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 1r19_1_A DATA FIRST_RESID 277 DATA SEQUENCE SNVNHLIKVT DQSITEGYDD SDGIIKAHDA ENLIYDVTFE VDDKVKSXXT DATA SEQUENCE MTVNIDKNTV PSDLTDSFXI PKIKXXXGEI IATGTYDNTN KQITYTXTDY DATA SEQUENCE VDXXXNIKAH LKLTSYIDKS KVPNNNTKLD VEYKTALSSV NKTITVEYQK DATA SEQUENCE PNENRTANLQ SMFTNIDTKN HTVEQTIYIN PLRYSAKETN VNISGNGDEG DATA SEQUENCE STIIDDSTII KVYKVGDNQN LPDSNRIYDY SEYEDVTNDD YAQLGXXNDV DATA SEQUENCE NINFGNIDSP YIIKVISKYD PXXXXXXTIQ QTVTMQTTIN EYTGEFRTAS DATA SEQUENCE YDNT 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 277 S HA 0.000 nan 4.470 nan 0.000 0.327 277 S C 0.000 174.609 174.600 0.015 0.000 1.055 277 S CA 0.000 58.211 58.200 0.018 0.000 1.107 277 S CB 0.000 63.211 63.200 0.018 0.000 0.593 278 N N -0.031 118.658 118.700 -0.019 0.000 2.420 278 N HA 0.566 5.305 4.740 -0.000 0.000 0.262 278 N C 0.202 175.673 175.510 -0.065 0.000 1.144 278 N CA 0.316 53.336 53.050 -0.050 0.000 0.952 278 N CB 0.563 38.991 38.487 -0.098 0.000 1.081 278 N HN 1.109 nan 8.380 nan 0.000 0.480 279 V N 0.334 120.266 119.914 0.030 0.000 3.319 279 V HA 0.115 4.235 4.120 -0.000 0.000 0.317 279 V C 1.481 177.721 176.094 0.243 0.000 1.411 279 V CA 0.067 62.487 62.300 0.201 0.000 1.112 279 V CB -1.044 30.885 31.823 0.177 0.000 1.031 279 V HN 0.856 nan 8.190 nan 0.000 0.448 280 N N 1.001 119.730 118.700 0.049 0.000 2.144 280 N HA -0.312 4.428 4.740 -0.000 0.000 0.195 280 N C 1.584 177.177 175.510 0.139 0.000 1.006 280 N CA 2.062 55.134 53.050 0.037 0.000 0.880 280 N CB -0.343 38.125 38.487 -0.032 0.000 1.018 280 N HN 0.998 nan 8.380 nan 0.000 0.443 281 H N -2.031 117.040 119.070 0.003 0.000 2.563 281 H HA 0.230 4.786 4.556 -0.000 0.000 0.272 281 H C 1.522 176.860 175.328 0.017 0.000 1.005 281 H CA 0.439 56.492 56.048 0.009 0.000 1.171 281 H CB -0.052 29.715 29.762 0.009 0.000 1.351 281 H HN 0.193 nan 8.280 nan 0.000 0.602 282 L N 1.094 122.422 121.223 0.175 0.000 2.808 282 L HA 0.577 4.916 4.340 -0.000 0.000 0.246 282 L C 1.046 177.963 176.870 0.078 0.000 1.153 282 L CA 0.372 55.225 54.840 0.022 0.000 0.956 282 L CB -0.868 41.190 42.059 -0.001 0.000 1.270 282 L HN 0.449 nan 8.230 nan 0.000 0.528 283 I N -0.370 120.258 120.570 0.096 0.000 2.315 283 I HA 0.789 4.959 4.170 -0.000 0.000 0.291 283 I C 0.500 176.677 176.117 0.100 0.000 1.006 283 I CA -0.458 60.904 61.300 0.103 0.000 1.265 283 I CB 0.169 38.169 38.000 -0.000 0.000 1.387 283 I HN 0.490 nan 8.210 nan 0.000 0.475 284 K N 5.589 126.075 120.400 0.143 0.000 2.299 284 K HA 0.843 5.162 4.320 -0.000 0.000 0.268 284 K C -0.320 176.370 176.600 0.150 0.000 1.075 284 K CA 0.149 56.504 56.287 0.113 0.000 0.936 284 K CB 0.404 32.953 32.500 0.082 0.000 1.228 284 K HN 2.420 nan 8.250 nan 0.000 0.454 285 V N 1.782 121.770 119.914 0.123 0.000 2.529 285 V HA 0.593 4.713 4.120 -0.000 0.000 0.292 285 V C 1.273 177.429 176.094 0.104 0.000 1.028 285 V CA 1.306 63.689 62.300 0.138 0.000 1.074 285 V CB 0.315 32.196 31.823 0.097 0.000 0.958 285 V HN 1.046 nan 8.190 nan 0.000 0.481 286 T N 2.194 116.811 114.554 0.106 0.000 2.959 286 T HA 0.430 4.780 4.350 -0.000 0.000 0.254 286 T C 0.487 175.221 174.700 0.056 0.000 1.003 286 T CA 0.854 62.993 62.100 0.065 0.000 0.950 286 T CB 0.218 69.112 68.868 0.043 0.000 1.090 286 T HN 0.767 nan 8.240 nan 0.000 0.503 287 D N 0.356 120.801 120.400 0.074 0.000 2.726 287 D HA 0.285 4.925 4.640 -0.000 0.000 0.203 287 D C -1.478 174.866 176.300 0.074 0.000 1.297 287 D CA -0.182 53.856 54.000 0.064 0.000 0.863 287 D CB 1.290 42.117 40.800 0.046 0.000 1.669 287 D HN 0.270 nan 8.370 nan 0.000 0.561 288 Q N 0.852 120.699 119.800 0.079 0.000 2.399 288 Q HA 0.805 5.145 4.340 -0.000 0.000 0.276 288 Q C -1.000 175.062 176.000 0.104 0.000 1.098 288 Q CA -1.011 54.856 55.803 0.107 0.000 0.827 288 Q CB 2.318 31.165 28.738 0.181 0.000 1.386 288 Q HN 0.554 nan 8.270 nan 0.000 0.443 289 S N 0.053 115.836 115.700 0.138 0.000 2.558 289 S HA 0.540 5.009 4.470 -0.000 0.000 0.277 289 S C -1.124 173.530 174.600 0.090 0.000 1.143 289 S CA -0.793 57.463 58.200 0.093 0.000 0.865 289 S CB 0.543 63.770 63.200 0.045 0.000 1.102 289 S HN 0.529 nan 8.310 nan 0.000 0.454 290 I N 2.075 122.650 120.570 0.009 0.000 2.464 290 I HA 0.347 4.517 4.170 -0.000 0.000 0.277 290 I C -0.539 175.540 176.117 -0.062 0.000 1.040 290 I CA -0.287 60.958 61.300 -0.092 0.000 1.153 290 I CB 1.588 39.532 38.000 -0.093 0.000 1.274 290 I HN 0.636 nan 8.210 nan 0.000 0.469 291 T N 4.730 119.243 114.554 -0.067 0.000 2.767 291 T HA 0.266 4.616 4.350 -0.000 0.000 0.284 291 T C 0.053 174.722 174.700 -0.052 0.000 0.973 291 T CA -0.595 61.481 62.100 -0.040 0.000 0.996 291 T CB 1.159 70.014 68.868 -0.021 0.000 0.927 291 T HN 0.430 nan 8.240 nan 0.000 0.456 292 E N 1.539 121.719 120.200 -0.033 0.000 2.392 292 E HA 0.176 4.526 4.350 -0.000 0.000 0.264 292 E C 1.337 177.919 176.600 -0.031 0.000 1.024 292 E CA -0.289 56.086 56.400 -0.042 0.000 0.903 292 E CB 0.817 30.508 29.700 -0.015 0.000 0.963 292 E HN 0.824 nan 8.360 nan 0.000 0.432 293 G N 3.183 111.923 108.800 -0.099 0.000 2.418 293 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 293 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 293 G C 0.217 175.236 174.900 0.198 0.000 1.158 293 G CA 0.614 45.672 45.100 -0.070 0.000 0.771 293 G HN 0.494 nan 8.290 nan 0.000 0.545 294 Y N -0.275 120.040 120.300 0.024 0.000 2.420 294 Y HA 0.287 4.837 4.550 -0.000 0.000 0.334 294 Y C 0.377 176.288 175.900 0.017 0.000 1.094 294 Y CA -1.267 56.848 58.100 0.025 0.000 1.126 294 Y CB 1.954 40.434 38.460 0.033 0.000 1.217 294 Y HN -0.045 nan 8.280 nan 0.000 0.462 295 D N 0.119 120.627 120.400 0.181 0.000 2.349 295 D HA -0.039 4.601 4.640 -0.000 0.000 0.214 295 D C 0.186 176.529 176.300 0.071 0.000 1.063 295 D CA 0.620 54.677 54.000 0.095 0.000 0.847 295 D CB 0.121 40.956 40.800 0.059 0.000 0.933 295 D HN 0.541 nan 8.370 nan 0.000 0.513 296 D N -0.128 120.322 120.400 0.084 0.000 2.772 296 D HA 0.066 4.706 4.640 -0.000 0.000 0.272 296 D C -0.279 176.065 176.300 0.073 0.000 1.314 296 D CA -0.527 53.508 54.000 0.058 0.000 0.835 296 D CB -0.318 40.502 40.800 0.033 0.000 1.080 296 D HN -0.075 nan 8.370 nan 0.000 0.482 297 S N -0.827 114.924 115.700 0.084 0.000 2.849 297 S HA 0.221 4.691 4.470 -0.000 0.000 0.141 297 S C -1.474 173.157 174.600 0.053 0.000 1.109 297 S CA -0.894 57.350 58.200 0.074 0.000 1.106 297 S CB -0.529 62.735 63.200 0.107 0.000 1.637 297 S HN -0.082 nan 8.310 nan 0.000 0.457 298 D N 1.335 121.758 120.400 0.037 0.000 2.256 298 D HA 0.627 5.267 4.640 -0.000 0.000 0.250 298 D C 1.416 177.725 176.300 0.014 0.000 1.093 298 D CA 0.722 54.736 54.000 0.024 0.000 0.882 298 D CB 0.905 41.717 40.800 0.021 0.000 1.185 298 D HN 0.784 nan 8.370 nan 0.000 0.437 299 G N 1.341 110.145 108.800 0.007 0.000 2.234 299 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 299 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 299 G C 0.208 175.104 174.900 -0.007 0.000 0.987 299 G CA -0.051 45.049 45.100 0.000 0.000 0.625 299 G HN 0.512 nan 8.290 nan 0.000 0.532 300 I N 1.390 121.959 120.570 -0.002 0.000 2.498 300 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 300 I C -0.371 175.740 176.117 -0.011 0.000 1.032 300 I CA -1.166 60.128 61.300 -0.011 0.000 1.073 300 I CB 1.940 39.939 38.000 -0.001 0.000 1.251 300 I HN -0.172 nan 8.210 nan 0.000 0.426 301 I N 5.317 125.866 120.570 -0.034 0.000 2.306 301 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 301 I C 0.790 176.886 176.117 -0.034 0.000 1.036 301 I CA -0.494 60.780 61.300 -0.043 0.000 1.221 301 I CB 1.175 39.145 38.000 -0.050 0.000 1.385 301 I HN 0.702 nan 8.210 nan 0.000 0.472 302 K N 5.149 125.550 120.400 0.002 0.000 2.155 302 K HA 0.485 4.804 4.320 -0.000 0.000 0.240 302 K C 1.260 177.900 176.600 0.066 0.000 1.193 302 K CA 0.376 56.697 56.287 0.056 0.000 1.104 302 K CB -0.248 32.332 32.500 0.133 0.000 1.558 302 K HN 0.792 nan 8.250 nan 0.000 0.313 303 A N 0.777 123.619 122.820 0.036 0.000 1.948 303 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 303 A C 1.844 179.487 177.584 0.100 0.000 1.177 303 A CA 1.793 53.871 52.037 0.068 0.000 0.636 303 A CB -0.467 18.609 19.000 0.127 0.000 0.815 303 A HN 0.852 nan 8.150 nan 0.000 0.449 304 H N -1.148 118.055 119.070 0.222 0.000 2.555 304 H HA 0.104 4.659 4.556 -0.000 0.000 0.269 304 H C 1.780 177.190 175.328 0.138 0.000 0.988 304 H CA 1.123 57.264 56.048 0.155 0.000 1.178 304 H CB -0.464 29.392 29.762 0.157 0.000 1.373 304 H HN 0.767 nan 8.280 nan 0.000 0.588 305 D N -0.301 120.255 120.400 0.259 0.000 2.360 305 D HA 0.458 5.098 4.640 -0.000 0.000 0.210 305 D C 1.269 177.737 176.300 0.280 0.000 1.047 305 D CA 0.589 54.748 54.000 0.266 0.000 0.854 305 D CB -0.078 40.908 40.800 0.311 0.000 0.936 305 D HN 0.342 nan 8.370 nan 0.000 0.514 306 A N 0.238 123.171 122.820 0.188 0.000 3.115 306 A HA -0.097 4.222 4.320 -0.000 0.000 0.263 306 A C 0.223 177.804 177.584 -0.004 0.000 1.391 306 A CA 0.835 52.959 52.037 0.146 0.000 0.778 306 A CB -2.510 16.596 19.000 0.177 0.000 1.034 306 A HN 0.643 nan 8.150 nan 0.000 0.551 307 E N 1.266 121.357 120.200 -0.181 0.000 2.180 307 E HA 0.314 4.663 4.350 -0.000 0.000 0.283 307 E C 0.643 177.118 176.600 -0.210 0.000 1.061 307 E CA -0.190 55.872 56.400 -0.564 0.000 0.861 307 E CB 0.355 29.775 29.700 -0.468 0.000 1.056 307 E HN 0.705 nan 8.360 nan 0.000 0.407 308 N N 4.745 123.305 118.700 -0.233 0.000 2.476 308 N HA 0.194 4.934 4.740 -0.000 0.000 0.275 308 N C -0.727 174.634 175.510 -0.248 0.000 1.190 308 N CA -0.434 52.447 53.050 -0.281 0.000 0.977 308 N CB 0.985 39.202 38.487 -0.450 0.000 1.200 308 N HN 0.382 nan 8.380 nan 0.000 0.515 309 L N 0.651 121.719 121.223 -0.257 0.000 2.287 309 L HA 0.570 4.909 4.340 -0.000 0.000 0.287 309 L C 0.040 176.790 176.870 -0.200 0.000 1.022 309 L CA -0.763 53.976 54.840 -0.168 0.000 0.814 309 L CB 1.325 43.349 42.059 -0.058 0.000 1.217 309 L HN 0.589 nan 8.230 nan 0.000 0.420 310 I N 3.079 123.546 120.570 -0.172 0.000 2.330 310 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 310 I C -1.104 174.932 176.117 -0.135 0.000 1.001 310 I CA -0.647 60.574 61.300 -0.131 0.000 1.193 310 I CB 1.084 39.035 38.000 -0.081 0.000 1.345 310 I HN 0.566 nan 8.210 nan 0.000 0.461 311 Y N 5.446 125.552 120.300 -0.323 0.000 2.404 311 Y HA 0.648 5.197 4.550 -0.000 0.000 0.344 311 Y C -0.469 175.316 175.900 -0.192 0.000 0.970 311 Y CA -1.358 56.518 58.100 -0.372 0.000 1.180 311 Y CB 0.889 39.063 38.460 -0.477 0.000 1.138 311 Y HN 0.700 nan 8.280 nan 0.000 0.510 312 D N 5.488 125.728 120.400 -0.267 0.000 2.349 312 D HA 0.342 4.982 4.640 -0.000 0.000 0.232 312 D C -1.239 174.795 176.300 -0.443 0.000 1.071 312 D CA 0.097 53.910 54.000 -0.312 0.000 0.832 312 D CB 2.107 42.928 40.800 0.034 0.000 1.086 312 D HN 0.434 nan 8.370 nan 0.000 0.504 313 V N 2.578 122.096 119.914 -0.661 0.000 2.735 313 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 313 V C -0.839 175.221 176.094 -0.058 0.000 1.061 313 V CA -0.170 61.905 62.300 -0.374 0.000 0.913 313 V CB 2.304 33.814 31.823 -0.522 0.000 1.005 313 V HN 0.517 nan 8.190 nan 0.000 0.428 314 T N 7.726 122.377 114.554 0.162 0.000 2.881 314 T HA 0.733 5.083 4.350 -0.000 0.000 0.291 314 T C -1.017 173.792 174.700 0.181 0.000 0.990 314 T CA -0.137 62.060 62.100 0.162 0.000 0.976 314 T CB 0.833 69.778 68.868 0.127 0.000 0.970 314 T HN 0.737 nan 8.240 nan 0.000 0.438 315 F N -0.188 119.746 119.950 -0.026 0.000 2.631 315 F HA 0.745 5.272 4.527 -0.000 0.000 0.308 315 F C -0.663 175.124 175.800 -0.022 0.000 1.097 315 F CA -1.288 56.698 58.000 -0.023 0.000 0.952 315 F CB 1.380 40.360 39.000 -0.033 0.000 1.307 315 F HN 0.279 nan 8.300 nan 0.000 0.450 316 E N 1.789 122.042 120.200 0.087 0.000 2.174 316 E HA 0.513 4.862 4.350 -0.000 0.000 0.282 316 E C -1.252 175.418 176.600 0.118 0.000 0.992 316 E CA -0.971 55.442 56.400 0.020 0.000 0.803 316 E CB 2.224 31.942 29.700 0.029 0.000 1.090 316 E HN 0.545 nan 8.360 nan 0.000 0.396 317 V N 3.702 123.657 119.914 0.068 0.000 2.364 317 V HA 0.053 4.173 4.120 -0.000 0.000 0.272 317 V C 0.140 176.278 176.094 0.072 0.000 1.036 317 V CA -0.750 61.620 62.300 0.117 0.000 0.880 317 V CB 1.102 32.993 31.823 0.114 0.000 0.991 317 V HN 0.722 nan 8.190 nan 0.000 0.460 318 D N 3.459 123.899 120.400 0.067 0.000 2.449 318 D HA -0.049 4.591 4.640 -0.000 0.000 0.236 318 D C 1.066 177.390 176.300 0.041 0.000 1.149 318 D CA 0.161 54.184 54.000 0.038 0.000 0.878 318 D CB 0.840 41.650 40.800 0.015 0.000 1.198 318 D HN 0.603 nan 8.370 nan 0.000 0.446 319 D N 2.682 123.100 120.400 0.031 0.000 2.264 319 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 319 D C 1.825 178.144 176.300 0.033 0.000 0.966 319 D CA 1.114 55.134 54.000 0.034 0.000 0.864 319 D CB -0.098 40.716 40.800 0.023 0.000 0.933 319 D HN 0.559 nan 8.370 nan 0.000 0.499 320 K N 1.353 121.766 120.400 0.022 0.000 2.280 320 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 320 K C 1.425 178.047 176.600 0.037 0.000 1.047 320 K CA 1.017 57.316 56.287 0.020 0.000 0.942 320 K CB -1.579 30.921 32.500 -0.001 0.000 0.739 320 K HN 0.282 nan 8.250 nan 0.000 0.457 321 V N 2.820 122.763 119.914 0.049 0.000 2.617 321 V HA 0.279 4.399 4.120 -0.000 0.000 0.304 321 V C 0.615 176.750 176.094 0.067 0.000 1.040 321 V CA 0.303 62.643 62.300 0.067 0.000 1.149 321 V CB -0.275 31.596 31.823 0.081 0.000 0.914 321 V HN 0.705 nan 8.190 nan 0.000 0.487 322 K N 3.690 124.130 120.400 0.067 0.000 2.416 322 K HA 0.794 5.114 4.320 -0.000 0.000 0.244 322 K C 0.330 176.971 176.600 0.070 0.000 1.044 322 K CA -0.121 56.203 56.287 0.062 0.000 0.972 322 K CB 1.132 33.664 32.500 0.053 0.000 1.286 322 K HN 0.605 nan 8.250 nan 0.000 0.500 327 M N 0.660 120.296 119.600 0.061 0.000 2.719 327 M HA 0.948 5.428 4.480 -0.000 0.000 0.291 327 M C -0.147 176.177 176.300 0.040 0.000 1.264 327 M CA -0.822 54.492 55.300 0.023 0.000 0.811 327 M CB 2.124 34.709 32.600 -0.025 0.000 1.756 327 M HN 0.790 nan 8.290 nan 0.000 0.464 328 T N -0.963 113.595 114.554 0.007 0.000 2.916 328 T HA 0.862 5.212 4.350 -0.000 0.000 0.292 328 T C -0.971 173.750 174.700 0.035 0.000 1.064 328 T CA -0.748 61.370 62.100 0.030 0.000 1.011 328 T CB 1.900 70.768 68.868 0.000 0.000 1.152 328 T HN 0.699 nan 8.240 nan 0.000 0.510 329 V N 1.696 121.656 119.914 0.076 0.000 2.817 329 V HA 0.528 4.648 4.120 -0.000 0.000 0.303 329 V C -1.499 174.642 176.094 0.078 0.000 1.151 329 V CA -1.068 61.297 62.300 0.109 0.000 0.929 329 V CB 2.111 34.061 31.823 0.212 0.000 1.030 329 V HN 1.031 nan 8.190 nan 0.000 0.427 330 N N 2.128 120.847 118.700 0.032 0.000 2.342 330 N HA 0.833 5.573 4.740 -0.000 0.000 0.293 330 N C -0.150 175.262 175.510 -0.163 0.000 1.026 330 N CA -0.270 52.745 53.050 -0.057 0.000 0.857 330 N CB 1.971 40.399 38.487 -0.098 0.000 1.256 330 N HN 0.829 nan 8.380 nan 0.000 0.484 331 I N -0.945 119.505 120.570 -0.199 0.000 2.797 331 I HA 0.471 4.641 4.170 -0.000 0.000 0.310 331 I C 0.440 176.143 176.117 -0.690 0.000 0.990 331 I CA -0.989 60.040 61.300 -0.451 0.000 1.228 331 I CB 0.519 38.455 38.000 -0.107 0.000 1.406 331 I HN 0.748 nan 8.210 nan 0.000 0.534 332 D N 1.972 121.669 120.400 -1.172 0.000 2.488 332 D HA 0.035 4.675 4.640 -0.000 0.000 0.238 332 D C 1.624 177.730 176.300 -0.324 0.000 1.138 332 D CA 0.594 54.196 54.000 -0.664 0.000 0.873 332 D CB 0.794 41.262 40.800 -0.554 0.000 1.183 332 D HN 0.685 nan 8.370 nan 0.000 0.458 333 K N 2.309 122.572 120.400 -0.228 0.000 2.228 333 K HA -0.272 4.048 4.320 -0.000 0.000 0.205 333 K C 0.378 176.914 176.600 -0.108 0.000 1.045 333 K CA 1.474 57.675 56.287 -0.143 0.000 0.931 333 K CB -0.455 31.976 32.500 -0.115 0.000 0.727 333 K HN 0.394 nan 8.250 nan 0.000 0.458 334 N N 1.373 120.009 118.700 -0.105 0.000 2.378 334 N HA 0.026 4.766 4.740 -0.000 0.000 0.243 334 N C -0.821 174.669 175.510 -0.033 0.000 1.137 334 N CA 0.129 53.142 53.050 -0.061 0.000 0.862 334 N CB 0.873 39.331 38.487 -0.049 0.000 1.116 334 N HN 0.415 nan 8.380 nan 0.000 0.499 335 T N -3.260 111.268 114.554 -0.043 0.000 2.787 335 T HA 0.716 5.066 4.350 -0.000 0.000 0.297 335 T C -0.744 173.977 174.700 0.035 0.000 1.221 335 T CA -0.855 61.254 62.100 0.015 0.000 1.006 335 T CB 1.594 70.470 68.868 0.013 0.000 1.328 335 T HN -0.131 nan 8.240 nan 0.000 0.509 336 V N -2.705 117.272 119.914 0.106 0.000 3.087 336 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 336 V C -2.635 173.578 176.094 0.199 0.000 1.187 336 V CA -2.344 60.031 62.300 0.125 0.000 0.999 336 V CB 1.345 33.248 31.823 0.133 0.000 1.049 336 V HN 0.595 nan 8.190 nan 0.000 0.431 337 P HA -0.072 nan 4.420 nan 0.000 0.216 337 P C 0.522 178.022 177.300 0.335 0.000 1.154 337 P CA 1.936 65.148 63.100 0.187 0.000 0.865 337 P CB 0.246 32.021 31.700 0.125 0.000 0.789 338 S N -4.026 111.858 115.700 0.307 0.000 2.588 338 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 338 S C 0.485 175.072 174.600 -0.021 0.000 1.130 338 S CA 0.080 58.414 58.200 0.224 0.000 0.855 338 S CB 1.129 64.389 63.200 0.100 0.000 1.116 338 S HN -0.002 nan 8.310 nan 0.000 0.472 339 D N 1.210 121.328 120.400 -0.470 0.000 2.527 339 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 339 D C 1.987 178.172 176.300 -0.191 0.000 1.029 339 D CA 0.984 54.758 54.000 -0.377 0.000 0.951 339 D CB -1.059 39.342 40.800 -0.665 0.000 1.093 339 D HN 0.833 nan 8.370 nan 0.000 0.464 340 L N -0.011 121.088 121.223 -0.207 0.000 2.599 340 L HA 0.665 5.005 4.340 -0.000 0.000 0.230 340 L C 1.687 178.512 176.870 -0.074 0.000 1.141 340 L CA 1.599 56.371 54.840 -0.113 0.000 0.877 340 L CB -1.537 40.452 42.059 -0.116 0.000 1.009 340 L HN 0.782 nan 8.230 nan 0.000 0.447 341 T N -3.270 111.249 114.554 -0.059 0.000 2.861 341 T HA 0.524 4.873 4.350 -0.000 0.000 0.287 341 T C 0.679 175.381 174.700 0.004 0.000 1.003 341 T CA 0.318 62.406 62.100 -0.020 0.000 0.977 341 T CB 0.783 69.648 68.868 -0.003 0.000 0.996 341 T HN 0.533 nan 8.240 nan 0.000 0.448 342 D N 1.025 121.432 120.400 0.010 0.000 2.346 342 D HA 0.509 5.149 4.640 -0.000 0.000 0.206 342 D C 1.251 177.572 176.300 0.035 0.000 1.001 342 D CA 0.962 54.980 54.000 0.030 0.000 0.871 342 D CB -0.044 40.772 40.800 0.026 0.000 0.943 342 D HN 1.051 nan 8.370 nan 0.000 0.518 343 S N -1.048 114.668 115.700 0.026 0.000 2.512 343 S HA 0.673 5.143 4.470 -0.000 0.000 0.291 343 S C -0.189 174.430 174.600 0.031 0.000 1.151 343 S CA -0.210 58.006 58.200 0.026 0.000 1.120 343 S CB -0.625 62.585 63.200 0.018 0.000 1.029 343 S HN 1.323 nan 8.310 nan 0.000 0.485 347 P HA 0.995 nan 4.420 nan 0.000 0.280 347 P C -0.096 177.371 177.300 0.279 0.000 1.278 347 P CA 0.814 64.007 63.100 0.155 0.000 0.787 347 P CB 0.511 32.289 31.700 0.131 0.000 1.163 348 K N -2.248 118.285 120.400 0.221 0.000 2.568 348 K HA 0.753 5.073 4.320 -0.000 0.000 0.273 348 K C -0.300 176.336 176.600 0.059 0.000 0.951 348 K CA 0.135 56.577 56.287 0.259 0.000 0.854 348 K CB 0.607 33.235 32.500 0.213 0.000 1.424 348 K HN 1.486 nan 8.250 nan 0.000 0.427 349 I N 0.211 120.759 120.570 -0.038 0.000 2.532 349 I HA 0.965 5.134 4.170 -0.000 0.000 0.292 349 I C 0.476 176.535 176.117 -0.096 0.000 1.014 349 I CA 0.068 61.311 61.300 -0.095 0.000 1.340 349 I CB 0.139 38.034 38.000 -0.175 0.000 1.422 349 I HN 1.548 nan 8.210 nan 0.000 0.528 355 E N 0.150 120.415 120.200 0.108 0.000 2.652 355 E HA 0.440 4.790 4.350 -0.000 0.000 0.255 355 E C 0.435 177.112 176.600 0.128 0.000 0.952 355 E CA 0.485 57.011 56.400 0.211 0.000 0.947 355 E CB -0.399 29.529 29.700 0.381 0.000 0.912 355 E HN 1.715 nan 8.360 nan 0.000 0.489 356 I N 1.843 122.499 120.570 0.142 0.000 2.269 356 I HA 0.614 4.784 4.170 -0.000 0.000 0.293 356 I C 1.812 177.838 176.117 -0.151 0.000 1.106 356 I CA 0.276 61.591 61.300 0.025 0.000 1.248 356 I CB -0.247 37.794 38.000 0.069 0.000 1.444 356 I HN 1.098 nan 8.210 nan 0.000 0.497 357 I N 2.830 123.186 120.570 -0.357 0.000 2.406 357 I HA 0.711 4.881 4.170 -0.000 0.000 0.249 357 I C 1.248 177.230 176.117 -0.224 0.000 1.122 357 I CA 1.204 62.157 61.300 -0.579 0.000 1.431 357 I CB -0.769 36.887 38.000 -0.573 0.000 1.087 357 I HN 2.060 nan 8.210 nan 0.000 0.424 358 A N -0.579 122.197 122.820 -0.074 0.000 2.590 358 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 358 A C -0.267 177.457 177.584 0.233 0.000 1.050 358 A CA 0.279 52.363 52.037 0.077 0.000 0.697 358 A CB 0.047 19.101 19.000 0.090 0.000 1.277 358 A HN 1.245 nan 8.150 nan 0.000 0.411 359 T N -0.348 114.356 114.554 0.249 0.000 2.856 359 T HA 0.835 5.185 4.350 -0.000 0.000 0.283 359 T C 0.216 174.934 174.700 0.030 0.000 1.008 359 T CA -0.046 62.161 62.100 0.179 0.000 0.997 359 T CB 1.775 70.686 68.868 0.072 0.000 0.992 359 T HN 1.870 nan 8.240 nan 0.000 0.454 360 G N -0.127 108.485 108.800 -0.314 0.000 2.600 360 G HA2 0.802 4.762 3.960 -0.000 0.000 0.303 360 G HA3 0.802 4.762 3.960 -0.000 0.000 0.303 360 G C -0.734 173.959 174.900 -0.345 0.000 1.253 360 G CA -0.599 44.118 45.100 -0.637 0.000 0.974 360 G HN 1.166 nan 8.290 nan 0.000 0.483 361 T N -2.279 112.104 114.554 -0.285 0.000 2.841 361 T HA 0.705 5.055 4.350 -0.000 0.000 0.285 361 T C -0.428 174.189 174.700 -0.138 0.000 0.991 361 T CA -0.297 61.708 62.100 -0.158 0.000 0.966 361 T CB 0.085 68.894 68.868 -0.098 0.000 0.962 361 T HN 1.465 nan 8.240 nan 0.000 0.438 362 Y N 1.580 121.822 120.300 -0.096 0.000 2.313 362 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 362 Y C -0.156 175.721 175.900 -0.039 0.000 1.071 362 Y CA -1.363 56.700 58.100 -0.062 0.000 1.169 362 Y CB 0.798 39.236 38.460 -0.037 0.000 1.192 362 Y HN 0.821 nan 8.280 nan 0.000 0.487 363 D N 2.345 122.725 120.400 -0.033 0.000 2.469 363 D HA 0.122 4.761 4.640 -0.000 0.000 0.251 363 D C 0.452 176.741 176.300 -0.020 0.000 1.173 363 D CA -0.503 53.482 54.000 -0.025 0.000 0.882 363 D CB 0.791 41.574 40.800 -0.029 0.000 1.129 363 D HN 0.634 nan 8.370 nan 0.000 0.549 364 N N 2.244 120.938 118.700 -0.010 0.000 2.453 364 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 364 N C 0.758 176.258 175.510 -0.016 0.000 1.041 364 N CA 0.770 53.815 53.050 -0.007 0.000 0.900 364 N CB 0.458 38.950 38.487 0.009 0.000 0.961 364 N HN 0.404 nan 8.380 nan 0.000 0.443 365 T N -0.465 114.078 114.554 -0.017 0.000 2.881 365 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 365 T C 1.394 176.076 174.700 -0.031 0.000 1.068 365 T CA 1.730 63.817 62.100 -0.022 0.000 1.131 365 T CB -0.341 68.516 68.868 -0.019 0.000 0.871 365 T HN 0.616 nan 8.240 nan 0.000 0.479 366 N N 0.227 118.906 118.700 -0.034 0.000 2.387 366 N HA 0.329 5.069 4.740 -0.000 0.000 0.259 366 N C 0.276 175.755 175.510 -0.052 0.000 1.369 366 N CA -0.384 52.640 53.050 -0.043 0.000 0.867 366 N CB -0.061 38.402 38.487 -0.040 0.000 1.341 366 N HN 0.073 nan 8.380 nan 0.000 0.495 367 K N 0.157 120.528 120.400 -0.049 0.000 3.415 367 K HA -0.233 4.087 4.320 -0.000 0.000 0.271 367 K C -0.113 176.455 176.600 -0.054 0.000 0.876 367 K CA 0.788 57.042 56.287 -0.055 0.000 0.670 367 K CB -1.505 30.942 32.500 -0.087 0.000 1.510 367 K HN 0.857 nan 8.250 nan 0.000 0.455 368 Q N 0.605 120.382 119.800 -0.038 0.000 2.309 368 Q HA 0.420 4.759 4.340 -0.000 0.000 0.270 368 Q C -0.516 175.466 176.000 -0.030 0.000 1.023 368 Q CA -0.667 55.118 55.803 -0.030 0.000 0.758 368 Q CB 0.948 29.666 28.738 -0.034 0.000 1.247 368 Q HN 0.319 nan 8.270 nan 0.000 0.455 369 I N 2.019 122.579 120.570 -0.017 0.000 2.764 369 I HA 0.266 4.436 4.170 -0.000 0.000 0.294 369 I C -0.043 176.024 176.117 -0.082 0.000 1.045 369 I CA -0.173 61.083 61.300 -0.073 0.000 1.340 369 I CB 1.659 39.625 38.000 -0.055 0.000 1.436 369 I HN 0.557 nan 8.210 nan 0.000 0.567 370 T N 4.086 118.531 114.554 -0.181 0.000 3.008 370 T HA 0.350 4.700 4.350 -0.000 0.000 0.328 370 T C -0.889 173.707 174.700 -0.173 0.000 1.020 370 T CA -0.419 61.615 62.100 -0.110 0.000 1.043 370 T CB 0.078 68.904 68.868 -0.070 0.000 1.010 370 T HN 0.151 nan 8.240 nan 0.000 0.466 371 Y N 2.177 122.473 120.300 -0.007 0.000 2.365 371 Y HA 0.465 5.014 4.550 -0.000 0.000 0.340 371 Y C 1.359 177.262 175.900 0.006 0.000 1.016 371 Y CA -0.136 57.965 58.100 0.002 0.000 1.196 371 Y CB 0.991 39.455 38.460 0.006 0.000 1.167 371 Y HN 0.487 nan 8.280 nan 0.000 0.509 375 D N -0.685 119.784 120.400 0.116 0.000 2.351 375 D HA 0.063 4.703 4.640 -0.000 0.000 0.216 375 D C 1.594 177.979 176.300 0.142 0.000 0.968 375 D CA 2.079 56.139 54.000 0.101 0.000 0.899 375 D CB -0.651 40.190 40.800 0.069 0.000 0.907 375 D HN 0.677 nan 8.370 nan 0.000 0.514 376 Y N 1.180 121.494 120.300 0.024 0.000 2.040 376 Y HA -0.186 4.364 4.550 -0.000 0.000 0.275 376 Y C 2.963 178.874 175.900 0.017 0.000 1.171 376 Y CA 2.268 60.379 58.100 0.019 0.000 1.123 376 Y CB -0.651 37.821 38.460 0.020 0.000 0.963 376 Y HN 0.238 nan 8.280 nan 0.000 0.493 377 V N 0.273 120.433 119.914 0.411 0.000 2.764 377 V HA -0.162 3.957 4.120 -0.000 0.000 0.261 377 V C 1.074 177.254 176.094 0.144 0.000 1.108 377 V CA 2.564 65.024 62.300 0.267 0.000 1.129 377 V CB -2.070 29.847 31.823 0.155 0.000 0.701 377 V HN 0.582 nan 8.190 nan 0.000 0.495 383 I N -0.988 119.596 120.570 0.024 0.000 2.474 383 I HA 1.058 5.228 4.170 -0.000 0.000 0.294 383 I C 0.301 176.374 176.117 -0.073 0.000 1.005 383 I CA -0.752 60.555 61.300 0.012 0.000 1.113 383 I CB 0.704 38.730 38.000 0.044 0.000 1.289 383 I HN 1.344 nan 8.210 nan 0.000 0.436 384 K N 3.456 123.779 120.400 -0.128 0.000 2.468 384 K HA 1.044 5.363 4.320 -0.000 0.000 0.252 384 K C -0.636 175.759 176.600 -0.340 0.000 0.932 384 K CA -0.125 56.023 56.287 -0.231 0.000 0.794 384 K CB 1.471 33.886 32.500 -0.142 0.000 1.241 384 K HN 2.800 nan 8.250 nan 0.000 0.428 385 A N 1.360 123.810 122.820 -0.616 0.000 2.587 385 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 385 A C -1.427 175.842 177.584 -0.525 0.000 1.087 385 A CA -0.574 51.101 52.037 -0.604 0.000 0.692 385 A CB 1.374 19.925 19.000 -0.747 0.000 1.291 385 A HN 1.040 nan 8.150 nan 0.000 0.407 386 H N 1.740 120.613 119.070 -0.327 0.000 2.759 386 H HA 0.617 5.173 4.556 -0.000 0.000 0.354 386 H C -2.047 173.211 175.328 -0.116 0.000 1.074 386 H CA -0.485 55.453 56.048 -0.184 0.000 1.226 386 H CB 1.224 30.897 29.762 -0.148 0.000 1.648 386 H HN 0.566 nan 8.280 nan 0.000 0.529 387 L N 4.715 125.534 121.223 -0.674 0.000 2.313 387 L HA 0.381 4.721 4.340 -0.000 0.000 0.283 387 L C -0.142 176.336 176.870 -0.653 0.000 1.013 387 L CA -0.677 53.862 54.840 -0.502 0.000 0.816 387 L CB 1.977 43.866 42.059 -0.283 0.000 1.236 387 L HN 0.431 nan 8.230 nan 0.000 0.419 388 K N 4.759 124.955 120.400 -0.340 0.000 2.414 388 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 388 K C -1.239 175.309 176.600 -0.086 0.000 1.037 388 K CA -0.366 55.805 56.287 -0.195 0.000 0.980 388 K CB 0.669 33.151 32.500 -0.031 0.000 1.280 388 K HN 0.507 nan 8.250 nan 0.000 0.451 389 L N 2.609 123.796 121.223 -0.060 0.000 2.295 389 L HA 0.400 4.740 4.340 -0.000 0.000 0.285 389 L C 0.323 177.201 176.870 0.012 0.000 1.035 389 L CA -0.827 54.038 54.840 0.041 0.000 0.806 389 L CB 1.758 43.918 42.059 0.168 0.000 1.214 389 L HN 0.491 nan 8.230 nan 0.000 0.426 390 T N 1.695 116.239 114.554 -0.017 0.000 2.867 390 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 390 T C -0.342 174.255 174.700 -0.171 0.000 1.000 390 T CA -0.356 61.665 62.100 -0.133 0.000 1.042 390 T CB 1.034 69.817 68.868 -0.143 0.000 0.973 390 T HN 0.809 nan 8.240 nan 0.000 0.465 391 S N 3.002 118.503 115.700 -0.332 0.000 2.570 391 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 391 S C -1.895 172.438 174.600 -0.445 0.000 1.149 391 S CA -0.888 57.177 58.200 -0.224 0.000 0.837 391 S CB 1.026 64.279 63.200 0.088 0.000 1.124 391 S HN 0.669 nan 8.310 nan 0.000 0.465 392 Y N 0.140 120.484 120.300 0.073 0.000 2.570 392 Y HA 0.557 5.107 4.550 -0.000 0.000 0.345 392 Y C 0.324 176.259 175.900 0.058 0.000 1.014 392 Y CA -1.595 56.538 58.100 0.055 0.000 1.063 392 Y CB 0.731 39.222 38.460 0.052 0.000 1.272 392 Y HN 0.534 nan 8.280 nan 0.000 0.477 393 I N 2.252 122.953 120.570 0.218 0.000 2.668 393 I HA -0.100 4.069 4.170 -0.000 0.000 0.285 393 I C 0.369 176.580 176.117 0.156 0.000 1.168 393 I CA 0.266 61.654 61.300 0.146 0.000 1.424 393 I CB -0.064 38.019 38.000 0.138 0.000 1.377 393 I HN 0.658 nan 8.210 nan 0.000 0.560 394 D N 7.589 128.052 120.400 0.105 0.000 2.470 394 D HA 0.020 4.660 4.640 -0.000 0.000 0.226 394 D C 1.215 177.554 176.300 0.065 0.000 1.196 394 D CA -0.055 53.995 54.000 0.083 0.000 0.979 394 D CB 0.440 41.252 40.800 0.021 0.000 1.059 394 D HN 0.398 nan 8.370 nan 0.000 0.515 395 K N 0.893 121.373 120.400 0.133 0.000 2.189 395 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 395 K C 1.854 178.449 176.600 -0.010 0.000 1.046 395 K CA 1.558 57.923 56.287 0.132 0.000 0.928 395 K CB -0.006 32.600 32.500 0.177 0.000 0.720 395 K HN 0.436 nan 8.250 nan 0.000 0.458 396 S N 0.560 116.057 115.700 -0.337 0.000 2.474 396 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 396 S C 1.526 175.951 174.600 -0.293 0.000 0.997 396 S CA 0.867 58.637 58.200 -0.717 0.000 0.949 396 S CB 0.057 62.452 63.200 -1.342 0.000 0.766 396 S HN 0.260 nan 8.310 nan 0.000 0.517 397 K N 0.253 120.563 120.400 -0.150 0.000 2.399 397 K HA 0.278 4.597 4.320 -0.000 0.000 0.196 397 K C -0.371 176.220 176.600 -0.015 0.000 1.103 397 K CA 0.219 56.457 56.287 -0.081 0.000 0.986 397 K CB 1.000 33.455 32.500 -0.075 0.000 0.952 397 K HN 0.232 nan 8.250 nan 0.000 0.541 398 V N 4.619 124.560 119.914 0.045 0.000 2.205 398 V HA 0.103 4.223 4.120 -0.000 0.000 0.263 398 V C -1.800 174.449 176.094 0.258 0.000 1.138 398 V CA -1.022 61.346 62.300 0.114 0.000 1.059 398 V CB 0.830 32.729 31.823 0.127 0.000 1.232 398 V HN 0.041 nan 8.190 nan 0.000 0.469 399 P HA -0.043 nan 4.420 nan 0.000 0.221 399 P C 0.315 177.800 177.300 0.308 0.000 1.155 399 P CA 0.666 63.886 63.100 0.201 0.000 0.812 399 P CB 0.543 32.298 31.700 0.091 0.000 0.801 400 N N 0.183 119.019 118.700 0.226 0.000 2.489 400 N HA 0.210 4.950 4.740 -0.000 0.000 0.284 400 N C -0.006 175.576 175.510 0.119 0.000 1.158 400 N CA -0.692 52.471 53.050 0.188 0.000 0.965 400 N CB 0.388 38.926 38.487 0.086 0.000 1.195 400 N HN -0.092 nan 8.380 nan 0.000 0.506 401 N N 0.218 118.984 118.700 0.110 0.000 2.483 401 N HA 0.175 4.915 4.740 -0.000 0.000 0.269 401 N C 0.225 175.693 175.510 -0.070 0.000 1.209 401 N CA 0.846 53.880 53.050 -0.027 0.000 0.969 401 N CB 0.228 38.765 38.487 0.082 0.000 1.173 401 N HN 0.719 nan 8.380 nan 0.000 0.475 402 N N -0.607 118.019 118.700 -0.123 0.000 2.747 402 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 402 N C -0.285 175.173 175.510 -0.086 0.000 1.107 402 N CA 1.349 54.348 53.050 -0.085 0.000 0.707 402 N CB -2.580 35.886 38.487 -0.035 0.000 1.054 402 N HN 0.640 nan 8.380 nan 0.000 0.555 403 T N 0.995 115.471 114.554 -0.130 0.000 2.727 403 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 403 T C 0.837 175.486 174.700 -0.086 0.000 0.915 403 T CA 0.555 62.598 62.100 -0.095 0.000 1.066 403 T CB 0.741 69.545 68.868 -0.107 0.000 0.891 403 T HN 1.002 nan 8.240 nan 0.000 0.516 404 K N 2.091 122.457 120.400 -0.057 0.000 2.297 404 K HA 0.747 5.066 4.320 -0.000 0.000 0.286 404 K C -0.336 176.239 176.600 -0.042 0.000 1.053 404 K CA -0.503 55.756 56.287 -0.046 0.000 0.940 404 K CB 0.136 32.616 32.500 -0.033 0.000 1.019 404 K HN 0.805 nan 8.250 nan 0.000 0.475 405 L N -0.311 120.888 121.223 -0.041 0.000 2.388 405 L HA 0.886 5.226 4.340 -0.000 0.000 0.264 405 L C 0.075 176.929 176.870 -0.026 0.000 0.998 405 L CA -0.368 54.450 54.840 -0.036 0.000 0.817 405 L CB 1.269 43.303 42.059 -0.041 0.000 1.338 405 L HN 1.026 nan 8.230 nan 0.000 0.414 406 D N 1.629 122.013 120.400 -0.027 0.000 2.485 406 D HA 0.585 5.225 4.640 -0.000 0.000 0.256 406 D C 0.061 176.347 176.300 -0.024 0.000 1.141 406 D CA 0.226 54.214 54.000 -0.019 0.000 0.942 406 D CB 0.900 41.688 40.800 -0.020 0.000 1.003 406 D HN 1.944 nan 8.370 nan 0.000 0.507 407 V N -1.546 118.364 119.914 -0.008 0.000 2.811 407 V HA 0.694 4.814 4.120 -0.000 0.000 0.302 407 V C 0.114 176.212 176.094 0.008 0.000 1.063 407 V CA -0.436 61.856 62.300 -0.013 0.000 1.088 407 V CB 1.443 33.305 31.823 0.064 0.000 0.982 407 V HN 0.578 nan 8.190 nan 0.000 0.485 408 E N 2.236 122.379 120.200 -0.095 0.000 2.308 408 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 408 E C -2.162 174.282 176.600 -0.259 0.000 0.890 408 E CA -0.748 55.615 56.400 -0.061 0.000 0.754 408 E CB 2.270 31.922 29.700 -0.080 0.000 1.207 408 E HN 0.801 nan 8.360 nan 0.000 0.426 409 Y N 1.671 121.785 120.300 -0.309 0.000 2.376 409 Y HA 0.394 4.944 4.550 -0.000 0.000 0.340 409 Y C -0.153 175.507 175.900 -0.400 0.000 0.965 409 Y CA -0.827 56.944 58.100 -0.549 0.000 1.078 409 Y CB 1.730 39.416 38.460 -1.291 0.000 1.193 409 Y HN 0.193 nan 8.280 nan 0.000 0.452 410 K N 1.904 122.220 120.400 -0.140 0.000 2.156 410 K HA 0.902 5.222 4.320 -0.000 0.000 0.254 410 K C -0.475 176.186 176.600 0.102 0.000 0.950 410 K CA -0.743 55.541 56.287 -0.005 0.000 0.849 410 K CB 1.523 34.002 32.500 -0.034 0.000 1.100 410 K HN 0.882 nan 8.250 nan 0.000 0.434 411 T N 0.455 115.069 114.554 0.099 0.000 3.011 411 T HA 0.586 4.936 4.350 -0.000 0.000 0.303 411 T C 0.372 175.049 174.700 -0.038 0.000 0.997 411 T CA -0.007 62.111 62.100 0.029 0.000 1.007 411 T CB 1.040 69.927 68.868 0.033 0.000 1.017 411 T HN 0.683 nan 8.240 nan 0.000 0.443 412 A N 2.213 124.986 122.820 -0.078 0.000 5.175 412 A HA -0.146 4.174 4.320 -0.000 0.000 0.332 412 A C 1.023 178.596 177.584 -0.017 0.000 1.800 412 A CA 2.112 54.115 52.037 -0.057 0.000 0.707 412 A CB -1.603 17.357 19.000 -0.066 0.000 1.405 412 A HN 1.478 nan 8.150 nan 0.000 0.388 413 L N 0.332 121.556 121.223 0.001 0.000 3.122 413 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 413 L C 0.233 177.114 176.870 0.019 0.000 1.222 413 L CA 0.558 55.405 54.840 0.011 0.000 1.028 413 L CB 0.914 42.986 42.059 0.023 0.000 1.386 413 L HN 0.422 nan 8.230 nan 0.000 0.578 414 S N -0.550 115.165 115.700 0.025 0.000 2.578 414 S HA 0.858 5.327 4.470 -0.000 0.000 0.301 414 S C -0.045 174.586 174.600 0.052 0.000 1.091 414 S CA -0.636 57.589 58.200 0.041 0.000 1.032 414 S CB 2.127 65.360 63.200 0.055 0.000 1.064 414 S HN 0.267 nan 8.310 nan 0.000 0.508 415 S N 0.130 115.863 115.700 0.055 0.000 2.705 415 S HA 0.863 5.333 4.470 -0.000 0.000 0.280 415 S C -1.250 173.391 174.600 0.068 0.000 1.174 415 S CA -0.829 57.404 58.200 0.055 0.000 0.823 415 S CB 1.442 64.650 63.200 0.013 0.000 1.162 415 S HN 0.950 nan 8.310 nan 0.000 0.487 416 V N 0.076 120.028 119.914 0.063 0.000 3.048 416 V HA 0.825 4.945 4.120 -0.000 0.000 0.303 416 V C -0.750 175.376 176.094 0.053 0.000 1.214 416 V CA 0.365 62.707 62.300 0.069 0.000 0.984 416 V CB 1.396 33.285 31.823 0.110 0.000 1.054 416 V HN 1.608 nan 8.190 nan 0.000 0.430 417 N N 3.463 122.187 118.700 0.041 0.000 2.335 417 N HA 0.880 5.619 4.740 -0.000 0.000 0.304 417 N C -0.965 174.565 175.510 0.034 0.000 1.135 417 N CA -0.340 52.730 53.050 0.033 0.000 0.817 417 N CB 2.289 40.784 38.487 0.014 0.000 1.294 417 N HN 0.996 nan 8.380 nan 0.000 0.497 418 K N 0.135 120.556 120.400 0.035 0.000 2.546 418 K HA 0.598 4.918 4.320 -0.000 0.000 0.264 418 K C -1.498 175.112 176.600 0.017 0.000 0.937 418 K CA -0.339 55.964 56.287 0.026 0.000 0.833 418 K CB 2.051 34.568 32.500 0.029 0.000 1.378 418 K HN 0.580 nan 8.250 nan 0.000 0.432 419 T N 4.008 118.567 114.554 0.008 0.000 2.829 419 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 419 T C -0.521 174.176 174.700 -0.004 0.000 0.999 419 T CA -0.662 61.437 62.100 -0.001 0.000 0.983 419 T CB 0.462 69.328 68.868 -0.004 0.000 0.968 419 T HN 0.561 nan 8.240 nan 0.000 0.446 420 I N -0.920 119.643 120.570 -0.011 0.000 3.195 420 I HA 0.773 4.943 4.170 -0.000 0.000 0.313 420 I C -1.294 174.803 176.117 -0.034 0.000 1.237 420 I CA -0.964 60.325 61.300 -0.019 0.000 0.963 420 I CB 2.628 40.618 38.000 -0.017 0.000 1.278 420 I HN 0.379 nan 8.210 nan 0.000 0.460 421 T N 2.462 116.989 114.554 -0.045 0.000 2.841 421 T HA 0.459 4.808 4.350 -0.000 0.000 0.285 421 T C -0.534 174.103 174.700 -0.104 0.000 0.991 421 T CA -0.405 61.654 62.100 -0.068 0.000 0.966 421 T CB 1.912 70.746 68.868 -0.055 0.000 0.962 421 T HN 0.425 nan 8.240 nan 0.000 0.438 422 V N 3.804 123.620 119.914 -0.163 0.000 2.427 422 V HA 0.276 4.396 4.120 -0.000 0.000 0.268 422 V C 0.501 176.353 176.094 -0.402 0.000 1.046 422 V CA -0.253 61.875 62.300 -0.286 0.000 0.970 422 V CB 0.587 32.185 31.823 -0.375 0.000 1.001 422 V HN 0.843 nan 8.190 nan 0.000 0.476 423 E N 5.141 125.149 120.200 -0.320 0.000 2.155 423 E HA 0.411 4.761 4.350 -0.000 0.000 0.264 423 E C -1.143 175.360 176.600 -0.161 0.000 0.886 423 E CA -0.513 55.749 56.400 -0.229 0.000 0.752 423 E CB 0.956 30.616 29.700 -0.068 0.000 1.133 423 E HN 0.651 nan 8.360 nan 0.000 0.414 424 Y N 1.670 121.983 120.300 0.022 0.000 2.453 424 Y HA 0.456 5.006 4.550 -0.000 0.000 0.344 424 Y C 1.160 177.275 175.900 0.358 0.000 1.323 424 Y CA -0.741 57.434 58.100 0.125 0.000 1.526 424 Y CB 0.627 39.184 38.460 0.162 0.000 1.603 424 Y HN 0.604 nan 8.280 nan 0.000 0.563 425 Q N 0.289 120.561 119.800 0.787 0.000 2.180 425 Q HA 0.724 5.064 4.340 -0.000 0.000 0.241 425 Q C -0.670 175.467 176.000 0.227 0.000 0.970 425 Q CA -0.629 55.380 55.803 0.343 0.000 0.919 425 Q CB 0.758 29.600 28.738 0.173 0.000 1.222 425 Q HN 0.660 nan 8.270 nan 0.000 0.482 426 K N 1.671 122.186 120.400 0.192 0.000 2.208 426 K HA 0.822 5.142 4.320 -0.000 0.000 0.247 426 K C -2.662 174.051 176.600 0.189 0.000 0.953 426 K CA -1.472 54.909 56.287 0.157 0.000 0.837 426 K CB 1.133 33.709 32.500 0.127 0.000 1.131 426 K HN 0.820 nan 8.250 nan 0.000 0.431 427 P HA 0.156 nan 4.420 nan 0.000 0.280 427 P C -0.868 176.551 177.300 0.198 0.000 1.244 427 P CA -0.324 62.851 63.100 0.125 0.000 0.784 427 P CB 0.521 32.238 31.700 0.029 0.000 0.913 428 N N 1.583 120.478 118.700 0.326 0.000 2.513 428 N HA 0.199 4.939 4.740 -0.000 0.000 0.274 428 N C -0.081 175.521 175.510 0.153 0.000 1.189 428 N CA -0.350 52.833 53.050 0.221 0.000 0.975 428 N CB 0.711 39.337 38.487 0.233 0.000 1.157 428 N HN 0.550 nan 8.380 nan 0.000 0.465 429 E N 0.197 120.469 120.200 0.121 0.000 2.390 429 E HA 0.281 4.631 4.350 -0.000 0.000 0.280 429 E C -1.734 174.929 176.600 0.106 0.000 0.992 429 E CA -0.972 55.504 56.400 0.128 0.000 0.790 429 E CB 1.662 31.460 29.700 0.164 0.000 1.248 429 E HN 0.469 nan 8.360 nan 0.000 0.447 430 N N 1.218 119.982 118.700 0.107 0.000 2.594 430 N HA 0.247 4.987 4.740 -0.000 0.000 0.280 430 N C -0.607 174.944 175.510 0.067 0.000 1.156 430 N CA -0.370 52.723 53.050 0.072 0.000 0.831 430 N CB 0.644 39.164 38.487 0.055 0.000 1.379 430 N HN 0.661 nan 8.380 nan 0.000 0.536 431 R N -0.553 119.972 120.500 0.042 0.000 3.934 431 R HA -0.244 4.096 4.340 -0.000 0.000 0.384 431 R C 1.224 177.514 176.300 -0.017 0.000 0.241 431 R CA 2.545 58.635 56.100 -0.016 0.000 1.241 431 R CB -1.647 28.641 30.300 -0.020 0.000 0.999 431 R HN 0.687 nan 8.270 nan 0.000 0.562 432 T N -1.357 113.187 114.554 -0.017 0.000 3.129 432 T HA 0.584 4.934 4.350 -0.000 0.000 0.251 432 T C 0.542 175.378 174.700 0.227 0.000 1.117 432 T CA 0.385 62.530 62.100 0.074 0.000 1.034 432 T CB 0.043 68.924 68.868 0.023 0.000 0.968 432 T HN 0.678 nan 8.240 nan 0.000 0.526 433 A N 2.197 125.112 122.820 0.159 0.000 2.309 433 A HA 0.688 5.008 4.320 -0.000 0.000 0.298 433 A C 0.005 177.682 177.584 0.155 0.000 1.165 433 A CA -0.945 51.172 52.037 0.134 0.000 0.821 433 A CB 0.061 19.113 19.000 0.086 0.000 1.102 433 A HN 0.846 nan 8.150 nan 0.000 0.500 434 N N -1.927 116.842 118.700 0.114 0.000 2.710 434 N HA 0.656 5.396 4.740 -0.000 0.000 0.257 434 N C -0.955 174.579 175.510 0.040 0.000 1.140 434 N CA -0.213 52.885 53.050 0.080 0.000 0.953 434 N CB 1.092 39.604 38.487 0.043 0.000 1.664 434 N HN 1.474 nan 8.380 nan 0.000 0.497 435 L N -0.780 120.457 121.223 0.023 0.000 2.999 435 L HA 0.924 5.264 4.340 -0.000 0.000 0.274 435 L C -1.663 175.061 176.870 -0.244 0.000 1.044 435 L CA -0.845 53.964 54.840 -0.052 0.000 0.943 435 L CB 1.518 43.561 42.059 -0.026 0.000 1.522 435 L HN 1.109 nan 8.230 nan 0.000 0.400 436 Q N 0.264 119.752 119.800 -0.520 0.000 2.527 436 Q HA 0.835 5.174 4.340 -0.000 0.000 0.280 436 Q C -0.805 174.600 176.000 -0.991 0.000 0.977 436 Q CA -0.172 54.784 55.803 -1.411 0.000 0.837 436 Q CB 1.940 30.087 28.738 -0.986 0.000 1.454 436 Q HN 2.280 nan 8.270 nan 0.000 0.387 437 S N 0.854 115.919 115.700 -1.058 0.000 2.579 437 S HA 0.900 5.370 4.470 -0.000 0.000 0.272 437 S C -1.059 173.305 174.600 -0.394 0.000 1.141 437 S CA -0.775 57.109 58.200 -0.527 0.000 0.843 437 S CB 2.109 65.129 63.200 -0.301 0.000 1.122 437 S HN 0.806 nan 8.310 nan 0.000 0.468 438 M N 1.308 120.688 119.600 -0.367 0.000 2.413 438 M HA 0.558 5.038 4.480 -0.000 0.000 0.287 438 M C -2.238 173.963 176.300 -0.165 0.000 1.186 438 M CA -0.865 54.263 55.300 -0.287 0.000 0.927 438 M CB 1.273 33.689 32.600 -0.307 0.000 1.715 438 M HN 0.794 nan 8.290 nan 0.000 0.478 439 F N 2.075 121.980 119.950 -0.075 0.000 2.529 439 F HA 0.299 4.825 4.527 -0.000 0.000 0.365 439 F C 1.432 177.188 175.800 -0.074 0.000 1.102 439 F CA 0.697 58.658 58.000 -0.064 0.000 1.271 439 F CB 1.212 40.183 39.000 -0.048 0.000 1.120 439 F HN 0.793 nan 8.300 nan 0.000 0.579 440 T N -1.620 113.027 114.554 0.155 0.000 2.958 440 T HA 0.313 4.663 4.350 -0.000 0.000 0.256 440 T C 0.061 174.751 174.700 -0.016 0.000 0.983 440 T CA 0.386 62.500 62.100 0.025 0.000 0.924 440 T CB -0.451 68.408 68.868 -0.015 0.000 1.136 440 T HN 0.683 nan 8.240 nan 0.000 0.506 441 N N -0.507 118.184 118.700 -0.015 0.000 2.815 441 N HA 0.648 5.388 4.740 -0.000 0.000 0.253 441 N C -1.263 174.203 175.510 -0.073 0.000 1.202 441 N CA -0.431 52.591 53.050 -0.047 0.000 0.925 441 N CB 0.982 39.444 38.487 -0.041 0.000 1.622 441 N HN 1.054 nan 8.380 nan 0.000 0.497 442 I N -0.346 120.182 120.570 -0.070 0.000 2.534 442 I HA 0.769 4.939 4.170 -0.000 0.000 0.288 442 I C -1.085 175.032 176.117 -0.001 0.000 1.077 442 I CA -0.851 60.412 61.300 -0.062 0.000 1.051 442 I CB 1.645 39.570 38.000 -0.125 0.000 1.234 442 I HN 0.800 nan 8.210 nan 0.000 0.425 443 D N 3.579 124.005 120.400 0.042 0.000 2.472 443 D HA 0.293 4.933 4.640 -0.000 0.000 0.234 443 D C 1.169 177.507 176.300 0.063 0.000 1.088 443 D CA 0.371 54.389 54.000 0.030 0.000 0.882 443 D CB 1.999 42.799 40.800 -0.001 0.000 1.037 443 D HN 0.687 nan 8.370 nan 0.000 0.520 444 T N 2.182 116.779 114.554 0.071 0.000 2.915 444 T HA -0.126 4.223 4.350 -0.000 0.000 0.269 444 T C 1.969 176.684 174.700 0.024 0.000 1.071 444 T CA 2.341 64.502 62.100 0.102 0.000 1.132 444 T CB 0.205 69.122 68.868 0.081 0.000 0.878 444 T HN 0.475 nan 8.240 nan 0.000 0.479 445 K N 2.035 122.436 120.400 0.001 0.000 1.965 445 K HA -0.034 4.286 4.320 -0.000 0.000 0.214 445 K C 2.030 178.595 176.600 -0.059 0.000 1.046 445 K CA 1.880 58.154 56.287 -0.021 0.000 0.944 445 K CB -1.350 31.141 32.500 -0.015 0.000 0.726 445 K HN 0.497 nan 8.250 nan 0.000 0.441 446 N N -0.728 117.931 118.700 -0.069 0.000 2.550 446 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 446 N C 0.542 175.934 175.510 -0.198 0.000 1.110 446 N CA 1.363 54.352 53.050 -0.103 0.000 0.912 446 N CB -0.452 37.990 38.487 -0.075 0.000 0.968 446 N HN 0.970 nan 8.380 nan 0.000 0.448 447 H N -1.131 117.776 119.070 -0.271 0.000 2.904 447 H HA -0.090 4.466 4.556 -0.000 0.000 0.333 447 H C 0.403 175.285 175.328 -0.743 0.000 1.271 447 H CA 0.614 56.220 56.048 -0.736 0.000 1.183 447 H CB -2.631 26.684 29.762 -0.745 0.000 1.519 447 H HN 0.401 nan 8.280 nan 0.000 0.441 448 T N -2.114 112.317 114.554 -0.204 0.000 2.901 448 T HA 0.892 5.242 4.350 -0.000 0.000 0.293 448 T C 0.256 175.056 174.700 0.167 0.000 1.084 448 T CA -0.107 61.999 62.100 0.009 0.000 1.008 448 T CB 2.277 71.126 68.868 -0.032 0.000 1.170 448 T HN 2.043 nan 8.240 nan 0.000 0.509 449 V N -1.684 118.281 119.914 0.086 0.000 3.078 449 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 449 V C -0.938 175.152 176.094 -0.007 0.000 1.138 449 V CA -1.071 61.185 62.300 -0.072 0.000 1.007 449 V CB 1.782 33.392 31.823 -0.355 0.000 1.045 449 V HN 1.239 nan 8.190 nan 0.000 0.432 450 E N 1.747 121.950 120.200 0.005 0.000 2.210 450 E HA 0.513 4.862 4.350 -0.000 0.000 0.266 450 E C -1.167 175.551 176.600 0.196 0.000 0.883 450 E CA -0.656 55.785 56.400 0.069 0.000 0.761 450 E CB 2.095 31.803 29.700 0.014 0.000 1.156 450 E HN 0.876 nan 8.360 nan 0.000 0.412 451 Q N 3.522 123.420 119.800 0.163 0.000 2.320 451 Q HA 0.292 4.632 4.340 -0.000 0.000 0.268 451 Q C -1.409 174.591 176.000 0.001 0.000 1.023 451 Q CA -0.587 55.292 55.803 0.127 0.000 0.744 451 Q CB 1.675 30.484 28.738 0.118 0.000 1.246 451 Q HN 0.479 nan 8.270 nan 0.000 0.462 452 T N 5.051 119.567 114.554 -0.062 0.000 2.780 452 T HA 0.459 4.809 4.350 -0.000 0.000 0.294 452 T C -0.048 174.510 174.700 -0.237 0.000 0.949 452 T CA -0.052 61.984 62.100 -0.106 0.000 1.074 452 T CB 0.293 69.085 68.868 -0.127 0.000 0.910 452 T HN 0.492 nan 8.240 nan 0.000 0.501 453 I N 2.960 123.433 120.570 -0.161 0.000 2.530 453 I HA 0.417 4.586 4.170 -0.000 0.000 0.297 453 I C -1.010 175.073 176.117 -0.056 0.000 1.011 453 I CA -1.087 60.102 61.300 -0.185 0.000 1.107 453 I CB 1.628 39.581 38.000 -0.078 0.000 1.285 453 I HN 0.466 nan 8.210 nan 0.000 0.436 454 Y N 5.518 125.716 120.300 -0.170 0.000 2.377 454 Y HA 0.544 5.094 4.550 -0.000 0.000 0.339 454 Y C -0.105 175.735 175.900 -0.100 0.000 1.011 454 Y CA -1.298 56.720 58.100 -0.137 0.000 1.093 454 Y CB 1.553 39.905 38.460 -0.179 0.000 1.201 454 Y HN 0.146 nan 8.280 nan 0.000 0.455 455 I N 2.722 123.371 120.570 0.132 0.000 2.466 455 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 455 I C 0.509 176.684 176.117 0.096 0.000 1.026 455 I CA -0.942 60.414 61.300 0.093 0.000 1.078 455 I CB 1.378 39.438 38.000 0.099 0.000 1.249 455 I HN 0.839 nan 8.210 nan 0.000 0.429 456 N N 6.207 124.937 118.700 0.052 0.000 2.705 456 N HA -0.121 4.619 4.740 -0.000 0.000 0.255 456 N C -1.716 173.759 175.510 -0.058 0.000 1.008 456 N CA -0.050 53.011 53.050 0.018 0.000 0.742 456 N CB 0.193 38.737 38.487 0.095 0.000 0.906 456 N HN 0.455 nan 8.380 nan 0.000 0.541 457 P HA -0.090 nan 4.420 nan 0.000 0.217 457 P C 1.685 178.865 177.300 -0.200 0.000 1.151 457 P CA 1.516 64.521 63.100 -0.159 0.000 0.828 457 P CB -0.078 31.540 31.700 -0.136 0.000 0.788 458 L N -0.489 120.563 121.223 -0.284 0.000 2.549 458 L HA 0.138 4.477 4.340 -0.000 0.000 0.229 458 L C 1.411 178.056 176.870 -0.376 0.000 1.158 458 L CA 1.235 55.839 54.840 -0.395 0.000 0.842 458 L CB -1.909 39.741 42.059 -0.682 0.000 0.952 458 L HN 0.037 nan 8.230 nan 0.000 0.452 459 R N -1.550 118.790 120.500 -0.266 0.000 3.125 459 R HA -0.128 4.212 4.340 -0.000 0.000 0.258 459 R C -0.906 175.413 176.300 0.031 0.000 0.968 459 R CA 0.354 56.394 56.100 -0.100 0.000 0.656 459 R CB -2.188 28.075 30.300 -0.062 0.000 1.251 459 R HN 0.681 nan 8.270 nan 0.000 0.428 460 Y N -0.142 120.173 120.300 0.024 0.000 2.545 460 Y HA 0.575 5.125 4.550 -0.000 0.000 0.324 460 Y C 1.272 177.191 175.900 0.032 0.000 1.220 460 Y CA -1.090 57.025 58.100 0.025 0.000 1.290 460 Y CB 1.024 39.499 38.460 0.026 0.000 1.355 460 Y HN 0.336 nan 8.280 nan 0.000 0.516 461 S N 0.587 116.407 115.700 0.200 0.000 2.695 461 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 461 S C -0.099 174.557 174.600 0.094 0.000 1.203 461 S CA -0.643 57.626 58.200 0.114 0.000 1.061 461 S CB -0.708 62.533 63.200 0.069 0.000 1.152 461 S HN 0.651 nan 8.310 nan 0.000 0.495 462 A N 2.373 125.258 122.820 0.109 0.000 2.310 462 A HA 0.676 4.996 4.320 -0.000 0.000 0.300 462 A C 0.621 178.236 177.584 0.052 0.000 1.269 462 A CA -0.327 51.760 52.037 0.082 0.000 0.909 462 A CB -0.440 18.618 19.000 0.097 0.000 1.144 462 A HN 1.039 nan 8.150 nan 0.000 0.540 463 K N 1.398 121.820 120.400 0.037 0.000 2.143 463 K HA 0.639 4.959 4.320 -0.000 0.000 0.272 463 K C 0.837 177.449 176.600 0.020 0.000 1.001 463 K CA 0.568 56.870 56.287 0.026 0.000 0.915 463 K CB -0.152 32.361 32.500 0.021 0.000 1.047 463 K HN 2.280 nan 8.250 nan 0.000 0.458 464 E N -0.104 120.106 120.200 0.017 0.000 3.170 464 E HA -0.168 4.182 4.350 -0.000 0.000 0.284 464 E C 0.554 177.162 176.600 0.012 0.000 0.967 464 E CA 1.457 57.866 56.400 0.016 0.000 0.919 464 E CB -2.923 26.786 29.700 0.015 0.000 1.469 464 E HN 1.290 nan 8.360 nan 0.000 0.444 465 T N 1.545 116.103 114.554 0.007 0.000 2.819 465 T HA 0.221 4.571 4.350 -0.000 0.000 0.282 465 T C 0.255 174.950 174.700 -0.007 0.000 1.013 465 T CA 0.753 62.853 62.100 -0.000 0.000 1.159 465 T CB 0.088 68.945 68.868 -0.018 0.000 1.007 465 T HN 0.671 nan 8.240 nan 0.000 0.514 466 N N 2.463 121.165 118.700 0.002 0.000 2.249 466 N HA 0.400 5.139 4.740 -0.000 0.000 0.296 466 N C -1.667 173.845 175.510 0.004 0.000 1.051 466 N CA -0.529 52.522 53.050 0.003 0.000 0.815 466 N CB 2.010 40.504 38.487 0.011 0.000 1.487 466 N HN 0.282 nan 8.380 nan 0.000 0.475 467 V N 3.335 123.250 119.914 0.000 0.000 2.495 467 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 467 V C -0.192 175.908 176.094 0.010 0.000 1.031 467 V CA -0.953 61.349 62.300 0.004 0.000 0.871 467 V CB 1.607 33.428 31.823 -0.004 0.000 0.988 467 V HN 0.727 nan 8.190 nan 0.000 0.432 468 N N 5.121 123.829 118.700 0.013 0.000 2.399 468 N HA 0.464 5.204 4.740 -0.000 0.000 0.284 468 N C -1.278 174.242 175.510 0.017 0.000 1.025 468 N CA -0.440 52.619 53.050 0.015 0.000 0.885 468 N CB 1.740 40.236 38.487 0.015 0.000 1.339 468 N HN 0.625 nan 8.380 nan 0.000 0.487 469 I N 1.941 122.522 120.570 0.018 0.000 2.307 469 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 469 I C 0.403 176.535 176.117 0.026 0.000 1.021 469 I CA -0.581 60.732 61.300 0.021 0.000 1.224 469 I CB 1.314 39.328 38.000 0.024 0.000 1.376 469 I HN 0.378 nan 8.210 nan 0.000 0.470 470 S N 3.808 119.524 115.700 0.026 0.000 2.472 470 S HA 0.536 5.006 4.470 -0.000 0.000 0.303 470 S C 0.913 175.536 174.600 0.038 0.000 1.099 470 S CA -0.450 57.767 58.200 0.028 0.000 1.077 470 S CB 1.664 64.877 63.200 0.022 0.000 1.031 470 S HN 0.793 nan 8.310 nan 0.000 0.487 471 G N 2.146 110.971 108.800 0.043 0.000 2.880 471 G HA2 0.161 4.120 3.960 -0.000 0.000 0.209 471 G HA3 0.161 4.120 3.960 -0.000 0.000 0.209 471 G C 0.552 175.481 174.900 0.049 0.000 1.157 471 G CA 0.200 45.333 45.100 0.056 0.000 0.779 471 G HN 1.014 nan 8.290 nan 0.000 0.539 472 N N 0.696 119.417 118.700 0.035 0.000 2.469 472 N HA 0.581 5.321 4.740 -0.000 0.000 0.239 472 N C 0.382 175.907 175.510 0.025 0.000 1.053 472 N CA 0.060 53.127 53.050 0.029 0.000 0.937 472 N CB 0.872 39.372 38.487 0.022 0.000 1.163 472 N HN 0.358 nan 8.380 nan 0.000 0.509 473 G N -1.396 107.421 108.800 0.028 0.000 2.489 473 G HA2 0.495 4.455 3.960 -0.000 0.000 0.327 473 G HA3 0.495 4.455 3.960 -0.000 0.000 0.327 473 G C 0.703 175.612 174.900 0.015 0.000 1.189 473 G CA 0.428 45.541 45.100 0.021 0.000 0.962 473 G HN 0.683 nan 8.290 nan 0.000 0.486 474 D N -1.607 118.797 120.400 0.007 0.000 2.363 474 D HA 0.392 5.031 4.640 -0.000 0.000 0.226 474 D C 1.434 177.736 176.300 0.004 0.000 1.020 474 D CA 1.846 55.848 54.000 0.003 0.000 0.892 474 D CB -0.147 40.650 40.800 -0.004 0.000 0.900 474 D HN 0.793 nan 8.370 nan 0.000 0.531 475 E N -1.879 118.327 120.200 0.009 0.000 2.614 475 E HA 0.524 4.873 4.350 -0.000 0.000 0.201 475 E C 1.302 177.911 176.600 0.016 0.000 0.889 475 E CA 0.744 57.150 56.400 0.010 0.000 1.564 475 E CB 0.466 30.170 29.700 0.006 0.000 1.623 475 E HN 0.807 nan 8.360 nan 0.000 0.898 476 G N -0.621 108.194 108.800 0.025 0.000 2.933 476 G HA2 0.655 4.614 3.960 -0.000 0.000 0.203 476 G HA3 0.655 4.614 3.960 -0.000 0.000 0.203 476 G C -0.121 174.804 174.900 0.042 0.000 1.170 476 G CA 0.683 45.802 45.100 0.031 0.000 0.880 476 G HN 1.336 nan 8.290 nan 0.000 0.573 477 S N -2.306 113.428 115.700 0.057 0.000 2.683 477 S HA 0.718 5.188 4.470 -0.000 0.000 0.264 477 S C -0.813 173.845 174.600 0.097 0.000 1.066 477 S CA 0.370 58.612 58.200 0.071 0.000 0.846 477 S CB 1.146 64.381 63.200 0.058 0.000 1.114 477 S HN 2.178 nan 8.310 nan 0.000 0.476 478 T N -3.196 111.419 114.554 0.102 0.000 2.769 478 T HA 0.776 5.126 4.350 -0.000 0.000 0.306 478 T C -0.618 174.136 174.700 0.090 0.000 1.400 478 T CA -0.360 61.815 62.100 0.124 0.000 1.007 478 T CB 0.692 69.647 68.868 0.145 0.000 1.392 478 T HN 2.268 nan 8.240 nan 0.000 0.500 479 I N 1.823 122.441 120.570 0.080 0.000 2.371 479 I HA 0.704 4.874 4.170 -0.000 0.000 0.282 479 I C -0.218 175.923 176.117 0.040 0.000 1.031 479 I CA -1.319 60.011 61.300 0.049 0.000 1.180 479 I CB -0.011 38.008 38.000 0.031 0.000 1.336 479 I HN 0.655 nan 8.210 nan 0.000 0.467 480 I N 5.152 125.744 120.570 0.037 0.000 2.312 480 I HA 0.680 4.849 4.170 -0.000 0.000 0.291 480 I C 0.361 176.490 176.117 0.020 0.000 1.031 480 I CA -0.199 61.120 61.300 0.031 0.000 1.293 480 I CB -0.033 37.986 38.000 0.032 0.000 1.403 480 I HN 0.801 nan 8.210 nan 0.000 0.484 481 D N 2.604 123.013 120.400 0.014 0.000 2.895 481 D HA 0.508 5.147 4.640 -0.000 0.000 0.320 481 D C 0.661 176.964 176.300 0.005 0.000 1.249 481 D CA 0.198 54.203 54.000 0.008 0.000 0.997 481 D CB 0.443 41.245 40.800 0.004 0.000 1.430 481 D HN 0.440 nan 8.370 nan 0.000 0.558 482 D N -1.045 119.356 120.400 0.001 0.000 2.351 482 D HA 0.037 4.676 4.640 -0.000 0.000 0.216 482 D C 1.989 178.288 176.300 -0.001 0.000 0.968 482 D CA 2.381 56.381 54.000 -0.000 0.000 0.899 482 D CB -0.573 40.225 40.800 -0.003 0.000 0.907 482 D HN 0.706 nan 8.370 nan 0.000 0.514 483 S N -1.146 114.552 115.700 -0.003 0.000 2.501 483 S HA 0.071 4.541 4.470 -0.000 0.000 0.220 483 S C 1.201 175.800 174.600 -0.003 0.000 0.997 483 S CA 0.466 58.663 58.200 -0.006 0.000 0.919 483 S CB -0.283 62.910 63.200 -0.012 0.000 0.778 483 S HN 0.336 nan 8.310 nan 0.000 0.523 484 T N 3.803 118.359 114.554 0.004 0.000 2.867 484 T HA 0.302 4.651 4.350 -0.000 0.000 0.297 484 T C 0.038 174.743 174.700 0.008 0.000 0.989 484 T CA 0.158 62.264 62.100 0.010 0.000 1.159 484 T CB -0.035 68.844 68.868 0.018 0.000 0.928 484 T HN 0.301 nan 8.240 nan 0.000 0.538 485 I N 4.427 125.001 120.570 0.007 0.000 2.325 485 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 485 I C 0.067 176.190 176.117 0.010 0.000 1.019 485 I CA -0.364 60.938 61.300 0.004 0.000 1.302 485 I CB 0.723 38.721 38.000 -0.004 0.000 1.401 485 I HN 0.469 nan 8.210 nan 0.000 0.485 486 I N 7.047 127.625 120.570 0.012 0.000 2.437 486 I HA 0.310 4.480 4.170 -0.000 0.000 0.279 486 I C -0.223 175.907 176.117 0.023 0.000 1.028 486 I CA -0.676 60.637 61.300 0.022 0.000 1.142 486 I CB 0.748 38.762 38.000 0.024 0.000 1.266 486 I HN 0.430 nan 8.210 nan 0.000 0.461 487 K N 5.107 125.537 120.400 0.049 0.000 2.118 487 K HA 0.784 5.104 4.320 -0.000 0.000 0.254 487 K C -0.766 175.919 176.600 0.141 0.000 0.961 487 K CA -0.754 55.573 56.287 0.067 0.000 0.876 487 K CB 2.856 35.448 32.500 0.153 0.000 1.077 487 K HN 0.227 nan 8.250 nan 0.000 0.440 488 V N 2.553 122.455 119.914 -0.021 0.000 2.808 488 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 488 V C -1.568 174.479 176.094 -0.078 0.000 1.099 488 V CA -0.995 61.372 62.300 0.112 0.000 0.920 488 V CB 1.649 33.499 31.823 0.046 0.000 1.014 488 V HN 0.581 nan 8.190 nan 0.000 0.425 489 Y N 1.249 121.637 120.300 0.147 0.000 2.477 489 Y HA 0.755 5.305 4.550 -0.000 0.000 0.347 489 Y C 0.294 176.264 175.900 0.116 0.000 0.981 489 Y CA -1.187 56.999 58.100 0.143 0.000 1.033 489 Y CB 1.855 40.406 38.460 0.152 0.000 1.245 489 Y HN 0.625 nan 8.280 nan 0.000 0.455 490 K N 1.591 122.099 120.400 0.179 0.000 2.263 490 K HA 0.701 5.021 4.320 -0.000 0.000 0.272 490 K C -0.847 175.667 176.600 -0.143 0.000 1.033 490 K CA -0.770 55.413 56.287 -0.174 0.000 0.884 490 K CB 0.541 32.958 32.500 -0.138 0.000 1.107 490 K HN 0.596 nan 8.250 nan 0.000 0.460 491 V N 3.128 122.878 119.914 -0.274 0.000 2.479 491 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 491 V C 1.552 177.584 176.094 -0.102 0.000 1.031 491 V CA -0.359 61.880 62.300 -0.101 0.000 1.038 491 V CB 0.463 32.180 31.823 -0.176 0.000 0.981 491 V HN 1.008 nan 8.190 nan 0.000 0.478 492 G N 3.318 112.114 108.800 -0.007 0.000 2.750 492 G HA2 0.018 3.977 3.960 -0.000 0.000 0.250 492 G HA3 0.018 3.977 3.960 -0.000 0.000 0.250 492 G C 0.600 175.469 174.900 -0.052 0.000 1.230 492 G CA -0.232 44.846 45.100 -0.036 0.000 0.883 492 G HN 0.760 nan 8.290 nan 0.000 0.573 493 D N -0.045 120.328 120.400 -0.045 0.000 2.194 493 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 493 D C 2.471 178.749 176.300 -0.037 0.000 0.964 493 D CA 1.346 55.321 54.000 -0.041 0.000 0.846 493 D CB -0.193 40.589 40.800 -0.031 0.000 0.962 493 D HN 0.537 nan 8.370 nan 0.000 0.490 494 N N 0.804 119.483 118.700 -0.035 0.000 2.446 494 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 494 N C 1.052 176.540 175.510 -0.037 0.000 1.054 494 N CA 0.288 53.317 53.050 -0.035 0.000 0.905 494 N CB -0.328 38.137 38.487 -0.037 0.000 0.973 494 N HN 0.244 nan 8.380 nan 0.000 0.448 495 Q N 0.582 120.363 119.800 -0.033 0.000 2.299 495 Q HA 0.339 4.678 4.340 -0.000 0.000 0.246 495 Q C -1.044 174.945 176.000 -0.018 0.000 0.935 495 Q CA -0.424 55.370 55.803 -0.015 0.000 0.887 495 Q CB 0.784 29.545 28.738 0.039 0.000 1.223 495 Q HN 0.442 nan 8.270 nan 0.000 0.439 496 N N 2.210 120.902 118.700 -0.012 0.000 2.399 496 N HA 0.324 5.064 4.740 -0.000 0.000 0.284 496 N C -0.781 174.696 175.510 -0.055 0.000 1.025 496 N CA -0.396 52.626 53.050 -0.046 0.000 0.885 496 N CB 1.572 40.037 38.487 -0.037 0.000 1.339 496 N HN 0.410 nan 8.380 nan 0.000 0.487 497 L N 2.539 123.660 121.223 -0.170 0.000 2.482 497 L HA 0.235 4.575 4.340 -0.000 0.000 0.273 497 L C -1.550 175.242 176.870 -0.131 0.000 1.228 497 L CA -0.992 53.677 54.840 -0.284 0.000 0.827 497 L CB 0.138 41.742 42.059 -0.760 0.000 1.099 497 L HN 0.303 nan 8.230 nan 0.000 0.494 498 P HA 0.147 nan 4.420 nan 0.000 0.294 498 P C -0.787 176.598 177.300 0.142 0.000 1.294 498 P CA -0.555 62.587 63.100 0.069 0.000 0.827 498 P CB 1.324 33.082 31.700 0.096 0.000 0.992 499 D N 1.029 121.519 120.400 0.150 0.000 2.264 499 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 499 D C 1.708 178.064 176.300 0.094 0.000 0.966 499 D CA 1.333 55.462 54.000 0.215 0.000 0.864 499 D CB -0.145 40.839 40.800 0.307 0.000 0.933 499 D HN 0.456 nan 8.370 nan 0.000 0.499 500 S N 1.006 116.619 115.700 -0.144 0.000 2.537 500 S HA -0.221 4.249 4.470 -0.000 0.000 0.240 500 S C 1.065 175.556 174.600 -0.181 0.000 0.981 500 S CA 0.389 58.205 58.200 -0.641 0.000 0.948 500 S CB -0.372 62.636 63.200 -0.319 0.000 0.759 500 S HN 0.133 nan 8.310 nan 0.000 0.531 501 N N 1.495 120.173 118.700 -0.037 0.000 2.714 501 N HA -0.231 4.509 4.740 -0.000 0.000 0.252 501 N C -0.297 175.070 175.510 -0.238 0.000 1.014 501 N CA 1.068 53.966 53.050 -0.253 0.000 0.735 501 N CB -1.253 36.923 38.487 -0.518 0.000 0.924 501 N HN 0.905 nan 8.380 nan 0.000 0.540 502 R N 0.586 121.057 120.500 -0.050 0.000 2.535 502 R HA 0.431 4.771 4.340 -0.000 0.000 0.274 502 R C -0.917 175.372 176.300 -0.017 0.000 1.090 502 R CA -0.762 55.300 56.100 -0.063 0.000 0.930 502 R CB 0.737 31.016 30.300 -0.035 0.000 1.223 502 R HN 0.031 nan 8.270 nan 0.000 0.441 503 I N 5.283 125.760 120.570 -0.156 0.000 2.359 503 I HA 0.204 4.374 4.170 -0.000 0.000 0.294 503 I C -0.042 175.921 176.117 -0.257 0.000 0.987 503 I CA -0.375 60.750 61.300 -0.292 0.000 1.225 503 I CB 1.250 38.651 38.000 -1.000 0.000 1.366 503 I HN 0.835 nan 8.210 nan 0.000 0.466 504 Y N 1.848 122.083 120.300 -0.107 0.000 2.498 504 Y HA 0.119 4.669 4.550 -0.000 0.000 0.259 504 Y C 0.760 176.667 175.900 0.012 0.000 1.086 504 Y CA 0.133 58.224 58.100 -0.014 0.000 1.287 504 Y CB 0.579 39.036 38.460 -0.005 0.000 1.146 504 Y HN 0.469 nan 8.280 nan 0.000 0.523 505 D N -1.262 119.190 120.400 0.087 0.000 2.468 505 D HA 0.107 4.747 4.640 -0.000 0.000 0.272 505 D C 0.087 176.423 176.300 0.060 0.000 1.221 505 D CA -0.405 53.645 54.000 0.084 0.000 0.860 505 D CB -0.342 40.489 40.800 0.051 0.000 1.190 505 D HN 0.074 nan 8.370 nan 0.000 0.509 506 Y N 0.762 121.102 120.300 0.068 0.000 2.365 506 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 506 Y C 2.591 178.594 175.900 0.173 0.000 1.162 506 Y CA 1.434 59.565 58.100 0.053 0.000 1.260 506 Y CB -0.101 38.253 38.460 -0.176 0.000 0.976 506 Y HN 0.310 nan 8.280 nan 0.000 0.548 507 S N 0.556 116.397 115.700 0.236 0.000 2.389 507 S HA -0.353 4.117 4.470 -0.000 0.000 0.231 507 S C 2.233 176.883 174.600 0.084 0.000 1.052 507 S CA 1.937 60.233 58.200 0.160 0.000 1.053 507 S CB -0.330 62.924 63.200 0.091 0.000 0.886 507 S HN 0.646 nan 8.310 nan 0.000 0.456 508 E N -0.576 119.587 120.200 -0.061 0.000 2.418 508 E HA 0.111 4.461 4.350 -0.000 0.000 0.197 508 E C 0.432 176.810 176.600 -0.370 0.000 1.026 508 E CA 0.689 56.920 56.400 -0.282 0.000 0.862 508 E CB -0.497 28.912 29.700 -0.486 0.000 0.799 508 E HN 0.847 nan 8.360 nan 0.000 0.518 509 Y N -0.618 119.736 120.300 0.091 0.000 2.496 509 Y HA 0.412 4.962 4.550 -0.000 0.000 0.331 509 Y C 0.477 176.505 175.900 0.214 0.000 1.140 509 Y CA -1.385 56.791 58.100 0.128 0.000 1.166 509 Y CB 1.471 40.010 38.460 0.132 0.000 1.249 509 Y HN 0.103 nan 8.280 nan 0.000 0.479 510 E N 2.439 122.812 120.200 0.288 0.000 1.944 510 E HA -0.053 4.297 4.350 -0.000 0.000 0.272 510 E C -0.743 175.916 176.600 0.098 0.000 1.195 510 E CA -0.509 55.985 56.400 0.157 0.000 0.926 510 E CB 0.111 29.859 29.700 0.081 0.000 1.051 510 E HN 0.523 nan 8.360 nan 0.000 0.404 511 D N 4.073 124.466 120.400 -0.013 0.000 2.487 511 D HA -0.074 4.566 4.640 -0.000 0.000 0.243 511 D C 0.386 176.567 176.300 -0.198 0.000 1.154 511 D CA 0.142 53.919 54.000 -0.373 0.000 0.876 511 D CB 1.140 41.726 40.800 -0.356 0.000 1.161 511 D HN 0.321 nan 8.370 nan 0.000 0.478 512 V N 0.904 120.699 119.914 -0.199 0.000 2.991 512 V HA 0.240 4.359 4.120 -0.000 0.000 0.355 512 V C 0.449 176.476 176.094 -0.111 0.000 1.384 512 V CA -0.638 61.608 62.300 -0.090 0.000 1.171 512 V CB -0.244 31.584 31.823 0.008 0.000 1.190 512 V HN 0.398 nan 8.190 nan 0.000 0.540 513 T N 2.947 117.406 114.554 -0.159 0.000 2.867 513 T HA 0.406 4.756 4.350 -0.000 0.000 0.297 513 T C 0.516 175.184 174.700 -0.053 0.000 0.989 513 T CA 1.460 63.493 62.100 -0.111 0.000 1.159 513 T CB -0.142 68.645 68.868 -0.135 0.000 0.928 513 T HN 1.033 nan 8.240 nan 0.000 0.538 514 N N 2.129 120.824 118.700 -0.009 0.000 2.653 514 N HA 0.304 5.044 4.740 -0.000 0.000 0.261 514 N C 0.322 175.912 175.510 0.133 0.000 1.216 514 N CA -0.803 52.288 53.050 0.068 0.000 0.784 514 N CB 0.523 39.072 38.487 0.103 0.000 1.327 514 N HN 0.496 nan 8.380 nan 0.000 0.539 515 D N 0.231 120.674 120.400 0.073 0.000 2.292 515 D HA -0.178 4.462 4.640 -0.000 0.000 0.205 515 D C 0.919 177.258 176.300 0.064 0.000 0.994 515 D CA 1.476 55.511 54.000 0.058 0.000 0.897 515 D CB 0.267 41.083 40.800 0.027 0.000 0.907 515 D HN 0.709 nan 8.370 nan 0.000 0.467 516 D N -0.798 119.653 120.400 0.086 0.000 2.221 516 D HA -0.167 4.472 4.640 -0.000 0.000 0.204 516 D C 1.253 177.471 176.300 -0.136 0.000 0.982 516 D CA 0.851 54.834 54.000 -0.029 0.000 0.857 516 D CB -0.266 40.498 40.800 -0.061 0.000 0.934 516 D HN 0.429 nan 8.370 nan 0.000 0.475 517 Y N -0.066 120.221 120.300 -0.021 0.000 2.457 517 Y HA 0.412 4.962 4.550 -0.000 0.000 0.263 517 Y C 0.682 176.568 175.900 -0.024 0.000 1.164 517 Y CA -0.324 57.761 58.100 -0.025 0.000 1.274 517 Y CB 0.241 38.681 38.460 -0.034 0.000 1.097 517 Y HN -0.182 nan 8.280 nan 0.000 0.523 518 A N 0.673 123.550 122.820 0.095 0.000 2.273 518 A HA 0.717 5.037 4.320 -0.000 0.000 0.320 518 A C -0.105 177.489 177.584 0.017 0.000 1.358 518 A CA -0.206 51.862 52.037 0.052 0.000 0.910 518 A CB -0.261 18.766 19.000 0.046 0.000 1.159 518 A HN 0.268 nan 8.150 nan 0.000 0.526 519 Q N 0.906 120.711 119.800 0.008 0.000 2.337 519 Q HA 0.762 5.102 4.340 -0.000 0.000 0.266 519 Q C -0.058 175.943 176.000 0.001 0.000 1.023 519 Q CA -0.188 55.612 55.803 -0.005 0.000 0.829 519 Q CB 0.886 29.613 28.738 -0.018 0.000 1.306 519 Q HN 2.354 nan 8.270 nan 0.000 0.449 520 L N 0.655 121.878 121.223 -0.000 0.000 2.473 520 L HA 0.895 5.235 4.340 -0.000 0.000 0.265 520 L C 0.952 177.824 176.870 0.002 0.000 1.243 520 L CA 0.306 55.148 54.840 0.003 0.000 0.822 520 L CB 0.233 42.293 42.059 0.002 0.000 1.101 520 L HN 1.366 nan 8.230 nan 0.000 0.507 525 D N -0.245 120.166 120.400 0.018 0.000 2.654 525 D HA 0.743 5.383 4.640 -0.000 0.000 0.255 525 D C -0.645 175.665 176.300 0.017 0.000 1.101 525 D CA -0.291 53.721 54.000 0.019 0.000 1.116 525 D CB 2.355 43.165 40.800 0.017 0.000 1.348 525 D HN 0.080 nan 8.370 nan 0.000 0.609 526 V N -0.084 119.841 119.914 0.018 0.000 2.851 526 V HA 0.566 4.686 4.120 -0.000 0.000 0.307 526 V C -1.477 174.627 176.094 0.016 0.000 1.129 526 V CA -0.738 61.572 62.300 0.016 0.000 0.932 526 V CB 1.640 33.474 31.823 0.019 0.000 1.024 526 V HN 0.769 nan 8.190 nan 0.000 0.426 527 N N 5.238 123.947 118.700 0.015 0.000 2.417 527 N HA 0.683 5.423 4.740 -0.000 0.000 0.300 527 N C -1.311 174.214 175.510 0.024 0.000 1.102 527 N CA -0.546 52.513 53.050 0.016 0.000 0.886 527 N CB 2.063 40.557 38.487 0.012 0.000 1.203 527 N HN 0.621 nan 8.380 nan 0.000 0.496 528 I N 1.434 122.020 120.570 0.026 0.000 2.499 528 I HA 0.200 4.369 4.170 -0.000 0.000 0.288 528 I C -0.634 175.507 176.117 0.040 0.000 1.048 528 I CA -0.822 60.501 61.300 0.039 0.000 1.062 528 I CB 1.973 39.983 38.000 0.016 0.000 1.238 528 I HN 0.389 nan 8.210 nan 0.000 0.426 529 N N 4.631 123.391 118.700 0.101 0.000 2.485 529 N HA 0.459 5.199 4.740 -0.000 0.000 0.243 529 N C 0.086 175.638 175.510 0.071 0.000 0.987 529 N CA -0.211 52.909 53.050 0.117 0.000 0.940 529 N CB 0.753 39.352 38.487 0.188 0.000 1.122 529 N HN 0.573 nan 8.380 nan 0.000 0.509 530 F N 1.562 121.485 119.950 -0.046 0.000 2.505 530 F HA 0.510 5.037 4.527 -0.000 0.000 0.289 530 F C 1.690 177.432 175.800 -0.096 0.000 1.101 530 F CA 0.321 58.221 58.000 -0.166 0.000 1.446 530 F CB -0.984 37.856 39.000 -0.266 0.000 1.123 530 F HN 0.737 nan 8.300 nan 0.000 0.564 531 G N -0.176 108.607 108.800 -0.028 0.000 2.527 531 G HA2 0.143 4.102 3.960 -0.000 0.000 0.268 531 G HA3 0.143 4.102 3.960 -0.000 0.000 0.268 531 G C 0.210 175.107 174.900 -0.006 0.000 1.175 531 G CA 0.499 45.599 45.100 -0.000 0.000 0.962 531 G HN 2.022 nan 8.290 nan 0.000 0.560 532 N N -0.333 118.372 118.700 0.009 0.000 2.402 532 N HA 0.725 5.465 4.740 -0.000 0.000 0.252 532 N C 0.268 175.798 175.510 0.033 0.000 1.118 532 N CA 1.275 54.338 53.050 0.022 0.000 0.945 532 N CB 0.232 38.735 38.487 0.027 0.000 1.147 532 N HN 2.168 nan 8.380 nan 0.000 0.495 533 I N -1.333 119.268 120.570 0.050 0.000 2.646 533 I HA 0.863 5.032 4.170 -0.000 0.000 0.299 533 I C 0.770 176.969 176.117 0.137 0.000 1.036 533 I CA -0.133 61.235 61.300 0.113 0.000 1.074 533 I CB 1.314 39.377 38.000 0.104 0.000 1.258 533 I HN 0.736 nan 8.210 nan 0.000 0.430 534 D N 1.901 122.392 120.400 0.152 0.000 2.500 534 D HA 0.504 5.144 4.640 -0.000 0.000 0.217 534 D C 0.743 177.094 176.300 0.086 0.000 1.159 534 D CA 1.023 55.090 54.000 0.112 0.000 0.828 534 D CB 0.433 41.279 40.800 0.076 0.000 1.039 534 D HN 0.726 nan 8.370 nan 0.000 0.512 535 S N 0.582 116.344 115.700 0.103 0.000 2.739 535 S HA 0.760 5.229 4.470 -0.000 0.000 0.306 535 S C -2.743 171.821 174.600 -0.059 0.000 1.115 535 S CA -1.181 56.983 58.200 -0.060 0.000 0.985 535 S CB 2.097 65.146 63.200 -0.252 0.000 1.133 535 S HN 0.207 nan 8.310 nan 0.000 0.541 536 P HA 0.531 nan 4.420 nan 0.000 0.294 536 P C -1.595 175.569 177.300 -0.227 0.000 1.294 536 P CA -0.360 62.666 63.100 -0.124 0.000 0.827 536 P CB 0.394 31.976 31.700 -0.197 0.000 0.992 537 Y N 0.786 121.054 120.300 -0.053 0.000 2.570 537 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 537 Y C 0.312 176.218 175.900 0.009 0.000 1.014 537 Y CA -0.932 57.159 58.100 -0.015 0.000 1.063 537 Y CB 1.621 40.088 38.460 0.011 0.000 1.272 537 Y HN 0.133 nan 8.280 nan 0.000 0.477 538 I N 3.764 124.467 120.570 0.222 0.000 2.362 538 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 538 I C -0.880 175.401 176.117 0.273 0.000 0.994 538 I CA -0.435 60.981 61.300 0.194 0.000 1.158 538 I CB 1.167 39.181 38.000 0.023 0.000 1.315 538 I HN 0.409 nan 8.210 nan 0.000 0.451 539 I N 6.696 127.378 120.570 0.185 0.000 2.388 539 I HA 0.251 4.421 4.170 -0.000 0.000 0.281 539 I C 0.088 176.267 176.117 0.103 0.000 1.046 539 I CA -0.531 60.856 61.300 0.146 0.000 1.187 539 I CB 0.904 38.951 38.000 0.078 0.000 1.351 539 I HN 0.522 nan 8.210 nan 0.000 0.472 540 K N 5.825 126.295 120.400 0.117 0.000 2.258 540 K HA 0.554 4.874 4.320 -0.000 0.000 0.284 540 K C -1.161 175.451 176.600 0.020 0.000 1.051 540 K CA -0.321 55.979 56.287 0.022 0.000 0.923 540 K CB 1.200 33.611 32.500 -0.148 0.000 1.046 540 K HN 0.342 nan 8.250 nan 0.000 0.474 541 V N 6.686 126.612 119.914 0.020 0.000 2.483 541 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 541 V C -0.417 175.699 176.094 0.037 0.000 1.027 541 V CA -0.782 61.537 62.300 0.031 0.000 0.855 541 V CB 1.509 33.360 31.823 0.046 0.000 0.995 541 V HN 0.717 nan 8.190 nan 0.000 0.424 542 I N 4.731 125.313 120.570 0.022 0.000 2.377 542 I HA 0.697 4.867 4.170 -0.000 0.000 0.293 542 I C 0.198 176.332 176.117 0.029 0.000 0.987 542 I CA 0.077 61.388 61.300 0.019 0.000 1.185 542 I CB 1.920 39.917 38.000 -0.005 0.000 1.341 542 I HN 0.775 nan 8.210 nan 0.000 0.455 543 S N 4.668 120.394 115.700 0.043 0.000 2.638 543 S HA 0.627 5.097 4.470 -0.000 0.000 0.274 543 S C -0.955 173.671 174.600 0.043 0.000 1.157 543 S CA -1.260 56.968 58.200 0.046 0.000 0.826 543 S CB 1.934 65.178 63.200 0.074 0.000 1.139 543 S HN 0.455 nan 8.310 nan 0.000 0.474 544 K N 0.127 120.541 120.400 0.023 0.000 2.106 544 K HA 0.668 4.988 4.320 -0.000 0.000 0.246 544 K C -1.113 175.520 176.600 0.054 0.000 0.987 544 K CA -0.701 55.567 56.287 -0.032 0.000 0.904 544 K CB 0.809 33.270 32.500 -0.065 0.000 1.071 544 K HN 0.799 nan 8.250 nan 0.000 0.453 545 Y N -3.297 116.987 120.300 -0.027 0.000 2.625 545 Y HA 0.454 5.003 4.550 -0.000 0.000 0.338 545 Y C -0.947 174.941 175.900 -0.020 0.000 1.123 545 Y CA -1.291 56.794 58.100 -0.024 0.000 1.046 545 Y CB 0.559 38.991 38.460 -0.047 0.000 1.299 545 Y HN 0.669 nan 8.280 nan 0.000 0.464 546 D N 1.180 121.734 120.400 0.257 0.000 2.351 546 D HA 0.599 5.239 4.640 -0.000 0.000 0.251 546 D C -1.895 174.531 176.300 0.210 0.000 1.137 546 D CA -0.285 53.803 54.000 0.146 0.000 0.879 546 D CB 0.417 41.279 40.800 0.103 0.000 1.181 546 D HN 0.986 nan 8.370 nan 0.000 0.448 555 I N 2.141 122.673 120.570 -0.064 0.000 2.354 555 I HA 0.537 4.707 4.170 -0.000 0.000 0.286 555 I C -0.225 175.957 176.117 0.108 0.000 1.007 555 I CA -0.721 60.539 61.300 -0.065 0.000 1.167 555 I CB 1.965 39.762 38.000 -0.338 0.000 1.320 555 I HN 0.485 nan 8.210 nan 0.000 0.458 556 Q N 6.443 126.333 119.800 0.150 0.000 2.305 556 Q HA 0.466 4.805 4.340 -0.000 0.000 0.271 556 Q C -1.567 174.534 176.000 0.169 0.000 1.046 556 Q CA -0.732 55.179 55.803 0.181 0.000 0.798 556 Q CB 2.782 31.569 28.738 0.081 0.000 1.286 556 Q HN 0.633 nan 8.270 nan 0.000 0.435 557 Q N 1.711 121.593 119.800 0.136 0.000 2.337 557 Q HA 0.511 4.851 4.340 -0.000 0.000 0.270 557 Q C -1.603 174.387 176.000 -0.018 0.000 1.043 557 Q CA -0.411 55.440 55.803 0.080 0.000 0.794 557 Q CB 2.385 31.213 28.738 0.149 0.000 1.281 557 Q HN 0.621 nan 8.270 nan 0.000 0.446 558 T N 2.861 117.418 114.554 0.005 0.000 2.786 558 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 558 T C -0.861 173.844 174.700 0.009 0.000 0.992 558 T CA -0.463 61.635 62.100 -0.002 0.000 0.954 558 T CB 1.116 69.986 68.868 0.003 0.000 0.934 558 T HN 0.375 nan 8.240 nan 0.000 0.440 559 V N 3.770 123.693 119.914 0.016 0.000 2.483 559 V HA 0.639 4.759 4.120 -0.000 0.000 0.295 559 V C 0.172 176.289 176.094 0.039 0.000 1.035 559 V CA -0.593 61.720 62.300 0.022 0.000 0.896 559 V CB 1.899 33.727 31.823 0.008 0.000 0.986 559 V HN 0.973 nan 8.190 nan 0.000 0.447 560 T N 5.680 120.252 114.554 0.030 0.000 2.881 560 T HA 0.540 4.889 4.350 -0.000 0.000 0.290 560 T C -0.592 174.126 174.700 0.030 0.000 1.000 560 T CA -0.364 61.756 62.100 0.035 0.000 0.978 560 T CB 1.545 70.428 68.868 0.026 0.000 0.997 560 T HN 0.651 nan 8.240 nan 0.000 0.443 561 M N 3.452 123.074 119.600 0.037 0.000 2.181 561 M HA 0.469 4.948 4.480 -0.000 0.000 0.323 561 M C -1.002 175.319 176.300 0.035 0.000 1.004 561 M CA -0.536 54.784 55.300 0.033 0.000 0.941 561 M CB 1.571 34.195 32.600 0.039 0.000 1.579 561 M HN 0.627 nan 8.290 nan 0.000 0.427 562 Q N 2.805 122.622 119.800 0.027 0.000 2.345 562 Q HA 0.651 4.990 4.340 -0.000 0.000 0.268 562 Q C -1.592 174.424 176.000 0.026 0.000 1.054 562 Q CA -0.465 55.353 55.803 0.026 0.000 0.835 562 Q CB 2.411 31.160 28.738 0.020 0.000 1.339 562 Q HN 0.774 nan 8.270 nan 0.000 0.447 563 T N 1.411 115.982 114.554 0.028 0.000 2.916 563 T HA 0.311 4.661 4.350 -0.000 0.000 0.305 563 T C -1.094 173.617 174.700 0.019 0.000 1.119 563 T CA -0.548 61.568 62.100 0.027 0.000 1.008 563 T CB 1.814 70.706 68.868 0.039 0.000 1.129 563 T HN 0.482 nan 8.240 nan 0.000 0.480 564 T N 2.082 116.645 114.554 0.016 0.000 2.723 564 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 564 T C 1.640 176.344 174.700 0.006 0.000 0.925 564 T CA -0.106 62.001 62.100 0.011 0.000 1.030 564 T CB 0.284 69.158 68.868 0.010 0.000 0.905 564 T HN 0.632 nan 8.240 nan 0.000 0.502 565 I N 1.503 122.075 120.570 0.002 0.000 3.030 565 I HA 0.352 4.522 4.170 -0.000 0.000 0.270 565 I C 1.392 177.505 176.117 -0.007 0.000 1.211 565 I CA 0.764 62.061 61.300 -0.006 0.000 1.479 565 I CB -1.545 36.449 38.000 -0.009 0.000 1.105 565 I HN 0.798 nan 8.210 nan 0.000 0.447 566 N N 0.663 119.362 118.700 -0.002 0.000 2.623 566 N HA 0.541 5.281 4.740 -0.000 0.000 0.256 566 N C 0.854 176.365 175.510 0.000 0.000 1.045 566 N CA 0.632 53.681 53.050 -0.002 0.000 0.863 566 N CB 0.077 38.562 38.487 -0.002 0.000 1.182 566 N HN 0.847 nan 8.380 nan 0.000 0.523 567 E N -0.394 119.807 120.200 0.001 0.000 2.187 567 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 567 E C 1.869 178.470 176.600 0.003 0.000 1.004 567 E CA 2.458 58.860 56.400 0.003 0.000 0.813 567 E CB -1.503 28.199 29.700 0.004 0.000 0.736 567 E HN 1.446 nan 8.360 nan 0.000 0.468 568 Y N -0.520 119.781 120.300 0.002 0.000 2.517 568 Y HA 0.429 4.979 4.550 -0.000 0.000 0.281 568 Y C 2.920 178.820 175.900 0.001 0.000 1.125 568 Y CA 2.071 60.172 58.100 0.002 0.000 1.283 568 Y CB -0.915 37.546 38.460 0.001 0.000 1.042 568 Y HN 0.599 nan 8.280 nan 0.000 0.547 569 T N -2.394 112.160 114.554 0.001 0.000 2.990 569 T HA 0.364 4.714 4.350 -0.000 0.000 0.237 569 T C 2.121 176.822 174.700 0.002 0.000 1.009 569 T CA 1.797 63.898 62.100 0.001 0.000 1.195 569 T CB -0.495 68.373 68.868 0.000 0.000 0.885 569 T HN 1.593 nan 8.240 nan 0.000 0.424 570 G N -0.350 108.451 108.800 0.003 0.000 2.175 570 G HA2 0.324 4.284 3.960 -0.000 0.000 0.182 570 G HA3 0.324 4.284 3.960 -0.000 0.000 0.182 570 G C 0.046 174.948 174.900 0.004 0.000 1.003 570 G CA 0.947 46.049 45.100 0.004 0.000 0.666 570 G HN 1.140 nan 8.290 nan 0.000 0.506 571 E N -0.412 119.790 120.200 0.003 0.000 2.299 571 E HA 0.735 5.085 4.350 -0.000 0.000 0.272 571 E C 0.149 176.752 176.600 0.005 0.000 1.043 571 E CA 0.332 56.734 56.400 0.003 0.000 0.895 571 E CB -0.112 29.589 29.700 0.002 0.000 1.011 571 E HN 1.946 nan 8.360 nan 0.000 0.432 572 F N 0.067 120.020 119.950 0.007 0.000 2.497 572 F HA 0.967 5.494 4.527 -0.000 0.000 0.331 572 F C 0.693 176.500 175.800 0.011 0.000 1.060 572 F CA -0.648 57.358 58.000 0.009 0.000 0.989 572 F CB 0.792 39.799 39.000 0.011 0.000 1.245 572 F HN 1.078 nan 8.300 nan 0.000 0.486 573 R N 0.218 120.727 120.500 0.015 0.000 2.888 573 R HA 0.923 5.262 4.340 -0.000 0.000 0.266 573 R C -0.424 175.891 176.300 0.024 0.000 1.020 573 R CA -0.278 55.833 56.100 0.018 0.000 0.963 573 R CB 0.947 31.258 30.300 0.018 0.000 1.197 573 R HN 2.145 nan 8.270 nan 0.000 0.481 574 T N -1.993 112.577 114.554 0.027 0.000 2.993 574 T HA 0.774 5.124 4.350 -0.000 0.000 0.312 574 T C -0.663 174.062 174.700 0.040 0.000 1.115 574 T CA -0.073 62.047 62.100 0.033 0.000 1.027 574 T CB 1.690 70.573 68.868 0.025 0.000 1.116 574 T HN 1.716 nan 8.240 nan 0.000 0.464 575 A N 1.995 124.846 122.820 0.053 0.000 2.350 575 A HA 0.918 5.238 4.320 -0.000 0.000 0.324 575 A C -0.143 177.484 177.584 0.072 0.000 1.118 575 A CA -0.770 51.308 52.037 0.068 0.000 0.783 575 A CB 1.579 20.634 19.000 0.091 0.000 1.236 575 A HN 0.929 nan 8.150 nan 0.000 0.457 576 S N -0.442 115.304 115.700 0.076 0.000 2.595 576 S HA 0.788 5.258 4.470 -0.000 0.000 0.281 576 S C -1.763 172.907 174.600 0.117 0.000 1.117 576 S CA -0.304 57.943 58.200 0.078 0.000 0.873 576 S CB 1.371 64.588 63.200 0.027 0.000 1.108 576 S HN 0.606 nan 8.310 nan 0.000 0.477 577 Y N 1.400 121.673 120.300 -0.045 0.000 2.442 577 Y HA 0.393 4.943 4.550 -0.000 0.000 0.330 577 Y C -1.519 174.324 175.900 -0.096 0.000 1.100 577 Y CA -0.733 57.324 58.100 -0.072 0.000 1.034 577 Y CB 1.515 39.923 38.460 -0.087 0.000 1.285 577 Y HN 0.865 nan 8.280 nan 0.000 0.440 578 D N 2.195 122.562 120.400 -0.054 0.000 2.601 578 D HA 0.470 5.110 4.640 -0.000 0.000 0.230 578 D C -1.497 174.725 176.300 -0.130 0.000 1.106 578 D CA -0.669 53.285 54.000 -0.076 0.000 0.873 578 D CB 1.552 42.305 40.800 -0.078 0.000 1.515 578 D HN 0.290 nan 8.370 nan 0.000 0.468 579 N N 0.029 118.588 118.700 -0.235 0.000 2.265 579 N HA 0.613 5.353 4.740 -0.000 0.000 0.300 579 N C -0.948 174.453 175.510 -0.183 0.000 1.148 579 N CA -0.462 52.370 53.050 -0.364 0.000 0.772 579 N CB 2.184 40.088 38.487 -0.971 0.000 1.434 579 N HN 0.567 nan 8.380 nan 0.000 0.481 580 T N 0.000 114.557 114.554 0.005 0.000 3.816 580 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 580 T CA 0.000 62.197 62.100 0.162 0.000 1.349 580 T CB 0.000 68.909 68.868 0.068 0.000 0.612 580 T HN 0.000 nan 8.240 nan 0.000 0.658