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 3pca_1_O DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.057 122.762 122.820 -0.002 0.000 2.448 302 A HA 0.573 4.894 4.320 0.003 0.000 0.239 302 A C 0.270 177.857 177.584 0.006 0.000 1.080 302 A CA 0.978 53.017 52.037 0.002 0.000 0.779 302 A CB -0.419 18.581 19.000 0.001 0.000 1.026 302 A HN 1.012 nan 8.150 nan 0.000 0.499 303 Q N 0.119 119.926 119.800 0.011 0.000 2.389 303 Q HA 0.507 4.848 4.340 0.003 0.000 0.277 303 Q C -0.887 175.122 176.000 0.015 0.000 1.082 303 Q CA -0.204 55.604 55.803 0.009 0.000 0.810 303 Q CB 1.234 29.973 28.738 0.001 0.000 1.374 303 Q HN 0.897 nan 8.270 nan 0.000 0.422 304 D N 0.799 121.206 120.400 0.013 0.000 2.498 304 D HA 0.121 4.762 4.640 0.003 0.000 0.229 304 D C 0.414 176.710 176.300 -0.008 0.000 1.188 304 D CA 0.416 54.425 54.000 0.016 0.000 1.028 304 D CB 0.045 40.855 40.800 0.016 0.000 1.087 304 D HN 0.637 nan 8.370 nan 0.000 0.510 305 N N 0.275 118.966 118.700 -0.016 0.000 2.181 305 N HA 0.093 4.835 4.740 0.003 0.000 0.207 305 N C -0.511 174.940 175.510 -0.098 0.000 1.182 305 N CA -0.453 52.566 53.050 -0.051 0.000 0.893 305 N CB 0.802 39.263 38.487 -0.043 0.000 1.032 305 N HN -0.007 nan 8.380 nan 0.000 0.513 306 S N -0.271 115.364 115.700 -0.108 0.000 2.634 306 S HA 0.624 5.096 4.470 0.003 0.000 0.296 306 S C -0.896 173.539 174.600 -0.276 0.000 1.104 306 S CA -0.883 57.158 58.200 -0.264 0.000 0.920 306 S CB 1.971 64.921 63.200 -0.416 0.000 1.111 306 S HN 0.055 nan 8.310 nan 0.000 0.493 307 R N 0.521 120.760 120.500 -0.434 0.000 2.750 307 R HA 0.579 4.920 4.340 0.003 0.000 0.281 307 R C -1.736 174.266 176.300 -0.497 0.000 0.972 307 R CA -0.496 55.446 56.100 -0.264 0.000 0.912 307 R CB 1.155 31.358 30.300 -0.161 0.000 1.187 307 R HN 0.543 nan 8.270 nan 0.000 0.464 308 F N 0.149 120.115 119.950 0.027 0.000 2.495 308 F HA 0.338 4.866 4.527 0.002 0.000 0.327 308 F C 0.565 176.390 175.800 0.042 0.000 1.103 308 F CA -1.083 56.945 58.000 0.046 0.000 0.949 308 F CB 1.599 40.623 39.000 0.039 0.000 1.142 308 F HN 0.010 nan 8.300 nan 0.000 0.457 309 V N 4.816 124.844 119.914 0.191 0.000 2.617 309 V HA -0.075 4.046 4.120 0.003 0.000 0.304 309 V C 0.632 176.790 176.094 0.107 0.000 1.040 309 V CA -0.313 62.046 62.300 0.098 0.000 1.149 309 V CB -0.319 31.505 31.823 0.002 0.000 0.914 309 V HN 0.350 nan 8.190 nan 0.000 0.487 310 I N 5.178 125.797 120.570 0.081 0.000 2.775 310 I HA 0.044 4.215 4.170 0.003 0.000 0.290 310 I C 1.124 177.286 176.117 0.074 0.000 1.203 310 I CA 0.474 61.820 61.300 0.077 0.000 1.433 310 I CB -0.376 37.661 38.000 0.062 0.000 1.354 310 I HN 0.646 nan 8.210 nan 0.000 0.579 311 R N 3.339 123.896 120.500 0.094 0.000 2.594 311 R HA 0.059 4.401 4.340 0.003 0.000 0.272 311 R C -0.133 176.256 176.300 0.148 0.000 1.074 311 R CA -0.435 55.750 56.100 0.142 0.000 1.105 311 R CB 0.404 30.795 30.300 0.152 0.000 1.008 311 R HN 0.465 nan 8.270 nan 0.000 0.472 312 D N 1.916 122.430 120.400 0.190 0.000 2.428 312 D HA 0.079 4.721 4.640 0.003 0.000 0.221 312 D C 0.366 176.840 176.300 0.290 0.000 1.123 312 D CA -0.223 53.878 54.000 0.168 0.000 0.869 312 D CB 0.661 41.505 40.800 0.074 0.000 1.032 312 D HN 0.335 nan 8.370 nan 0.000 0.506 313 R N 2.424 123.055 120.500 0.219 0.000 2.339 313 R HA 0.088 4.430 4.340 0.003 0.000 0.199 313 R C 0.893 177.304 176.300 0.184 0.000 1.018 313 R CA 0.275 56.502 56.100 0.211 0.000 1.036 313 R CB 0.275 30.657 30.300 0.137 0.000 0.899 313 R HN 0.350 nan 8.270 nan 0.000 0.473 314 N N -0.661 118.150 118.700 0.185 0.000 2.325 314 N HA -0.089 4.653 4.740 0.003 0.000 0.182 314 N C 0.837 176.462 175.510 0.191 0.000 1.088 314 N CA 0.341 53.484 53.050 0.154 0.000 0.879 314 N CB 0.234 38.794 38.487 0.121 0.000 0.983 314 N HN 0.381 nan 8.380 nan 0.000 0.471 315 W N 2.019 123.318 121.300 -0.002 0.000 2.488 315 W HA 0.007 4.667 4.660 0.001 0.000 0.304 315 W C 0.453 176.910 176.519 -0.105 0.000 1.175 315 W CA 0.776 58.071 57.345 -0.084 0.000 1.365 315 W CB -0.202 29.164 29.460 -0.156 0.000 1.131 315 W HN -0.011 nan 8.180 nan 0.000 0.520 316 H N 1.434 120.580 119.070 0.127 0.000 2.671 316 H HA 0.096 4.654 4.556 0.003 0.000 0.372 316 H C -1.742 173.581 175.328 -0.007 0.000 1.227 316 H CA -0.826 55.238 56.048 0.026 0.000 1.426 316 H CB -0.135 29.684 29.762 0.096 0.000 1.480 316 H HN -0.098 nan 8.280 nan 0.000 0.611 317 P HA 0.012 nan 4.420 nan 0.000 0.269 317 P C -0.008 177.353 177.300 0.101 0.000 1.215 317 P CA -0.302 62.843 63.100 0.076 0.000 0.780 317 P CB 1.079 32.823 31.700 0.072 0.000 0.898 318 K N 1.177 121.624 120.400 0.078 0.000 2.107 318 K HA 0.333 4.655 4.320 0.003 0.000 0.251 318 K C 1.501 178.144 176.600 0.073 0.000 1.012 318 K CA -0.447 55.883 56.287 0.073 0.000 0.920 318 K CB 0.337 32.872 32.500 0.059 0.000 1.033 318 K HN 0.434 nan 8.250 nan 0.000 0.478 319 A N 1.241 124.096 122.820 0.058 0.000 1.858 319 A HA -0.113 4.209 4.320 0.003 0.000 0.216 319 A C 0.827 178.438 177.584 0.045 0.000 1.190 319 A CA 1.105 53.172 52.037 0.049 0.000 0.617 319 A CB -0.293 18.726 19.000 0.032 0.000 0.827 319 A HN 0.457 nan 8.150 nan 0.000 0.443 320 L N 1.865 123.110 121.223 0.037 0.000 2.268 320 L HA 0.463 4.805 4.340 0.003 0.000 0.289 320 L C -0.201 176.696 176.870 0.045 0.000 1.064 320 L CA 0.724 55.582 54.840 0.029 0.000 0.824 320 L CB 0.736 42.805 42.059 0.017 0.000 1.202 320 L HN 0.243 nan 8.230 nan 0.000 0.433 321 T N 2.664 117.256 114.554 0.063 0.000 3.209 321 T HA 0.393 4.745 4.350 0.003 0.000 0.366 321 T C -1.936 172.820 174.700 0.094 0.000 1.293 321 T CA -1.441 60.712 62.100 0.089 0.000 1.417 321 T CB 0.804 69.754 68.868 0.137 0.000 1.013 321 T HN 0.394 nan 8.240 nan 0.000 0.572 322 P HA -0.163 nan 4.420 nan 0.000 0.218 322 P C 1.010 178.342 177.300 0.054 0.000 1.150 322 P CA 1.211 64.332 63.100 0.035 0.000 0.841 322 P CB 0.134 31.844 31.700 0.016 0.000 0.784 323 D N -2.581 117.869 120.400 0.082 0.000 2.264 323 D HA -0.137 4.504 4.640 0.003 0.000 0.208 323 D C 0.543 176.946 176.300 0.171 0.000 0.966 323 D CA 0.847 54.900 54.000 0.088 0.000 0.864 323 D CB -0.579 40.266 40.800 0.074 0.000 0.933 323 D HN 0.231 nan 8.370 nan 0.000 0.499 324 Y N 2.402 122.738 120.300 0.060 0.000 2.751 324 Y HA 0.175 4.727 4.550 0.003 0.000 0.333 324 Y C 1.072 177.015 175.900 0.073 0.000 1.122 324 Y CA -1.122 57.052 58.100 0.123 0.000 1.367 324 Y CB -0.335 38.218 38.460 0.155 0.000 1.242 324 Y HN -0.244 nan 8.280 nan 0.000 0.505 325 K N 1.312 121.748 120.400 0.059 0.000 2.059 325 K HA -0.207 4.114 4.320 0.003 0.000 0.212 325 K C 1.594 178.090 176.600 -0.172 0.000 1.050 325 K CA 2.364 58.611 56.287 -0.068 0.000 0.927 325 K CB -0.128 32.335 32.500 -0.062 0.000 0.714 325 K HN 0.524 nan 8.250 nan 0.000 0.447 326 T N 0.853 115.229 114.554 -0.296 0.000 2.881 326 T HA -0.145 4.206 4.350 0.003 0.000 0.270 326 T C 2.056 176.538 174.700 -0.363 0.000 1.068 326 T CA 1.566 63.478 62.100 -0.313 0.000 1.131 326 T CB -0.305 68.398 68.868 -0.274 0.000 0.871 326 T HN 0.425 nan 8.240 nan 0.000 0.479 327 S N 1.266 116.651 115.700 -0.526 0.000 2.447 327 S HA -0.029 4.443 4.470 0.003 0.000 0.233 327 S C 1.989 176.507 174.600 -0.136 0.000 1.006 327 S CA 0.439 58.462 58.200 -0.295 0.000 0.957 327 S CB -0.785 62.292 63.200 -0.205 0.000 0.773 327 S HN 0.527 nan 8.310 nan 0.000 0.507 328 I N 2.076 122.575 120.570 -0.119 0.000 2.099 328 I HA -0.176 3.995 4.170 0.003 0.000 0.239 328 I C 2.981 179.066 176.117 -0.054 0.000 1.066 328 I CA 1.589 62.850 61.300 -0.065 0.000 1.324 328 I CB -0.579 37.389 38.000 -0.053 0.000 1.037 328 I HN 0.478 nan 8.210 nan 0.000 0.401 329 A N 0.056 122.839 122.820 -0.062 0.000 2.169 329 A HA 0.036 4.357 4.320 0.003 0.000 0.212 329 A C 1.926 179.484 177.584 -0.043 0.000 1.153 329 A CA 0.511 52.520 52.037 -0.046 0.000 0.756 329 A CB -0.258 18.717 19.000 -0.041 0.000 0.813 329 A HN 0.338 nan 8.150 nan 0.000 0.471 330 R N 0.488 120.953 120.500 -0.057 0.000 2.552 330 R HA 0.160 4.502 4.340 0.003 0.000 0.314 330 R C -0.489 175.794 176.300 -0.029 0.000 1.041 330 R CA 0.414 56.487 56.100 -0.044 0.000 1.076 330 R CB 0.337 30.603 30.300 -0.056 0.000 1.290 330 R HN 0.495 nan 8.270 nan 0.000 0.563 331 S N -0.034 115.652 115.700 -0.024 0.000 2.513 331 S HA 0.609 5.080 4.470 0.003 0.000 0.299 331 S C -2.553 172.044 174.600 -0.004 0.000 1.087 331 S CA -1.728 56.467 58.200 -0.008 0.000 1.012 331 S CB 2.200 65.397 63.200 -0.006 0.000 1.044 331 S HN -0.143 nan 8.310 nan 0.000 0.485 332 P HA 0.405 nan 4.420 nan 0.000 0.272 332 P C 0.282 177.585 177.300 0.005 0.000 1.230 332 P CA -0.652 62.450 63.100 0.004 0.000 0.788 332 P CB 0.506 32.211 31.700 0.007 0.000 0.949 333 R N -0.524 119.978 120.500 0.004 0.000 2.344 333 R HA 0.160 4.502 4.340 0.003 0.000 0.209 333 R C 0.384 176.689 176.300 0.008 0.000 0.886 333 R CA 0.329 56.432 56.100 0.005 0.000 1.040 333 R CB 0.235 30.537 30.300 0.003 0.000 1.114 333 R HN 0.558 nan 8.270 nan 0.000 0.547 334 Q N 0.454 120.259 119.800 0.008 0.000 2.260 334 Q HA 0.459 4.801 4.340 0.003 0.000 0.242 334 Q C -0.297 175.710 176.000 0.012 0.000 0.932 334 Q CA -0.343 55.466 55.803 0.009 0.000 0.891 334 Q CB 1.498 30.241 28.738 0.008 0.000 1.222 334 Q HN 0.049 nan 8.270 nan 0.000 0.453 335 A N 2.069 124.898 122.820 0.014 0.000 2.407 335 A HA 0.342 4.664 4.320 0.003 0.000 0.248 335 A C 0.123 177.717 177.584 0.017 0.000 1.082 335 A CA -0.446 51.602 52.037 0.017 0.000 0.785 335 A CB 0.136 19.147 19.000 0.018 0.000 1.020 335 A HN 0.689 nan 8.150 nan 0.000 0.489 336 L N 1.537 122.771 121.223 0.019 0.000 2.461 336 L HA 0.148 4.489 4.340 0.003 0.000 0.272 336 L C -0.211 176.670 176.870 0.019 0.000 1.197 336 L CA -0.292 54.559 54.840 0.018 0.000 0.836 336 L CB 0.535 42.607 42.059 0.020 0.000 1.105 336 L HN 0.401 nan 8.230 nan 0.000 0.477 337 V N 2.380 122.304 119.914 0.017 0.000 2.364 337 V HA 0.139 4.261 4.120 0.003 0.000 0.272 337 V C 0.352 176.458 176.094 0.020 0.000 1.036 337 V CA -0.347 61.964 62.300 0.018 0.000 0.880 337 V CB 1.343 33.175 31.823 0.015 0.000 0.991 337 V HN 0.796 nan 8.190 nan 0.000 0.460 338 S N 6.579 122.293 115.700 0.023 0.000 2.548 338 S HA 0.622 5.094 4.470 0.003 0.000 0.277 338 S C -0.109 174.506 174.600 0.026 0.000 1.315 338 S CA -0.260 57.956 58.200 0.026 0.000 1.050 338 S CB 0.420 63.638 63.200 0.030 0.000 0.918 338 S HN 0.688 nan 8.310 nan 0.000 0.497 339 I N 0.051 120.638 120.570 0.028 0.000 2.865 339 I HA 0.686 4.858 4.170 0.003 0.000 0.302 339 I C -2.663 173.474 176.117 0.034 0.000 1.140 339 I CA -2.686 58.630 61.300 0.028 0.000 1.021 339 I CB 1.487 39.502 38.000 0.024 0.000 1.233 339 I HN 0.330 nan 8.210 nan 0.000 0.427 340 P HA 0.264 nan 4.420 nan 0.000 0.274 340 P C -1.190 176.136 177.300 0.043 0.000 1.231 340 P CA -0.232 62.892 63.100 0.039 0.000 0.790 340 P CB 0.653 32.374 31.700 0.035 0.000 0.951 341 Q N 0.526 120.359 119.800 0.054 0.000 2.332 341 Q HA 0.384 4.725 4.340 0.003 0.000 0.263 341 Q C 0.444 176.477 176.000 0.054 0.000 0.979 341 Q CA -0.001 55.842 55.803 0.068 0.000 0.885 341 Q CB 0.689 29.490 28.738 0.104 0.000 1.218 341 Q HN 0.636 nan 8.270 nan 0.000 0.405 342 S N 1.219 116.950 115.700 0.052 0.000 2.811 342 S HA 0.387 4.859 4.470 0.003 0.000 0.311 342 S C 0.647 175.275 174.600 0.047 0.000 1.152 342 S CA -0.897 57.327 58.200 0.041 0.000 0.864 342 S CB 0.464 63.682 63.200 0.030 0.000 1.226 342 S HN 0.758 nan 8.310 nan 0.000 0.541 343 I N 1.177 121.769 120.570 0.036 0.000 2.454 343 I HA -0.134 4.038 4.170 0.003 0.000 0.254 343 I C 2.020 178.157 176.117 0.033 0.000 1.156 343 I CA 1.430 62.751 61.300 0.036 0.000 1.433 343 I CB -0.358 37.656 38.000 0.023 0.000 1.082 343 I HN 0.713 nan 8.210 nan 0.000 0.432 344 S N 0.660 116.376 115.700 0.027 0.000 2.368 344 S HA -0.200 4.272 4.470 0.003 0.000 0.225 344 S C 1.681 176.291 174.600 0.018 0.000 1.030 344 S CA 1.814 60.025 58.200 0.019 0.000 0.999 344 S CB -0.180 63.029 63.200 0.015 0.000 0.844 344 S HN 0.539 nan 8.310 nan 0.000 0.459 345 E N 0.170 120.387 120.200 0.029 0.000 2.340 345 E HA 0.025 4.377 4.350 0.003 0.000 0.194 345 E C 1.952 178.571 176.600 0.031 0.000 0.996 345 E CA 0.989 57.401 56.400 0.021 0.000 0.869 345 E CB -0.098 29.622 29.700 0.035 0.000 0.835 345 E HN 0.610 nan 8.360 nan 0.000 0.493 346 T N -1.863 112.752 114.554 0.101 0.000 3.122 346 T HA 0.119 4.471 4.350 0.003 0.000 0.250 346 T C 0.671 175.485 174.700 0.191 0.000 1.067 346 T CA 0.097 62.341 62.100 0.241 0.000 0.966 346 T CB -0.298 68.753 68.868 0.306 0.000 1.002 346 T HN 0.102 nan 8.240 nan 0.000 0.542 347 T N -2.157 112.440 114.554 0.071 0.000 2.907 347 T HA 0.830 5.181 4.350 0.003 0.000 0.290 347 T C -0.060 174.635 174.700 -0.009 0.000 1.066 347 T CA -0.490 61.635 62.100 0.041 0.000 1.012 347 T CB 1.968 70.852 68.868 0.027 0.000 1.184 347 T HN 0.552 nan 8.240 nan 0.000 0.522 348 G N 0.410 109.195 108.800 -0.025 0.000 2.495 348 G HA2 0.637 4.598 3.960 0.003 0.000 0.294 348 G HA3 0.637 4.598 3.960 0.003 0.000 0.294 348 G C -3.128 171.705 174.900 -0.112 0.000 1.397 348 G CA -1.064 44.004 45.100 -0.053 0.000 0.790 348 G HN 0.803 nan 8.290 nan 0.000 0.486 349 P HA 0.229 nan 4.420 nan 0.000 0.271 349 P C -1.068 175.884 177.300 -0.580 0.000 1.218 349 P CA -0.382 62.446 63.100 -0.453 0.000 0.780 349 P CB 1.101 32.384 31.700 -0.694 0.000 0.901 350 N N 2.045 120.407 118.700 -0.563 0.000 2.446 350 N HA 0.172 4.913 4.740 0.003 0.000 0.265 350 N C -0.585 174.638 175.510 -0.478 0.000 0.975 350 N CA -0.464 52.358 53.050 -0.380 0.000 0.928 350 N CB 0.380 38.758 38.487 -0.182 0.000 1.160 350 N HN 0.143 nan 8.380 nan 0.000 0.495 351 F N 1.491 121.451 119.950 0.017 0.000 2.664 351 F HA 0.216 4.744 4.527 0.002 0.000 0.301 351 F C 2.055 177.874 175.800 0.031 0.000 1.126 351 F CA -0.295 57.728 58.000 0.039 0.000 1.373 351 F CB 0.095 39.168 39.000 0.123 0.000 1.042 351 F HN 0.409 nan 8.300 nan 0.000 0.535 352 S N -0.747 114.934 115.700 -0.031 0.000 2.383 352 S HA -0.230 4.242 4.470 0.003 0.000 0.229 352 S C 1.210 175.636 174.600 -0.291 0.000 1.030 352 S CA 1.495 59.586 58.200 -0.182 0.000 1.002 352 S CB -0.503 62.501 63.200 -0.328 0.000 0.829 352 S HN 0.594 nan 8.310 nan 0.000 0.467 353 H N -0.458 118.681 119.070 0.114 0.000 2.517 353 H HA 0.368 4.925 4.556 0.003 0.000 0.282 353 H C -0.131 175.207 175.328 0.017 0.000 1.023 353 H CA -0.616 55.472 56.048 0.066 0.000 1.169 353 H CB 0.087 29.867 29.762 0.030 0.000 1.454 353 H HN 0.143 nan 8.280 nan 0.000 0.556 354 L N 1.559 122.788 121.223 0.010 0.000 2.416 354 L HA 0.246 4.587 4.340 0.003 0.000 0.272 354 L C 0.948 177.585 176.870 -0.388 0.000 1.161 354 L CA -0.036 54.660 54.840 -0.241 0.000 0.845 354 L CB 0.671 42.482 42.059 -0.414 0.000 1.119 354 L HN 0.208 nan 8.230 nan 0.000 0.464 355 G N 5.101 113.732 108.800 -0.282 0.000 2.621 355 G HA2 0.236 4.198 3.960 0.003 0.000 0.306 355 G HA3 0.236 4.198 3.960 0.003 0.000 0.306 355 G C -0.502 174.269 174.900 -0.216 0.000 0.893 355 G CA -0.379 44.626 45.100 -0.158 0.000 1.486 355 G HN 0.429 nan 8.290 nan 0.000 0.477 356 F N 1.672 121.647 119.950 0.042 0.000 2.456 356 F HA 0.412 4.940 4.527 0.003 0.000 0.358 356 F C 1.384 177.202 175.800 0.029 0.000 1.095 356 F CA -0.234 57.788 58.000 0.038 0.000 1.216 356 F CB 1.182 40.203 39.000 0.035 0.000 1.125 356 F HN 0.449 nan 8.300 nan 0.000 0.549 357 G N 1.146 110.072 108.800 0.210 0.000 2.594 357 G HA2 0.360 4.322 3.960 0.003 0.000 0.243 357 G HA3 0.360 4.322 3.960 0.003 0.000 0.243 357 G C 0.790 175.756 174.900 0.111 0.000 1.229 357 G CA -0.146 45.027 45.100 0.122 0.000 0.843 357 G HN 0.917 nan 8.290 nan 0.000 0.578 358 A N 0.219 123.025 122.820 -0.024 0.000 2.019 358 A HA -0.035 4.286 4.320 0.003 0.000 0.219 358 A C 1.478 178.944 177.584 -0.195 0.000 1.164 358 A CA 1.166 53.101 52.037 -0.170 0.000 0.644 358 A CB -0.255 18.516 19.000 -0.383 0.000 0.805 358 A HN 0.652 nan 8.150 nan 0.000 0.449 359 H N -0.767 118.412 119.070 0.181 0.000 2.469 359 H HA 0.141 4.699 4.556 0.003 0.000 0.286 359 H C 0.186 175.597 175.328 0.138 0.000 1.106 359 H CA -0.226 55.890 56.048 0.113 0.000 1.055 359 H CB 0.093 29.884 29.762 0.048 0.000 1.618 359 H HN 0.396 nan 8.280 nan 0.000 0.559 360 D N 0.340 120.949 120.400 0.348 0.000 2.149 360 D HA -0.150 4.491 4.640 0.003 0.000 0.198 360 D C 1.740 178.257 176.300 0.362 0.000 0.990 360 D CA 1.378 55.577 54.000 0.330 0.000 0.839 360 D CB -0.081 40.931 40.800 0.355 0.000 0.948 360 D HN 0.764 nan 8.370 nan 0.000 0.460 361 H N -2.371 116.832 119.070 0.223 0.000 2.529 361 H HA 0.272 4.829 4.556 0.002 0.000 0.277 361 H C -0.318 175.207 175.328 0.327 0.000 1.004 361 H CA -0.357 55.876 56.048 0.309 0.000 1.167 361 H CB 0.311 30.082 29.762 0.014 0.000 1.445 361 H HN -0.212 nan 8.280 nan 0.000 0.554 362 D N 1.149 121.397 120.400 -0.253 0.000 2.462 362 D HA 0.092 4.733 4.640 0.003 0.000 0.249 362 D C 0.431 176.736 176.300 0.008 0.000 1.117 362 D CA -0.576 53.324 54.000 -0.166 0.000 0.900 362 D CB 0.964 41.603 40.800 -0.268 0.000 1.039 362 D HN 0.221 nan 8.370 nan 0.000 0.516 363 L N 3.035 124.305 121.223 0.079 0.000 2.549 363 L HA -0.044 4.298 4.340 0.003 0.000 0.229 363 L C 1.973 178.929 176.870 0.144 0.000 1.158 363 L CA 0.578 55.466 54.840 0.081 0.000 0.842 363 L CB -0.240 41.882 42.059 0.105 0.000 0.952 363 L HN 0.415 nan 8.230 nan 0.000 0.452 364 L N -1.489 119.801 121.223 0.112 0.000 2.270 364 L HA -0.021 4.320 4.340 0.003 0.000 0.210 364 L C 1.826 178.719 176.870 0.039 0.000 1.104 364 L CA 1.550 56.449 54.840 0.099 0.000 0.804 364 L CB -0.143 41.952 42.059 0.060 0.000 0.937 364 L HN 0.197 nan 8.230 nan 0.000 0.450 365 L N -0.974 120.229 121.223 -0.033 0.000 2.781 365 L HA 0.147 4.489 4.340 0.003 0.000 0.245 365 L C 1.319 178.156 176.870 -0.055 0.000 1.118 365 L CA 0.114 54.880 54.840 -0.125 0.000 0.918 365 L CB -0.161 41.647 42.059 -0.420 0.000 1.246 365 L HN 0.311 nan 8.230 nan 0.000 0.526 366 N N 0.243 118.963 118.700 0.032 0.000 2.461 366 N HA -0.085 4.657 4.740 0.003 0.000 0.188 366 N C 0.199 175.781 175.510 0.120 0.000 1.134 366 N CA 0.185 53.290 53.050 0.092 0.000 0.878 366 N CB 0.029 38.589 38.487 0.122 0.000 0.972 366 N HN 0.180 nan 8.380 nan 0.000 0.456 372 L N 1.686 122.933 121.223 0.041 0.000 2.343 372 L HA 0.610 4.951 4.340 0.003 0.000 0.275 372 L C -1.755 175.148 176.870 0.054 0.000 1.056 372 L CA -2.029 52.839 54.840 0.046 0.000 0.804 372 L CB 1.015 43.089 42.059 0.025 0.000 1.203 372 L HN 0.302 nan 8.230 nan 0.000 0.440 373 P HA 0.225 nan 4.420 nan 0.000 0.272 373 P C -0.543 176.740 177.300 -0.029 0.000 1.230 373 P CA -0.098 63.031 63.100 0.049 0.000 0.788 373 P CB 0.571 32.313 31.700 0.069 0.000 0.949 374 I N 0.575 121.104 120.570 -0.068 0.000 2.428 374 I HA 0.651 4.822 4.170 0.003 0.000 0.296 374 I C 0.968 177.001 176.117 -0.140 0.000 0.985 374 I CA 0.530 61.782 61.300 -0.079 0.000 1.260 374 I CB 1.066 39.031 38.000 -0.059 0.000 1.389 374 I HN 0.615 nan 8.210 nan 0.000 0.484 375 G N 4.276 113.004 108.800 -0.120 0.000 2.369 375 G HA2 0.008 3.970 3.960 0.003 0.000 0.307 375 G HA3 0.008 3.970 3.960 0.003 0.000 0.307 375 G C -1.487 173.346 174.900 -0.112 0.000 1.327 375 G CA -1.015 43.996 45.100 -0.149 0.000 0.963 375 G HN 0.543 nan 8.290 nan 0.000 0.590 376 E N 0.726 120.854 120.200 -0.120 0.000 2.217 376 E HA 0.347 4.698 4.350 0.003 0.000 0.279 376 E C 0.343 176.911 176.600 -0.054 0.000 1.068 376 E CA -0.172 56.183 56.400 -0.075 0.000 0.882 376 E CB 0.838 30.492 29.700 -0.075 0.000 1.039 376 E HN 0.396 nan 8.360 nan 0.000 0.418 377 R N 3.416 123.906 120.500 -0.018 0.000 2.401 377 R HA 0.327 4.668 4.340 0.003 0.000 0.299 377 R C 0.196 176.532 176.300 0.060 0.000 1.064 377 R CA 0.121 56.231 56.100 0.016 0.000 1.000 377 R CB -0.003 30.309 30.300 0.020 0.000 0.973 377 R HN 0.549 nan 8.270 nan 0.000 0.438 378 I N -0.969 119.660 120.570 0.097 0.000 3.006 378 I HA 0.518 4.690 4.170 0.003 0.000 0.306 378 I C -0.851 175.384 176.117 0.195 0.000 1.250 378 I CA -1.258 60.145 61.300 0.172 0.000 0.996 378 I CB 2.038 40.202 38.000 0.273 0.000 1.261 378 I HN 0.388 nan 8.210 nan 0.000 0.442 379 I N 3.957 124.654 120.570 0.212 0.000 2.377 379 I HA 0.467 4.639 4.170 0.003 0.000 0.293 379 I C -0.711 175.585 176.117 0.299 0.000 0.987 379 I CA -1.039 60.394 61.300 0.221 0.000 1.185 379 I CB 2.041 40.129 38.000 0.147 0.000 1.341 379 I HN 0.310 nan 8.210 nan 0.000 0.455 380 V N 6.169 126.304 119.914 0.369 0.000 2.334 380 V HA 0.766 4.888 4.120 0.003 0.000 0.281 380 V C 0.060 176.396 176.094 0.403 0.000 1.016 380 V CA -0.284 62.284 62.300 0.447 0.000 0.832 380 V CB 1.103 33.248 31.823 0.537 0.000 0.999 380 V HN 0.847 nan 8.190 nan 0.000 0.439 381 A N 3.656 126.585 122.820 0.182 0.000 2.527 381 A HA 1.086 5.407 4.320 0.003 0.000 0.293 381 A C -0.005 177.394 177.584 -0.308 0.000 1.117 381 A CA -0.076 51.845 52.037 -0.194 0.000 0.723 381 A CB 2.252 21.197 19.000 -0.093 0.000 1.313 381 A HN 1.451 nan 8.150 nan 0.000 0.411 382 G N -0.402 108.015 108.800 -0.638 0.000 2.325 382 G HA2 0.527 4.489 3.960 0.003 0.000 0.295 382 G HA3 0.527 4.489 3.960 0.003 0.000 0.295 382 G C -1.597 173.170 174.900 -0.222 0.000 1.274 382 G CA -0.621 44.318 45.100 -0.269 0.000 0.857 382 G HN 0.788 nan 8.290 nan 0.000 0.499 383 R N -0.862 119.579 120.500 -0.098 0.000 2.744 383 R HA 0.657 4.998 4.340 0.003 0.000 0.279 383 R C -1.390 174.868 176.300 -0.070 0.000 0.977 383 R CA -0.615 55.352 56.100 -0.223 0.000 0.906 383 R CB 2.378 32.371 30.300 -0.513 0.000 1.197 383 R HN 0.416 nan 8.270 nan 0.000 0.463 384 V N 5.068 124.956 119.914 -0.044 0.000 2.347 384 V HA 0.348 4.469 4.120 0.003 0.000 0.280 384 V C 0.220 176.278 176.094 -0.060 0.000 1.021 384 V CA -0.533 61.754 62.300 -0.021 0.000 0.847 384 V CB 1.070 32.917 31.823 0.039 0.000 0.990 384 V HN 0.574 nan 8.190 nan 0.000 0.444 385 V N 1.651 121.529 119.914 -0.060 0.000 3.158 385 V HA 0.856 4.978 4.120 0.003 0.000 0.315 385 V C -0.504 175.588 176.094 -0.004 0.000 1.148 385 V CA -0.794 61.483 62.300 -0.039 0.000 1.042 385 V CB 2.233 34.023 31.823 -0.055 0.000 1.101 385 V HN 0.762 nan 8.190 nan 0.000 0.448 386 D N -0.050 120.367 120.400 0.028 0.000 2.487 386 D HA 0.285 4.927 4.640 0.003 0.000 0.262 386 D C 0.687 176.987 176.300 0.000 0.000 1.130 386 D CA -0.464 53.570 54.000 0.057 0.000 1.038 386 D CB 1.322 42.205 40.800 0.138 0.000 1.142 386 D HN 0.607 nan 8.370 nan 0.000 0.575 387 Q N -1.259 118.500 119.800 -0.069 0.000 2.364 387 Q HA -0.115 4.226 4.340 0.003 0.000 0.207 387 Q C 0.927 176.771 176.000 -0.261 0.000 0.970 387 Q CA 1.101 56.775 55.803 -0.216 0.000 0.888 387 Q CB -0.274 28.271 28.738 -0.321 0.000 0.951 387 Q HN 0.522 nan 8.270 nan 0.000 0.469 388 Y N -0.701 119.587 120.300 -0.020 0.000 2.529 388 Y HA 0.153 4.704 4.550 0.003 0.000 0.290 388 Y C 1.587 177.472 175.900 -0.025 0.000 1.177 388 Y CA 0.513 58.599 58.100 -0.023 0.000 1.305 388 Y CB 0.331 38.778 38.460 -0.022 0.000 1.047 388 Y HN 0.175 nan 8.280 nan 0.000 0.522 389 G N 0.833 109.679 108.800 0.075 0.000 2.143 389 G HA2 -0.328 3.633 3.960 0.003 0.000 0.248 389 G HA3 -0.328 3.633 3.960 0.003 0.000 0.248 389 G C 0.225 175.146 174.900 0.034 0.000 0.991 389 G CA 0.175 45.293 45.100 0.030 0.000 0.689 389 G HN 0.374 nan 8.290 nan 0.000 0.522 390 K N 0.935 121.374 120.400 0.064 0.000 2.234 390 K HA 0.508 4.830 4.320 0.003 0.000 0.282 390 K C -2.312 174.298 176.600 0.016 0.000 1.039 390 K CA -1.941 54.370 56.287 0.041 0.000 0.928 390 K CB 1.261 33.796 32.500 0.058 0.000 1.039 390 K HN 0.025 nan 8.250 nan 0.000 0.470 391 P HA -0.027 nan 4.420 nan 0.000 0.269 391 P C -1.013 176.283 177.300 -0.007 0.000 1.209 391 P CA -0.382 62.693 63.100 -0.042 0.000 0.776 391 P CB 0.698 32.360 31.700 -0.063 0.000 0.876 392 V N 4.822 124.732 119.914 -0.007 0.000 2.266 392 V HA 0.282 4.403 4.120 0.003 0.000 0.271 392 V C -1.877 174.232 176.094 0.025 0.000 1.032 392 V CA -1.680 60.636 62.300 0.027 0.000 0.806 392 V CB 0.971 32.822 31.823 0.046 0.000 1.052 392 V HN 0.580 nan 8.190 nan 0.000 0.449 393 P HA 0.294 nan 4.420 nan 0.000 0.281 393 P C -0.216 177.109 177.300 0.042 0.000 1.249 393 P CA -0.304 62.814 63.100 0.029 0.000 0.810 393 P CB 0.662 32.377 31.700 0.025 0.000 1.008 394 N N -2.183 116.542 118.700 0.042 0.000 2.725 394 N HA -0.141 4.600 4.740 0.003 0.000 0.251 394 N C -0.395 175.169 175.510 0.091 0.000 1.031 394 N CA 0.857 53.938 53.050 0.052 0.000 0.720 394 N CB -1.695 36.814 38.487 0.037 0.000 0.930 394 N HN 0.458 nan 8.380 nan 0.000 0.543 395 T N 0.238 114.851 114.554 0.098 0.000 2.888 395 T HA 0.562 4.913 4.350 0.003 0.000 0.284 395 T C -0.549 174.248 174.700 0.161 0.000 1.017 395 T CA -0.719 61.468 62.100 0.145 0.000 1.022 395 T CB 1.123 70.058 68.868 0.112 0.000 1.013 395 T HN 0.217 nan 8.240 nan 0.000 0.465 396 L N 5.482 126.842 121.223 0.229 0.000 2.281 396 L HA 0.580 4.921 4.340 0.003 0.000 0.285 396 L C -0.970 175.974 176.870 0.123 0.000 1.074 396 L CA 0.042 54.980 54.840 0.163 0.000 0.817 396 L CB 0.577 42.671 42.059 0.058 0.000 1.168 396 L HN 0.364 nan 8.230 nan 0.000 0.434 397 V N 5.515 125.503 119.914 0.123 0.000 2.378 397 V HA 0.486 4.608 4.120 0.003 0.000 0.288 397 V C -0.238 175.997 176.094 0.235 0.000 1.016 397 V CA -0.650 61.751 62.300 0.168 0.000 0.840 397 V CB 1.437 33.324 31.823 0.106 0.000 0.994 397 V HN 0.781 nan 8.190 nan 0.000 0.431 398 E N 4.868 125.158 120.200 0.149 0.000 2.227 398 E HA 0.833 5.184 4.350 0.003 0.000 0.268 398 E C -0.747 175.778 176.600 -0.125 0.000 0.907 398 E CA -0.827 55.625 56.400 0.087 0.000 0.786 398 E CB 2.467 32.235 29.700 0.114 0.000 1.191 398 E HN 0.737 nan 8.360 nan 0.000 0.411 399 M N 0.298 119.729 119.600 -0.282 0.000 2.531 399 M HA 0.759 5.241 4.480 0.003 0.000 0.286 399 M C -1.918 174.325 176.300 -0.094 0.000 1.232 399 M CA -0.677 54.271 55.300 -0.587 0.000 0.877 399 M CB 1.397 33.110 32.600 -1.478 0.000 1.726 399 M HN 0.590 nan 8.290 nan 0.000 0.463 400 W N 0.639 121.765 121.300 -0.291 0.000 3.213 400 W HA 0.846 5.508 4.660 0.003 0.000 0.318 400 W C -1.865 174.639 176.519 -0.024 0.000 1.248 400 W CA -0.400 56.864 57.345 -0.135 0.000 1.187 400 W CB 0.860 30.274 29.460 -0.076 0.000 1.403 400 W HN 1.206 nan 8.180 nan 0.000 0.556 401 Q N 1.388 121.247 119.800 0.098 0.000 2.874 401 Q HA 0.734 5.075 4.340 0.003 0.000 0.303 401 Q C -1.456 174.374 176.000 -0.283 0.000 0.876 401 Q CA -1.131 54.611 55.803 -0.102 0.000 0.765 401 Q CB 1.175 29.813 28.738 -0.167 0.000 1.478 401 Q HN 1.013 nan 8.270 nan 0.000 0.434 402 A N 0.990 123.377 122.820 -0.722 0.000 2.240 402 A HA 0.627 4.948 4.320 0.003 0.000 0.292 402 A C -0.225 177.206 177.584 -0.256 0.000 1.121 402 A CA -0.015 51.570 52.037 -0.754 0.000 0.851 402 A CB 0.026 18.456 19.000 -0.951 0.000 1.167 402 A HN 0.810 nan 8.150 nan 0.000 0.503 403 N N -0.821 117.754 118.700 -0.209 0.000 2.366 403 N HA 0.377 5.119 4.740 0.003 0.000 0.277 403 N C 0.864 176.167 175.510 -0.345 0.000 1.275 403 N CA 0.184 52.996 53.050 -0.396 0.000 0.964 403 N CB 0.118 38.464 38.487 -0.235 0.000 1.167 403 N HN 0.637 nan 8.380 nan 0.000 0.568 404 A N -1.375 121.222 122.820 -0.371 0.000 2.084 404 A HA 0.013 4.335 4.320 0.003 0.000 0.221 404 A C 1.693 179.198 177.584 -0.131 0.000 1.161 404 A CA 1.718 53.601 52.037 -0.256 0.000 0.653 404 A CB -1.396 17.458 19.000 -0.243 0.000 0.802 404 A HN 0.837 nan 8.150 nan 0.000 0.457 405 G N -2.804 105.954 108.800 -0.070 0.000 3.159 405 G HA2 0.401 4.363 3.960 0.003 0.000 0.232 405 G HA3 0.401 4.363 3.960 0.003 0.000 0.232 405 G C 1.031 176.049 174.900 0.197 0.000 1.116 405 G CA 0.475 45.603 45.100 0.048 0.000 0.767 405 G HN 1.575 nan 8.290 nan 0.000 0.547 406 G N -0.241 108.632 108.800 0.122 0.000 2.141 406 G HA2 -0.245 3.716 3.960 0.003 0.000 0.242 406 G HA3 -0.245 3.716 3.960 0.003 0.000 0.242 406 G C 0.314 175.446 174.900 0.386 0.000 0.982 406 G CA 0.245 45.496 45.100 0.252 0.000 0.662 406 G HN 0.707 nan 8.290 nan 0.000 0.527 407 R N 0.080 120.717 120.500 0.228 0.000 2.265 407 R HA 0.666 5.008 4.340 0.003 0.000 0.319 407 R C -0.372 175.974 176.300 0.077 0.000 1.006 407 R CA -0.762 55.498 56.100 0.267 0.000 0.880 407 R CB 0.190 30.604 30.300 0.191 0.000 1.077 407 R HN 0.159 nan 8.270 nan 0.000 0.454 408 Y N 2.354 122.717 120.300 0.104 0.000 2.301 408 Y HA 0.317 4.869 4.550 0.002 0.000 0.325 408 Y C 0.830 176.780 175.900 0.082 0.000 1.203 408 Y CA -0.324 57.808 58.100 0.054 0.000 1.255 408 Y CB 1.171 39.620 38.460 -0.018 0.000 1.232 408 Y HN 0.408 nan 8.280 nan 0.000 0.501 409 R N 3.769 124.391 120.500 0.204 0.000 3.235 409 R HA 0.150 4.492 4.340 0.003 0.000 0.232 409 R C -1.404 174.987 176.300 0.152 0.000 1.475 409 R CA 0.014 56.171 56.100 0.094 0.000 1.405 409 R CB -0.490 29.762 30.300 -0.080 0.000 1.266 409 R HN 0.691 nan 8.270 nan 0.000 0.650 410 H N 1.954 121.070 119.070 0.076 0.000 3.029 410 H HA 0.129 4.687 4.556 0.003 0.000 0.358 410 H C -0.034 175.319 175.328 0.043 0.000 1.129 410 H CA -0.666 55.403 56.048 0.036 0.000 1.230 410 H CB 1.466 31.229 29.762 0.002 0.000 1.827 410 H HN 0.365 nan 8.280 nan 0.000 0.530 411 K N 2.490 123.040 120.400 0.251 0.000 2.052 411 K HA -0.227 4.095 4.320 0.003 0.000 0.215 411 K C 1.129 177.897 176.600 0.280 0.000 1.053 411 K CA 2.306 58.720 56.287 0.212 0.000 0.934 411 K CB -0.096 32.456 32.500 0.087 0.000 0.717 411 K HN 0.523 nan 8.250 nan 0.000 0.450 412 N N 0.839 119.803 118.700 0.440 0.000 2.512 412 N HA -0.093 4.648 4.740 0.003 0.000 0.183 412 N C -0.084 175.471 175.510 0.074 0.000 1.073 412 N CA 0.103 53.227 53.050 0.123 0.000 0.911 412 N CB 0.003 38.472 38.487 -0.030 0.000 0.964 412 N HN 0.168 nan 8.380 nan 0.000 0.447 413 D N 0.959 121.435 120.400 0.127 0.000 2.352 413 D HA 0.078 4.719 4.640 0.003 0.000 0.245 413 D C 0.239 176.668 176.300 0.215 0.000 1.224 413 D CA -0.155 53.964 54.000 0.197 0.000 0.879 413 D CB 0.476 41.432 40.800 0.259 0.000 1.057 413 D HN -0.041 nan 8.370 nan 0.000 0.491 414 R N 3.484 124.110 120.500 0.210 0.000 2.507 414 R HA 0.034 4.375 4.340 0.003 0.000 0.298 414 R C -0.078 176.344 176.300 0.203 0.000 0.999 414 R CA -0.620 55.579 56.100 0.165 0.000 1.082 414 R CB -0.720 29.647 30.300 0.112 0.000 1.246 414 R HN 0.455 nan 8.270 nan 0.000 0.553 415 Y N 2.891 123.272 120.300 0.136 0.000 2.597 415 Y HA -0.089 4.462 4.550 0.003 0.000 0.336 415 Y C 1.716 177.665 175.900 0.082 0.000 1.216 415 Y CA -0.537 57.614 58.100 0.085 0.000 1.463 415 Y CB 0.847 39.377 38.460 0.117 0.000 1.303 415 Y HN 0.056 nan 8.280 nan 0.000 0.576 416 L N 3.621 124.621 121.223 -0.370 0.000 2.456 416 L HA 0.197 4.539 4.340 0.003 0.000 0.224 416 L C 0.608 177.214 176.870 -0.439 0.000 1.148 416 L CA 1.067 55.707 54.840 -0.333 0.000 0.825 416 L CB -1.465 40.493 42.059 -0.168 0.000 0.937 416 L HN 0.658 nan 8.230 nan 0.000 0.450 417 A N 2.450 124.781 122.820 -0.816 0.000 2.440 417 A HA 0.526 4.848 4.320 0.003 0.000 0.251 417 A C -2.149 175.329 177.584 -0.177 0.000 1.089 417 A CA -1.115 50.663 52.037 -0.431 0.000 0.779 417 A CB -0.474 18.295 19.000 -0.386 0.000 1.022 417 A HN 0.276 nan 8.150 nan 0.000 0.492 418 P HA 0.293 nan 4.420 nan 0.000 0.274 418 P C -0.360 176.938 177.300 -0.003 0.000 1.237 418 P CA -0.269 62.810 63.100 -0.035 0.000 0.793 418 P CB 0.593 32.277 31.700 -0.027 0.000 0.977 419 L N 1.110 122.344 121.223 0.020 0.000 2.453 419 L HA 0.213 4.555 4.340 0.003 0.000 0.261 419 L C 0.985 177.872 176.870 0.029 0.000 1.179 419 L CA 0.066 54.926 54.840 0.033 0.000 0.813 419 L CB 0.111 42.196 42.059 0.044 0.000 1.110 419 L HN 0.374 nan 8.230 nan 0.000 0.466 420 D N 2.366 122.789 120.400 0.038 0.000 2.392 420 D HA 0.207 4.849 4.640 0.003 0.000 0.228 420 D C -1.730 174.625 176.300 0.092 0.000 1.074 420 D CA -2.144 51.887 54.000 0.052 0.000 0.838 420 D CB 1.758 42.576 40.800 0.031 0.000 1.067 420 D HN 0.138 nan 8.370 nan 0.000 0.511 421 P HA -0.119 nan 4.420 nan 0.000 0.218 421 P C 0.069 177.542 177.300 0.287 0.000 1.146 421 P CA 1.046 64.254 63.100 0.180 0.000 0.813 421 P CB 0.272 32.046 31.700 0.123 0.000 0.778 422 N N -2.226 116.618 118.700 0.241 0.000 2.235 422 N HA 0.159 4.900 4.740 0.003 0.000 0.209 422 N C -0.533 175.186 175.510 0.349 0.000 1.122 422 N CA -0.286 52.946 53.050 0.304 0.000 0.845 422 N CB 0.023 38.617 38.487 0.179 0.000 1.004 422 N HN 0.070 nan 8.380 nan 0.000 0.499 423 F N -0.472 119.457 119.950 -0.035 0.000 2.529 423 F HA 0.583 5.111 4.527 0.003 0.000 0.320 423 F C 0.893 176.225 175.800 -0.780 0.000 1.118 423 F CA -0.911 56.946 58.000 -0.239 0.000 0.915 423 F CB 1.469 40.375 39.000 -0.156 0.000 1.161 423 F HN -0.098 nan 8.300 nan 0.000 0.445 424 G N 1.836 109.817 108.800 -1.364 0.000 2.599 424 G HA2 0.373 4.335 3.960 0.003 0.000 0.210 424 G HA3 0.373 4.335 3.960 0.003 0.000 0.210 424 G C 0.929 175.247 174.900 -0.970 0.000 1.177 424 G CA 0.248 44.595 45.100 -1.255 0.000 0.835 424 G HN 1.733 nan 8.290 nan 0.000 0.575 425 G N -1.297 106.757 108.800 -1.242 0.000 2.135 425 G HA2 -0.037 3.925 3.960 0.003 0.000 0.183 425 G HA3 -0.037 3.925 3.960 0.003 0.000 0.183 425 G C -0.209 174.543 174.900 -0.247 0.000 1.004 425 G CA 0.025 44.667 45.100 -0.763 0.000 0.677 425 G HN 0.992 nan 8.290 nan 0.000 0.512 426 V N -0.500 119.290 119.914 -0.208 0.000 2.823 426 V HA 0.994 5.116 4.120 0.003 0.000 0.312 426 V C 0.614 176.680 176.094 -0.046 0.000 1.072 426 V CA -0.010 62.253 62.300 -0.061 0.000 0.937 426 V CB 1.969 33.775 31.823 -0.028 0.000 1.013 426 V HN 1.234 nan 8.190 nan 0.000 0.430 427 G N 2.891 111.669 108.800 -0.037 0.000 2.698 427 G HA2 0.818 4.779 3.960 0.003 0.000 0.293 427 G HA3 0.818 4.779 3.960 0.003 0.000 0.293 427 G C -1.496 173.520 174.900 0.194 0.000 1.437 427 G CA -0.978 44.175 45.100 0.089 0.000 0.852 427 G HN 0.906 nan 8.290 nan 0.000 0.499 428 R N -1.533 119.235 120.500 0.446 0.000 2.668 428 R HA 0.800 5.141 4.340 0.003 0.000 0.272 428 R C -1.419 175.082 176.300 0.335 0.000 1.019 428 R CA -0.845 55.506 56.100 0.419 0.000 0.894 428 R CB 1.480 31.972 30.300 0.320 0.000 1.228 428 R HN 0.925 nan 8.270 nan 0.000 0.460 429 C N 2.838 122.208 119.300 0.118 0.000 2.891 429 C HA 0.610 5.071 4.460 0.003 0.000 0.342 429 C C -1.497 173.341 174.990 -0.254 0.000 1.126 429 C CA -0.777 58.093 59.018 -0.246 0.000 1.322 429 C CB 1.523 28.981 27.740 -0.470 0.000 1.763 429 C HN 0.942 nan 8.230 nan 0.000 0.491 430 L N 5.808 126.765 121.223 -0.444 0.000 2.264 430 L HA 0.614 4.955 4.340 0.003 0.000 0.289 430 L C 1.002 177.801 176.870 -0.117 0.000 1.044 430 L CA 0.573 55.266 54.840 -0.245 0.000 0.807 430 L CB 1.695 43.535 42.059 -0.365 0.000 1.192 430 L HN 0.949 nan 8.230 nan 0.000 0.425 431 T N 0.602 115.155 114.554 -0.002 0.000 2.906 431 T HA 0.212 4.564 4.350 0.003 0.000 0.320 431 T C 0.111 174.824 174.700 0.022 0.000 1.088 431 T CA -0.420 61.709 62.100 0.049 0.000 1.120 431 T CB 0.352 69.270 68.868 0.084 0.000 1.000 431 T HN 0.709 nan 8.240 nan 0.000 0.550 432 D N 0.934 121.363 120.400 0.047 0.000 2.478 432 D HA 0.232 4.874 4.640 0.003 0.000 0.274 432 D C 1.404 177.734 176.300 0.050 0.000 1.234 432 D CA -0.777 53.248 54.000 0.043 0.000 1.069 432 D CB -0.119 40.718 40.800 0.062 0.000 1.113 432 D HN 0.377 nan 8.370 nan 0.000 0.571 433 S N -1.253 114.477 115.700 0.050 0.000 2.402 433 S HA -0.144 4.328 4.470 0.003 0.000 0.233 433 S C 0.970 175.600 174.600 0.049 0.000 1.030 433 S CA 1.165 59.391 58.200 0.044 0.000 1.003 433 S CB -0.323 62.903 63.200 0.043 0.000 0.813 433 S HN 0.473 nan 8.310 nan 0.000 0.477 434 D N -0.356 120.097 120.400 0.089 0.000 2.340 434 D HA 0.217 4.858 4.640 0.003 0.000 0.217 434 D C 1.240 177.463 176.300 -0.128 0.000 1.081 434 D CA 0.525 54.566 54.000 0.069 0.000 0.842 434 D CB 0.449 41.426 40.800 0.294 0.000 0.934 434 D HN 0.480 nan 8.370 nan 0.000 0.511 435 G N 0.992 109.745 108.800 -0.078 0.000 2.136 435 G HA2 -0.296 3.666 3.960 0.003 0.000 0.242 435 G HA3 -0.296 3.666 3.960 0.003 0.000 0.242 435 G C -0.093 174.696 174.900 -0.185 0.000 0.989 435 G CA -0.095 44.927 45.100 -0.130 0.000 0.682 435 G HN 0.279 nan 8.290 nan 0.000 0.522 436 Y N -0.037 120.278 120.300 0.024 0.000 2.310 436 Y HA 0.614 5.165 4.550 0.002 0.000 0.326 436 Y C 0.618 176.531 175.900 0.022 0.000 1.151 436 Y CA -0.389 57.701 58.100 -0.018 0.000 1.195 436 Y CB 0.853 39.271 38.460 -0.069 0.000 1.210 436 Y HN 0.449 nan 8.280 nan 0.000 0.483 437 Y N -0.927 119.447 120.300 0.122 0.000 2.609 437 Y HA 0.853 5.404 4.550 0.002 0.000 0.342 437 Y C -1.031 174.848 175.900 -0.036 0.000 1.058 437 Y CA -1.512 56.567 58.100 -0.034 0.000 1.055 437 Y CB 1.782 40.222 38.460 -0.033 0.000 1.292 437 Y HN 0.500 nan 8.280 nan 0.000 0.476 438 S N 0.961 116.613 115.700 -0.080 0.000 2.558 438 S HA 0.762 5.234 4.470 0.003 0.000 0.277 438 S C -2.023 172.472 174.600 -0.175 0.000 1.143 438 S CA -0.783 57.377 58.200 -0.066 0.000 0.865 438 S CB 0.898 64.080 63.200 -0.031 0.000 1.102 438 S HN 0.659 nan 8.310 nan 0.000 0.454 439 F N 0.912 121.074 119.950 0.353 0.000 2.576 439 F HA 0.709 5.238 4.527 0.002 0.000 0.313 439 F C 0.332 176.249 175.800 0.196 0.000 1.078 439 F CA -0.732 57.435 58.000 0.278 0.000 0.921 439 F CB 2.113 41.269 39.000 0.259 0.000 1.232 439 F HN 0.699 nan 8.300 nan 0.000 0.459 440 R N 1.480 122.172 120.500 0.320 0.000 2.437 440 R HA 0.713 5.055 4.340 0.003 0.000 0.310 440 R C -1.020 175.398 176.300 0.198 0.000 0.955 440 R CA 0.063 56.283 56.100 0.201 0.000 0.851 440 R CB 1.927 32.294 30.300 0.112 0.000 1.161 440 R HN 0.913 nan 8.270 nan 0.000 0.446 441 T N 2.796 117.461 114.554 0.186 0.000 2.630 441 T HA 0.517 4.869 4.350 0.003 0.000 0.300 441 T C -1.551 173.206 174.700 0.094 0.000 1.261 441 T CA -0.531 61.680 62.100 0.184 0.000 1.060 441 T CB 0.725 69.709 68.868 0.194 0.000 1.670 441 T HN 0.508 nan 8.240 nan 0.000 0.473 442 I N 0.049 120.620 120.570 0.001 0.000 2.569 442 I HA 0.684 4.855 4.170 0.003 0.000 0.296 442 I C -0.333 175.657 176.117 -0.210 0.000 1.028 442 I CA -1.040 60.168 61.300 -0.154 0.000 1.082 442 I CB 1.468 39.283 38.000 -0.308 0.000 1.264 442 I HN 0.574 nan 8.210 nan 0.000 0.429 443 K N 6.008 126.268 120.400 -0.233 0.000 2.412 443 K HA 0.332 4.653 4.320 0.003 0.000 0.284 443 K C -2.261 174.101 176.600 -0.397 0.000 1.046 443 K CA -1.317 54.738 56.287 -0.388 0.000 0.999 443 K CB 0.433 32.641 32.500 -0.486 0.000 0.941 443 K HN 0.527 nan 8.250 nan 0.000 0.474 444 P HA 0.099 nan 4.420 nan 0.000 0.274 444 P C -0.333 176.796 177.300 -0.285 0.000 1.231 444 P CA -0.379 62.518 63.100 -0.338 0.000 0.790 444 P CB 1.070 32.573 31.700 -0.329 0.000 0.951 445 G N 1.730 110.422 108.800 -0.180 0.000 2.437 445 G HA2 0.538 4.500 3.960 0.003 0.000 0.319 445 G HA3 0.538 4.500 3.960 0.003 0.000 0.319 445 G C -2.679 172.246 174.900 0.042 0.000 1.158 445 G CA -1.630 43.432 45.100 -0.063 0.000 0.899 445 G HN 0.302 nan 8.290 nan 0.000 0.502 446 P HA 0.155 nan 4.420 nan 0.000 0.270 446 P C -1.329 176.208 177.300 0.394 0.000 1.223 446 P CA 0.030 63.293 63.100 0.271 0.000 0.785 446 P CB 0.418 32.278 31.700 0.266 0.000 0.923 447 Y N 2.178 122.620 120.300 0.237 0.000 2.386 447 Y HA 0.449 5.001 4.550 0.002 0.000 0.334 447 Y C -2.777 173.029 175.900 -0.157 0.000 1.002 447 Y CA -2.751 55.348 58.100 -0.002 0.000 1.068 447 Y CB 1.960 40.479 38.460 0.099 0.000 1.203 447 Y HN 0.257 nan 8.280 nan 0.000 0.443 448 P HA 0.179 nan 4.420 nan 0.000 0.279 448 P C -1.233 175.566 177.300 -0.836 0.000 1.239 448 P CA 0.231 62.495 63.100 -1.393 0.000 0.789 448 P CB 0.780 31.345 31.700 -1.891 0.000 0.933 449 W N 2.238 123.128 121.300 -0.683 0.000 3.083 449 W HA 0.449 5.110 4.660 0.002 0.000 0.333 449 W C -0.930 175.448 176.519 -0.235 0.000 1.217 449 W CA -1.408 55.731 57.345 -0.343 0.000 1.170 449 W CB 0.565 29.988 29.460 -0.061 0.000 1.437 449 W HN 0.205 nan 8.180 nan 0.000 0.557 450 R N 2.911 123.322 120.500 -0.149 0.000 3.268 450 R HA 0.070 4.412 4.340 0.003 0.000 0.217 450 R C -0.067 175.994 176.300 -0.399 0.000 1.568 450 R CA 0.144 56.089 56.100 -0.259 0.000 1.322 450 R CB -0.134 30.100 30.300 -0.111 0.000 1.280 450 R HN 0.495 nan 8.270 nan 0.000 0.667 451 N N 0.371 118.631 118.700 -0.733 0.000 2.477 451 N HA 0.156 4.897 4.740 0.003 0.000 0.167 451 N C 0.556 175.806 175.510 -0.435 0.000 1.351 451 N CA 0.244 52.843 53.050 -0.752 0.000 1.087 451 N CB 0.130 37.723 38.487 -1.489 0.000 1.263 451 N HN 0.320 nan 8.380 nan 0.000 0.408 452 G N -0.387 108.165 108.800 -0.414 0.000 2.580 452 G HA2 0.292 4.254 3.960 0.003 0.000 0.278 452 G HA3 0.292 4.254 3.960 0.003 0.000 0.278 452 G C -1.786 172.972 174.900 -0.236 0.000 1.212 452 G CA -0.726 44.234 45.100 -0.233 0.000 0.939 452 G HN 0.359 nan 8.290 nan 0.000 0.513 453 P HA -0.036 nan 4.420 nan 0.000 0.222 453 P C 0.514 177.748 177.300 -0.110 0.000 1.147 453 P CA 1.070 64.098 63.100 -0.121 0.000 0.790 453 P CB 0.350 32.010 31.700 -0.068 0.000 0.780 454 N N -0.204 118.443 118.700 -0.087 0.000 2.664 454 N HA 0.081 4.822 4.740 0.003 0.000 0.287 454 N C -1.465 174.075 175.510 0.051 0.000 1.869 454 N CA -0.212 52.846 53.050 0.013 0.000 0.832 454 N CB -0.204 38.353 38.487 0.117 0.000 1.293 454 N HN -0.275 nan 8.380 nan 0.000 0.498 455 D N 0.343 120.636 120.400 -0.179 0.000 2.198 455 D HA 0.345 4.986 4.640 0.003 0.000 0.245 455 D C -0.671 175.579 176.300 -0.083 0.000 1.079 455 D CA 0.209 54.139 54.000 -0.116 0.000 0.854 455 D CB 0.687 41.216 40.800 -0.452 0.000 1.148 455 D HN 0.234 nan 8.370 nan 0.000 0.456 456 W N 2.205 123.649 121.300 0.241 0.000 2.715 456 W HA 0.323 4.984 4.660 0.003 0.000 0.331 456 W C 0.238 176.917 176.519 0.266 0.000 1.031 456 W CA -0.910 56.583 57.345 0.247 0.000 1.237 456 W CB 1.090 30.607 29.460 0.096 0.000 1.378 456 W HN -0.107 nan 8.180 nan 0.000 0.454 457 R N 3.068 123.789 120.500 0.369 0.000 2.491 457 R HA 0.276 4.618 4.340 0.003 0.000 0.283 457 R C -2.216 174.255 176.300 0.285 0.000 1.072 457 R CA -2.171 54.014 56.100 0.142 0.000 1.048 457 R CB -0.169 30.137 30.300 0.010 0.000 0.983 457 R HN 0.124 nan 8.270 nan 0.000 0.450 458 P HA 0.063 nan 4.420 nan 0.000 0.272 458 P C -0.678 176.850 177.300 0.379 0.000 1.230 458 P CA -0.344 62.903 63.100 0.246 0.000 0.788 458 P CB 0.483 32.281 31.700 0.164 0.000 0.949 459 A N 2.465 125.438 122.820 0.255 0.000 2.546 459 A HA 0.329 4.650 4.320 0.003 0.000 0.243 459 A C 0.358 178.132 177.584 0.317 0.000 1.063 459 A CA 0.563 52.688 52.037 0.147 0.000 0.757 459 A CB -0.761 18.204 19.000 -0.057 0.000 0.991 459 A HN 0.802 nan 8.150 nan 0.000 0.503 460 H N -0.264 118.841 119.070 0.057 0.000 3.042 460 H HA 0.630 5.188 4.556 0.002 0.000 0.346 460 H C -1.927 173.243 175.328 -0.263 0.000 1.294 460 H CA -1.185 54.739 56.048 -0.206 0.000 1.141 460 H CB 0.918 30.374 29.762 -0.509 0.000 1.872 460 H HN 0.448 nan 8.280 nan 0.000 0.541 461 I N 2.555 122.890 120.570 -0.391 0.000 2.436 461 I HA 0.178 4.349 4.170 0.003 0.000 0.289 461 I C 0.003 175.834 176.117 -0.476 0.000 1.010 461 I CA -0.668 60.404 61.300 -0.380 0.000 1.098 461 I CB 1.569 39.444 38.000 -0.208 0.000 1.266 461 I HN 0.438 nan 8.210 nan 0.000 0.434 462 H N 5.893 124.575 119.070 -0.647 0.000 2.683 462 H HA 0.338 4.896 4.556 0.003 0.000 0.339 462 H C -1.121 173.667 175.328 -0.899 0.000 1.081 462 H CA 0.454 55.933 56.048 -0.949 0.000 1.432 462 H CB 1.147 29.620 29.762 -2.148 0.000 1.462 462 H HN 0.303 nan 8.280 nan 0.000 0.557 463 F N -0.056 119.606 119.950 -0.481 0.000 2.563 463 F HA 0.447 4.976 4.527 0.003 0.000 0.316 463 F C 0.516 176.312 175.800 -0.007 0.000 1.076 463 F CA -0.618 57.259 58.000 -0.206 0.000 0.921 463 F CB 2.460 41.413 39.000 -0.078 0.000 1.209 463 F HN 0.547 nan 8.300 nan 0.000 0.462 464 G N 2.990 111.953 108.800 0.271 0.000 2.666 464 G HA2 0.691 4.653 3.960 0.003 0.000 0.303 464 G HA3 0.691 4.653 3.960 0.003 0.000 0.303 464 G C -1.904 173.123 174.900 0.210 0.000 1.412 464 G CA -0.517 44.742 45.100 0.265 0.000 0.979 464 G HN 0.373 nan 8.290 nan 0.000 0.507 465 I N 1.676 122.351 120.570 0.174 0.000 2.466 465 I HA 0.288 4.459 4.170 0.003 0.000 0.289 465 I C 1.248 177.440 176.117 0.124 0.000 1.026 465 I CA -0.676 60.709 61.300 0.141 0.000 1.078 465 I CB 2.041 40.110 38.000 0.114 0.000 1.249 465 I HN 0.549 nan 8.210 nan 0.000 0.429 466 S N 4.083 119.869 115.700 0.144 0.000 2.335 466 S HA 0.359 4.831 4.470 0.003 0.000 0.217 466 S C 1.186 175.850 174.600 0.107 0.000 1.032 466 S CA 0.516 58.817 58.200 0.170 0.000 0.985 466 S CB -0.806 62.590 63.200 0.328 0.000 0.896 466 S HN 1.494 nan 8.310 nan 0.000 0.445 467 G N 1.910 110.773 108.800 0.106 0.000 2.741 467 G HA2 -0.151 3.811 3.960 0.003 0.000 0.222 467 G HA3 -0.151 3.811 3.960 0.003 0.000 0.222 467 G C -2.005 172.930 174.900 0.058 0.000 1.364 467 G CA -0.207 44.934 45.100 0.069 0.000 0.866 467 G HN 0.398 nan 8.290 nan 0.000 0.555 468 P HA 0.123 nan 4.420 nan 0.000 0.226 468 P C 0.826 178.133 177.300 0.010 0.000 1.153 468 P CA 1.953 65.099 63.100 0.077 0.000 0.777 468 P CB 0.035 31.860 31.700 0.208 0.000 0.794 469 S N -1.332 114.292 115.700 -0.127 0.000 2.656 469 S HA 0.360 4.832 4.470 0.003 0.000 0.273 469 S C 0.867 175.363 174.600 -0.174 0.000 1.168 469 S CA -0.723 57.371 58.200 -0.175 0.000 0.817 469 S CB 0.266 63.269 63.200 -0.329 0.000 1.146 469 S HN -0.017 nan 8.310 nan 0.000 0.475 470 I N -1.265 119.230 120.570 -0.126 0.000 2.830 470 I HA 0.253 4.425 4.170 0.003 0.000 0.263 470 I C 2.057 178.097 176.117 -0.128 0.000 1.230 470 I CA 0.997 62.248 61.300 -0.082 0.000 1.480 470 I CB -0.606 37.372 38.000 -0.037 0.000 1.095 470 I HN 0.661 nan 8.210 nan 0.000 0.455 471 A N 1.970 124.645 122.820 -0.242 0.000 1.969 471 A HA -0.130 4.191 4.320 0.003 0.000 0.218 471 A C 2.437 179.850 177.584 -0.285 0.000 1.169 471 A CA 2.096 53.965 52.037 -0.280 0.000 0.635 471 A CB -1.086 17.683 19.000 -0.385 0.000 0.810 471 A HN 0.633 nan 8.150 nan 0.000 0.445 472 T N -2.536 111.809 114.554 -0.350 0.000 3.057 472 T HA 0.119 4.471 4.350 0.003 0.000 0.254 472 T C 0.887 175.546 174.700 -0.068 0.000 1.094 472 T CA 0.510 62.491 62.100 -0.198 0.000 1.088 472 T CB -0.359 68.386 68.868 -0.205 0.000 0.934 472 T HN 0.305 nan 8.240 nan 0.000 0.497 473 K N 1.722 122.091 120.400 -0.053 0.000 2.530 473 K HA 0.260 4.582 4.320 0.003 0.000 0.280 473 K C -0.801 175.817 176.600 0.030 0.000 1.004 473 K CA -0.209 56.087 56.287 0.015 0.000 1.071 473 K CB -0.154 32.361 32.500 0.026 0.000 0.876 473 K HN 0.374 nan 8.250 nan 0.000 0.487 474 L N 5.344 126.608 121.223 0.069 0.000 2.445 474 L HA 0.580 4.922 4.340 0.003 0.000 0.262 474 L C -1.497 175.449 176.870 0.127 0.000 0.974 474 L CA -0.580 54.312 54.840 0.087 0.000 0.822 474 L CB 1.673 43.792 42.059 0.099 0.000 1.339 474 L HN 0.787 nan 8.230 nan 0.000 0.409 475 I N 3.124 123.775 120.570 0.134 0.000 2.474 475 I HA 0.629 4.801 4.170 0.003 0.000 0.294 475 I C -0.193 176.014 176.117 0.150 0.000 1.005 475 I CA -0.224 61.182 61.300 0.177 0.000 1.113 475 I CB 2.171 40.301 38.000 0.217 0.000 1.289 475 I HN 0.709 nan 8.210 nan 0.000 0.436 476 T N 4.390 119.026 114.554 0.136 0.000 2.626 476 T HA 0.480 4.832 4.350 0.003 0.000 0.299 476 T C -1.835 172.833 174.700 -0.053 0.000 1.181 476 T CA -0.460 61.685 62.100 0.074 0.000 1.053 476 T CB 1.866 70.804 68.868 0.117 0.000 1.566 476 T HN 0.607 nan 8.240 nan 0.000 0.486 477 Q N 0.913 120.600 119.800 -0.189 0.000 2.345 477 Q HA 0.590 4.931 4.340 0.003 0.000 0.275 477 Q C -1.456 174.095 176.000 -0.748 0.000 1.063 477 Q CA -0.706 54.780 55.803 -0.529 0.000 0.819 477 Q CB 3.043 31.333 28.738 -0.747 0.000 1.356 477 Q HN 0.645 nan 8.270 nan 0.000 0.418 478 L N 1.921 122.581 121.223 -0.939 0.000 2.309 478 L HA 0.583 4.925 4.340 0.003 0.000 0.282 478 L C -1.651 174.507 176.870 -1.187 0.000 1.036 478 L CA -0.500 53.589 54.840 -1.252 0.000 0.806 478 L CB 0.668 41.849 42.059 -1.463 0.000 1.220 478 L HN 0.613 nan 8.230 nan 0.000 0.429 479 Y N 3.043 123.008 120.300 -0.558 0.000 2.587 479 Y HA 0.534 5.086 4.550 0.003 0.000 0.337 479 Y C -0.693 174.889 175.900 -0.530 0.000 1.065 479 Y CA -0.566 57.319 58.100 -0.359 0.000 1.126 479 Y CB 1.538 39.902 38.460 -0.160 0.000 1.279 479 Y HN 0.357 nan 8.280 nan 0.000 0.489 480 F N 0.338 120.274 119.950 -0.023 0.000 2.420 480 F HA 0.265 4.793 4.527 0.002 0.000 0.342 480 F C 0.439 176.250 175.800 0.019 0.000 1.113 480 F CA -1.264 56.661 58.000 -0.124 0.000 1.059 480 F CB 1.116 39.938 39.000 -0.297 0.000 1.128 480 F HN 0.443 nan 8.300 nan 0.000 0.475 481 E N 1.918 122.264 120.200 0.243 0.000 2.652 481 E HA 0.199 4.551 4.350 0.003 0.000 0.255 481 E C 1.234 177.947 176.600 0.188 0.000 0.952 481 E CA 1.121 57.651 56.400 0.217 0.000 0.947 481 E CB 0.125 29.992 29.700 0.277 0.000 0.912 481 E HN 0.941 nan 8.360 nan 0.000 0.489 482 G N 4.085 112.956 108.800 0.119 0.000 2.184 482 G HA2 -0.309 3.653 3.960 0.003 0.000 0.264 482 G HA3 -0.309 3.653 3.960 0.003 0.000 0.264 482 G C 0.100 175.040 174.900 0.066 0.000 0.975 482 G CA 0.210 45.360 45.100 0.083 0.000 0.642 482 G HN 0.747 nan 8.290 nan 0.000 0.536 483 D N 1.410 121.860 120.400 0.083 0.000 2.434 483 D HA 0.235 4.876 4.640 0.003 0.000 0.252 483 D C 0.034 176.350 176.300 0.026 0.000 1.185 483 D CA -1.003 53.033 54.000 0.060 0.000 0.886 483 D CB 1.248 42.109 40.800 0.102 0.000 1.148 483 D HN 0.236 nan 8.370 nan 0.000 0.483 484 P HA -0.065 nan 4.420 nan 0.000 0.226 484 P C 1.667 178.961 177.300 -0.011 0.000 1.153 484 P CA 0.488 63.584 63.100 -0.007 0.000 0.777 484 P CB 0.351 32.041 31.700 -0.016 0.000 0.794 485 L N -1.002 120.221 121.223 0.001 0.000 2.217 485 L HA -0.055 4.286 4.340 0.003 0.000 0.211 485 L C 2.612 179.471 176.870 -0.019 0.000 1.107 485 L CA 0.617 55.466 54.840 0.016 0.000 0.783 485 L CB -0.704 41.393 42.059 0.063 0.000 0.919 485 L HN -0.140 nan 8.230 nan 0.000 0.442 486 I N 0.774 121.308 120.570 -0.060 0.000 2.087 486 I HA -0.268 3.903 4.170 0.003 0.000 0.240 486 I C -0.339 175.683 176.117 -0.158 0.000 1.054 486 I CA 1.717 62.914 61.300 -0.172 0.000 1.311 486 I CB -1.668 36.225 38.000 -0.179 0.000 1.024 486 I HN 0.261 nan 8.210 nan 0.000 0.402 487 P HA -0.098 nan 4.420 nan 0.000 0.230 487 P C 1.294 178.567 177.300 -0.046 0.000 1.158 487 P CA 1.458 64.516 63.100 -0.071 0.000 0.769 487 P CB -0.078 31.595 31.700 -0.045 0.000 0.807 488 M N -2.397 117.188 119.600 -0.026 0.000 2.371 488 M HA 0.115 4.596 4.480 0.003 0.000 0.246 488 M C 0.542 176.864 176.300 0.036 0.000 1.103 488 M CA -0.148 55.159 55.300 0.012 0.000 1.010 488 M CB 0.078 32.700 32.600 0.037 0.000 1.457 488 M HN -0.130 nan 8.290 nan 0.000 0.486 489 C N 3.180 122.479 119.300 -0.001 0.000 2.394 489 C HA 0.269 4.731 4.460 0.003 0.000 0.362 489 C C -1.120 173.879 174.990 0.015 0.000 1.268 489 C CA -1.536 57.500 59.018 0.030 0.000 1.828 489 C CB 0.476 28.178 27.740 -0.063 0.000 2.442 489 C HN 0.255 nan 8.230 nan 0.000 0.549 490 P HA -0.084 nan 4.420 nan 0.000 0.218 490 P C 1.400 178.709 177.300 0.014 0.000 1.149 490 P CA 1.543 64.705 63.100 0.104 0.000 0.817 490 P CB 0.053 31.874 31.700 0.202 0.000 0.785 491 I N -1.442 119.061 120.570 -0.112 0.000 2.252 491 I HA -0.171 4.001 4.170 0.003 0.000 0.245 491 I C 2.190 178.189 176.117 -0.196 0.000 1.102 491 I CA 1.125 62.225 61.300 -0.333 0.000 1.385 491 I CB -0.647 36.999 38.000 -0.589 0.000 1.064 491 I HN -0.179 nan 8.210 nan 0.000 0.414 492 V N 0.990 120.780 119.914 -0.207 0.000 2.295 492 V HA -0.278 3.844 4.120 0.003 0.000 0.246 492 V C 2.199 178.203 176.094 -0.151 0.000 1.049 492 V CA 1.810 63.964 62.300 -0.242 0.000 1.024 492 V CB -0.622 30.961 31.823 -0.401 0.000 0.648 492 V HN 0.370 nan 8.190 nan 0.000 0.447 493 K N 0.823 121.158 120.400 -0.107 0.000 2.585 493 K HA -0.094 4.227 4.320 0.003 0.000 0.194 493 K C 2.126 178.706 176.600 -0.033 0.000 1.037 493 K CA 1.163 57.412 56.287 -0.063 0.000 0.964 493 K CB -0.240 32.240 32.500 -0.033 0.000 0.787 493 K HN 0.672 nan 8.250 nan 0.000 0.488 494 S N 0.552 116.237 115.700 -0.024 0.000 2.474 494 S HA -0.063 4.409 4.470 0.003 0.000 0.235 494 S C 0.849 175.442 174.600 -0.011 0.000 0.997 494 S CA 0.381 58.594 58.200 0.022 0.000 0.949 494 S CB -0.327 62.908 63.200 0.058 0.000 0.766 494 S HN 0.151 nan 8.310 nan 0.000 0.517 495 I N 1.984 122.516 120.570 -0.064 0.000 2.301 495 I HA 0.319 4.491 4.170 0.003 0.000 0.292 495 I C 1.441 177.485 176.117 -0.121 0.000 1.046 495 I CA -0.336 60.892 61.300 -0.121 0.000 1.282 495 I CB 1.192 39.075 38.000 -0.196 0.000 1.409 495 I HN 0.208 nan 8.210 nan 0.000 0.484 496 A N 5.444 128.204 122.820 -0.101 0.000 1.902 496 A HA -0.174 4.148 4.320 0.003 0.000 0.217 496 A C 1.157 178.684 177.584 -0.095 0.000 1.181 496 A CA 1.105 53.099 52.037 -0.072 0.000 0.623 496 A CB -0.428 18.553 19.000 -0.032 0.000 0.818 496 A HN 0.808 nan 8.150 nan 0.000 0.443 497 N N 0.197 118.802 118.700 -0.159 0.000 2.414 497 N HA 0.246 4.987 4.740 0.003 0.000 0.256 497 N C -1.885 173.499 175.510 -0.209 0.000 1.029 497 N CA -1.805 51.148 53.050 -0.162 0.000 0.948 497 N CB 1.451 39.839 38.487 -0.164 0.000 1.102 497 N HN -0.005 nan 8.380 nan 0.000 0.496 498 P HA -0.143 nan 4.420 nan 0.000 0.221 498 P C 0.195 177.437 177.300 -0.097 0.000 1.145 498 P CA 1.276 64.316 63.100 -0.100 0.000 0.795 498 P CB 0.312 31.981 31.700 -0.051 0.000 0.775 499 E N 0.007 120.159 120.200 -0.080 0.000 2.152 499 E HA -0.042 4.309 4.350 0.003 0.000 0.192 499 E C 2.237 178.782 176.600 -0.091 0.000 0.983 499 E CA 1.076 57.484 56.400 0.014 0.000 0.818 499 E CB -0.514 29.302 29.700 0.194 0.000 0.758 499 E HN 0.186 nan 8.360 nan 0.000 0.467 500 A N 0.644 123.136 122.820 -0.548 0.000 1.968 500 A HA -0.096 4.226 4.320 0.003 0.000 0.217 500 A C 2.401 179.769 177.584 -0.360 0.000 1.169 500 A CA 0.794 52.283 52.037 -0.914 0.000 0.638 500 A CB -0.418 17.539 19.000 -1.738 0.000 0.812 500 A HN 0.117 nan 8.150 nan 0.000 0.446 501 V N 0.174 119.933 119.914 -0.257 0.000 2.343 501 V HA -0.271 3.851 4.120 0.003 0.000 0.247 501 V C 2.649 178.715 176.094 -0.046 0.000 1.051 501 V CA 1.944 64.159 62.300 -0.141 0.000 1.036 501 V CB -0.772 30.962 31.823 -0.147 0.000 0.654 501 V HN 0.537 nan 8.190 nan 0.000 0.451 502 Q N -0.172 119.611 119.800 -0.028 0.000 2.197 502 Q HA -0.272 4.069 4.340 0.003 0.000 0.207 502 Q C 2.226 178.271 176.000 0.076 0.000 0.984 502 Q CA 1.624 57.444 55.803 0.030 0.000 0.869 502 Q CB -0.375 28.387 28.738 0.041 0.000 0.906 502 Q HN 0.687 nan 8.270 nan 0.000 0.426 503 Q N -0.323 119.528 119.800 0.085 0.000 2.437 503 Q HA 0.002 4.343 4.340 0.003 0.000 0.210 503 Q C 1.605 177.724 176.000 0.199 0.000 0.972 503 Q CA 0.403 56.280 55.803 0.123 0.000 0.903 503 Q CB 0.214 29.041 28.738 0.148 0.000 0.967 503 Q HN 0.365 nan 8.270 nan 0.000 0.486 504 L N 0.266 121.608 121.223 0.199 0.000 2.607 504 L HA 0.212 4.554 4.340 0.003 0.000 0.228 504 L C 0.378 177.346 176.870 0.165 0.000 1.123 504 L CA -0.066 54.934 54.840 0.266 0.000 0.890 504 L CB 0.417 42.622 42.059 0.243 0.000 1.103 504 L HN 0.098 nan 8.230 nan 0.000 0.468 505 I N 0.917 121.582 120.570 0.157 0.000 2.304 505 I HA 0.255 4.427 4.170 0.003 0.000 0.291 505 I C 0.611 176.785 176.117 0.094 0.000 1.018 505 I CA -0.362 60.986 61.300 0.079 0.000 1.260 505 I CB 1.378 39.429 38.000 0.084 0.000 1.390 505 I HN -0.044 nan 8.210 nan 0.000 0.475 506 A N 8.088 130.872 122.820 -0.060 0.000 2.401 506 A HA 0.402 4.724 4.320 0.003 0.000 0.259 506 A C -0.031 177.694 177.584 0.236 0.000 1.103 506 A CA -0.486 51.582 52.037 0.052 0.000 0.789 506 A CB 0.317 19.176 19.000 -0.234 0.000 1.035 506 A HN 0.608 nan 8.150 nan 0.000 0.491 507 K N 1.954 122.512 120.400 0.263 0.000 2.138 507 K HA 0.350 4.672 4.320 0.003 0.000 0.263 507 K C -0.581 176.103 176.600 0.141 0.000 0.965 507 K CA -0.873 55.543 56.287 0.214 0.000 0.868 507 K CB 1.814 34.384 32.500 0.117 0.000 1.083 507 K HN 0.577 nan 8.250 nan 0.000 0.443 508 L N 2.081 123.292 121.223 -0.021 0.000 2.499 508 L HA -0.011 4.331 4.340 0.003 0.000 0.273 508 L C -0.178 176.552 176.870 -0.233 0.000 1.195 508 L CA 0.827 55.394 54.840 -0.456 0.000 0.882 508 L CB 0.034 41.926 42.059 -0.279 0.000 1.133 508 L HN 0.540 nan 8.230 nan 0.000 0.483 509 D N 4.881 125.123 120.400 -0.264 0.000 2.404 509 D HA 0.171 4.813 4.640 0.003 0.000 0.267 509 D C 0.805 177.043 176.300 -0.103 0.000 1.194 509 D CA -0.363 53.570 54.000 -0.112 0.000 0.910 509 D CB 0.642 41.412 40.800 -0.049 0.000 1.090 509 D HN 0.499 nan 8.370 nan 0.000 0.511 510 M N 1.197 120.744 119.600 -0.089 0.000 2.279 510 M HA -0.102 4.379 4.480 0.003 0.000 0.264 510 M C 1.160 177.434 176.300 -0.043 0.000 1.062 510 M CA 0.801 56.062 55.300 -0.066 0.000 1.099 510 M CB -0.607 31.961 32.600 -0.052 0.000 1.394 510 M HN 0.378 nan 8.290 nan 0.000 0.426 511 N N 0.410 119.087 118.700 -0.038 0.000 2.331 511 N HA -0.124 4.618 4.740 0.003 0.000 0.180 511 N C 1.122 176.614 175.510 -0.030 0.000 1.019 511 N CA 0.943 53.975 53.050 -0.030 0.000 0.881 511 N CB -0.356 38.115 38.487 -0.027 0.000 0.972 511 N HN 0.371 nan 8.380 nan 0.000 0.435 512 N N 0.419 119.101 118.700 -0.031 0.000 2.280 512 N HA 0.148 4.890 4.740 0.003 0.000 0.192 512 N C -0.319 175.184 175.510 -0.012 0.000 1.109 512 N CA -0.182 52.854 53.050 -0.024 0.000 0.855 512 N CB 0.294 38.769 38.487 -0.020 0.000 0.974 512 N HN 0.149 nan 8.380 nan 0.000 0.482 513 A N 0.125 122.935 122.820 -0.018 0.000 2.351 513 A HA 0.374 4.695 4.320 0.003 0.000 0.257 513 A C -0.174 177.408 177.584 -0.003 0.000 1.087 513 A CA -0.291 51.741 52.037 -0.009 0.000 0.798 513 A CB 0.193 19.179 19.000 -0.024 0.000 1.033 513 A HN 0.236 nan 8.150 nan 0.000 0.488 514 N N 1.754 120.458 118.700 0.007 0.000 2.457 514 N HA 0.410 5.151 4.740 0.003 0.000 0.250 514 N C -2.854 172.658 175.510 0.004 0.000 0.982 514 N CA -1.473 51.581 53.050 0.007 0.000 0.941 514 N CB 1.045 39.541 38.487 0.015 0.000 1.120 514 N HN 0.284 nan 8.380 nan 0.000 0.505 515 P HA 0.022 nan 4.420 nan 0.000 0.265 515 P C 0.424 177.725 177.300 0.001 0.000 1.187 515 P CA 0.135 63.234 63.100 -0.001 0.000 0.766 515 P CB 0.403 32.101 31.700 -0.003 0.000 0.820 516 M N -0.489 119.112 119.600 0.001 0.000 2.762 516 M HA -0.250 4.232 4.480 0.003 0.000 0.190 516 M C 0.241 176.544 176.300 0.004 0.000 0.586 516 M CA 1.345 56.646 55.300 0.002 0.000 0.620 516 M CB -2.186 30.415 32.600 0.001 0.000 2.269 516 M HN 0.501 nan 8.290 nan 0.000 0.563 517 D N -0.453 119.951 120.400 0.007 0.000 2.971 517 D HA 0.249 4.891 4.640 0.003 0.000 0.221 517 D C 0.144 176.453 176.300 0.016 0.000 1.406 517 D CA 1.617 55.624 54.000 0.012 0.000 1.328 517 D CB 0.810 41.619 40.800 0.014 0.000 1.369 517 D HN 0.601 nan 8.370 nan 0.000 0.364 518 C N 0.536 119.848 119.300 0.021 0.000 3.239 518 C HA 0.774 5.235 4.460 0.003 0.000 0.329 518 C C -0.106 174.902 174.990 0.031 0.000 1.252 518 C CA -1.286 57.752 59.018 0.032 0.000 1.323 518 C CB 0.289 28.059 27.740 0.049 0.000 1.663 518 C HN 0.303 nan 8.230 nan 0.000 0.487 519 L N 1.731 122.980 121.223 0.043 0.000 2.488 519 L HA 0.834 5.176 4.340 0.003 0.000 0.249 519 L C 0.696 177.598 176.870 0.054 0.000 1.151 519 L CA -0.024 54.829 54.840 0.021 0.000 0.806 519 L CB 1.013 43.082 42.059 0.016 0.000 1.261 519 L HN 1.117 nan 8.230 nan 0.000 0.484 520 A N -0.256 122.553 122.820 -0.019 0.000 2.549 520 A HA 0.737 5.059 4.320 0.003 0.000 0.297 520 A C -1.964 175.552 177.584 -0.113 0.000 1.061 520 A CA -0.348 51.714 52.037 0.042 0.000 0.690 520 A CB 1.219 20.239 19.000 0.033 0.000 1.287 520 A HN 0.464 nan 8.150 nan 0.000 0.402 521 Y N -0.104 120.277 120.300 0.135 0.000 2.512 521 Y HA 0.720 5.271 4.550 0.002 0.000 0.348 521 Y C 0.200 176.172 175.900 0.120 0.000 0.990 521 Y CA -0.520 57.661 58.100 0.135 0.000 1.033 521 Y CB 2.285 40.848 38.460 0.171 0.000 1.259 521 Y HN 0.785 nan 8.280 nan 0.000 0.461 522 R N 2.460 123.109 120.500 0.248 0.000 2.387 522 R HA 0.596 4.937 4.340 0.003 0.000 0.314 522 R C -2.321 174.139 176.300 0.266 0.000 0.958 522 R CA -0.536 55.676 56.100 0.186 0.000 0.846 522 R CB 0.520 30.883 30.300 0.105 0.000 1.147 522 R HN 0.534 nan 8.270 nan 0.000 0.447 523 F N 4.142 124.122 119.950 0.050 0.000 2.659 523 F HA 0.413 4.941 4.527 0.002 0.000 0.342 523 F C -1.378 174.458 175.800 0.060 0.000 1.168 523 F CA -1.069 56.938 58.000 0.012 0.000 1.003 523 F CB 1.342 40.298 39.000 -0.074 0.000 1.267 523 F HN 0.558 nan 8.300 nan 0.000 0.463 524 D N 6.362 126.568 120.400 -0.324 0.000 2.175 524 D HA 0.506 5.148 4.640 0.003 0.000 0.248 524 D C -0.288 175.684 176.300 -0.546 0.000 1.047 524 D CA 0.130 53.955 54.000 -0.292 0.000 0.883 524 D CB 2.355 43.065 40.800 -0.149 0.000 1.180 524 D HN 0.398 nan 8.370 nan 0.000 0.438 525 I N 1.075 121.423 120.570 -0.371 0.000 2.433 525 I HA 0.273 4.444 4.170 0.003 0.000 0.292 525 I C -0.478 175.544 176.117 -0.159 0.000 1.001 525 I CA -0.980 60.114 61.300 -0.345 0.000 1.119 525 I CB 2.151 39.974 38.000 -0.294 0.000 1.289 525 I HN -0.085 nan 8.210 nan 0.000 0.438 526 V N 6.846 126.692 119.914 -0.114 0.000 2.384 526 V HA 0.445 4.566 4.120 0.003 0.000 0.287 526 V C 0.112 176.201 176.094 -0.008 0.000 1.020 526 V CA -0.530 61.737 62.300 -0.056 0.000 0.850 526 V CB 1.420 33.207 31.823 -0.060 0.000 0.987 526 V HN 0.482 nan 8.190 nan 0.000 0.436 527 L N 3.998 125.228 121.223 0.012 0.000 2.358 527 L HA 0.602 4.944 4.340 0.003 0.000 0.268 527 L C 0.701 177.608 176.870 0.061 0.000 1.032 527 L CA -1.015 53.854 54.840 0.047 0.000 0.805 527 L CB 1.162 43.254 42.059 0.056 0.000 1.253 527 L HN 0.552 nan 8.230 nan 0.000 0.452 528 R N 0.550 121.103 120.500 0.088 0.000 2.566 528 R HA 0.043 4.385 4.340 0.003 0.000 0.273 528 R C 0.338 176.760 176.300 0.203 0.000 0.981 528 R CA 0.035 56.210 56.100 0.125 0.000 1.091 528 R CB -0.050 30.346 30.300 0.159 0.000 0.924 528 R HN 0.806 nan 8.270 nan 0.000 0.411 529 G N 1.946 110.796 108.800 0.083 0.000 2.380 529 G HA2 -0.016 3.946 3.960 0.003 0.000 0.242 529 G HA3 -0.016 3.946 3.960 0.003 0.000 0.242 529 G C -0.545 174.539 174.900 0.308 0.000 1.298 529 G CA -0.338 44.814 45.100 0.087 0.000 0.878 529 G HN 0.586 nan 8.290 nan 0.000 0.542 530 Q N 1.248 121.237 119.800 0.315 0.000 2.293 530 Q HA 0.584 4.925 4.340 0.003 0.000 0.261 530 Q C 0.067 175.986 176.000 -0.135 0.000 0.960 530 Q CA -0.940 54.785 55.803 -0.129 0.000 0.882 530 Q CB 1.102 29.753 28.738 -0.146 0.000 1.275 530 Q HN 0.774 nan 8.270 nan 0.000 0.445 531 R N 0.165 120.492 120.500 -0.289 0.000 2.808 531 R HA 0.742 5.083 4.340 0.003 0.000 0.272 531 R C -1.179 174.939 176.300 -0.304 0.000 0.995 531 R CA -0.820 55.101 56.100 -0.297 0.000 0.917 531 R CB 0.757 30.926 30.300 -0.219 0.000 1.217 531 R HN 0.434 nan 8.270 nan 0.000 0.471 532 K N 0.492 120.736 120.400 -0.259 0.000 2.138 532 K HA 0.295 4.617 4.320 0.003 0.000 0.251 532 K C 0.316 176.746 176.600 -0.284 0.000 1.015 532 K CA 0.061 56.212 56.287 -0.226 0.000 0.917 532 K CB 0.094 32.494 32.500 -0.166 0.000 1.021 532 K HN 0.784 nan 8.250 nan 0.000 0.485 533 T N -0.587 113.825 114.554 -0.237 0.000 2.813 533 T HA 0.517 4.869 4.350 0.003 0.000 0.297 533 T C 0.005 174.565 174.700 -0.233 0.000 1.036 533 T CA 0.189 62.135 62.100 -0.257 0.000 1.044 533 T CB 0.214 69.000 68.868 -0.136 0.000 0.993 533 T HN 1.193 nan 8.240 nan 0.000 0.535 534 H N -1.542 117.477 119.070 -0.086 0.000 3.085 534 H HA 0.411 4.968 4.556 0.002 0.000 0.356 534 H C -0.525 174.770 175.328 -0.055 0.000 1.178 534 H CA -2.545 53.372 56.048 -0.217 0.000 1.214 534 H CB -0.449 29.177 29.762 -0.227 0.000 1.881 534 H HN 0.578 nan 8.280 nan 0.000 0.538 535 F N -0.742 119.308 119.950 0.166 0.000 3.097 535 F HA -0.262 4.267 4.527 0.002 0.000 0.278 535 F C 0.580 176.428 175.800 0.079 0.000 0.917 535 F CA 1.246 59.296 58.000 0.084 0.000 0.962 535 F CB -1.702 37.319 39.000 0.036 0.000 0.964 535 F HN 0.721 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.286 120.200 0.143 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.461 56.400 0.101 0.000 0.976 536 E CB 0.000 29.730 29.700 0.050 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440