326 108.337 108.800 -0.228 0.000 2.479 302 G HA2 -0.261 3.699 3.960 0.001 0.000 0.220 302 G HA3 -0.261 3.699 3.960 0.001 0.000 0.220 302 G C 1.227 176.078 174.900 -0.081 0.000 1.115 302 G CA 0.696 45.715 45.100 -0.135 0.000 0.757 302 G HN 0.638 nan 8.290 nan 0.000 0.560 303 Q N -0.318 119.433 119.800 -0.081 0.000 2.280 303 Q HA 0.404 4.745 4.340 0.001 0.000 0.202 303 Q C 0.644 176.617 176.000 -0.045 0.000 0.903 303 Q CA -0.287 55.484 55.803 -0.052 0.000 0.948 303 Q CB 0.004 28.714 28.738 -0.046 0.000 1.058 303 Q HN 0.296 nan 8.270 nan 0.000 0.493 304 L N 0.525 121.721 121.223 -0.045 0.000 2.472 304 L HA 0.480 4.820 4.340 0.001 0.000 0.256 304 L C 0.008 176.870 176.870 -0.014 0.000 1.111 304 L CA -0.769 54.059 54.840 -0.020 0.000 0.800 304 L CB 1.617 43.687 42.059 0.019 0.000 1.286 304 L HN 0.100 nan 8.230 nan 0.000 0.479 305 S N 0.220 115.910 115.700 -0.016 0.000 2.569 305 S HA 0.493 4.963 4.470 0.001 0.000 0.280 305 S C -1.134 173.447 174.600 -0.031 0.000 1.111 305 S CA -0.798 57.389 58.200 -0.021 0.000 0.887 305 S CB 2.285 65.469 63.200 -0.026 0.000 1.095 305 S HN 0.692 nan 8.310 nan 0.000 0.476 306 N N 0.255 118.936 118.700 -0.030 0.000 2.555 306 N HA 0.329 5.070 4.740 0.001 0.000 0.265 306 N C 0.120 175.611 175.510 -0.031 0.000 1.135 306 N CA -0.501 52.524 53.050 -0.041 0.000 0.925 306 N CB 1.541 39.998 38.487 -0.050 0.000 1.662 306 N HN 0.362 nan 8.380 nan 0.000 0.489 307 V N -0.032 119.863 119.914 -0.032 0.000 2.795 307 V HA 0.189 4.310 4.120 0.001 0.000 0.243 307 V C 1.434 177.515 176.094 -0.022 0.000 1.069 307 V CA 0.579 62.864 62.300 -0.024 0.000 1.089 307 V CB -0.348 31.461 31.823 -0.023 0.000 0.756 307 V HN 0.670 nan 8.190 nan 0.000 0.471 308 N N 1.248 119.932 118.700 -0.027 0.000 2.651 308 N HA -0.078 4.663 4.740 0.001 0.000 0.193 308 N C 1.100 176.598 175.510 -0.020 0.000 1.149 308 N CA 0.474 53.510 53.050 -0.023 0.000 0.933 308 N CB -0.190 38.280 38.487 -0.029 0.000 0.974 308 N HN 0.572 nan 8.380 nan 0.000 0.448 309 R N 1.129 121.617 120.500 -0.020 0.000 3.073 309 R HA -0.019 4.322 4.340 0.001 0.000 0.290 309 R C 0.483 176.778 176.300 -0.008 0.000 1.130 309 R CA 0.711 56.803 56.100 -0.014 0.000 1.186 309 R CB 0.368 30.660 30.300 -0.014 0.000 1.166 309 R HN 0.442 nan 8.270 nan 0.000 0.563 310 N N -3.394 115.304 118.700 -0.005 0.000 3.467 310 N HA -0.075 4.666 4.740 0.001 0.000 0.280 310 N C -0.047 175.462 175.510 -0.001 0.000 1.352 310 N CA -0.174 52.874 53.050 -0.002 0.000 0.801 310 N CB 0.083 38.570 38.487 0.000 0.000 1.627 310 N HN 0.428 nan 8.380 nan 0.000 0.397 311 S N -0.359 115.342 115.700 0.002 0.000 2.344 311 S HA -0.238 4.233 4.470 0.001 0.000 0.217 311 S C 1.889 176.493 174.600 0.007 0.000 1.033 311 S CA 2.349 60.551 58.200 0.004 0.000 1.017 311 S CB -1.314 61.891 63.200 0.009 0.000 0.941 311 S HN 0.694 nan 8.310 nan 0.000 0.430 312 T N 1.096 115.658 114.554 0.014 0.000 2.778 312 T HA -0.032 4.319 4.350 0.001 0.000 0.269 312 T C 1.579 176.294 174.700 0.025 0.000 1.050 312 T CA 1.636 63.750 62.100 0.023 0.000 1.137 312 T CB -0.585 68.296 68.868 0.022 0.000 0.860 312 T HN 0.476 nan 8.240 nan 0.000 0.468 313 I N -0.514 120.066 120.570 0.018 0.000 2.385 313 I HA 0.036 4.207 4.170 0.001 0.000 0.244 313 I C 2.585 178.705 176.117 0.005 0.000 1.089 313 I CA 0.730 62.044 61.300 0.023 0.000 1.410 313 I CB -0.229 37.783 38.000 0.019 0.000 1.117 313 I HN 0.175 nan 8.210 nan 0.000 0.429 314 E N 1.525 121.720 120.200 -0.008 0.000 2.065 314 E HA -0.283 4.068 4.350 0.001 0.000 0.201 314 E C 1.746 178.309 176.600 -0.062 0.000 1.016 314 E CA 2.013 58.397 56.400 -0.028 0.000 0.818 314 E CB -0.316 29.371 29.700 -0.023 0.000 0.749 314 E HN 0.419 nan 8.360 nan 0.000 0.453 315 N N -1.296 117.371 118.700 -0.056 0.000 2.094 315 N HA -0.157 4.584 4.740 0.001 0.000 0.191 315 N C 1.618 177.002 175.510 -0.211 0.000 1.023 315 N CA 1.595 54.580 53.050 -0.110 0.000 0.857 315 N CB -0.135 38.339 38.487 -0.021 0.000 1.013 315 N HN 0.153 nan 8.380 nan 0.000 0.426 316 T N 0.609 115.125 114.554 -0.063 0.000 2.857 316 T HA 0.005 4.355 4.350 0.001 0.000 0.266 316 T C 1.542 176.213 174.700 -0.049 0.000 1.048 316 T CA 0.708 62.811 62.100 0.006 0.000 1.139 316 T CB -0.057 68.873 68.868 0.104 0.000 0.874 316 T HN 0.184 nan 8.240 nan 0.000 0.455 317 R N 0.752 121.217 120.500 -0.059 0.000 2.377 317 R HA 0.085 4.425 4.340 0.001 0.000 0.207 317 R C 2.050 178.262 176.300 -0.147 0.000 1.075 317 R CA 0.639 56.685 56.100 -0.089 0.000 1.035 317 R CB 0.011 30.279 30.300 -0.052 0.000 0.857 317 R HN 0.320 nan 8.270 nan 0.000 0.475 318 R N -1.700 118.681 120.500 -0.199 0.000 2.279 318 R HA 0.096 4.437 4.340 0.001 0.000 0.195 318 R C 1.070 177.291 176.300 -0.132 0.000 0.905 318 R CA 0.107 56.091 56.100 -0.192 0.000 1.044 318 R CB 0.358 30.518 30.300 -0.234 0.000 1.056 318 R HN 0.250 nan 8.270 nan 0.000 0.535 319 H N 0.420 119.487 119.070 -0.005 0.000 2.548 319 H HA 0.135 4.691 4.556 0.001 0.000 0.268 319 H C 1.872 177.191 175.328 -0.015 0.000 0.975 319 H CA 0.458 56.517 56.048 0.019 0.000 1.195 319 H CB 0.241 30.039 29.762 0.060 0.000 1.397 319 H HN 0.134 nan 8.280 nan 0.000 0.572 320 I N 0.184 120.742 120.570 -0.020 0.000 2.226 320 I HA -0.192 3.979 4.170 0.001 0.000 0.245 320 I C 2.068 178.034 176.117 -0.252 0.000 1.100 320 I CA 0.939 62.124 61.300 -0.191 0.000 1.374 320 I CB -0.493 37.199 38.000 -0.514 0.000 1.057 320 I HN 0.339 nan 8.210 nan 0.000 0.413 321 G N 1.293 109.893 108.800 -0.332 0.000 2.661 321 G HA2 -0.424 3.537 3.960 0.001 0.000 0.327 321 G HA3 -0.424 3.537 3.960 0.001 0.000 0.327 321 G C 0.985 175.366 174.900 -0.865 0.000 1.320 321 G CA 0.771 45.575 45.100 -0.494 0.000 0.997 321 G HN 0.322 nan 8.290 nan 0.000 0.543 322 K N 2.223 122.465 120.400 -0.264 0.000 2.442 322 K HA 0.070 4.391 4.320 0.001 0.000 0.200 322 K C 1.971 178.489 176.600 -0.138 0.000 1.045 322 K CA 1.258 57.498 56.287 -0.078 0.000 0.937 322 K CB -0.772 31.823 32.500 0.159 0.000 0.757 322 K HN 1.580 nan 8.250 nan 0.000 0.474 323 G N 0.657 109.351 108.800 -0.177 0.000 2.574 323 G HA2 -0.334 3.627 3.960 0.001 0.000 0.282 323 G HA3 -0.334 3.627 3.960 0.001 0.000 0.282 323 G C -0.362 174.657 174.900 0.198 0.000 1.257 323 G CA -0.040 45.027 45.100 -0.056 0.000 0.956 323 G HN 0.237 nan 8.290 nan 0.000 0.560 324 V N 0.498 120.586 119.914 0.290 0.000 2.815 324 V HA 0.759 4.880 4.120 0.001 0.000 0.314 324 V C -0.151 176.067 176.094 0.208 0.000 1.064 324 V CA -0.017 62.446 62.300 0.272 0.000 0.952 324 V CB 1.882 33.877 31.823 0.286 0.000 1.020 324 V HN 1.160 nan 8.190 nan 0.000 0.439 325 H N 5.308 124.440 119.070 0.104 0.000 2.646 325 H HA 0.603 5.160 4.556 0.001 0.000 0.328 325 H C -1.175 174.165 175.328 0.021 0.000 0.998 325 H CA -0.877 55.164 56.048 -0.011 0.000 1.225 325 H CB 1.404 31.133 29.762 -0.055 0.000 1.457 325 H HN 0.610 nan 8.280 nan 0.000 0.505 326 L N 5.736 127.141 121.223 0.304 0.000 2.309 326 L HA 0.337 4.678 4.340 0.001 0.000 0.282 326 L C -1.096 175.964 176.870 0.316 0.000 1.036 326 L CA -0.817 54.261 54.840 0.398 0.000 0.806 326 L CB 1.033 43.394 42.059 0.503 0.000 1.220 326 L HN 0.644 nan 8.230 nan 0.000 0.429 327 Y N 1.638 122.129 120.300 0.317 0.000 2.409 327 Y HA 0.370 4.920 4.550 0.001 0.000 0.343 327 Y C -0.714 175.154 175.900 -0.053 0.000 0.973 327 Y CA -0.728 57.461 58.100 0.148 0.000 1.064 327 Y CB 1.673 40.173 38.460 0.067 0.000 1.207 327 Y HN 0.341 nan 8.280 nan 0.000 0.452 328 Y N 4.104 124.194 120.300 -0.351 0.000 2.328 328 Y HA 0.663 5.214 4.550 0.001 0.000 0.333 328 Y C -1.493 174.244 175.900 -0.272 0.000 0.958 328 Y CA -1.172 56.513 58.100 -0.691 0.000 1.167 328 Y CB 1.191 38.542 38.460 -1.848 0.000 1.151 328 Y HN 0.477 nan 8.280 nan 0.000 0.470 329 V N 6.017 125.615 119.914 -0.527 0.000 2.686 329 V HA 0.386 4.506 4.120 0.001 0.000 0.306 329 V C 0.285 176.129 176.094 -0.416 0.000 1.065 329 V CA 0.283 62.381 62.300 -0.336 0.000 0.894 329 V CB 1.636 33.395 31.823 -0.106 0.000 1.004 329 V HN 0.927 nan 8.190 nan 0.000 0.424 330 T N 4.475 118.849 114.554 -0.301 0.000 8.547 330 T HA -0.226 4.124 4.350 0.001 0.000 0.354 330 T C 1.230 175.789 174.700 -0.234 0.000 1.814 330 T CA 2.457 64.444 62.100 -0.189 0.000 2.663 330 T CB -1.449 67.360 68.868 -0.098 0.000 2.776 330 T HN 2.732 nan 8.240 nan 0.000 1.256 331 G N 0.106 108.560 108.800 -0.577 0.000 2.237 331 G HA2 -0.022 3.939 3.960 0.001 0.000 0.153 331 G HA3 -0.022 3.939 3.960 0.001 0.000 0.153 331 G C -0.674 174.118 174.900 -0.179 0.000 1.039 331 G CA -0.004 44.898 45.100 -0.329 0.000 0.719 331 G HN 0.600 nan 8.290 nan 0.000 0.491 332 E N -0.683 119.292 120.200 -0.375 0.000 2.356 332 E HA 0.595 4.945 4.350 0.001 0.000 0.275 332 E C -0.305 176.229 176.600 -0.110 0.000 0.904 332 E CA -0.732 55.610 56.400 -0.096 0.000 0.757 332 E CB 2.993 32.632 29.700 -0.101 0.000 1.232 332 E HN 0.889 nan 8.360 nan 0.000 0.442 333 V N -0.072 119.877 119.914 0.059 0.000 2.628 333 V HA 0.670 4.790 4.120 0.001 0.000 0.306 333 V C -1.362 174.712 176.094 -0.033 0.000 1.045 333 V CA -0.424 61.945 62.300 0.115 0.000 0.905 333 V CB 0.972 33.016 31.823 0.368 0.000 0.997 333 V HN 0.600 nan 8.190 nan 0.000 0.436 334 Y N 2.478 122.887 120.300 0.181 0.000 2.524 334 Y HA 0.859 5.410 4.550 0.001 0.000 0.344 334 Y C 0.329 176.403 175.900 0.291 0.000 1.012 334 Y CA -0.293 57.911 58.100 0.174 0.000 1.068 334 Y CB 2.574 41.066 38.460 0.053 0.000 1.249 334 Y HN 1.063 nan 8.280 nan 0.000 0.468 335 A N 2.298 125.344 122.820 0.376 0.000 2.353 335 A HA 0.546 4.867 4.320 0.001 0.000 0.299 335 A C -1.221 176.527 177.584 0.274 0.000 1.089 335 A CA -0.659 51.573 52.037 0.324 0.000 0.736 335 A CB 1.040 20.168 19.000 0.214 0.000 1.195 335 A HN 0.737 nan 8.150 nan 0.000 0.447 336 E N 1.846 122.237 120.200 0.318 0.000 2.158 336 E HA 0.343 4.694 4.350 0.001 0.000 0.271 336 E C -0.919 175.802 176.600 0.202 0.000 0.911 336 E CA -0.532 56.008 56.400 0.233 0.000 0.767 336 E CB 1.374 31.235 29.700 0.267 0.000 1.120 336 E HN 0.702 nan 8.360 nan 0.000 0.405 337 C N 6.932 126.313 119.300 0.135 0.000 2.459 337 C HA 0.179 4.640 4.460 0.001 0.000 0.358 337 C C 1.362 176.432 174.990 0.133 0.000 1.162 337 C CA -0.442 58.650 59.018 0.124 0.000 1.559 337 C CB -1.604 26.175 27.740 0.065 0.000 2.132 337 C HN 0.839 nan 8.230 nan 0.000 0.536 338 L N 4.638 125.958 121.223 0.162 0.000 2.240 338 L HA 0.102 4.442 4.340 0.001 0.000 0.211 338 L C 1.910 178.855 176.870 0.125 0.000 1.106 338 L CA 1.180 56.110 54.840 0.150 0.000 0.793 338 L CB -0.516 41.643 42.059 0.167 0.000 0.927 338 L HN 0.772 nan 8.230 nan 0.000 0.446 339 S N -0.532 115.241 115.700 0.122 0.000 2.560 339 S HA -0.063 4.408 4.470 0.001 0.000 0.284 339 S C 1.023 175.686 174.600 0.104 0.000 1.327 339 S CA -0.444 57.817 58.200 0.103 0.000 1.055 339 S CB 0.386 63.666 63.200 0.133 0.000 0.868 339 S HN 0.274 nan 8.310 nan 0.000 0.506 340 D N 2.087 122.549 120.400 0.102 0.000 2.350 340 D HA 0.030 4.671 4.640 0.001 0.000 0.216 340 D C 0.331 176.675 176.300 0.074 0.000 0.968 340 D CA 0.747 54.799 54.000 0.087 0.000 0.894 340 D CB 0.041 40.895 40.800 0.089 0.000 0.909 340 D HN 0.362 nan 8.370 nan 0.000 0.520 341 S N -0.428 115.329 115.700 0.095 0.000 2.454 341 S HA 0.569 5.040 4.470 0.001 0.000 0.306 341 S C 0.070 174.748 174.600 0.131 0.000 1.100 341 S CA -0.726 57.534 58.200 0.099 0.000 1.087 341 S CB 1.385 64.654 63.200 0.114 0.000 1.019 341 S HN 0.224 nan 8.310 nan 0.000 0.480 342 A N 4.169 127.050 122.820 0.102 0.000 2.719 342 A HA 0.192 4.513 4.320 0.001 0.000 0.293 342 A C -0.015 177.612 177.584 0.072 0.000 1.375 342 A CA 0.734 52.797 52.037 0.043 0.000 1.263 342 A CB -0.297 18.713 19.000 0.017 0.000 1.145 342 A HN 0.856 nan 8.150 nan 0.000 0.553 343 I N -1.941 118.554 120.570 -0.126 0.000 2.722 343 I HA 0.378 4.549 4.170 0.001 0.000 0.292 343 I C -1.626 174.279 176.117 -0.352 0.000 1.267 343 I CA -0.150 61.083 61.300 -0.112 0.000 1.036 343 I CB 2.147 40.087 38.000 -0.101 0.000 1.281 343 I HN 0.511 nan 8.210 nan 0.000 0.423 344 F N 5.231 125.158 119.950 -0.038 0.000 2.460 344 F HA 0.554 5.082 4.527 0.002 0.000 0.341 344 F C -0.157 175.631 175.800 -0.019 0.000 1.130 344 F CA -0.714 57.261 58.000 -0.042 0.000 0.962 344 F CB 1.873 40.843 39.000 -0.051 0.000 1.171 344 F HN -0.053 nan 8.300 nan 0.000 0.436 345 V N 3.443 123.373 119.914 0.028 0.000 2.581 345 V HA 0.447 4.568 4.120 0.001 0.000 0.303 345 V C -0.653 175.450 176.094 0.015 0.000 1.041 345 V CA -0.684 61.657 62.300 0.068 0.000 0.907 345 V CB 1.965 33.820 31.823 0.054 0.000 0.994 345 V HN 0.727 nan 8.190 nan 0.000 0.442 346 Q N 3.085 122.954 119.800 0.115 0.000 2.558 346 Q HA 0.474 4.815 4.340 0.001 0.000 0.252 346 Q C -1.075 175.017 176.000 0.153 0.000 1.015 346 Q CA -0.084 55.778 55.803 0.098 0.000 0.720 346 Q CB 1.419 30.259 28.738 0.171 0.000 1.215 346 Q HN 0.692 nan 8.270 nan 0.000 0.500 347 S N 3.168 118.955 115.700 0.144 0.000 2.498 347 S HA 0.362 4.833 4.470 0.001 0.000 0.317 347 S C 0.711 175.423 174.600 0.187 0.000 1.090 347 S CA -0.524 57.780 58.200 0.173 0.000 1.089 347 S CB 1.073 64.388 63.200 0.192 0.000 0.997 347 S HN 0.858 nan 8.310 nan 0.000 0.470 348 R N 3.182 123.797 120.500 0.191 0.000 2.105 348 R HA -0.114 4.226 4.340 0.001 0.000 0.239 348 R C 2.143 178.580 176.300 0.227 0.000 1.135 348 R CA 1.447 57.665 56.100 0.196 0.000 0.967 348 R CB -0.204 30.197 30.300 0.168 0.000 0.861 348 R HN 0.710 nan 8.270 nan 0.000 0.442 349 N N 0.385 119.238 118.700 0.256 0.000 2.062 349 N HA -0.179 4.562 4.740 0.001 0.000 0.191 349 N C 1.926 177.573 175.510 0.228 0.000 1.042 349 N CA 1.488 54.687 53.050 0.248 0.000 0.845 349 N CB -0.420 38.249 38.487 0.302 0.000 1.024 349 N HN 0.229 nan 8.380 nan 0.000 0.424 350 C N 1.491 120.911 119.300 0.199 0.000 2.403 350 C HA -0.102 4.359 4.460 0.001 0.000 0.277 350 C C 2.452 177.491 174.990 0.083 0.000 1.248 350 C CA 1.000 60.097 59.018 0.133 0.000 1.762 350 C CB -1.595 26.191 27.740 0.076 0.000 2.014 350 C HN 0.462 nan 8.230 nan 0.000 0.486 351 N N -0.440 118.331 118.700 0.118 0.000 2.062 351 N HA -0.113 4.628 4.740 0.001 0.000 0.191 351 N C 1.540 177.095 175.510 0.074 0.000 1.042 351 N CA 1.815 54.922 53.050 0.095 0.000 0.845 351 N CB -1.106 37.535 38.487 0.255 0.000 1.024 351 N HN 0.736 nan 8.380 nan 0.000 0.424 352 Y N 1.058 121.396 120.300 0.063 0.000 2.228 352 Y HA -0.292 4.259 4.550 0.001 0.000 0.285 352 Y C 2.491 178.402 175.900 0.019 0.000 1.178 352 Y CA 2.094 60.218 58.100 0.039 0.000 1.202 352 Y CB -0.487 37.995 38.460 0.036 0.000 0.974 352 Y HN 0.358 nan 8.280 nan 0.000 0.527 353 H N -1.393 117.715 119.070 0.064 0.000 2.269 353 H HA -0.171 4.385 4.556 0.001 0.000 0.299 353 H C 1.524 176.699 175.328 -0.254 0.000 1.058 353 H CA 2.010 58.018 56.048 -0.066 0.000 1.246 353 H CB -0.291 29.451 29.762 -0.034 0.000 1.376 353 H HN 0.372 nan 8.280 nan 0.000 0.503 354 H N -0.379 118.503 119.070 -0.313 0.000 2.568 354 H HA 0.147 4.703 4.556 0.001 0.000 0.275 354 H C 0.952 176.022 175.328 -0.430 0.000 1.028 354 H CA 0.686 56.393 56.048 -0.569 0.000 1.173 354 H CB -0.357 28.607 29.762 -1.329 0.000 1.335 354 H HN 0.669 nan 8.280 nan 0.000 0.614 355 G N 0.334 109.024 108.800 -0.182 0.000 2.351 355 G HA2 -0.276 3.685 3.960 0.001 0.000 0.297 355 G HA3 -0.276 3.685 3.960 0.001 0.000 0.297 355 G C -0.108 174.938 174.900 0.244 0.000 1.054 355 G CA -0.085 44.984 45.100 -0.051 0.000 1.123 355 G HN 0.445 nan 8.290 nan 0.000 0.512 356 F N -0.782 119.192 119.950 0.041 0.000 2.518 356 F HA 0.450 4.978 4.527 0.001 0.000 0.338 356 F C 1.298 177.139 175.800 0.069 0.000 1.065 356 F CA -1.498 56.534 58.000 0.054 0.000 1.012 356 F CB 1.011 40.041 39.000 0.050 0.000 1.297 356 F HN 0.125 nan 8.300 nan 0.000 0.489 357 H N 2.412 121.596 119.070 0.191 0.000 3.034 357 H HA 0.012 4.568 4.556 0.001 0.000 0.324 357 H C -1.894 173.523 175.328 0.148 0.000 1.015 357 H CA -0.857 55.257 56.048 0.110 0.000 1.429 357 H CB 1.441 31.226 29.762 0.039 0.000 1.429 357 H HN 0.144 nan 8.280 nan 0.000 0.585 358 P HA -0.115 nan 4.420 nan 0.000 0.226 358 P C 0.697 178.142 177.300 0.241 0.000 1.146 358 P CA 1.449 64.671 63.100 0.204 0.000 0.773 358 P CB 0.265 32.048 31.700 0.138 0.000 0.772 359 S N -4.415 111.480 115.700 0.325 0.000 2.578 359 S HA 0.136 4.607 4.470 0.001 0.000 0.231 359 S C 0.634 175.286 174.600 0.088 0.000 0.994 359 S CA -0.377 57.943 58.200 0.200 0.000 0.956 359 S CB -1.072 62.239 63.200 0.184 0.000 0.870 359 S HN -0.054 nan 8.310 nan 0.000 0.494 360 T N 2.795 117.422 114.554 0.121 0.000 2.946 360 T HA 0.266 4.617 4.350 0.001 0.000 0.312 360 T C -0.041 174.618 174.700 -0.069 0.000 1.066 360 T CA 0.069 62.167 62.100 -0.003 0.000 1.138 360 T CB 0.791 69.677 68.868 0.030 0.000 1.014 360 T HN 0.155 nan 8.240 nan 0.000 0.544 361 V N 2.815 122.610 119.914 -0.198 0.000 2.370 361 V HA 0.237 4.358 4.120 0.001 0.000 0.283 361 V C 0.250 176.262 176.094 -0.135 0.000 1.023 361 V CA -0.881 61.235 62.300 -0.306 0.000 0.857 361 V CB 1.210 32.607 31.823 -0.711 0.000 0.985 361 V HN 1.069 nan 8.190 nan 0.000 0.443 362 C N 5.239 124.488 119.300 -0.085 0.000 2.347 362 C HA 0.378 4.839 4.460 0.001 0.000 0.353 362 C C 0.561 175.455 174.990 -0.161 0.000 1.273 362 C CA -0.913 58.062 59.018 -0.072 0.000 1.861 362 C CB 0.196 27.919 27.740 -0.029 0.000 2.420 362 C HN 0.888 nan 8.230 nan 0.000 0.542 363 K N 4.344 124.598 120.400 -0.243 0.000 2.263 363 K HA 0.440 4.761 4.320 0.001 0.000 0.282 363 K C -0.753 175.618 176.600 -0.382 0.000 1.089 363 K CA -0.201 55.715 56.287 -0.619 0.000 0.907 363 K CB 0.195 32.353 32.500 -0.570 0.000 1.148 363 K HN 0.713 nan 8.250 nan 0.000 0.470 364 I N 7.555 127.914 120.570 -0.352 0.000 2.269 364 I HA 0.178 4.349 4.170 0.001 0.000 0.293 364 I C -2.054 173.973 176.117 -0.151 0.000 1.106 364 I CA -2.527 58.668 61.300 -0.175 0.000 1.248 364 I CB 0.732 38.677 38.000 -0.091 0.000 1.444 364 I HN 0.430 nan 8.210 nan 0.000 0.497 365 P HA -0.062 nan 4.420 nan 0.000 0.264 365 P C -2.246 175.041 177.300 -0.021 0.000 1.173 365 P CA -0.530 62.531 63.100 -0.064 0.000 0.761 365 P CB -0.310 31.366 31.700 -0.039 0.000 0.794 366 P HA -0.092 nan 4.420 nan 0.000 0.264 366 P C 1.003 178.324 177.300 0.035 0.000 1.183 366 P CA 1.249 64.369 63.100 0.033 0.000 0.763 366 P CB 0.236 31.961 31.700 0.043 0.000 0.807 367 G N 1.255 110.086 108.800 0.051 0.000 2.320 367 G HA2 -0.286 3.674 3.960 0.001 0.000 0.242 367 G HA3 -0.286 3.674 3.960 0.001 0.000 0.242 367 G C 0.548 175.472 174.900 0.040 0.000 1.033 367 G CA 0.200 45.329 45.100 0.048 0.000 0.620 367 G HN 0.679 nan 8.290 nan 0.000 0.517 368 C N 1.148 120.466 119.300 0.029 0.000 2.711 368 C HA 0.745 5.205 4.460 0.001 0.000 0.306 368 C C 1.236 176.251 174.990 0.043 0.000 1.479 368 C CA 0.855 59.887 59.018 0.023 0.000 2.271 368 C CB 0.954 28.696 27.740 0.003 0.000 2.155 368 C HN 1.479 nan 8.230 nan 0.000 0.674 369 S N 0.239 115.964 115.700 0.042 0.000 2.550 369 S HA 0.782 5.253 4.470 0.001 0.000 0.270 369 S C -1.416 173.235 174.600 0.085 0.000 1.145 369 S CA -0.638 57.609 58.200 0.078 0.000 0.852 369 S CB 1.551 64.783 63.200 0.052 0.000 1.119 369 S HN 0.939 nan 8.310 nan 0.000 0.465 370 L N 0.842 122.139 121.223 0.123 0.000 2.545 370 L HA 0.684 5.025 4.340 0.001 0.000 0.258 370 L C -1.134 175.771 176.870 0.058 0.000 0.942 370 L CA -0.495 54.394 54.840 0.082 0.000 0.855 370 L CB 2.074 44.148 42.059 0.025 0.000 1.374 370 L HN 0.967 nan 8.230 nan 0.000 0.411 371 K N 4.578 124.941 120.400 -0.061 0.000 2.183 371 K HA 0.355 4.676 4.320 0.001 0.000 0.272 371 K C 0.999 177.523 176.600 -0.127 0.000 1.113 371 K CA -0.029 56.062 56.287 -0.328 0.000 0.949 371 K CB -0.019 32.196 32.500 -0.475 0.000 1.365 371 K HN 0.709 nan 8.250 nan 0.000 0.420 372 I N 0.767 121.325 120.570 -0.020 0.000 3.444 372 I HA 0.231 4.402 4.170 0.001 0.000 0.287 372 I C -0.444 175.813 176.117 0.235 0.000 1.302 372 I CA -0.025 61.337 61.300 0.103 0.000 1.368 372 I CB -0.132 37.956 38.000 0.147 0.000 1.048 372 I HN 0.309 nan 8.210 nan 0.000 0.487 373 F N 2.149 122.083 119.950 -0.026 0.000 2.623 373 F HA 0.427 4.955 4.527 0.001 0.000 0.323 373 F C -1.391 174.403 175.800 -0.010 0.000 1.158 373 F CA -1.027 56.988 58.000 0.024 0.000 1.030 373 F CB 1.317 40.353 39.000 0.060 0.000 1.280 373 F HN -0.023 nan 8.300 nan 0.000 0.474 374 N N 4.961 123.243 118.700 -0.696 0.000 2.483 374 N HA 0.159 4.900 4.740 0.001 0.000 0.267 374 N C -0.286 174.854 175.510 -0.617 0.000 0.998 374 N CA -0.137 52.657 53.050 -0.427 0.000 0.918 374 N CB 1.360 39.780 38.487 -0.110 0.000 1.215 374 N HN 0.866 nan 8.380 nan 0.000 0.500 375 N N 2.388 120.902 118.700 -0.311 0.000 2.244 375 N HA -0.109 4.632 4.740 0.001 0.000 0.183 375 N C 1.528 177.078 175.510 0.068 0.000 1.016 375 N CA 1.420 54.457 53.050 -0.023 0.000 0.866 375 N CB 0.294 38.861 38.487 0.134 0.000 0.980 375 N HN 0.602 nan 8.380 nan 0.000 0.430 376 Q N 0.007 119.800 119.800 -0.010 0.000 2.020 376 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 376 Q C 1.714 177.715 176.000 0.001 0.000 0.982 376 Q CA 1.463 57.270 55.803 0.007 0.000 0.838 376 Q CB -0.065 28.655 28.738 -0.031 0.000 0.899 376 Q HN 0.380 nan 8.270 nan 0.000 0.423 377 E N 0.066 120.223 120.200 -0.072 0.000 2.085 377 E HA -0.193 4.158 4.350 0.001 0.000 0.194 377 E C 1.457 178.025 176.600 -0.053 0.000 0.994 377 E CA 1.059 57.411 56.400 -0.080 0.000 0.801 377 E CB -0.188 29.434 29.700 -0.129 0.000 0.743 377 E HN 0.275 nan 8.360 nan 0.000 0.453 378 F N 0.807 120.677 119.950 -0.134 0.000 2.011 378 F HA -0.297 4.231 4.527 0.001 0.000 0.296 378 F C 2.183 178.019 175.800 0.060 0.000 1.144 378 F CA 1.852 59.832 58.000 -0.033 0.000 1.185 378 F CB -0.589 38.465 39.000 0.091 0.000 0.961 378 F HN 0.060 nan 8.300 nan 0.000 0.485 379 A N -0.421 122.568 122.820 0.282 0.000 1.997 379 A HA -0.303 4.018 4.320 0.001 0.000 0.221 379 A C 2.048 179.674 177.584 0.070 0.000 1.172 379 A CA 2.137 54.404 52.037 0.384 0.000 0.645 379 A CB -0.957 18.350 19.000 0.512 0.000 0.813 379 A HN 0.693 nan 8.150 nan 0.000 0.454 380 Q N -0.927 118.869 119.800 -0.006 0.000 1.941 380 Q HA -0.074 4.267 4.340 0.001 0.000 0.201 380 Q C 2.086 177.995 176.000 -0.153 0.000 0.982 380 Q CA 1.229 57.000 55.803 -0.053 0.000 0.839 380 Q CB -0.278 28.436 28.738 -0.039 0.000 0.904 380 Q HN 0.519 nan 8.270 nan 0.000 0.427 381 L N 0.590 121.665 121.223 -0.247 0.000 2.010 381 L HA -0.267 4.074 4.340 0.001 0.000 0.219 381 L C 2.466 179.117 176.870 -0.365 0.000 1.077 381 L CA 1.565 56.198 54.840 -0.344 0.000 0.773 381 L CB -1.204 40.551 42.059 -0.507 0.000 0.892 381 L HN 0.381 nan 8.230 nan 0.000 0.436 382 L N -0.142 120.778 121.223 -0.505 0.000 1.956 382 L HA -0.249 4.092 4.340 0.001 0.000 0.216 382 L C 2.635 179.274 176.870 -0.386 0.000 1.073 382 L CA 2.259 56.775 54.840 -0.540 0.000 0.762 382 L CB -0.745 40.864 42.059 -0.750 0.000 0.889 382 L HN 0.161 nan 8.230 nan 0.000 0.433 383 S N -1.263 114.255 115.700 -0.303 0.000 2.423 383 S HA -0.178 4.293 4.470 0.001 0.000 0.231 383 S C 1.832 176.349 174.600 -0.138 0.000 1.014 383 S CA 0.971 59.055 58.200 -0.193 0.000 0.965 383 S CB -0.270 62.876 63.200 -0.090 0.000 0.785 383 S HN 0.532 nan 8.310 nan 0.000 0.495 384 Q N 0.625 120.342 119.800 -0.139 0.000 2.436 384 Q HA -0.017 4.324 4.340 0.001 0.000 0.209 384 Q C 1.575 177.512 176.000 -0.104 0.000 0.965 384 Q CA 1.123 56.867 55.803 -0.099 0.000 0.910 384 Q CB 0.081 28.765 28.738 -0.090 0.000 0.980 384 Q HN 0.677 nan 8.270 nan 0.000 0.491 385 S N -2.519 113.093 115.700 -0.145 0.000 2.589 385 S HA 0.078 4.549 4.470 0.001 0.000 0.235 385 S C 1.645 176.171 174.600 -0.123 0.000 1.051 385 S CA -0.241 57.883 58.200 -0.126 0.000 0.978 385 S CB 0.160 63.269 63.200 -0.151 0.000 0.929 385 S HN 0.045 nan 8.310 nan 0.000 0.523 386 V N 4.073 123.893 119.914 -0.156 0.000 2.324 386 V HA -0.202 3.918 4.120 0.001 0.000 0.250 386 V C 1.083 177.128 176.094 -0.081 0.000 1.060 386 V CA 2.199 64.412 62.300 -0.145 0.000 1.042 386 V CB -1.066 30.656 31.823 -0.169 0.000 0.650 386 V HN 0.836 nan 8.190 nan 0.000 0.450 387 N N 0.168 118.829 118.700 -0.066 0.000 3.052 387 N HA 0.103 4.843 4.740 0.001 0.000 0.302 387 N C 0.104 175.597 175.510 -0.027 0.000 1.332 387 N CA 0.113 53.141 53.050 -0.036 0.000 1.129 387 N CB -0.097 38.372 38.487 -0.030 0.000 1.436 387 N HN 0.330 nan 8.380 nan 0.000 0.536 388 N N -0.012 118.673 118.700 -0.025 0.000 2.127 388 N HA 0.206 4.947 4.740 0.001 0.000 0.229 388 N C -0.560 174.954 175.510 0.007 0.000 1.374 388 N CA 0.521 53.563 53.050 -0.013 0.000 0.763 388 N CB 0.776 39.247 38.487 -0.026 0.000 1.269 388 N HN 0.478 nan 8.380 nan 0.000 0.516 389 G N 0.116 108.929 108.800 0.022 0.000 2.587 389 G HA2 -0.174 3.787 3.960 0.001 0.000 0.686 389 G HA3 -0.174 3.787 3.960 0.001 0.000 0.686 389 G C -0.004 174.959 174.900 0.106 0.000 1.236 389 G CA -0.327 44.814 45.100 0.068 0.000 0.820 389 G HN 0.056 nan 8.290 nan 0.000 0.645 390 F N 0.472 120.420 119.950 -0.003 0.000 2.098 390 F HA 0.113 4.641 4.527 0.001 0.000 0.294 390 F C 2.500 178.327 175.800 0.044 0.000 1.107 390 F CA 2.289 60.294 58.000 0.008 0.000 1.234 390 F CB -0.055 38.941 39.000 -0.006 0.000 1.002 390 F HN 0.754 nan 8.300 nan 0.000 0.472 391 E N 0.098 120.543 120.200 0.410 0.000 2.273 391 E HA -0.230 4.120 4.350 0.001 0.000 0.198 391 E C 2.010 178.759 176.600 0.248 0.000 1.002 391 E CA 0.929 57.514 56.400 0.309 0.000 0.828 391 E CB -0.187 29.611 29.700 0.163 0.000 0.747 391 E HN 0.503 nan 8.360 nan 0.000 0.491 392 A N 0.533 123.436 122.820 0.138 0.000 1.835 392 A HA -0.094 4.227 4.320 0.001 0.000 0.213 392 A C 2.358 179.945 177.584 0.005 0.000 1.210 392 A CA 1.065 53.139 52.037 0.061 0.000 0.605 392 A CB -1.039 17.969 19.000 0.014 0.000 0.860 392 A HN 0.270 nan 8.150 nan 0.000 0.447 393 V N -0.690 119.181 119.914 -0.072 0.000 2.546 393 V HA -0.291 3.830 4.120 0.001 0.000 0.254 393 V C 2.113 178.128 176.094 -0.131 0.000 1.076 393 V CA 2.731 64.926 62.300 -0.175 0.000 1.087 393 V CB -0.815 30.837 31.823 -0.285 0.000 0.674 393 V HN 0.690 nan 8.190 nan 0.000 0.470 394 Y N 1.081 121.285 120.300 -0.160 0.000 2.206 394 Y HA -0.049 4.501 4.550 0.001 0.000 0.292 394 Y C 2.385 178.290 175.900 0.008 0.000 1.123 394 Y CA 2.078 60.138 58.100 -0.067 0.000 1.142 394 Y CB -0.298 38.201 38.460 0.065 0.000 1.006 394 Y HN 0.364 nan 8.280 nan 0.000 0.518 395 E N 0.437 120.623 120.200 -0.024 0.000 2.401 395 E HA -0.130 4.221 4.350 0.001 0.000 0.199 395 E C 1.824 178.327 176.600 -0.162 0.000 1.023 395 E CA 0.565 56.863 56.400 -0.170 0.000 0.859 395 E CB -0.248 29.488 29.700 0.061 0.000 0.780 395 E HN 0.551 nan 8.360 nan 0.000 0.523 396 L N 0.155 121.301 121.223 -0.127 0.000 2.642 396 L HA -0.136 4.204 4.340 0.001 0.000 0.236 396 L C 2.295 179.171 176.870 0.011 0.000 1.169 396 L CA 0.597 55.397 54.840 -0.068 0.000 0.851 396 L CB -0.332 41.634 42.059 -0.154 0.000 0.968 396 L HN 0.182 nan 8.230 nan 0.000 0.453 397 T N -0.214 114.250 114.554 -0.150 0.000 2.821 397 T HA -0.136 4.215 4.350 0.001 0.000 0.267 397 T C 1.818 176.484 174.700 -0.056 0.000 1.046 397 T CA 1.129 63.149 62.100 -0.135 0.000 1.139 397 T CB 0.070 68.701 68.868 -0.396 0.000 0.871 397 T HN 0.330 nan 8.240 nan 0.000 0.454 398 K N 0.690 121.044 120.400 -0.078 0.000 2.360 398 K HA 0.012 4.332 4.320 0.001 0.000 0.201 398 K C 2.056 178.694 176.600 0.062 0.000 1.046 398 K CA 0.873 57.157 56.287 -0.005 0.000 0.940 398 K CB -0.090 32.412 32.500 0.004 0.000 0.748 398 K HN 0.410 nan 8.250 nan 0.000 0.465 399 M N -0.244 119.431 119.600 0.124 0.000 2.388 399 M HA -0.071 4.409 4.480 0.001 0.000 0.265 399 M C 1.925 178.318 176.300 0.154 0.000 1.088 399 M CA 0.875 56.311 55.300 0.227 0.000 1.134 399 M CB -0.333 32.514 32.600 0.411 0.000 1.384 399 M HN 0.192 nan 8.290 nan 0.000 0.447 400 C N 0.535 119.871 119.300 0.060 0.000 2.491 400 C HA 0.031 4.492 4.460 0.001 0.000 0.277 400 C C 1.241 176.158 174.990 -0.122 0.000 1.455 400 C CA 0.282 59.235 59.018 -0.109 0.000 1.758 400 C CB -1.357 26.355 27.740 -0.047 0.000 1.745 400 C HN 0.345 nan 8.230 nan 0.000 0.558 401 T N 1.228 115.735 114.554 -0.078 0.000 2.809 401 T HA 0.606 4.957 4.350 0.001 0.000 0.284 401 T C -0.454 174.207 174.700 -0.066 0.000 0.992 401 T CA 0.064 62.066 62.100 -0.164 0.000 0.957 401 T CB 1.113 69.846 68.868 -0.225 0.000 0.942 401 T HN 0.075 nan 8.240 nan 0.000 0.439 402 I N 3.813 124.352 120.570 -0.052 0.000 2.562 402 I HA 0.562 4.733 4.170 0.001 0.000 0.301 402 I C 0.192 176.360 176.117 0.086 0.000 1.003 402 I CA -0.964 60.370 61.300 0.057 0.000 1.127 402 I CB 1.475 39.533 38.000 0.096 0.000 1.304 402 I HN 0.481 nan 8.210 nan 0.000 0.446 403 R N 6.510 127.105 120.500 0.157 0.000 2.483 403 R HA 0.680 5.021 4.340 0.001 0.000 0.303 403 R C -1.201 175.282 176.300 0.305 0.000 0.987 403 R CA -0.797 55.429 56.100 0.210 0.000 0.881 403 R CB 1.453 31.822 30.300 0.115 0.000 1.177 403 R HN 0.678 nan 8.270 nan 0.000 0.451 404 M N 0.614 120.377 119.600 0.272 0.000 2.393 404 M HA 0.535 5.016 4.480 0.001 0.000 0.316 404 M C -0.827 175.587 176.300 0.190 0.000 1.087 404 M CA -0.520 54.928 55.300 0.246 0.000 0.937 404 M CB 2.486 35.127 32.600 0.069 0.000 1.668 404 M HN 0.664 nan 8.290 nan 0.000 0.438 405 S N 1.924 117.785 115.700 0.270 0.000 2.718 405 S HA 0.813 5.283 4.470 0.001 0.000 0.300 405 S C -0.967 173.662 174.600 0.048 0.000 1.117 405 S CA -0.692 57.657 58.200 0.248 0.000 1.002 405 S CB 1.070 64.427 63.200 0.262 0.000 1.092 405 S HN 0.626 nan 8.310 nan 0.000 0.542 406 F N 0.567 120.707 119.950 0.317 0.000 2.458 406 F HA 0.588 5.116 4.527 0.001 0.000 0.336 406 F C 1.041 176.988 175.800 0.244 0.000 1.114 406 F CA -0.444 57.709 58.000 0.254 0.000 0.987 406 F CB 1.447 40.547 39.000 0.166 0.000 1.130 406 F HN 0.552 nan 8.300 nan 0.000 0.458 407 V N -0.863 119.316 119.914 0.442 0.000 0.631 407 V HA -0.380 3.741 4.120 0.001 0.000 0.092 407 V C 0.335 176.592 176.094 0.272 0.000 1.502 407 V CA 1.252 63.757 62.300 0.343 0.000 3.284 407 V CB -1.404 30.594 31.823 0.293 0.000 0.547 407 V HN 0.686 nan 8.190 nan 0.000 0.554 408 K N 2.581 123.051 120.400 0.115 0.000 2.322 408 K HA 0.555 4.876 4.320 0.001 0.000 0.283 408 K C 0.406 176.673 176.600 -0.555 0.000 1.042 408 K CA 0.888 57.083 56.287 -0.154 0.000 0.958 408 K CB 0.642 33.090 32.500 -0.087 0.000 0.984 408 K HN 0.768 nan 8.250 nan 0.000 0.473 409 G N 1.241 109.228 108.800 -1.355 0.000 2.543 409 G HA2 0.519 4.480 3.960 0.001 0.000 0.290 409 G HA3 0.519 4.480 3.960 0.001 0.000 0.290 409 G C -0.807 173.390 174.900 -1.172 0.000 1.310 409 G CA -0.528 43.207 45.100 -2.276 0.000 1.025 409 G HN 0.751 nan 8.290 nan 0.000 0.502 410 W N -2.426 118.280 121.300 -0.991 0.000 2.826 410 W HA 0.594 5.255 4.660 0.001 0.000 0.410 410 W C 0.371 176.862 176.519 -0.048 0.000 1.128 410 W CA -0.102 57.010 57.345 -0.388 0.000 1.176 410 W CB 0.140 29.386 29.460 -0.357 0.000 1.475 410 W HN 1.933 nan 8.180 nan 0.000 0.588 411 G N 1.021 109.899 108.800 0.129 0.000 2.697 411 G HA2 0.292 4.253 3.960 0.001 0.000 0.240 411 G HA3 0.292 4.253 3.960 0.001 0.000 0.240 411 G C 0.380 175.278 174.900 -0.002 0.000 1.346 411 G CA 0.612 45.690 45.100 -0.036 0.000 0.887 411 G HN 2.236 nan 8.290 nan 0.000 0.569 412 A N 0.376 123.145 122.820 -0.086 0.000 2.609 412 A HA 0.451 4.772 4.320 0.001 0.000 0.235 412 A C 1.616 179.125 177.584 -0.126 0.000 1.092 412 A CA 2.168 54.143 52.037 -0.104 0.000 0.780 412 A CB -0.335 18.562 19.000 -0.172 0.000 1.031 412 A HN 2.493 nan 8.150 nan 0.000 0.515 413 E N -1.964 118.136 120.200 -0.167 0.000 2.365 413 E HA -0.286 4.064 4.350 0.001 0.000 0.237 413 E C -1.243 175.070 176.600 -0.478 0.000 1.238 413 E CA 1.645 57.874 56.400 -0.286 0.000 0.718 413 E CB -1.980 27.512 29.700 -0.347 0.000 1.218 413 E HN 0.579 nan 8.360 nan 0.000 0.387 414 Y N -1.567 118.705 120.300 -0.047 0.000 2.581 414 Y HA 0.276 4.827 4.550 0.001 0.000 0.337 414 Y C 1.231 177.164 175.900 0.056 0.000 1.108 414 Y CA -0.493 57.593 58.100 -0.024 0.000 1.033 414 Y CB 0.915 39.325 38.460 -0.084 0.000 1.318 414 Y HN 0.145 nan 8.280 nan 0.000 0.459 415 H N 1.705 120.881 119.070 0.176 0.000 2.276 415 H HA 0.091 4.647 4.556 0.001 0.000 0.301 415 H C 0.041 175.411 175.328 0.070 0.000 1.073 415 H CA 0.926 57.023 56.048 0.083 0.000 1.311 415 H CB 0.286 30.084 29.762 0.061 0.000 1.379 415 H HN 0.499 nan 8.280 nan 0.000 0.494 416 R N 1.447 121.968 120.500 0.035 0.000 2.522 416 R HA -0.027 4.314 4.340 0.001 0.000 0.284 416 R C 0.426 176.765 176.300 0.066 0.000 1.032 416 R CA 0.377 56.431 56.100 -0.076 0.000 1.049 416 R CB 0.536 30.765 30.300 -0.120 0.000 0.956 416 R HN 0.607 nan 8.270 nan 0.000 0.422 417 Q N 1.051 120.881 119.800 0.050 0.000 2.149 417 Q HA 0.100 4.441 4.340 0.001 0.000 0.221 417 Q C -0.833 175.270 176.000 0.172 0.000 0.807 417 Q CA 0.074 55.952 55.803 0.126 0.000 1.000 417 Q CB 1.022 29.806 28.738 0.077 0.000 1.157 417 Q HN 0.493 nan 8.270 nan 0.000 0.487 418 D N -0.611 119.812 120.400 0.038 0.000 2.947 418 D HA 0.054 4.695 4.640 0.001 0.000 0.224 418 D C 0.424 176.291 176.300 -0.721 0.000 1.230 418 D CA -0.384 53.506 54.000 -0.183 0.000 0.871 418 D CB 2.316 43.008 40.800 -0.180 0.000 1.671 418 D HN -0.180 nan 8.370 nan 0.000 0.507 419 V N 3.227 122.220 119.914 -1.534 0.000 2.439 419 V HA -0.272 3.849 4.120 0.001 0.000 0.253 419 V C 2.019 177.272 176.094 -1.402 0.000 1.074 419 V CA 3.504 64.519 62.300 -2.142 0.000 1.076 419 V CB -0.707 29.565 31.823 -2.585 0.000 0.664 419 V HN 0.873 nan 8.190 nan 0.000 0.461 420 T N -2.907 111.129 114.554 -0.863 0.000 2.897 420 T HA -0.157 4.194 4.350 0.001 0.000 0.271 420 T C 1.739 176.302 174.700 -0.229 0.000 1.084 420 T CA 1.651 63.535 62.100 -0.360 0.000 1.123 420 T CB -0.603 68.146 68.868 -0.197 0.000 0.865 420 T HN 0.537 nan 8.240 nan 0.000 0.496 421 S N 1.635 117.143 115.700 -0.320 0.000 2.515 421 S HA 0.049 4.520 4.470 0.001 0.000 0.231 421 S C 1.183 175.684 174.600 -0.164 0.000 0.987 421 S CA 0.702 58.777 58.200 -0.208 0.000 0.936 421 S CB -0.438 62.639 63.200 -0.205 0.000 0.766 421 S HN 0.924 nan 8.310 nan 0.000 0.528 422 T N 0.289 114.721 114.554 -0.203 0.000 2.875 422 T HA 0.309 4.660 4.350 0.001 0.000 0.284 422 T C -1.827 172.947 174.700 0.123 0.000 0.995 422 T CA -2.048 60.017 62.100 -0.059 0.000 1.060 422 T CB 1.594 70.408 68.868 -0.090 0.000 0.967 422 T HN -0.117 nan 8.240 nan 0.000 0.476 423 P HA 0.007 nan 4.420 nan 0.000 0.218 423 P C 0.005 177.428 177.300 0.205 0.000 1.148 423 P CA 0.469 63.651 63.100 0.138 0.000 0.822 423 P CB -0.139 31.626 31.700 0.109 0.000 0.784 424 C N -0.859 118.648 119.300 0.344 0.000 3.082 424 C HA 0.731 5.192 4.460 0.001 0.000 0.324 424 C C -0.797 174.612 174.990 0.699 0.000 1.210 424 C CA -0.819 58.475 59.018 0.459 0.000 1.366 424 C CB 1.546 29.589 27.740 0.506 0.000 1.756 424 C HN 0.498 nan 8.230 nan 0.000 0.485 425 W N 0.771 122.343 121.300 0.453 0.000 2.929 425 W HA 0.735 5.395 4.660 0.001 0.000 0.363 425 W C -1.969 174.814 176.519 0.440 0.000 1.168 425 W CA -1.164 56.386 57.345 0.342 0.000 1.163 425 W CB -0.047 29.412 29.460 -0.001 0.000 1.455 425 W HN 0.833 nan 8.180 nan 0.000 0.568 426 I N -0.730 120.203 120.570 0.606 0.000 3.206 426 I HA 0.801 4.971 4.170 0.001 0.000 0.313 426 I C -1.134 175.265 176.117 0.469 0.000 1.103 426 I CA -1.132 60.430 61.300 0.437 0.000 0.985 426 I CB 2.466 40.681 38.000 0.358 0.000 1.240 426 I HN 0.480 nan 8.210 nan 0.000 0.464 427 E N 1.930 122.342 120.200 0.355 0.000 2.263 427 E HA 0.600 4.951 4.350 0.001 0.000 0.268 427 E C -1.808 174.913 176.600 0.202 0.000 0.884 427 E CA -0.597 55.984 56.400 0.302 0.000 0.766 427 E CB 2.394 32.355 29.700 0.434 0.000 1.196 427 E HN 0.588 nan 8.360 nan 0.000 0.416 428 I N 4.064 124.666 120.570 0.053 0.000 2.389 428 I HA 0.293 4.464 4.170 0.001 0.000 0.288 428 I C -0.917 175.119 176.117 -0.135 0.000 0.999 428 I CA -0.871 60.442 61.300 0.022 0.000 1.129 428 I CB 1.219 39.234 38.000 0.025 0.000 1.288 428 I HN 0.526 nan 8.210 nan 0.000 0.444 429 H N 6.151 125.203 119.070 -0.029 0.000 2.556 429 H HA 0.369 4.926 4.556 0.001 0.000 0.310 429 H C -0.772 174.499 175.328 -0.095 0.000 1.057 429 H CA -0.677 55.377 56.048 0.010 0.000 1.264 429 H CB 1.044 30.891 29.762 0.141 0.000 1.404 429 H HN 0.259 nan 8.280 nan 0.000 0.462 430 L N 4.321 125.520 121.223 -0.039 0.000 2.282 430 L HA 0.127 4.468 4.340 0.001 0.000 0.287 430 L C 1.139 178.038 176.870 0.050 0.000 1.075 430 L CA 0.362 55.131 54.840 -0.119 0.000 0.839 430 L CB -0.452 41.378 42.059 -0.382 0.000 1.219 430 L HN 0.854 nan 8.230 nan 0.000 0.434 431 H N 2.242 121.310 119.070 -0.003 0.000 2.357 431 H HA -0.097 4.460 4.556 0.001 0.000 0.301 431 H C 1.801 177.149 175.328 0.033 0.000 1.082 431 H CA 0.661 56.723 56.048 0.023 0.000 1.342 431 H CB 0.379 30.157 29.762 0.026 0.000 1.389 431 H HN 0.815 nan 8.280 nan 0.000 0.511 432 G N 2.168 111.071 108.800 0.171 0.000 2.721 432 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 432 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 432 G C -0.735 174.239 174.900 0.125 0.000 1.265 432 G CA 1.124 46.314 45.100 0.151 0.000 0.796 432 G HN 0.331 nan 8.290 nan 0.000 0.620 433 P HA -0.050 nan 4.420 nan 0.000 0.218 433 P C 1.970 179.314 177.300 0.074 0.000 1.146 433 P CA 0.725 63.703 63.100 -0.204 0.000 0.813 433 P CB -0.083 31.106 31.700 -0.851 0.000 0.778 434 L N -1.570 119.703 121.223 0.083 0.000 2.095 434 L HA -0.162 4.179 4.340 0.001 0.000 0.204 434 L C 2.664 179.634 176.870 0.167 0.000 1.080 434 L CA 1.254 56.172 54.840 0.130 0.000 0.759 434 L CB -0.596 41.528 42.059 0.109 0.000 0.914 434 L HN -0.094 nan 8.230 nan 0.000 0.439 435 Q N -0.584 119.322 119.800 0.177 0.000 2.014 435 Q HA -0.283 4.058 4.340 0.001 0.000 0.207 435 Q C 1.880 178.047 176.000 0.278 0.000 0.993 435 Q CA 2.347 58.259 55.803 0.181 0.000 0.850 435 Q CB -0.451 28.384 28.738 0.161 0.000 0.916 435 Q HN 0.447 nan 8.270 nan 0.000 0.417 436 W N 0.149 121.519 121.300 0.117 0.000 2.332 436 W HA -0.215 4.445 4.660 0.001 0.000 0.321 436 W C 1.907 178.494 176.519 0.113 0.000 1.219 436 W CA 1.362 58.784 57.345 0.129 0.000 1.277 436 W CB -1.119 28.458 29.460 0.196 0.000 1.161 436 W HN 0.341 nan 8.180 nan 0.000 0.476 437 L N 1.118 122.481 121.223 0.234 0.000 2.054 437 L HA -0.316 4.025 4.340 0.001 0.000 0.220 437 L C 2.147 179.010 176.870 -0.012 0.000 1.081 437 L CA 2.836 57.699 54.840 0.039 0.000 0.780 437 L CB -1.501 40.647 42.059 0.149 0.000 0.893 437 L HN 0.031 nan 8.230 nan 0.000 0.438 438 D N -1.007 119.435 120.400 0.069 0.000 2.077 438 D HA -0.221 4.419 4.640 0.001 0.000 0.193 438 D C 2.159 178.482 176.300 0.038 0.000 0.989 438 D CA 1.642 55.676 54.000 0.056 0.000 0.831 438 D CB -0.039 40.811 40.800 0.083 0.000 0.979 438 D HN 0.241 nan 8.370 nan 0.000 0.449 439 K N -0.496 119.958 120.400 0.090 0.000 2.228 439 K HA -0.158 4.162 4.320 0.001 0.000 0.205 439 K C 2.002 178.614 176.600 0.021 0.000 1.045 439 K CA 1.078 57.427 56.287 0.103 0.000 0.931 439 K CB -0.061 32.576 32.500 0.228 0.000 0.727 439 K HN 0.121 nan 8.250 nan 0.000 0.458 440 V N 0.912 120.767 119.914 -0.099 0.000 2.346 440 V HA -0.171 3.950 4.120 0.001 0.000 0.244 440 V C 2.094 178.085 176.094 -0.172 0.000 1.037 440 V CA 1.321 63.496 62.300 -0.207 0.000 1.029 440 V CB -0.384 31.196 31.823 -0.405 0.000 0.663 440 V HN 0.230 nan 8.190 nan 0.000 0.454 441 L N 0.042 121.149 121.223 -0.195 0.000 2.046 441 L HA -0.183 4.157 4.340 0.001 0.000 0.208 441 L C 2.697 179.558 176.870 -0.015 0.000 1.077 441 L CA 2.026 56.715 54.840 -0.252 0.000 0.747 441 L CB -1.064 40.829 42.059 -0.277 0.000 0.896 441 L HN 0.369 nan 8.230 nan 0.000 0.432 442 T N -1.125 113.445 114.554 0.026 0.000 2.607 442 T HA -0.322 4.029 4.350 0.001 0.000 0.267 442 T C 1.793 176.530 174.700 0.062 0.000 1.049 442 T CA 1.489 63.631 62.100 0.070 0.000 1.162 442 T CB -0.288 68.617 68.868 0.062 0.000 0.863 442 T HN 0.303 nan 8.240 nan 0.000 0.424 443 Q N -0.182 119.639 119.800 0.035 0.000 2.541 443 Q HA 0.185 4.526 4.340 0.001 0.000 0.215 443 Q C 1.629 177.648 176.000 0.032 0.000 0.977 443 Q CA 0.466 56.289 55.803 0.033 0.000 0.934 443 Q CB -0.228 28.526 28.738 0.027 0.000 0.988 443 Q HN 0.478 nan 8.270 nan 0.000 0.521 444 M N -0.342 119.282 119.600 0.041 0.000 2.581 444 M HA 0.153 4.634 4.480 0.001 0.000 0.224 444 M C -0.078 176.300 176.300 0.131 0.000 1.171 444 M CA -0.026 55.316 55.300 0.071 0.000 0.993 444 M CB 0.594 33.227 32.600 0.055 0.000 1.685 444 M HN 0.134 nan 8.290 nan 0.000 0.479 445 G N -0.806 108.055 108.800 0.102 0.000 2.556 445 G HA2 0.466 4.427 3.960 0.001 0.000 0.294 445 G HA3 0.466 4.427 3.960 0.001 0.000 0.294 445 G C -1.346 173.591 174.900 0.062 0.000 1.516 445 G CA -0.240 44.912 45.100 0.086 0.000 0.824 445 G HN 0.239 nan 8.290 nan 0.000 0.535 446 S N 0.000 115.726 115.700 0.043 0.000 2.498 446 S HA 0.000 4.471 4.470 0.001 0.000 0.327 446 S CA 0.000 58.220 58.200 0.034 0.000 1.107 446 S CB 0.000 63.220 63.200 0.033 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517