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 1mk2_1_A DATA FIRST_RESID 219 DATA SEQUENCE DLQPVTYCEP AFWCSISYYE LNQRVGETFH ASQPSMTVDG FTDPSNSERF DATA SEQUENCE CLGLLSNVNR NAAVELTRRH IGRGVRLYYI GGEVFAECLS DSAIFVQSPN DATA SEQUENCE CNQRYGWHPA TVCKIPPGCN LKIFNNQEFA ALLAQSVNQG FEAVYQLTRM DATA SEQUENCE CTIRMSFVKG WGAEYRRQTV TSTPCWIELH LNGPLQWLDK VLTQMGS 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 219 D HA 0.000 nan 4.640 nan 0.000 0.175 219 D C 0.000 176.311 176.300 0.019 0.000 2.045 219 D CA 0.000 54.009 54.000 0.015 0.000 0.868 219 D CB 0.000 40.808 40.800 0.013 0.000 0.688 220 L N 2.591 123.826 121.223 0.021 0.000 2.272 220 L HA 0.468 4.808 4.340 0.000 0.000 0.284 220 L C -0.669 176.221 176.870 0.033 0.000 1.045 220 L CA -0.318 54.538 54.840 0.026 0.000 0.842 220 L CB 1.325 43.398 42.059 0.023 0.000 1.224 220 L HN 0.282 nan 8.230 nan 0.000 0.430 221 Q N 5.304 125.127 119.800 0.039 0.000 2.290 221 Q HA 0.397 4.737 4.340 0.000 0.000 0.259 221 Q C -2.123 173.917 176.000 0.066 0.000 0.941 221 Q CA -1.671 54.161 55.803 0.048 0.000 0.912 221 Q CB 2.023 30.789 28.738 0.046 0.000 1.244 221 Q HN 0.343 nan 8.270 nan 0.000 0.441 222 P HA 0.123 nan 4.420 nan 0.000 0.271 222 P C -0.791 176.593 177.300 0.140 0.000 1.226 222 P CA -0.132 63.030 63.100 0.103 0.000 0.765 222 P CB 0.702 32.455 31.700 0.088 0.000 0.835 223 V N 3.972 124.011 119.914 0.209 0.000 2.378 223 V HA 0.268 4.388 4.120 0.000 0.000 0.288 223 V C 0.481 176.867 176.094 0.486 0.000 1.016 223 V CA -0.272 62.215 62.300 0.312 0.000 0.840 223 V CB 1.581 33.597 31.823 0.321 0.000 0.994 223 V HN 0.578 nan 8.190 nan 0.000 0.431 224 T N 4.072 118.802 114.554 0.292 0.000 2.902 224 T HA 0.438 4.788 4.350 0.000 0.000 0.283 224 T C -0.622 173.895 174.700 -0.305 0.000 1.009 224 T CA -0.244 61.907 62.100 0.085 0.000 1.051 224 T CB 1.200 70.075 68.868 0.013 0.000 0.999 224 T HN 0.526 nan 8.240 nan 0.000 0.474 225 Y N 2.547 122.211 120.300 -1.061 0.000 2.346 225 Y HA 0.405 4.955 4.550 0.000 0.000 0.330 225 Y C 0.129 175.751 175.900 -0.464 0.000 1.178 225 Y CA -1.393 55.910 58.100 -1.327 0.000 1.331 225 Y CB 0.218 37.775 38.460 -1.506 0.000 1.253 225 Y HN 0.856 nan 8.280 nan 0.000 0.529 226 C N 5.842 124.580 119.300 -0.936 0.000 2.381 226 C HA 0.419 4.879 4.460 0.000 0.000 0.328 226 C C -0.405 174.117 174.990 -0.781 0.000 1.190 226 C CA -1.191 57.450 59.018 -0.628 0.000 1.369 226 C CB 0.373 27.948 27.740 -0.276 0.000 2.029 226 C HN 0.970 nan 8.230 nan 0.000 0.448 227 E N 5.420 125.296 120.200 -0.540 0.000 2.498 227 E HA 0.199 4.549 4.350 0.000 0.000 0.252 227 E C -1.456 175.063 176.600 -0.135 0.000 1.025 227 E CA -0.436 55.836 56.400 -0.214 0.000 0.938 227 E CB 0.757 30.486 29.700 0.048 0.000 0.947 227 E HN 0.682 nan 8.360 nan 0.000 0.478 228 P HA 0.068 nan 4.420 nan 0.000 0.274 228 P C -0.053 177.236 177.300 -0.019 0.000 1.256 228 P CA -0.147 62.939 63.100 -0.023 0.000 0.795 228 P CB 1.089 32.813 31.700 0.040 0.000 1.038 229 A N 0.696 123.515 122.820 -0.001 0.000 1.841 229 A HA -0.034 4.286 4.320 0.000 0.000 0.214 229 A C 0.833 178.322 177.584 -0.159 0.000 1.195 229 A CA 1.091 53.069 52.037 -0.099 0.000 0.611 229 A CB -1.180 17.764 19.000 -0.094 0.000 0.835 229 A HN 0.500 nan 8.150 nan 0.000 0.443 230 F N 0.495 120.420 119.950 -0.042 0.000 2.334 230 F HA 0.231 4.758 4.527 0.000 0.000 0.367 230 F C 1.209 176.957 175.800 -0.087 0.000 1.115 230 F CA -1.010 56.941 58.000 -0.082 0.000 1.116 230 F CB 0.741 39.662 39.000 -0.133 0.000 1.230 230 F HN 0.551 nan 8.300 nan 0.000 0.484 231 W N 2.682 123.953 121.300 -0.048 0.000 2.699 231 W HA 0.202 4.862 4.660 0.000 0.000 0.249 231 W C -0.043 176.477 176.519 0.002 0.000 1.280 231 W CA -0.119 57.134 57.345 -0.154 0.000 1.345 231 W CB -1.180 27.929 29.460 -0.584 0.000 1.128 231 W HN 0.519 nan 8.180 nan 0.000 0.642 232 C N 0.875 119.854 119.300 -0.535 0.000 3.292 232 C HA 0.701 5.161 4.460 0.000 0.000 0.338 232 C C -0.316 174.460 174.990 -0.356 0.000 1.323 232 C CA -0.416 58.346 59.018 -0.426 0.000 1.232 232 C CB 1.399 28.741 27.740 -0.662 0.000 1.517 232 C HN 0.329 nan 8.230 nan 0.000 0.470 233 S N 1.165 116.763 115.700 -0.170 0.000 2.542 233 S HA 0.869 5.339 4.470 0.000 0.000 0.293 233 S C -1.066 173.448 174.600 -0.142 0.000 1.089 233 S CA -0.621 57.472 58.200 -0.179 0.000 0.961 233 S CB 1.216 64.374 63.200 -0.070 0.000 1.062 233 S HN 0.936 nan 8.310 nan 0.000 0.483 234 I N 1.807 122.267 120.570 -0.182 0.000 2.465 234 I HA 0.481 4.652 4.170 0.000 0.000 0.291 234 I C -0.377 175.712 176.117 -0.046 0.000 1.014 234 I CA -0.567 60.699 61.300 -0.058 0.000 1.093 234 I CB 2.309 40.340 38.000 0.051 0.000 1.267 234 I HN 0.591 nan 8.210 nan 0.000 0.431 235 S N 4.359 120.081 115.700 0.036 0.000 2.502 235 S HA 0.472 4.942 4.470 0.000 0.000 0.304 235 S C -1.109 173.444 174.600 -0.079 0.000 1.097 235 S CA -0.476 57.684 58.200 -0.066 0.000 1.045 235 S CB 1.403 64.530 63.200 -0.121 0.000 1.019 235 S HN 0.443 nan 8.310 nan 0.000 0.481 236 Y N 2.828 122.934 120.300 -0.323 0.000 2.387 236 Y HA 0.667 5.217 4.550 0.000 0.000 0.330 236 Y C -1.541 173.873 175.900 -0.810 0.000 1.133 236 Y CA -1.139 56.747 58.100 -0.355 0.000 1.152 236 Y CB 0.631 38.983 38.460 -0.182 0.000 1.215 236 Y HN 0.653 nan 8.280 nan 0.000 0.466 237 Y N 2.120 121.661 120.300 -1.265 0.000 2.534 237 Y HA 0.412 4.962 4.550 0.000 0.000 0.345 237 Y C -0.899 174.304 175.900 -1.161 0.000 1.031 237 Y CA -1.192 56.113 58.100 -1.325 0.000 1.022 237 Y CB 2.114 39.437 38.460 -1.896 0.000 1.292 237 Y HN 0.482 nan 8.280 nan 0.000 0.459 238 E N 4.202 124.092 120.200 -0.517 0.000 2.186 238 E HA 0.519 4.869 4.350 0.000 0.000 0.255 238 E C -0.399 176.190 176.600 -0.019 0.000 0.881 238 E CA -0.278 55.983 56.400 -0.233 0.000 0.752 238 E CB 1.364 30.939 29.700 -0.208 0.000 1.176 238 E HN 0.653 nan 8.360 nan 0.000 0.421 239 L N 1.803 123.107 121.223 0.134 0.000 5.895 239 L HA -0.449 3.891 4.340 0.000 0.000 0.053 239 L C 1.228 178.239 176.870 0.235 0.000 2.741 239 L CA 1.926 56.858 54.840 0.152 0.000 1.500 239 L CB -1.167 40.924 42.059 0.053 0.000 2.928 239 L HN 0.639 nan 8.230 nan 0.000 1.023 240 N N -0.187 118.584 118.700 0.119 0.000 2.236 240 N HA 0.116 4.857 4.740 0.000 0.000 0.196 240 N C 0.111 175.691 175.510 0.117 0.000 1.114 240 N CA 0.167 53.289 53.050 0.120 0.000 0.859 240 N CB 0.272 38.793 38.487 0.056 0.000 0.982 240 N HN 0.469 nan 8.380 nan 0.000 0.493 241 Q N 1.373 121.221 119.800 0.080 0.000 2.274 241 Q HA 0.253 4.594 4.340 0.000 0.000 0.256 241 Q C -0.448 175.555 176.000 0.005 0.000 0.927 241 Q CA -0.676 55.147 55.803 0.033 0.000 0.939 241 Q CB 1.023 29.750 28.738 -0.019 0.000 1.201 241 Q HN 0.319 nan 8.270 nan 0.000 0.426 242 R N 2.459 122.954 120.500 -0.007 0.000 2.490 242 R HA 0.517 4.857 4.340 0.000 0.000 0.280 242 R C -1.296 174.811 176.300 -0.321 0.000 1.077 242 R CA -0.326 55.574 56.100 -0.333 0.000 1.065 242 R CB 0.689 30.784 30.300 -0.342 0.000 1.003 242 R HN 0.513 nan 8.270 nan 0.000 0.470 243 V N 4.165 123.815 119.914 -0.441 0.000 2.656 243 V HA 0.681 4.801 4.120 0.000 0.000 0.307 243 V C 0.410 176.491 176.094 -0.021 0.000 1.051 243 V CA 0.070 62.254 62.300 -0.193 0.000 0.893 243 V CB 1.263 32.968 31.823 -0.197 0.000 0.999 243 V HN 1.172 nan 8.190 nan 0.000 0.426 244 G N 4.380 113.195 108.800 0.025 0.000 2.782 244 G HA2 -0.132 3.828 3.960 0.000 0.000 0.228 244 G HA3 -0.132 3.828 3.960 0.000 0.000 0.228 244 G C -0.555 174.362 174.900 0.027 0.000 1.372 244 G CA -0.115 45.031 45.100 0.076 0.000 0.862 244 G HN 0.791 nan 8.290 nan 0.000 0.547 245 E N -0.890 119.340 120.200 0.049 0.000 2.254 245 E HA 0.561 4.911 4.350 0.000 0.000 0.261 245 E C -0.044 176.510 176.600 -0.076 0.000 1.051 245 E CA -0.522 55.866 56.400 -0.020 0.000 0.902 245 E CB 0.762 30.449 29.700 -0.022 0.000 1.168 245 E HN 0.426 nan 8.360 nan 0.000 0.423 246 T N 1.686 116.143 114.554 -0.163 0.000 2.752 246 T HA 0.096 4.446 4.350 0.000 0.000 0.295 246 T C -0.686 173.639 174.700 -0.624 0.000 0.923 246 T CA -0.028 61.873 62.100 -0.332 0.000 1.112 246 T CB -0.286 68.397 68.868 -0.308 0.000 0.884 246 T HN 0.230 nan 8.240 nan 0.000 0.525 247 F N 5.294 124.704 119.950 -0.899 0.000 2.420 247 F HA 0.259 4.786 4.527 0.000 0.000 0.352 247 F C 0.537 175.785 175.800 -0.920 0.000 1.108 247 F CA -0.622 56.755 58.000 -1.039 0.000 1.162 247 F CB 0.474 38.340 39.000 -1.890 0.000 1.118 247 F HN 0.544 nan 8.300 nan 0.000 0.510 248 H N 5.371 123.870 119.070 -0.952 0.000 2.476 248 H HA 0.475 5.031 4.556 0.000 0.000 0.328 248 H C -0.388 174.694 175.328 -0.410 0.000 1.073 248 H CA -0.709 54.998 56.048 -0.570 0.000 1.229 248 H CB 1.454 30.824 29.762 -0.654 0.000 1.432 248 H HN 0.758 nan 8.280 nan 0.000 0.477 249 A N 2.439 125.174 122.820 -0.141 0.000 2.354 249 A HA 0.277 4.597 4.320 0.000 0.000 0.281 249 A C 1.101 178.677 177.584 -0.012 0.000 1.174 249 A CA -0.113 51.851 52.037 -0.121 0.000 0.828 249 A CB 0.258 18.797 19.000 -0.768 0.000 1.099 249 A HN 0.824 nan 8.150 nan 0.000 0.516 250 S N 1.841 117.611 115.700 0.118 0.000 2.599 250 S HA 0.155 4.625 4.470 0.000 0.000 0.236 250 S C 0.729 175.410 174.600 0.133 0.000 1.077 250 S CA 0.024 58.175 58.200 -0.083 0.000 0.906 250 S CB -0.206 62.787 63.200 -0.345 0.000 0.804 250 S HN 0.655 nan 8.310 nan 0.000 0.497 251 Q N 2.142 122.097 119.800 0.258 0.000 2.260 251 Q HA 0.432 4.772 4.340 0.000 0.000 0.238 251 Q C -1.764 174.440 176.000 0.340 0.000 0.948 251 Q CA -2.252 53.699 55.803 0.247 0.000 0.895 251 Q CB 1.025 29.872 28.738 0.181 0.000 1.218 251 Q HN 0.127 nan 8.270 nan 0.000 0.470 252 P HA -0.102 nan 4.420 nan 0.000 0.217 252 P C -0.262 177.105 177.300 0.112 0.000 1.150 252 P CA 0.928 64.075 63.100 0.078 0.000 0.832 252 P CB 0.490 32.243 31.700 0.089 0.000 0.787 253 S N -0.303 115.476 115.700 0.132 0.000 2.736 253 S HA 0.644 5.114 4.470 0.000 0.000 0.285 253 S C -0.385 174.239 174.600 0.039 0.000 1.163 253 S CA -0.788 57.427 58.200 0.024 0.000 1.025 253 S CB 0.028 63.220 63.200 -0.013 0.000 1.030 253 S HN 0.073 nan 8.310 nan 0.000 0.486 254 M N 2.648 122.279 119.600 0.052 0.000 2.948 254 M HA 0.805 5.285 4.480 0.000 0.000 0.278 254 M C -0.954 175.359 176.300 0.020 0.000 1.293 254 M CA -0.770 54.581 55.300 0.085 0.000 0.777 254 M CB 1.622 34.347 32.600 0.208 0.000 1.713 254 M HN 0.505 nan 8.290 nan 0.000 0.444 255 T N -1.313 113.254 114.554 0.020 0.000 2.883 255 T HA 0.761 5.111 4.350 0.000 0.000 0.296 255 T C -1.233 173.439 174.700 -0.047 0.000 1.117 255 T CA -0.756 61.343 62.100 -0.001 0.000 1.006 255 T CB 1.893 70.757 68.868 -0.007 0.000 1.191 255 T HN 0.607 nan 8.240 nan 0.000 0.508 256 V N 2.831 122.721 119.914 -0.040 0.000 2.380 256 V HA 0.527 4.647 4.120 0.000 0.000 0.286 256 V C -0.926 175.017 176.094 -0.252 0.000 1.015 256 V CA -0.676 61.536 62.300 -0.146 0.000 0.834 256 V CB 0.783 32.630 31.823 0.042 0.000 1.009 256 V HN 1.151 nan 8.190 nan 0.000 0.428 257 D N 3.266 123.402 120.400 -0.441 0.000 2.689 257 D HA 0.618 5.258 4.640 0.000 0.000 0.255 257 D C 0.800 176.643 176.300 -0.762 0.000 1.113 257 D CA -0.218 53.407 54.000 -0.625 0.000 1.115 257 D CB 1.743 42.127 40.800 -0.693 0.000 1.334 257 D HN 0.399 nan 8.370 nan 0.000 0.621 258 G N -1.122 107.177 108.800 -0.834 0.000 3.774 258 G HA2 0.217 4.177 3.960 0.000 0.000 0.287 258 G HA3 0.217 4.177 3.960 0.000 0.000 0.287 258 G C -0.589 174.068 174.900 -0.403 0.000 1.030 258 G CA -0.414 44.312 45.100 -0.623 0.000 0.824 258 G HN 0.163 nan 8.290 nan 0.000 0.518 259 F N 1.619 121.443 119.950 -0.211 0.000 2.506 259 F HA 0.231 4.758 4.527 0.000 0.000 0.351 259 F C 1.780 177.501 175.800 -0.131 0.000 1.136 259 F CA -0.625 57.289 58.000 -0.142 0.000 1.298 259 F CB 0.961 39.897 39.000 -0.107 0.000 1.145 259 F HN 0.006 nan 8.300 nan 0.000 0.593 260 T N -1.247 113.388 114.554 0.137 0.000 3.535 260 T HA 0.172 4.522 4.350 0.000 0.000 0.238 260 T C -0.234 174.487 174.700 0.035 0.000 0.909 260 T CA -0.529 61.596 62.100 0.042 0.000 0.928 260 T CB -0.955 67.927 68.868 0.024 0.000 1.134 260 T HN 0.337 nan 8.240 nan 0.000 0.627 261 D N 2.696 123.131 120.400 0.057 0.000 2.299 261 D HA 0.335 4.975 4.640 0.000 0.000 0.243 261 D C -2.674 173.655 176.300 0.048 0.000 0.982 261 D CA -1.951 52.073 54.000 0.041 0.000 0.924 261 D CB 2.061 42.886 40.800 0.042 0.000 1.238 261 D HN 0.131 nan 8.370 nan 0.000 0.484 262 P HA 0.058 nan 4.420 nan 0.000 0.276 262 P C -0.102 177.260 177.300 0.102 0.000 1.253 262 P CA -0.126 63.014 63.100 0.067 0.000 0.766 262 P CB 0.676 32.408 31.700 0.053 0.000 0.845 263 S N 3.245 119.034 115.700 0.147 0.000 2.572 263 S HA 0.100 4.570 4.470 0.000 0.000 0.262 263 S C 0.746 175.490 174.600 0.239 0.000 1.375 263 S CA -0.029 58.311 58.200 0.233 0.000 0.996 263 S CB -0.059 63.384 63.200 0.405 0.000 0.892 263 S HN 0.734 nan 8.310 nan 0.000 0.562 264 N N -1.781 117.109 118.700 0.317 0.000 3.106 264 N HA 0.151 4.891 4.740 0.000 0.000 0.253 264 N C 0.684 176.393 175.510 0.332 0.000 1.506 264 N CA -0.154 53.042 53.050 0.244 0.000 0.876 264 N CB 0.715 39.294 38.487 0.153 0.000 1.452 264 N HN 0.476 nan 8.380 nan 0.000 0.542 265 S N -0.408 115.406 115.700 0.191 0.000 2.400 265 S HA -0.225 4.245 4.470 0.000 0.000 0.234 265 S C 0.842 175.629 174.600 0.311 0.000 1.049 265 S CA 1.442 59.748 58.200 0.178 0.000 1.039 265 S CB -0.428 62.830 63.200 0.097 0.000 0.856 265 S HN 0.611 nan 8.310 nan 0.000 0.465 266 E N 1.080 121.440 120.200 0.266 0.000 2.498 266 E HA 0.255 4.605 4.350 0.000 0.000 0.203 266 E C 0.528 177.240 176.600 0.187 0.000 1.013 266 E CA 0.039 56.574 56.400 0.225 0.000 0.927 266 E CB 0.488 30.273 29.700 0.142 0.000 1.012 266 E HN 0.827 nan 8.360 nan 0.000 0.482 267 R N 0.139 120.765 120.500 0.209 0.000 2.603 267 R HA 0.139 4.479 4.340 0.000 0.000 0.280 267 R C -1.695 174.615 176.300 0.017 0.000 1.185 267 R CA -0.553 55.592 56.100 0.075 0.000 1.039 267 R CB 0.021 30.378 30.300 0.095 0.000 1.247 267 R HN -0.159 nan 8.270 nan 0.000 0.413 268 F N 5.928 125.560 119.950 -0.530 0.000 2.359 268 F HA 0.413 4.940 4.527 0.000 0.000 0.355 268 F C -0.599 174.969 175.800 -0.388 0.000 1.132 268 F CA -1.447 56.108 58.000 -0.742 0.000 1.246 268 F CB -0.073 38.052 39.000 -1.458 0.000 1.569 268 F HN 0.537 nan 8.300 nan 0.000 0.561 269 C N 5.638 124.844 119.300 -0.157 0.000 2.652 269 C HA 0.246 4.706 4.460 0.000 0.000 0.412 269 C C 1.751 176.453 174.990 -0.480 0.000 1.294 269 C CA -0.419 58.432 59.018 -0.278 0.000 2.127 269 C CB 0.303 28.006 27.740 -0.063 0.000 2.691 269 C HN 0.836 nan 8.230 nan 0.000 0.615 270 L N 1.752 122.631 121.223 -0.574 0.000 2.817 270 L HA 0.225 4.566 4.340 0.000 0.000 0.248 270 L C 2.378 179.014 176.870 -0.391 0.000 1.133 270 L CA 0.554 54.994 54.840 -0.666 0.000 0.935 270 L CB -0.609 40.806 42.059 -1.072 0.000 1.266 270 L HN 0.968 nan 8.230 nan 0.000 0.535 271 G N 1.095 109.734 108.800 -0.269 0.000 2.450 271 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 271 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 271 G C 1.415 176.261 174.900 -0.090 0.000 1.130 271 G CA 0.651 45.664 45.100 -0.145 0.000 0.760 271 G HN 0.278 nan 8.290 nan 0.000 0.557 272 L N 0.327 121.500 121.223 -0.083 0.000 2.591 272 L HA 0.226 4.566 4.340 0.000 0.000 0.228 272 L C 0.121 176.972 176.870 -0.032 0.000 1.133 272 L CA -0.576 54.240 54.840 -0.039 0.000 0.880 272 L CB -0.068 41.983 42.059 -0.014 0.000 1.033 272 L HN 0.043 nan 8.230 nan 0.000 0.450 273 L N 0.960 122.148 121.223 -0.059 0.000 2.360 273 L HA 0.164 4.504 4.340 0.000 0.000 0.276 273 L C 0.594 177.475 176.870 0.020 0.000 1.121 273 L CA 0.429 55.264 54.840 -0.008 0.000 0.845 273 L CB 0.856 42.916 42.059 0.001 0.000 1.143 273 L HN 0.100 nan 8.230 nan 0.000 0.452 274 S N 3.239 118.953 115.700 0.023 0.000 2.565 274 S HA 0.572 5.043 4.470 0.000 0.000 0.290 274 S C -0.210 174.402 174.600 0.019 0.000 1.150 274 S CA -0.928 57.283 58.200 0.019 0.000 1.058 274 S CB 2.070 65.276 63.200 0.010 0.000 1.032 274 S HN 0.652 nan 8.310 nan 0.000 0.510 275 N N 1.453 120.161 118.700 0.013 0.000 2.581 275 N HA 0.213 4.953 4.740 0.000 0.000 0.279 275 N C 0.252 175.763 175.510 0.000 0.000 1.124 275 N CA -0.548 52.502 53.050 0.000 0.000 0.833 275 N CB 1.261 39.743 38.487 -0.008 0.000 1.338 275 N HN 0.359 nan 8.380 nan 0.000 0.533 276 V N 3.022 122.935 119.914 -0.001 0.000 2.660 276 V HA -0.219 3.901 4.120 0.000 0.000 0.257 276 V C 1.107 177.202 176.094 0.000 0.000 1.088 276 V CA 1.653 63.953 62.300 0.000 0.000 1.106 276 V CB -0.624 31.198 31.823 -0.001 0.000 0.686 276 V HN 0.712 nan 8.190 nan 0.000 0.481 277 N N -0.858 117.841 118.700 -0.002 0.000 2.280 277 N HA 0.117 4.857 4.740 0.000 0.000 0.192 277 N C 0.722 176.232 175.510 0.000 0.000 1.109 277 N CA -0.190 52.859 53.050 -0.001 0.000 0.855 277 N CB -0.063 38.422 38.487 -0.003 0.000 0.974 277 N HN 0.395 nan 8.380 nan 0.000 0.482 278 R N 1.696 122.197 120.500 0.001 0.000 2.583 278 R HA -0.033 4.307 4.340 0.000 0.000 0.274 278 R C -0.213 176.092 176.300 0.009 0.000 0.998 278 R CA 0.286 56.390 56.100 0.006 0.000 1.081 278 R CB 0.101 30.408 30.300 0.012 0.000 0.940 278 R HN 0.377 nan 8.270 nan 0.000 0.413 279 N N 2.775 121.481 118.700 0.011 0.000 2.592 279 N HA 0.398 5.138 4.740 0.000 0.000 0.292 279 N C 0.333 175.852 175.510 0.015 0.000 1.260 279 N CA -0.301 52.755 53.050 0.011 0.000 0.910 279 N CB 0.933 39.426 38.487 0.009 0.000 1.257 279 N HN 0.414 nan 8.380 nan 0.000 0.569 280 A N -0.049 122.780 122.820 0.015 0.000 1.892 280 A HA -0.113 4.207 4.320 0.000 0.000 0.218 280 A C 2.184 179.780 177.584 0.020 0.000 1.188 280 A CA 2.336 54.384 52.037 0.018 0.000 0.631 280 A CB -1.758 17.251 19.000 0.016 0.000 0.822 280 A HN 0.844 nan 8.150 nan 0.000 0.447 281 A N -0.631 122.199 122.820 0.016 0.000 1.883 281 A HA -0.050 4.271 4.320 0.000 0.000 0.217 281 A C 2.276 179.873 177.584 0.023 0.000 1.186 281 A CA 2.026 54.071 52.037 0.014 0.000 0.624 281 A CB -1.104 17.902 19.000 0.010 0.000 0.822 281 A HN 0.434 nan 8.150 nan 0.000 0.444 282 V N 0.984 120.915 119.914 0.028 0.000 2.233 282 V HA -0.347 3.773 4.120 0.000 0.000 0.247 282 V C 2.670 178.794 176.094 0.050 0.000 1.050 282 V CA 2.596 64.921 62.300 0.042 0.000 1.010 282 V CB -1.129 30.714 31.823 0.034 0.000 0.637 282 V HN 0.937 nan 8.190 nan 0.000 0.444 283 E N 0.497 120.722 120.200 0.041 0.000 2.070 283 E HA -0.257 4.093 4.350 0.000 0.000 0.197 283 E C 2.196 178.831 176.600 0.059 0.000 1.004 283 E CA 2.031 58.457 56.400 0.043 0.000 0.805 283 E CB -0.578 29.141 29.700 0.032 0.000 0.744 283 E HN 0.528 nan 8.360 nan 0.000 0.451 284 L N 0.808 122.066 121.223 0.057 0.000 2.013 284 L HA -0.201 4.139 4.340 0.000 0.000 0.212 284 L C 2.724 179.662 176.870 0.114 0.000 1.073 284 L CA 2.053 56.943 54.840 0.082 0.000 0.753 284 L CB -0.848 41.237 42.059 0.044 0.000 0.890 284 L HN 0.353 nan 8.230 nan 0.000 0.432 285 T N -1.045 113.539 114.554 0.049 0.000 2.777 285 T HA -0.177 4.173 4.350 0.000 0.000 0.266 285 T C 1.935 176.715 174.700 0.134 0.000 1.040 285 T CA 1.026 63.150 62.100 0.040 0.000 1.141 285 T CB -0.204 68.691 68.868 0.046 0.000 0.868 285 T HN 0.257 nan 8.240 nan 0.000 0.444 286 R N 0.731 121.285 120.500 0.091 0.000 2.211 286 R HA -0.022 4.318 4.340 0.000 0.000 0.240 286 R C 2.514 178.817 176.300 0.004 0.000 1.144 286 R CA 1.001 57.116 56.100 0.024 0.000 0.992 286 R CB -0.138 30.171 30.300 0.015 0.000 0.869 286 R HN 0.382 nan 8.270 nan 0.000 0.462 287 R N -1.024 119.543 120.500 0.112 0.000 2.153 287 R HA -0.052 4.288 4.340 0.000 0.000 0.218 287 R C 1.041 177.320 176.300 -0.035 0.000 1.072 287 R CA 0.947 57.075 56.100 0.047 0.000 0.990 287 R CB -0.018 30.327 30.300 0.075 0.000 0.889 287 R HN 0.375 nan 8.270 nan 0.000 0.452 288 H N -0.539 118.514 119.070 -0.030 0.000 2.539 288 H HA 0.094 4.650 4.556 0.000 0.000 0.269 288 H C 1.312 176.611 175.328 -0.049 0.000 0.980 288 H CA 0.067 56.108 56.048 -0.012 0.000 1.152 288 H CB 0.129 29.916 29.762 0.041 0.000 1.407 288 H HN 0.009 nan 8.280 nan 0.000 0.564 289 I N -0.004 120.529 120.570 -0.061 0.000 2.076 289 I HA -0.121 4.049 4.170 0.000 0.000 0.237 289 I C 2.128 178.092 176.117 -0.255 0.000 1.059 289 I CA 1.718 62.866 61.300 -0.252 0.000 1.317 289 I CB -0.890 36.702 38.000 -0.680 0.000 1.037 289 I HN 0.506 nan 8.210 nan 0.000 0.398 290 G N -0.223 108.353 108.800 -0.374 0.000 2.536 290 G HA2 -0.398 3.562 3.960 0.000 0.000 0.280 290 G HA3 -0.398 3.562 3.960 0.000 0.000 0.280 290 G C 1.246 175.680 174.900 -0.776 0.000 1.152 290 G CA 0.537 45.383 45.100 -0.423 0.000 0.970 290 G HN 0.255 nan 8.290 nan 0.000 0.549 291 R N 1.764 122.058 120.500 -0.343 0.000 2.193 291 R HA 0.238 4.579 4.340 0.000 0.000 0.229 291 R C 2.210 178.380 176.300 -0.216 0.000 1.110 291 R CA 2.014 57.992 56.100 -0.204 0.000 0.988 291 R CB -0.712 29.623 30.300 0.060 0.000 0.871 291 R HN 2.024 nan 8.270 nan 0.000 0.458 292 G N -0.012 108.675 108.800 -0.188 0.000 2.536 292 G HA2 -0.330 3.630 3.960 0.000 0.000 0.280 292 G HA3 -0.330 3.630 3.960 0.000 0.000 0.280 292 G C -0.521 174.477 174.900 0.162 0.000 1.152 292 G CA -0.096 44.986 45.100 -0.030 0.000 0.970 292 G HN 0.316 nan 8.290 nan 0.000 0.549 293 V N 1.164 121.199 119.914 0.201 0.000 2.709 293 V HA 0.781 4.901 4.120 0.000 0.000 0.308 293 V C 0.173 176.332 176.094 0.109 0.000 1.062 293 V CA 0.072 62.477 62.300 0.175 0.000 0.901 293 V CB 1.691 33.633 31.823 0.199 0.000 1.003 293 V HN 1.118 nan 8.190 nan 0.000 0.425 294 R N 5.607 126.154 120.500 0.079 0.000 2.312 294 R HA 0.676 5.016 4.340 0.000 0.000 0.311 294 R C -1.401 174.877 176.300 -0.038 0.000 1.004 294 R CA -0.403 55.666 56.100 -0.053 0.000 0.902 294 R CB 1.080 31.274 30.300 -0.177 0.000 1.073 294 R HN 0.792 nan 8.270 nan 0.000 0.457 295 L N 5.329 126.529 121.223 -0.039 0.000 2.317 295 L HA 0.484 4.824 4.340 0.000 0.000 0.281 295 L C -1.060 175.844 176.870 0.057 0.000 1.024 295 L CA -0.892 54.057 54.840 0.181 0.000 0.810 295 L CB 1.388 43.693 42.059 0.409 0.000 1.240 295 L HN 0.683 nan 8.230 nan 0.000 0.427 296 Y N 1.600 122.029 120.300 0.216 0.000 2.425 296 Y HA 0.442 4.992 4.550 0.000 0.000 0.344 296 Y C -0.793 175.061 175.900 -0.077 0.000 0.969 296 Y CA -0.811 57.335 58.100 0.078 0.000 1.052 296 Y CB 2.088 40.589 38.460 0.068 0.000 1.215 296 Y HN 0.371 nan 8.280 nan 0.000 0.451 297 Y N 5.075 125.180 120.300 -0.324 0.000 2.409 297 Y HA 0.816 5.366 4.550 0.000 0.000 0.343 297 Y C -1.097 174.675 175.900 -0.214 0.000 0.973 297 Y CA -1.713 56.059 58.100 -0.546 0.000 1.064 297 Y CB 1.224 38.813 38.460 -1.451 0.000 1.207 297 Y HN 0.509 nan 8.280 nan 0.000 0.452 298 I N 2.617 122.867 120.570 -0.534 0.000 2.735 298 I HA 0.532 4.702 4.170 0.000 0.000 0.287 298 I C 0.310 176.211 176.117 -0.361 0.000 1.452 298 I CA -0.845 60.277 61.300 -0.297 0.000 1.061 298 I CB 1.730 39.670 38.000 -0.099 0.000 1.383 298 I HN 0.871 nan 8.210 nan 0.000 0.425 299 G N 3.532 112.177 108.800 -0.259 0.000 2.296 299 G HA2 0.033 3.993 3.960 0.000 0.000 0.282 299 G HA3 0.033 3.993 3.960 0.000 0.000 0.282 299 G C 1.180 175.936 174.900 -0.241 0.000 1.014 299 G CA 0.855 45.860 45.100 -0.159 0.000 0.812 299 G HN 2.523 nan 8.290 nan 0.000 0.508 300 G N -1.836 106.627 108.800 -0.562 0.000 2.189 300 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 300 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 300 G C 0.180 174.913 174.900 -0.279 0.000 0.975 300 G CA 0.916 45.760 45.100 -0.426 0.000 0.644 300 G HN 0.902 nan 8.290 nan 0.000 0.537 301 E N -0.219 119.787 120.200 -0.322 0.000 2.266 301 E HA 0.591 4.941 4.350 0.000 0.000 0.277 301 E C -0.062 176.498 176.600 -0.067 0.000 1.018 301 E CA -0.492 55.837 56.400 -0.119 0.000 0.840 301 E CB 2.157 31.856 29.700 -0.002 0.000 1.082 301 E HN 0.258 nan 8.360 nan 0.000 0.395 302 V N 3.948 123.861 119.914 -0.001 0.000 2.443 302 V HA 0.382 4.502 4.120 0.000 0.000 0.293 302 V C -0.693 175.411 176.094 0.016 0.000 1.021 302 V CA -0.713 61.663 62.300 0.126 0.000 0.848 302 V CB 0.540 32.525 31.823 0.270 0.000 0.998 302 V HN 0.448 nan 8.190 nan 0.000 0.424 303 F N 2.154 122.205 119.950 0.169 0.000 2.497 303 F HA 0.880 5.408 4.527 0.000 0.000 0.331 303 F C 0.474 176.460 175.800 0.310 0.000 1.060 303 F CA -0.884 57.233 58.000 0.195 0.000 0.989 303 F CB 1.983 41.042 39.000 0.099 0.000 1.245 303 F HN 0.535 nan 8.300 nan 0.000 0.486 304 A N 1.471 124.560 122.820 0.449 0.000 2.411 304 A HA 0.523 4.843 4.320 0.000 0.000 0.285 304 A C -1.099 176.683 177.584 0.330 0.000 1.129 304 A CA -0.524 51.724 52.037 0.353 0.000 0.736 304 A CB 0.868 20.013 19.000 0.240 0.000 1.186 304 A HN 0.750 nan 8.150 nan 0.000 0.445 305 E N 1.862 122.271 120.200 0.349 0.000 2.133 305 E HA 0.333 4.683 4.350 0.000 0.000 0.274 305 E C -0.733 175.981 176.600 0.190 0.000 0.930 305 E CA -0.482 56.090 56.400 0.287 0.000 0.770 305 E CB 1.146 31.077 29.700 0.385 0.000 1.104 305 E HN 0.716 nan 8.360 nan 0.000 0.403 306 C N 7.367 126.754 119.300 0.145 0.000 2.595 306 C HA 0.197 4.657 4.460 0.000 0.000 0.374 306 C C 1.427 176.484 174.990 0.111 0.000 1.250 306 C CA -0.337 58.750 59.018 0.116 0.000 1.595 306 C CB -1.673 26.113 27.740 0.075 0.000 2.257 306 C HN 0.855 nan 8.230 nan 0.000 0.568 307 L N 4.537 125.827 121.223 0.110 0.000 2.249 307 L HA 0.081 4.421 4.340 0.000 0.000 0.207 307 L C 1.899 178.818 176.870 0.082 0.000 1.090 307 L CA 0.312 55.208 54.840 0.094 0.000 0.802 307 L CB -0.882 41.227 42.059 0.084 0.000 0.947 307 L HN 0.719 nan 8.230 nan 0.000 0.453 308 S N 0.271 116.022 115.700 0.085 0.000 2.553 308 S HA -0.121 4.349 4.470 0.000 0.000 0.271 308 S C 0.785 175.436 174.600 0.085 0.000 1.362 308 S CA -0.051 58.196 58.200 0.078 0.000 1.010 308 S CB 0.468 63.743 63.200 0.125 0.000 0.865 308 S HN 0.233 nan 8.310 nan 0.000 0.543 309 D N 0.918 121.367 120.400 0.082 0.000 2.350 309 D HA 0.200 4.840 4.640 0.000 0.000 0.213 309 D C -0.112 176.254 176.300 0.110 0.000 1.031 309 D CA 0.395 54.446 54.000 0.084 0.000 0.861 309 D CB 0.223 41.065 40.800 0.070 0.000 0.926 309 D HN 0.279 nan 8.370 nan 0.000 0.520 310 S N 0.467 116.252 115.700 0.141 0.000 2.475 310 S HA 0.637 5.107 4.470 0.000 0.000 0.298 310 S C 0.165 174.862 174.600 0.162 0.000 1.119 310 S CA -0.828 57.477 58.200 0.176 0.000 1.085 310 S CB 2.172 65.513 63.200 0.235 0.000 1.028 310 S HN 0.228 nan 8.310 nan 0.000 0.489 311 A N 2.872 125.769 122.820 0.129 0.000 2.475 311 A HA 0.482 4.802 4.320 0.000 0.000 0.239 311 A C 0.243 177.846 177.584 0.032 0.000 1.087 311 A CA -0.114 51.923 52.037 0.000 0.000 0.779 311 A CB -0.365 18.547 19.000 -0.148 0.000 1.036 311 A HN 0.861 nan 8.150 nan 0.000 0.506 312 I N -2.931 117.539 120.570 -0.166 0.000 2.846 312 I HA 0.842 5.012 4.170 0.000 0.000 0.307 312 I C -1.333 174.568 176.117 -0.360 0.000 1.053 312 I CA -0.903 60.373 61.300 -0.040 0.000 1.050 312 I CB 2.041 40.031 38.000 -0.017 0.000 1.239 312 I HN 0.380 nan 8.210 nan 0.000 0.439 313 F N 2.724 122.703 119.950 0.049 0.000 2.540 313 F HA 0.709 5.237 4.527 0.000 0.000 0.317 313 F C -0.313 175.526 175.800 0.065 0.000 1.104 313 F CA -0.931 57.083 58.000 0.022 0.000 0.913 313 F CB 2.183 41.176 39.000 -0.013 0.000 1.170 313 F HN 0.124 nan 8.300 nan 0.000 0.450 314 V N 2.395 122.367 119.914 0.098 0.000 2.604 314 V HA 0.458 4.578 4.120 0.000 0.000 0.305 314 V C -0.698 175.422 176.094 0.043 0.000 1.043 314 V CA -0.869 61.508 62.300 0.128 0.000 0.888 314 V CB 1.827 33.725 31.823 0.125 0.000 0.995 314 V HN 0.767 nan 8.190 nan 0.000 0.429 315 Q N 2.521 122.409 119.800 0.146 0.000 2.508 315 Q HA 0.453 4.793 4.340 0.000 0.000 0.247 315 Q C -0.705 175.390 176.000 0.157 0.000 1.047 315 Q CA -0.060 55.803 55.803 0.100 0.000 0.783 315 Q CB 1.310 30.166 28.738 0.196 0.000 1.172 315 Q HN 0.803 nan 8.270 nan 0.000 0.515 316 S N 4.065 119.860 115.700 0.159 0.000 2.474 316 S HA 0.433 4.903 4.470 0.000 0.000 0.321 316 S C -2.130 172.562 174.600 0.153 0.000 1.080 316 S CA -1.803 56.496 58.200 0.165 0.000 1.106 316 S CB 1.220 64.522 63.200 0.170 0.000 0.984 316 S HN 0.480 nan 8.310 nan 0.000 0.464 317 P HA -0.121 nan 4.420 nan 0.000 0.216 317 P C 1.600 178.945 177.300 0.074 0.000 1.150 317 P CA 0.713 63.878 63.100 0.108 0.000 0.837 317 P CB 0.066 31.833 31.700 0.111 0.000 0.786 318 N N -0.453 118.301 118.700 0.090 0.000 2.069 318 N HA -0.165 4.575 4.740 0.000 0.000 0.191 318 N C 1.570 176.979 175.510 -0.168 0.000 1.031 318 N CA 1.549 54.587 53.050 -0.020 0.000 0.852 318 N CB -0.887 37.591 38.487 -0.015 0.000 1.018 318 N HN 0.087 nan 8.380 nan 0.000 0.423 319 C N 1.308 120.528 119.300 -0.132 0.000 2.413 319 C HA -0.057 4.404 4.460 0.000 0.000 0.277 319 C C 2.453 177.228 174.990 -0.358 0.000 1.228 319 C CA 0.704 59.530 59.018 -0.319 0.000 1.731 319 C CB -1.525 26.248 27.740 0.054 0.000 2.042 319 C HN 0.556 nan 8.230 nan 0.000 0.468 320 N N 0.670 119.413 118.700 0.072 0.000 2.205 320 N HA -0.176 4.564 4.740 0.000 0.000 0.186 320 N C 1.607 177.100 175.510 -0.029 0.000 1.015 320 N CA 1.283 54.464 53.050 0.218 0.000 0.862 320 N CB -0.648 38.001 38.487 0.270 0.000 0.986 320 N HN 0.657 nan 8.380 nan 0.000 0.429 321 Q N 1.377 121.110 119.800 -0.110 0.000 1.967 321 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 321 Q C 0.933 176.804 176.000 -0.216 0.000 0.985 321 Q CA 1.184 56.908 55.803 -0.131 0.000 0.839 321 Q CB 0.032 28.696 28.738 -0.123 0.000 0.906 321 Q HN 0.520 nan 8.270 nan 0.000 0.423 322 R N -2.250 118.029 120.500 -0.369 0.000 2.896 322 R HA -0.002 4.338 4.340 0.000 0.000 0.258 322 R C 0.019 176.038 176.300 -0.468 0.000 1.240 322 R CA 0.008 55.859 56.100 -0.415 0.000 1.109 322 R CB -0.274 29.671 30.300 -0.592 0.000 1.081 322 R HN 0.260 nan 8.270 nan 0.000 0.562 323 Y N -1.560 118.436 120.300 -0.506 0.000 4.766 323 Y HA -0.267 4.283 4.550 0.000 0.000 0.263 323 Y C 1.488 177.064 175.900 -0.539 0.000 0.989 323 Y CA 1.566 59.211 58.100 -0.758 0.000 1.987 323 Y CB -2.319 35.069 38.460 -1.788 0.000 1.328 323 Y HN 1.130 nan 8.280 nan 0.000 0.489 324 G N -1.806 106.890 108.800 -0.173 0.000 2.233 324 G HA2 -0.320 3.640 3.960 0.000 0.000 0.270 324 G HA3 -0.320 3.640 3.960 0.000 0.000 0.270 324 G C 0.261 175.254 174.900 0.154 0.000 1.011 324 G CA 0.329 45.419 45.100 -0.016 0.000 0.762 324 G HN 0.391 nan 8.290 nan 0.000 0.511 325 W N -0.116 121.240 121.300 0.094 0.000 2.126 325 W HA 0.397 5.057 4.660 0.000 0.000 0.346 325 W C 1.152 177.719 176.519 0.080 0.000 1.279 325 W CA -1.052 56.349 57.345 0.093 0.000 1.259 325 W CB -0.086 29.436 29.460 0.104 0.000 1.133 325 W HN 0.208 nan 8.180 nan 0.000 0.592 326 H N 3.964 123.178 119.070 0.240 0.000 2.948 326 H HA -0.012 4.544 4.556 0.000 0.000 0.351 326 H C -1.771 173.625 175.328 0.115 0.000 1.079 326 H CA -0.592 55.528 56.048 0.121 0.000 1.407 326 H CB 0.765 30.560 29.762 0.056 0.000 1.373 326 H HN -0.114 nan 8.280 nan 0.000 0.605 327 P HA 0.084 nan 4.420 nan 0.000 0.271 327 P C -0.002 177.269 177.300 -0.048 0.000 1.220 327 P CA 1.014 64.007 63.100 -0.177 0.000 0.768 327 P CB 1.105 32.662 31.700 -0.239 0.000 0.848 328 A N 1.739 124.579 122.820 0.033 0.000 3.469 328 A HA -0.141 4.179 4.320 0.000 0.000 0.244 328 A C 0.771 178.356 177.584 0.002 0.000 1.181 328 A CA 0.943 53.007 52.037 0.044 0.000 1.418 328 A CB -3.090 15.944 19.000 0.056 0.000 1.060 328 A HN 0.733 nan 8.150 nan 0.000 0.897 329 T N -1.003 113.568 114.554 0.027 0.000 2.906 329 T HA 0.460 4.811 4.350 0.000 0.000 0.320 329 T C 0.110 174.678 174.700 -0.220 0.000 1.088 329 T CA 0.448 62.492 62.100 -0.093 0.000 1.120 329 T CB 1.193 70.002 68.868 -0.098 0.000 1.000 329 T HN 1.434 nan 8.240 nan 0.000 0.550 330 V N 2.950 122.629 119.914 -0.392 0.000 2.483 330 V HA 0.462 4.582 4.120 0.000 0.000 0.297 330 V C 0.693 176.575 176.094 -0.354 0.000 1.027 330 V CA -1.161 60.828 62.300 -0.520 0.000 0.855 330 V CB 0.702 31.829 31.823 -1.159 0.000 0.995 330 V HN 1.395 nan 8.190 nan 0.000 0.424 331 C N 2.612 121.753 119.300 -0.265 0.000 2.349 331 C HA 0.815 5.276 4.460 0.000 0.000 0.361 331 C C -0.085 174.815 174.990 -0.150 0.000 1.189 331 C CA -1.234 57.640 59.018 -0.239 0.000 2.155 331 C CB 1.095 28.661 27.740 -0.290 0.000 2.336 331 C HN 0.953 nan 8.230 nan 0.000 0.540 332 K N 1.096 121.369 120.400 -0.212 0.000 2.213 332 K HA 0.628 4.948 4.320 0.000 0.000 0.270 332 K C -1.232 175.184 176.600 -0.306 0.000 1.002 332 K CA -0.441 55.548 56.287 -0.496 0.000 0.868 332 K CB 0.611 32.842 32.500 -0.448 0.000 1.093 332 K HN 0.816 nan 8.250 nan 0.000 0.454 333 I N 7.854 128.233 120.570 -0.319 0.000 2.388 333 I HA 0.247 4.417 4.170 0.000 0.000 0.281 333 I C -1.963 174.071 176.117 -0.140 0.000 1.046 333 I CA -2.366 58.857 61.300 -0.128 0.000 1.187 333 I CB 1.238 39.218 38.000 -0.033 0.000 1.351 333 I HN 0.481 nan 8.210 nan 0.000 0.472 334 P HA 0.225 nan 4.420 nan 0.000 0.273 334 P C -2.606 174.693 177.300 -0.002 0.000 1.250 334 P CA -1.526 61.536 63.100 -0.064 0.000 0.793 334 P CB -0.288 31.387 31.700 -0.041 0.000 1.011 335 P HA 0.011 nan 4.420 nan 0.000 0.267 335 P C 1.089 178.418 177.300 0.047 0.000 1.200 335 P CA 1.561 64.689 63.100 0.047 0.000 0.772 335 P CB -0.285 31.447 31.700 0.054 0.000 0.855 336 G N 0.243 109.079 108.800 0.060 0.000 2.212 336 G HA2 -0.275 3.685 3.960 0.000 0.000 0.266 336 G HA3 -0.275 3.685 3.960 0.000 0.000 0.266 336 G C 0.231 175.168 174.900 0.062 0.000 0.978 336 G CA 0.215 45.350 45.100 0.059 0.000 0.632 336 G HN 0.662 nan 8.290 nan 0.000 0.537 337 C N 0.447 119.785 119.300 0.065 0.000 2.401 337 C HA 0.863 5.323 4.460 0.000 0.000 0.356 337 C C 0.377 175.432 174.990 0.108 0.000 1.192 337 C CA -0.142 58.919 59.018 0.072 0.000 2.028 337 C CB 1.317 29.087 27.740 0.050 0.000 2.344 337 C HN 0.944 nan 8.230 nan 0.000 0.525 338 N N -0.116 118.663 118.700 0.133 0.000 2.571 338 N HA 0.821 5.561 4.740 0.000 0.000 0.273 338 N C -1.547 174.091 175.510 0.214 0.000 1.340 338 N CA -0.729 52.442 53.050 0.202 0.000 0.789 338 N CB 1.238 39.867 38.487 0.236 0.000 1.514 338 N HN 0.603 nan 8.380 nan 0.000 0.499 339 L N -1.173 120.202 121.223 0.253 0.000 2.513 339 L HA 0.464 4.804 4.340 0.000 0.000 0.261 339 L C -1.195 175.682 176.870 0.012 0.000 0.945 339 L CA -0.597 54.345 54.840 0.170 0.000 0.848 339 L CB 2.062 44.215 42.059 0.158 0.000 1.334 339 L HN 0.788 nan 8.230 nan 0.000 0.407 340 K N 5.286 125.523 120.400 -0.273 0.000 2.228 340 K HA 0.236 4.556 4.320 0.000 0.000 0.284 340 K C 1.071 177.491 176.600 -0.300 0.000 1.088 340 K CA -0.068 55.750 56.287 -0.782 0.000 0.941 340 K CB 0.074 32.005 32.500 -0.948 0.000 1.158 340 K HN 0.786 nan 8.250 nan 0.000 0.438 341 I N 1.042 121.540 120.570 -0.120 0.000 2.830 341 I HA 0.093 4.263 4.170 0.000 0.000 0.263 341 I C 0.018 176.196 176.117 0.101 0.000 1.230 341 I CA 0.399 61.724 61.300 0.042 0.000 1.480 341 I CB -0.094 37.990 38.000 0.141 0.000 1.095 341 I HN 0.280 nan 8.210 nan 0.000 0.455 342 F N 2.453 122.311 119.950 -0.153 0.000 2.585 342 F HA 0.467 4.994 4.527 0.000 0.000 0.319 342 F C -0.890 174.802 175.800 -0.180 0.000 1.165 342 F CA -1.078 56.846 58.000 -0.127 0.000 0.949 342 F CB 1.139 40.109 39.000 -0.049 0.000 1.218 342 F HN -0.132 nan 8.300 nan 0.000 0.453 343 N N 4.912 123.154 118.700 -0.765 0.000 2.546 343 N HA 0.092 4.832 4.740 0.000 0.000 0.238 343 N C 0.454 175.550 175.510 -0.691 0.000 0.984 343 N CA 0.104 52.824 53.050 -0.551 0.000 0.935 343 N CB 0.823 39.062 38.487 -0.414 0.000 1.122 343 N HN 0.838 nan 8.380 nan 0.000 0.510 344 N N 3.188 121.651 118.700 -0.395 0.000 2.223 344 N HA -0.167 4.573 4.740 0.000 0.000 0.185 344 N C 1.156 176.659 175.510 -0.012 0.000 1.016 344 N CA 1.735 54.700 53.050 -0.142 0.000 0.863 344 N CB 0.319 38.754 38.487 -0.087 0.000 0.983 344 N HN 0.605 nan 8.380 nan 0.000 0.429 345 Q N 0.199 119.951 119.800 -0.081 0.000 1.967 345 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 345 Q C 1.854 177.830 176.000 -0.040 0.000 0.985 345 Q CA 1.316 57.102 55.803 -0.029 0.000 0.839 345 Q CB -0.440 28.264 28.738 -0.058 0.000 0.906 345 Q HN 0.414 nan 8.270 nan 0.000 0.423 346 E N 0.462 120.589 120.200 -0.122 0.000 2.169 346 E HA -0.254 4.096 4.350 0.000 0.000 0.202 346 E C 1.744 178.280 176.600 -0.106 0.000 1.016 346 E CA 1.198 57.512 56.400 -0.142 0.000 0.817 346 E CB -0.123 29.445 29.700 -0.220 0.000 0.736 346 E HN 0.308 nan 8.360 nan 0.000 0.462 347 F N 0.994 120.794 119.950 -0.250 0.000 2.102 347 F HA -0.107 4.420 4.527 0.000 0.000 0.298 347 F C 2.302 178.082 175.800 -0.032 0.000 1.105 347 F CA 1.690 59.603 58.000 -0.146 0.000 1.239 347 F CB -0.795 38.151 39.000 -0.090 0.000 0.991 347 F HN 0.061 nan 8.300 nan 0.000 0.474 348 A N 0.537 123.381 122.820 0.039 0.000 1.908 348 A HA -0.128 4.192 4.320 0.000 0.000 0.218 348 A C 2.452 179.950 177.584 -0.143 0.000 1.181 348 A CA 2.124 54.184 52.037 0.039 0.000 0.627 348 A CB -1.652 17.599 19.000 0.418 0.000 0.818 348 A HN 0.536 nan 8.150 nan 0.000 0.445 349 A N -0.177 122.583 122.820 -0.100 0.000 1.883 349 A HA -0.106 4.214 4.320 0.000 0.000 0.217 349 A C 2.196 179.677 177.584 -0.171 0.000 1.186 349 A CA 1.680 53.652 52.037 -0.108 0.000 0.624 349 A CB -0.655 18.293 19.000 -0.088 0.000 0.822 349 A HN 0.508 nan 8.150 nan 0.000 0.444 350 L N -1.257 119.824 121.223 -0.237 0.000 2.027 350 L HA -0.138 4.202 4.340 0.000 0.000 0.206 350 L C 2.549 179.217 176.870 -0.336 0.000 1.074 350 L CA 1.081 55.769 54.840 -0.254 0.000 0.745 350 L CB -0.760 41.148 42.059 -0.251 0.000 0.898 350 L HN 0.438 nan 8.230 nan 0.000 0.433 351 L N 0.681 121.567 121.223 -0.562 0.000 1.990 351 L HA -0.230 4.110 4.340 0.000 0.000 0.213 351 L C 2.665 179.312 176.870 -0.371 0.000 1.072 351 L CA 2.157 56.623 54.840 -0.624 0.000 0.755 351 L CB -0.979 40.454 42.059 -1.042 0.000 0.889 351 L HN 0.192 nan 8.230 nan 0.000 0.432 352 A N -0.765 121.886 122.820 -0.282 0.000 1.842 352 A HA -0.364 3.956 4.320 0.000 0.000 0.217 352 A C 2.304 179.813 177.584 -0.125 0.000 1.206 352 A CA 2.403 54.349 52.037 -0.151 0.000 0.630 352 A CB -1.157 17.792 19.000 -0.085 0.000 0.839 352 A HN 0.714 nan 8.150 nan 0.000 0.447 353 Q N -0.196 119.531 119.800 -0.121 0.000 2.062 353 Q HA -0.235 4.105 4.340 0.000 0.000 0.209 353 Q C 2.186 178.129 176.000 -0.095 0.000 0.996 353 Q CA 2.657 58.403 55.803 -0.094 0.000 0.859 353 Q CB -0.367 28.315 28.738 -0.094 0.000 0.920 353 Q HN 0.580 nan 8.270 nan 0.000 0.415 354 S N 0.306 115.929 115.700 -0.127 0.000 2.359 354 S HA -0.193 4.277 4.470 0.000 0.000 0.223 354 S C 2.076 176.628 174.600 -0.081 0.000 1.039 354 S CA 1.564 59.698 58.200 -0.111 0.000 1.042 354 S CB -0.719 62.391 63.200 -0.150 0.000 0.915 354 S HN 0.363 nan 8.310 nan 0.000 0.439 355 V N 3.071 122.927 119.914 -0.097 0.000 2.277 355 V HA -0.267 3.853 4.120 0.000 0.000 0.255 355 V C 1.473 177.551 176.094 -0.027 0.000 1.074 355 V CA 1.888 64.154 62.300 -0.057 0.000 1.058 355 V CB -0.835 30.948 31.823 -0.066 0.000 0.656 355 V HN 0.504 nan 8.190 nan 0.000 0.449 356 N N 0.179 118.858 118.700 -0.034 0.000 2.466 356 N HA -0.001 4.739 4.740 0.000 0.000 0.211 356 N C 1.012 176.512 175.510 -0.017 0.000 1.256 356 N CA 0.481 53.519 53.050 -0.020 0.000 0.840 356 N CB 0.265 38.738 38.487 -0.023 0.000 1.079 356 N HN 0.687 nan 8.380 nan 0.000 0.466 357 Q N -0.955 118.836 119.800 -0.015 0.000 2.064 357 Q HA 0.259 4.599 4.340 0.000 0.000 0.213 357 Q C 0.405 176.407 176.000 0.004 0.000 0.779 357 Q CA -0.203 55.593 55.803 -0.012 0.000 1.032 357 Q CB 1.494 30.215 28.738 -0.028 0.000 1.203 357 Q HN 0.303 nan 8.270 nan 0.000 0.457 358 G N 1.016 109.830 108.800 0.024 0.000 2.698 358 G HA2 -0.338 3.622 3.960 0.000 0.000 0.225 358 G HA3 -0.338 3.622 3.960 0.000 0.000 0.225 358 G C -0.125 174.843 174.900 0.113 0.000 1.345 358 G CA -0.166 44.975 45.100 0.069 0.000 0.871 358 G HN 0.157 nan 8.290 nan 0.000 0.540 359 F N 0.946 120.902 119.950 0.011 0.000 2.014 359 F HA 0.003 4.530 4.527 0.000 0.000 0.295 359 F C 2.534 178.373 175.800 0.065 0.000 1.145 359 F CA 2.770 60.788 58.000 0.030 0.000 1.178 359 F CB -0.813 38.194 39.000 0.013 0.000 0.972 359 F HN 0.841 nan 8.300 nan 0.000 0.476 360 E N 0.294 120.169 120.200 -0.541 0.000 2.086 360 E HA -0.343 4.007 4.350 0.000 0.000 0.205 360 E C 2.263 178.703 176.600 -0.267 0.000 1.027 360 E CA 1.748 57.806 56.400 -0.569 0.000 0.830 360 E CB -0.606 28.932 29.700 -0.269 0.000 0.751 360 E HN 0.526 nan 8.360 nan 0.000 0.456 361 A N 0.233 122.970 122.820 -0.139 0.000 1.903 361 A HA -0.236 4.084 4.320 0.000 0.000 0.219 361 A C 2.442 179.975 177.584 -0.085 0.000 1.191 361 A CA 2.093 54.078 52.037 -0.087 0.000 0.638 361 A CB -0.885 18.080 19.000 -0.058 0.000 0.823 361 A HN 0.265 nan 8.150 nan 0.000 0.451 362 V N -2.030 117.845 119.914 -0.064 0.000 2.283 362 V HA -0.234 3.887 4.120 0.000 0.000 0.243 362 V C 2.302 178.387 176.094 -0.015 0.000 1.039 362 V CA 1.826 64.105 62.300 -0.036 0.000 1.016 362 V CB -0.993 30.849 31.823 0.031 0.000 0.650 362 V HN 0.694 nan 8.190 nan 0.000 0.449 363 Y N 0.684 120.888 120.300 -0.159 0.000 2.446 363 Y HA -0.321 4.229 4.550 0.000 0.000 0.287 363 Y C 2.654 178.504 175.900 -0.083 0.000 1.159 363 Y CA 2.061 60.086 58.100 -0.125 0.000 1.297 363 Y CB -0.039 38.177 38.460 -0.408 0.000 0.974 363 Y HN 0.343 nan 8.280 nan 0.000 0.557 364 Q N -0.455 119.275 119.800 -0.117 0.000 2.167 364 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 364 Q C 1.559 177.509 176.000 -0.083 0.000 0.970 364 Q CA 1.232 56.974 55.803 -0.101 0.000 0.855 364 Q CB -0.071 28.630 28.738 -0.063 0.000 0.911 364 Q HN 0.487 nan 8.270 nan 0.000 0.438 365 L N 0.711 121.907 121.223 -0.045 0.000 2.551 365 L HA -0.089 4.252 4.340 0.000 0.000 0.228 365 L C 2.358 179.297 176.870 0.114 0.000 1.153 365 L CA 1.590 56.481 54.840 0.085 0.000 0.851 365 L CB -0.851 41.282 42.059 0.123 0.000 0.959 365 L HN 0.356 nan 8.230 nan 0.000 0.451 366 T N -1.762 112.749 114.554 -0.072 0.000 2.759 366 T HA -0.277 4.073 4.350 0.000 0.000 0.269 366 T C 1.927 176.607 174.700 -0.032 0.000 1.042 366 T CA 1.273 63.311 62.100 -0.103 0.000 1.140 366 T CB -0.528 68.110 68.868 -0.383 0.000 0.864 366 T HN 0.511 nan 8.240 nan 0.000 0.455 367 R N 1.192 121.671 120.500 -0.035 0.000 2.159 367 R HA 0.039 4.379 4.340 0.000 0.000 0.237 367 R C 2.333 178.678 176.300 0.075 0.000 1.131 367 R CA 1.526 57.640 56.100 0.023 0.000 0.982 367 R CB -0.745 29.566 30.300 0.018 0.000 0.868 367 R HN 0.362 nan 8.270 nan 0.000 0.453 368 M N 0.415 120.082 119.600 0.112 0.000 2.476 368 M HA -0.020 4.460 4.480 0.000 0.000 0.262 368 M C 1.330 177.693 176.300 0.105 0.000 1.079 368 M CA 0.751 56.154 55.300 0.171 0.000 1.104 368 M CB 0.158 32.941 32.600 0.306 0.000 1.409 368 M HN 0.294 nan 8.290 nan 0.000 0.467 369 C N 0.222 119.529 119.300 0.012 0.000 2.576 369 C HA 0.100 4.561 4.460 0.000 0.000 0.267 369 C C 1.050 176.041 174.990 0.003 0.000 1.364 369 C CA -0.043 58.907 59.018 -0.114 0.000 1.723 369 C CB -1.420 26.267 27.740 -0.089 0.000 1.778 369 C HN 0.277 nan 8.230 nan 0.000 0.572 370 T N 1.918 116.516 114.554 0.073 0.000 2.786 370 T HA 0.627 4.977 4.350 0.000 0.000 0.283 370 T C -0.436 174.303 174.700 0.065 0.000 0.992 370 T CA 0.144 62.298 62.100 0.090 0.000 0.954 370 T CB 0.895 69.874 68.868 0.184 0.000 0.934 370 T HN 0.142 nan 8.240 nan 0.000 0.440 371 I N 3.136 123.724 120.570 0.029 0.000 2.509 371 I HA 0.547 4.717 4.170 0.000 0.000 0.293 371 I C 0.084 176.273 176.117 0.121 0.000 1.020 371 I CA -1.019 60.339 61.300 0.098 0.000 1.088 371 I CB 2.183 40.254 38.000 0.117 0.000 1.267 371 I HN 0.286 nan 8.210 nan 0.000 0.430 372 R N 6.090 126.707 120.500 0.194 0.000 2.711 372 R HA 0.848 5.188 4.340 0.000 0.000 0.284 372 R C -1.210 175.281 176.300 0.319 0.000 0.968 372 R CA -0.841 55.409 56.100 0.250 0.000 0.924 372 R CB 2.419 32.825 30.300 0.177 0.000 1.162 372 R HN 0.548 nan 8.270 nan 0.000 0.465 373 M N 0.901 120.661 119.600 0.267 0.000 2.421 373 M HA 0.305 4.785 4.480 0.000 0.000 0.287 373 M C -0.964 175.382 176.300 0.075 0.000 1.183 373 M CA -0.771 54.654 55.300 0.209 0.000 0.916 373 M CB 2.676 35.303 32.600 0.044 0.000 1.701 373 M HN 0.667 nan 8.290 nan 0.000 0.470 374 S N 1.339 117.118 115.700 0.132 0.000 2.521 374 S HA 0.810 5.280 4.470 0.000 0.000 0.295 374 S C -0.983 173.654 174.600 0.060 0.000 1.098 374 S CA -0.776 57.465 58.200 0.068 0.000 0.999 374 S CB 0.910 64.133 63.200 0.039 0.000 1.034 374 S HN 0.460 nan 8.310 nan 0.000 0.483 375 F N 2.151 122.263 119.950 0.270 0.000 2.389 375 F HA 0.478 5.005 4.527 0.000 0.000 0.337 375 F C 1.675 177.618 175.800 0.239 0.000 1.112 375 F CA -0.314 57.827 58.000 0.235 0.000 1.192 375 F CB 0.581 39.666 39.000 0.141 0.000 1.185 375 F HN 0.538 nan 8.300 nan 0.000 0.552 376 V N -1.790 118.391 119.914 0.446 0.000 0.532 376 V HA -0.400 3.720 4.120 0.000 0.000 0.092 376 V C 0.401 176.688 176.094 0.321 0.000 2.164 376 V CA 1.759 64.265 62.300 0.343 0.000 3.538 376 V CB -1.334 30.618 31.823 0.215 0.000 0.829 376 V HN 0.752 nan 8.190 nan 0.000 0.866 377 K N 1.377 121.867 120.400 0.150 0.000 2.159 377 K HA 0.651 4.971 4.320 0.000 0.000 0.266 377 K C 0.174 176.486 176.600 -0.479 0.000 0.975 377 K CA 0.630 56.854 56.287 -0.105 0.000 0.865 377 K CB 1.616 34.084 32.500 -0.052 0.000 1.087 377 K HN 0.615 nan 8.250 nan 0.000 0.446 378 G N 1.217 109.328 108.800 -1.148 0.000 2.552 378 G HA2 0.667 4.627 3.960 0.000 0.000 0.324 378 G HA3 0.667 4.627 3.960 0.000 0.000 0.324 378 G C -1.176 173.119 174.900 -1.009 0.000 1.217 378 G CA -0.790 43.402 45.100 -1.514 0.000 0.989 378 G HN 0.715 nan 8.290 nan 0.000 0.490 379 W N -1.319 119.181 121.300 -1.334 0.000 3.165 379 W HA 0.806 5.466 4.660 0.000 0.000 0.351 379 W C 0.229 176.248 176.519 -0.834 0.000 1.164 379 W CA -0.760 55.967 57.345 -1.029 0.000 1.074 379 W CB 0.883 30.014 29.460 -0.547 0.000 1.499 379 W HN 1.660 nan 8.180 nan 0.000 0.600 380 G N -0.100 108.479 108.800 -0.369 0.000 2.384 380 G HA2 0.441 4.401 3.960 0.000 0.000 0.668 380 G HA3 0.441 4.401 3.960 0.000 0.000 0.668 380 G C -0.617 174.316 174.900 0.055 0.000 1.280 380 G CA -0.324 44.621 45.100 -0.258 0.000 0.992 380 G HN 1.625 nan 8.290 nan 0.000 0.512 381 A N -0.139 122.686 122.820 0.008 0.000 2.386 381 A HA 0.659 4.979 4.320 0.000 0.000 0.246 381 A C 1.557 179.155 177.584 0.024 0.000 1.089 381 A CA 1.830 53.872 52.037 0.008 0.000 0.790 381 A CB -0.073 18.895 19.000 -0.054 0.000 1.042 381 A HN 2.599 nan 8.150 nan 0.000 0.497 382 E N -2.410 117.763 120.200 -0.045 0.000 3.799 382 E HA -0.288 4.062 4.350 0.000 0.000 0.320 382 E C -1.172 175.289 176.600 -0.232 0.000 0.760 382 E CA 1.642 57.961 56.400 -0.135 0.000 1.153 382 E CB -1.974 27.623 29.700 -0.171 0.000 1.589 382 E HN 0.616 nan 8.360 nan 0.000 0.448 383 Y N 0.103 120.353 120.300 -0.084 0.000 2.496 383 Y HA 0.445 4.995 4.550 0.000 0.000 0.331 383 Y C 1.601 177.471 175.900 -0.051 0.000 1.140 383 Y CA -0.502 57.553 58.100 -0.075 0.000 1.166 383 Y CB 0.917 39.323 38.460 -0.091 0.000 1.249 383 Y HN -0.127 nan 8.280 nan 0.000 0.479 384 R N 0.683 121.292 120.500 0.182 0.000 2.057 384 R HA 0.040 4.380 4.340 0.000 0.000 0.229 384 R C -0.006 176.355 176.300 0.102 0.000 1.136 384 R CA 1.001 57.158 56.100 0.095 0.000 0.952 384 R CB -0.621 29.725 30.300 0.076 0.000 0.848 384 R HN 0.524 nan 8.270 nan 0.000 0.430 385 R N 2.280 122.861 120.500 0.136 0.000 2.216 385 R HA 0.141 4.481 4.340 0.000 0.000 0.332 385 R C 1.056 177.411 176.300 0.092 0.000 1.056 385 R CA -0.159 55.976 56.100 0.059 0.000 0.901 385 R CB 0.833 31.132 30.300 -0.002 0.000 1.039 385 R HN 0.202 nan 8.270 nan 0.000 0.456 386 Q N 0.686 120.524 119.800 0.064 0.000 2.212 386 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 386 Q C 0.629 176.700 176.000 0.119 0.000 0.950 386 Q CA 1.148 56.999 55.803 0.080 0.000 0.863 386 Q CB 0.588 29.352 28.738 0.043 0.000 0.944 386 Q HN 0.667 nan 8.270 nan 0.000 0.465 387 T N -3.334 111.238 114.554 0.031 0.000 2.924 387 T HA 0.399 4.749 4.350 0.000 0.000 0.291 387 T C 1.283 175.697 174.700 -0.476 0.000 1.045 387 T CA -0.695 61.367 62.100 -0.065 0.000 1.015 387 T CB 1.768 70.561 68.868 -0.124 0.000 1.103 387 T HN -0.194 nan 8.240 nan 0.000 0.496 388 V N 0.675 119.987 119.914 -1.004 0.000 2.568 388 V HA -0.155 3.965 4.120 0.000 0.000 0.253 388 V C 2.860 178.095 176.094 -1.432 0.000 1.072 388 V CA 2.255 63.390 62.300 -1.942 0.000 1.084 388 V CB -1.277 29.245 31.823 -2.168 0.000 0.676 388 V HN 1.132 nan 8.190 nan 0.000 0.469 389 T N 0.259 114.338 114.554 -0.793 0.000 3.051 389 T HA -0.092 4.258 4.350 0.000 0.000 0.269 389 T C 1.661 176.237 174.700 -0.206 0.000 1.127 389 T CA 1.365 63.255 62.100 -0.351 0.000 1.107 389 T CB -0.312 68.442 68.868 -0.189 0.000 0.898 389 T HN 0.756 nan 8.240 nan 0.000 0.517 390 S N -0.520 115.013 115.700 -0.277 0.000 2.572 390 S HA 0.239 4.709 4.470 0.000 0.000 0.228 390 S C 0.622 175.131 174.600 -0.152 0.000 0.963 390 S CA -0.516 57.593 58.200 -0.151 0.000 0.939 390 S CB 0.187 63.321 63.200 -0.110 0.000 0.804 390 S HN 0.263 nan 8.310 nan 0.000 0.480 391 T N 2.764 117.171 114.554 -0.244 0.000 2.829 391 T HA 0.448 4.798 4.350 0.000 0.000 0.282 391 T C -2.000 172.720 174.700 0.033 0.000 0.990 391 T CA -1.869 60.130 62.100 -0.168 0.000 1.028 391 T CB 1.171 69.809 68.868 -0.383 0.000 0.951 391 T HN -0.078 nan 8.240 nan 0.000 0.460 392 P HA -0.016 nan 4.420 nan 0.000 0.215 392 P C -0.229 177.168 177.300 0.162 0.000 1.163 392 P CA 0.869 64.025 63.100 0.094 0.000 0.894 392 P CB 0.221 31.968 31.700 0.077 0.000 0.791 393 C N -0.895 118.564 119.300 0.265 0.000 2.571 393 C HA 0.475 4.935 4.460 0.000 0.000 0.343 393 C C -0.542 174.798 174.990 0.584 0.000 1.082 393 C CA -0.789 58.472 59.018 0.406 0.000 1.339 393 C CB 0.067 28.090 27.740 0.472 0.000 1.893 393 C HN 0.392 nan 8.230 nan 0.000 0.445 394 W N 3.152 124.573 121.300 0.201 0.000 3.040 394 W HA 0.906 5.566 4.660 0.000 0.000 0.344 394 W C -1.309 175.388 176.519 0.296 0.000 1.201 394 W CA -1.517 55.900 57.345 0.119 0.000 1.119 394 W CB 0.702 30.047 29.460 -0.191 0.000 1.478 394 W HN 0.677 nan 8.180 nan 0.000 0.586 395 I N -1.304 119.534 120.570 0.446 0.000 3.095 395 I HA 0.699 4.870 4.170 0.000 0.000 0.310 395 I C -1.495 174.851 176.117 0.381 0.000 1.196 395 I CA -1.013 60.482 61.300 0.325 0.000 0.985 395 I CB 2.812 41.000 38.000 0.313 0.000 1.250 395 I HN 0.547 nan 8.210 nan 0.000 0.446 396 E N 2.928 123.287 120.200 0.264 0.000 2.256 396 E HA 0.620 4.970 4.350 0.000 0.000 0.268 396 E C -1.916 174.631 176.600 -0.089 0.000 0.877 396 E CA -0.691 55.802 56.400 0.155 0.000 0.757 396 E CB 2.126 31.966 29.700 0.234 0.000 1.183 396 E HN 0.572 nan 8.360 nan 0.000 0.418 397 L N 2.614 123.724 121.223 -0.188 0.000 2.313 397 L HA 0.528 4.868 4.340 0.000 0.000 0.268 397 L C -0.755 175.804 176.870 -0.518 0.000 1.010 397 L CA -0.629 54.064 54.840 -0.245 0.000 0.814 397 L CB 1.351 43.376 42.059 -0.058 0.000 1.304 397 L HN 0.554 nan 8.230 nan 0.000 0.441 398 H N 0.551 119.614 119.070 -0.013 0.000 2.924 398 H HA 0.486 5.042 4.556 0.000 0.000 0.333 398 H C -1.095 174.205 175.328 -0.046 0.000 0.979 398 H CA -0.547 55.489 56.048 -0.020 0.000 1.326 398 H CB 1.248 31.005 29.762 -0.008 0.000 1.600 398 H HN 0.354 nan 8.280 nan 0.000 0.520 399 L N 3.565 124.798 121.223 0.017 0.000 2.433 399 L HA 0.129 4.469 4.340 0.000 0.000 0.284 399 L C 0.671 177.563 176.870 0.038 0.000 1.120 399 L CA -0.004 54.825 54.840 -0.020 0.000 0.879 399 L CB 0.018 41.870 42.059 -0.346 0.000 1.232 399 L HN 0.739 nan 8.230 nan 0.000 0.454 400 N N 2.578 121.340 118.700 0.104 0.000 2.142 400 N HA -0.134 4.606 4.740 0.000 0.000 0.186 400 N C 2.027 177.644 175.510 0.179 0.000 1.023 400 N CA 1.030 54.149 53.050 0.116 0.000 0.852 400 N CB -0.041 38.502 38.487 0.094 0.000 0.998 400 N HN 0.783 nan 8.380 nan 0.000 0.424 401 G N 2.161 111.118 108.800 0.263 0.000 2.586 401 G HA2 -0.230 3.731 3.960 0.000 0.000 0.218 401 G HA3 -0.230 3.731 3.960 0.000 0.000 0.218 401 G C -0.766 174.527 174.900 0.654 0.000 1.216 401 G CA 0.977 46.341 45.100 0.440 0.000 0.786 401 G HN 0.287 nan 8.290 nan 0.000 0.583 402 P HA -0.057 nan 4.420 nan 0.000 0.215 402 P C 2.165 179.682 177.300 0.362 0.000 1.157 402 P CA 0.813 64.098 63.100 0.308 0.000 0.868 402 P CB -0.151 31.259 31.700 -0.485 0.000 0.788 403 L N -1.079 120.262 121.223 0.197 0.000 2.017 403 L HA -0.243 4.097 4.340 0.000 0.000 0.208 403 L C 2.718 179.728 176.870 0.234 0.000 1.073 403 L CA 1.699 56.647 54.840 0.180 0.000 0.745 403 L CB -0.934 41.187 42.059 0.103 0.000 0.894 403 L HN 0.029 nan 8.230 nan 0.000 0.432 404 Q N -1.116 118.829 119.800 0.241 0.000 2.002 404 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 404 Q C 2.043 178.253 176.000 0.350 0.000 0.988 404 Q CA 2.166 58.105 55.803 0.227 0.000 0.843 404 Q CB -0.403 28.431 28.738 0.161 0.000 0.908 404 Q HN 0.510 nan 8.270 nan 0.000 0.420 405 W N 0.961 122.402 121.300 0.235 0.000 2.325 405 W HA -0.215 4.445 4.660 0.000 0.000 0.299 405 W C 1.685 178.373 176.519 0.282 0.000 1.215 405 W CA 1.095 58.623 57.345 0.304 0.000 1.244 405 W CB -0.433 29.357 29.460 0.550 0.000 1.140 405 W HN 0.161 nan 8.180 nan 0.000 0.523 406 L N 0.494 121.940 121.223 0.372 0.000 2.156 406 L HA -0.134 4.206 4.340 0.000 0.000 0.208 406 L C 1.987 178.959 176.870 0.171 0.000 1.095 406 L CA 2.069 57.020 54.840 0.184 0.000 0.770 406 L CB -1.280 40.921 42.059 0.236 0.000 0.914 406 L HN -0.192 nan 8.230 nan 0.000 0.439 407 D N -0.445 120.077 120.400 0.203 0.000 2.081 407 D HA -0.165 4.475 4.640 0.000 0.000 0.194 407 D C 2.131 178.525 176.300 0.155 0.000 0.986 407 D CA 1.158 55.262 54.000 0.173 0.000 0.837 407 D CB -0.046 40.847 40.800 0.154 0.000 0.985 407 D HN 0.114 nan 8.370 nan 0.000 0.448 408 K N 0.236 120.745 120.400 0.182 0.000 2.090 408 K HA -0.216 4.104 4.320 0.000 0.000 0.218 408 K C 2.133 178.818 176.600 0.141 0.000 1.055 408 K CA 1.332 57.723 56.287 0.175 0.000 0.941 408 K CB -0.667 31.987 32.500 0.257 0.000 0.722 408 K HN 0.040 nan 8.250 nan 0.000 0.458 409 V N 1.828 121.816 119.914 0.123 0.000 2.233 409 V HA -0.276 3.844 4.120 0.000 0.000 0.247 409 V C 2.356 178.489 176.094 0.065 0.000 1.050 409 V CA 1.882 64.213 62.300 0.052 0.000 1.010 409 V CB -0.470 31.310 31.823 -0.071 0.000 0.637 409 V HN 0.294 nan 8.190 nan 0.000 0.444 410 L N -0.516 120.765 121.223 0.096 0.000 2.079 410 L HA -0.217 4.123 4.340 0.000 0.000 0.210 410 L C 2.588 179.485 176.870 0.045 0.000 1.081 410 L CA 1.979 56.883 54.840 0.106 0.000 0.752 410 L CB -1.106 41.056 42.059 0.172 0.000 0.896 410 L HN 0.396 nan 8.230 nan 0.000 0.433 411 T N -1.198 113.389 114.554 0.055 0.000 2.595 411 T HA -0.305 4.045 4.350 0.000 0.000 0.264 411 T C 1.848 176.564 174.700 0.027 0.000 1.058 411 T CA 1.573 63.693 62.100 0.033 0.000 1.166 411 T CB -0.260 68.639 68.868 0.052 0.000 0.863 411 T HN 0.177 nan 8.240 nan 0.000 0.415 412 Q N 0.379 120.206 119.800 0.046 0.000 2.217 412 Q HA -0.040 4.300 4.340 0.000 0.000 0.209 412 Q C 2.104 178.120 176.000 0.027 0.000 0.988 412 Q CA 1.627 57.454 55.803 0.041 0.000 0.878 412 Q CB -0.403 28.369 28.738 0.057 0.000 0.909 412 Q HN 0.578 nan 8.270 nan 0.000 0.424 413 M N -2.188 117.427 119.600 0.026 0.000 2.388 413 M HA 0.082 4.562 4.480 0.000 0.000 0.265 413 M C 0.806 177.099 176.300 -0.011 0.000 1.088 413 M CA 0.930 56.241 55.300 0.018 0.000 1.134 413 M CB 0.265 32.891 32.600 0.043 0.000 1.384 413 M HN 0.126 nan 8.290 nan 0.000 0.447 414 G N 0.700 109.483 108.800 -0.028 0.000 3.628 414 G HA2 0.455 4.415 3.960 0.000 0.000 0.328 414 G HA3 0.455 4.415 3.960 0.000 0.000 0.328 414 G C -0.576 174.303 174.900 -0.035 0.000 1.200 414 G CA -0.342 44.721 45.100 -0.062 0.000 1.364 414 G HN 0.164 nan 8.290 nan 0.000 0.503 415 S N 0.000 115.687 115.700 -0.022 0.000 2.498 415 S HA 0.000 4.470 4.470 0.000 0.000 0.327 415 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 415 S CB 0.000 63.200 63.200 0.000 0.000 0.593 415 S HN 0.000 nan 8.310 nan 0.000 0.517