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 3pci_1_N 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 0.000 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 -0.135 122.685 122.820 -0.001 0.000 2.386 302 A HA 0.608 4.929 4.320 0.001 0.000 0.248 302 A C 0.186 177.774 177.584 0.008 0.000 1.082 302 A CA 0.750 52.790 52.037 0.004 0.000 0.789 302 A CB -0.261 18.740 19.000 0.002 0.000 1.025 302 A HN 0.837 nan 8.150 nan 0.000 0.490 303 Q N 0.497 120.305 119.800 0.013 0.000 2.377 303 Q HA 0.522 4.863 4.340 0.001 0.000 0.271 303 Q C -0.855 175.156 176.000 0.019 0.000 1.077 303 Q CA -0.345 55.465 55.803 0.011 0.000 0.820 303 Q CB 1.252 29.992 28.738 0.003 0.000 1.347 303 Q HN 0.868 nan 8.270 nan 0.000 0.444 304 D N 0.674 121.083 120.400 0.015 0.000 2.470 304 D HA 0.173 4.814 4.640 0.001 0.000 0.226 304 D C 0.199 176.499 176.300 -0.001 0.000 1.196 304 D CA 0.195 54.207 54.000 0.020 0.000 0.979 304 D CB 0.124 40.935 40.800 0.018 0.000 1.059 304 D HN 0.640 nan 8.370 nan 0.000 0.515 305 N N 0.535 119.231 118.700 -0.007 0.000 2.166 305 N HA 0.110 4.851 4.740 0.001 0.000 0.213 305 N C -0.400 175.059 175.510 -0.085 0.000 1.222 305 N CA -0.449 52.575 53.050 -0.042 0.000 0.900 305 N CB 0.787 39.251 38.487 -0.038 0.000 1.055 305 N HN 0.010 nan 8.380 nan 0.000 0.515 306 S N -0.086 115.563 115.700 -0.085 0.000 2.648 306 S HA 0.635 5.106 4.470 0.001 0.000 0.305 306 S C -0.834 173.642 174.600 -0.206 0.000 1.094 306 S CA -0.819 57.246 58.200 -0.223 0.000 0.983 306 S CB 1.729 64.719 63.200 -0.350 0.000 1.101 306 S HN 0.053 nan 8.310 nan 0.000 0.514 307 R N 0.649 120.931 120.500 -0.363 0.000 2.686 307 R HA 0.531 4.872 4.340 0.001 0.000 0.283 307 R C -1.784 174.284 176.300 -0.386 0.000 0.978 307 R CA -0.435 55.542 56.100 -0.204 0.000 0.897 307 R CB 1.081 31.298 30.300 -0.137 0.000 1.192 307 R HN 0.523 nan 8.270 nan 0.000 0.457 308 F N 0.402 120.370 119.950 0.031 0.000 2.469 308 F HA 0.343 4.870 4.527 0.001 0.000 0.332 308 F C 0.680 176.511 175.800 0.051 0.000 1.103 308 F CA -1.071 56.960 58.000 0.052 0.000 0.979 308 F CB 1.567 40.594 39.000 0.046 0.000 1.137 308 F HN 0.011 nan 8.300 nan 0.000 0.463 309 V N 5.000 125.036 119.914 0.203 0.000 2.557 309 V HA -0.071 4.050 4.120 0.001 0.000 0.301 309 V C 0.594 176.756 176.094 0.112 0.000 1.026 309 V CA -0.280 62.085 62.300 0.109 0.000 1.137 309 V CB -0.291 31.546 31.823 0.023 0.000 0.917 309 V HN 0.347 nan 8.190 nan 0.000 0.484 310 I N 5.679 126.300 120.570 0.085 0.000 2.845 310 I HA 0.025 4.196 4.170 0.001 0.000 0.296 310 I C 1.174 177.338 176.117 0.077 0.000 1.216 310 I CA 0.505 61.852 61.300 0.079 0.000 1.438 310 I CB -0.404 37.633 38.000 0.063 0.000 1.342 310 I HN 0.634 nan 8.210 nan 0.000 0.577 311 R N 3.505 124.063 120.500 0.095 0.000 2.643 311 R HA 0.032 4.373 4.340 0.001 0.000 0.270 311 R C -0.096 176.291 176.300 0.146 0.000 1.061 311 R CA -0.342 55.843 56.100 0.141 0.000 1.107 311 R CB 0.372 30.758 30.300 0.143 0.000 0.999 311 R HN 0.467 nan 8.270 nan 0.000 0.460 312 D N 2.013 122.528 120.400 0.191 0.000 2.467 312 D HA 0.083 4.724 4.640 0.001 0.000 0.220 312 D C 0.373 176.855 176.300 0.302 0.000 1.103 312 D CA -0.245 53.859 54.000 0.172 0.000 0.886 312 D CB 0.585 41.436 40.800 0.086 0.000 1.025 312 D HN 0.338 nan 8.370 nan 0.000 0.514 313 R N 2.309 122.947 120.500 0.231 0.000 2.339 313 R HA 0.080 4.421 4.340 0.001 0.000 0.199 313 R C 0.938 177.354 176.300 0.192 0.000 1.018 313 R CA 0.251 56.483 56.100 0.222 0.000 1.036 313 R CB 0.251 30.632 30.300 0.135 0.000 0.899 313 R HN 0.354 nan 8.270 nan 0.000 0.473 314 N N -0.534 118.280 118.700 0.190 0.000 2.356 314 N HA -0.088 4.653 4.740 0.001 0.000 0.178 314 N C 0.895 176.523 175.510 0.197 0.000 1.075 314 N CA 0.364 53.508 53.050 0.158 0.000 0.889 314 N CB 0.255 38.820 38.487 0.129 0.000 0.999 314 N HN 0.402 nan 8.380 nan 0.000 0.464 315 W N 1.951 123.255 121.300 0.006 0.000 2.526 315 W HA 0.024 4.684 4.660 -0.001 0.000 0.294 315 W C 0.415 176.871 176.519 -0.104 0.000 1.181 315 W CA 0.679 57.977 57.345 -0.079 0.000 1.373 315 W CB -0.158 29.215 29.460 -0.145 0.000 1.112 315 W HN -0.025 nan 8.180 nan 0.000 0.545 316 H N 1.689 120.849 119.070 0.151 0.000 2.679 316 H HA 0.100 4.657 4.556 0.002 0.000 0.369 316 H C -1.771 173.560 175.328 0.004 0.000 1.178 316 H CA -0.848 55.228 56.048 0.046 0.000 1.419 316 H CB 0.042 29.866 29.762 0.105 0.000 1.458 316 H HN -0.110 nan 8.280 nan 0.000 0.605 317 P HA 0.014 nan 4.420 nan 0.000 0.271 317 P C 0.004 177.364 177.300 0.100 0.000 1.216 317 P CA -0.363 62.782 63.100 0.075 0.000 0.776 317 P CB 1.068 32.810 31.700 0.070 0.000 0.881 318 K N 1.614 122.060 120.400 0.078 0.000 2.138 318 K HA 0.274 4.595 4.320 0.001 0.000 0.251 318 K C 1.542 178.184 176.600 0.070 0.000 1.015 318 K CA -0.295 56.034 56.287 0.071 0.000 0.917 318 K CB 0.135 32.669 32.500 0.057 0.000 1.021 318 K HN 0.452 nan 8.250 nan 0.000 0.485 319 A N 1.206 124.059 122.820 0.055 0.000 1.873 319 A HA -0.097 4.224 4.320 0.001 0.000 0.215 319 A C 0.788 178.395 177.584 0.039 0.000 1.186 319 A CA 0.994 53.058 52.037 0.045 0.000 0.616 319 A CB -0.217 18.801 19.000 0.030 0.000 0.823 319 A HN 0.435 nan 8.150 nan 0.000 0.442 320 L N 1.898 123.141 121.223 0.034 0.000 2.268 320 L HA 0.469 4.810 4.340 0.001 0.000 0.289 320 L C -0.187 176.708 176.870 0.041 0.000 1.064 320 L CA 0.682 55.537 54.840 0.025 0.000 0.824 320 L CB 0.760 42.828 42.059 0.015 0.000 1.202 320 L HN 0.241 nan 8.230 nan 0.000 0.433 321 T N 2.635 117.222 114.554 0.055 0.000 3.133 321 T HA 0.408 4.758 4.350 0.001 0.000 0.368 321 T C -2.040 172.714 174.700 0.089 0.000 1.190 321 T CA -1.449 60.701 62.100 0.084 0.000 1.282 321 T CB 0.973 69.920 68.868 0.131 0.000 1.042 321 T HN 0.368 nan 8.240 nan 0.000 0.536 322 P HA -0.131 nan 4.420 nan 0.000 0.217 322 P C 1.050 178.388 177.300 0.062 0.000 1.151 322 P CA 1.162 64.286 63.100 0.039 0.000 0.849 322 P CB 0.132 31.844 31.700 0.021 0.000 0.787 323 D N -2.473 117.978 120.400 0.086 0.000 2.218 323 D HA -0.151 4.490 4.640 0.001 0.000 0.204 323 D C 0.569 176.978 176.300 0.182 0.000 0.976 323 D CA 0.914 54.971 54.000 0.096 0.000 0.853 323 D CB -0.636 40.210 40.800 0.077 0.000 0.939 323 D HN 0.228 nan 8.370 nan 0.000 0.481 324 Y N 2.355 122.697 120.300 0.070 0.000 2.751 324 Y HA 0.185 4.736 4.550 0.002 0.000 0.333 324 Y C 1.049 177.002 175.900 0.088 0.000 1.122 324 Y CA -1.163 57.019 58.100 0.137 0.000 1.367 324 Y CB -0.422 38.128 38.460 0.150 0.000 1.242 324 Y HN -0.239 nan 8.280 nan 0.000 0.505 325 K N 1.325 121.800 120.400 0.125 0.000 2.071 325 K HA -0.240 4.081 4.320 0.001 0.000 0.217 325 K C 1.558 178.068 176.600 -0.150 0.000 1.054 325 K CA 2.611 58.880 56.287 -0.030 0.000 0.937 325 K CB -0.260 32.223 32.500 -0.029 0.000 0.719 325 K HN 0.534 nan 8.250 nan 0.000 0.454 326 T N 0.802 115.198 114.554 -0.263 0.000 2.897 326 T HA -0.141 4.209 4.350 0.001 0.000 0.271 326 T C 2.007 176.490 174.700 -0.363 0.000 1.084 326 T CA 1.516 63.440 62.100 -0.294 0.000 1.123 326 T CB -0.313 68.410 68.868 -0.240 0.000 0.865 326 T HN 0.429 nan 8.240 nan 0.000 0.496 327 S N 1.045 116.437 115.700 -0.514 0.000 2.447 327 S HA -0.008 4.463 4.470 0.001 0.000 0.233 327 S C 1.950 176.467 174.600 -0.139 0.000 1.006 327 S CA 0.340 58.358 58.200 -0.303 0.000 0.957 327 S CB -0.720 62.345 63.200 -0.224 0.000 0.773 327 S HN 0.520 nan 8.310 nan 0.000 0.507 328 I N 2.165 122.665 120.570 -0.118 0.000 2.113 328 I HA -0.129 4.042 4.170 0.001 0.000 0.238 328 I C 3.013 179.098 176.117 -0.053 0.000 1.070 328 I CA 1.506 62.769 61.300 -0.063 0.000 1.332 328 I CB -0.581 37.391 38.000 -0.048 0.000 1.044 328 I HN 0.451 nan 8.210 nan 0.000 0.402 329 A N 0.078 122.862 122.820 -0.060 0.000 2.119 329 A HA 0.004 4.325 4.320 0.001 0.000 0.216 329 A C 1.976 179.533 177.584 -0.044 0.000 1.152 329 A CA 0.744 52.754 52.037 -0.045 0.000 0.708 329 A CB -0.329 18.646 19.000 -0.042 0.000 0.805 329 A HN 0.331 nan 8.150 nan 0.000 0.460 330 R N 0.465 120.928 120.500 -0.062 0.000 2.609 330 R HA 0.177 4.518 4.340 0.001 0.000 0.326 330 R C -0.627 175.651 176.300 -0.035 0.000 1.090 330 R CA 0.341 56.412 56.100 -0.049 0.000 1.072 330 R CB 0.374 30.637 30.300 -0.062 0.000 1.330 330 R HN 0.500 nan 8.270 nan 0.000 0.572 331 S N -0.225 115.458 115.700 -0.028 0.000 2.513 331 S HA 0.625 5.095 4.470 0.001 0.000 0.299 331 S C -2.531 172.065 174.600 -0.007 0.000 1.087 331 S CA -1.728 56.465 58.200 -0.012 0.000 1.012 331 S CB 2.138 65.333 63.200 -0.009 0.000 1.044 331 S HN -0.126 nan 8.310 nan 0.000 0.485 332 P HA 0.458 nan 4.420 nan 0.000 0.274 332 P C 0.261 177.563 177.300 0.003 0.000 1.246 332 P CA -0.702 62.399 63.100 0.002 0.000 0.795 332 P CB 0.570 32.273 31.700 0.006 0.000 1.006 333 R N -0.879 119.623 120.500 0.003 0.000 2.369 333 R HA 0.166 4.506 4.340 0.001 0.000 0.210 333 R C 0.420 176.724 176.300 0.007 0.000 0.881 333 R CA 0.354 56.457 56.100 0.004 0.000 1.031 333 R CB 0.189 30.490 30.300 0.002 0.000 1.184 333 R HN 0.553 nan 8.270 nan 0.000 0.581 334 Q N 0.555 120.359 119.800 0.007 0.000 2.260 334 Q HA 0.463 4.804 4.340 0.001 0.000 0.238 334 Q C -0.280 175.727 176.000 0.011 0.000 0.948 334 Q CA -0.323 55.485 55.803 0.009 0.000 0.895 334 Q CB 1.284 30.026 28.738 0.008 0.000 1.218 334 Q HN 0.051 nan 8.270 nan 0.000 0.470 335 A N 1.836 124.664 122.820 0.013 0.000 2.407 335 A HA 0.342 4.663 4.320 0.001 0.000 0.248 335 A C 0.118 177.711 177.584 0.016 0.000 1.082 335 A CA -0.435 51.611 52.037 0.016 0.000 0.785 335 A CB 0.078 19.089 19.000 0.017 0.000 1.020 335 A HN 0.670 nan 8.150 nan 0.000 0.489 336 L N 1.684 122.917 121.223 0.018 0.000 2.461 336 L HA 0.162 4.503 4.340 0.001 0.000 0.272 336 L C -0.180 176.700 176.870 0.018 0.000 1.197 336 L CA -0.323 54.527 54.840 0.017 0.000 0.836 336 L CB 0.513 42.584 42.059 0.019 0.000 1.105 336 L HN 0.405 nan 8.230 nan 0.000 0.477 337 V N 2.203 122.127 119.914 0.016 0.000 2.383 337 V HA 0.144 4.265 4.120 0.001 0.000 0.275 337 V C 0.336 176.441 176.094 0.019 0.000 1.036 337 V CA -0.355 61.955 62.300 0.017 0.000 0.889 337 V CB 1.363 33.195 31.823 0.014 0.000 0.985 337 V HN 0.781 nan 8.190 nan 0.000 0.459 338 S N 6.517 122.230 115.700 0.022 0.000 2.528 338 S HA 0.595 5.066 4.470 0.001 0.000 0.277 338 S C -0.098 174.517 174.600 0.025 0.000 1.297 338 S CA -0.269 57.947 58.200 0.025 0.000 1.052 338 S CB 0.321 63.538 63.200 0.028 0.000 0.917 338 S HN 0.684 nan 8.310 nan 0.000 0.492 339 I N 0.418 121.004 120.570 0.027 0.000 2.828 339 I HA 0.707 4.878 4.170 0.001 0.000 0.302 339 I C -2.723 173.414 176.117 0.033 0.000 1.101 339 I CA -2.802 58.514 61.300 0.027 0.000 1.031 339 I CB 1.224 39.238 38.000 0.023 0.000 1.231 339 I HN 0.309 nan 8.210 nan 0.000 0.427 340 P HA 0.259 nan 4.420 nan 0.000 0.272 340 P C -1.184 176.141 177.300 0.042 0.000 1.223 340 P CA -0.244 62.878 63.100 0.037 0.000 0.784 340 P CB 0.501 32.221 31.700 0.033 0.000 0.923 341 Q N 0.438 120.269 119.800 0.052 0.000 2.327 341 Q HA 0.450 4.791 4.340 0.001 0.000 0.254 341 Q C 0.220 176.251 176.000 0.052 0.000 0.952 341 Q CA -0.122 55.720 55.803 0.064 0.000 0.884 341 Q CB 0.884 29.680 28.738 0.098 0.000 1.224 341 Q HN 0.637 nan 8.270 nan 0.000 0.422 342 S N 0.841 116.571 115.700 0.051 0.000 2.732 342 S HA 0.371 4.842 4.470 0.001 0.000 0.293 342 S C 0.569 175.196 174.600 0.045 0.000 1.159 342 S CA -0.894 57.330 58.200 0.040 0.000 0.847 342 S CB 0.558 63.776 63.200 0.029 0.000 1.169 342 S HN 0.769 nan 8.310 nan 0.000 0.501 343 I N 1.354 121.945 120.570 0.035 0.000 2.335 343 I HA -0.167 4.004 4.170 0.001 0.000 0.251 343 I C 2.068 178.203 176.117 0.031 0.000 1.129 343 I CA 1.652 62.973 61.300 0.035 0.000 1.402 343 I CB -0.351 37.663 38.000 0.023 0.000 1.069 343 I HN 0.740 nan 8.210 nan 0.000 0.424 344 S N 0.592 116.306 115.700 0.024 0.000 2.356 344 S HA -0.206 4.265 4.470 0.001 0.000 0.223 344 S C 1.700 176.309 174.600 0.015 0.000 1.032 344 S CA 1.860 60.070 58.200 0.017 0.000 1.005 344 S CB -0.210 62.998 63.200 0.014 0.000 0.867 344 S HN 0.534 nan 8.310 nan 0.000 0.449 345 E N 0.354 120.568 120.200 0.024 0.000 2.250 345 E HA 0.011 4.362 4.350 0.001 0.000 0.192 345 E C 2.103 178.713 176.600 0.017 0.000 0.986 345 E CA 1.104 57.513 56.400 0.015 0.000 0.849 345 E CB -0.341 29.375 29.700 0.025 0.000 0.797 345 E HN 0.638 nan 8.360 nan 0.000 0.482 346 T N -1.707 112.896 114.554 0.081 0.000 3.129 346 T HA 0.070 4.421 4.350 0.001 0.000 0.251 346 T C 0.808 175.601 174.700 0.156 0.000 1.117 346 T CA 0.288 62.502 62.100 0.190 0.000 1.034 346 T CB -0.451 68.580 68.868 0.271 0.000 0.968 346 T HN 0.141 nan 8.240 nan 0.000 0.526 347 T N -1.939 112.650 114.554 0.058 0.000 2.940 347 T HA 0.802 5.152 4.350 0.001 0.000 0.288 347 T C -0.009 174.685 174.700 -0.010 0.000 1.045 347 T CA -0.467 61.654 62.100 0.034 0.000 1.018 347 T CB 1.937 70.820 68.868 0.025 0.000 1.151 347 T HN 0.530 nan 8.240 nan 0.000 0.529 348 G N 0.566 109.352 108.800 -0.022 0.000 2.523 348 G HA2 0.636 4.596 3.960 0.001 0.000 0.291 348 G HA3 0.636 4.596 3.960 0.001 0.000 0.291 348 G C -3.157 171.685 174.900 -0.098 0.000 1.450 348 G CA -1.124 43.948 45.100 -0.045 0.000 0.790 348 G HN 0.798 nan 8.290 nan 0.000 0.496 349 P HA 0.255 nan 4.420 nan 0.000 0.275 349 P C -1.070 175.911 177.300 -0.532 0.000 1.228 349 P CA -0.493 62.362 63.100 -0.409 0.000 0.786 349 P CB 1.319 32.644 31.700 -0.625 0.000 0.927 350 N N 1.870 120.266 118.700 -0.506 0.000 2.417 350 N HA 0.173 4.914 4.740 0.001 0.000 0.274 350 N C -0.538 174.698 175.510 -0.457 0.000 0.987 350 N CA -0.441 52.405 53.050 -0.340 0.000 0.912 350 N CB 0.454 38.851 38.487 -0.150 0.000 1.177 350 N HN 0.145 nan 8.380 nan 0.000 0.490 351 F N 1.513 121.485 119.950 0.038 0.000 2.660 351 F HA 0.224 4.752 4.527 0.001 0.000 0.302 351 F C 2.169 178.010 175.800 0.067 0.000 1.103 351 F CA -0.250 57.788 58.000 0.062 0.000 1.340 351 F CB 0.055 39.134 39.000 0.132 0.000 1.048 351 F HN 0.437 nan 8.300 nan 0.000 0.551 352 S N -0.335 115.383 115.700 0.030 0.000 2.380 352 S HA -0.273 4.198 4.470 0.001 0.000 0.229 352 S C 1.327 175.816 174.600 -0.185 0.000 1.043 352 S CA 1.822 59.938 58.200 -0.140 0.000 1.038 352 S CB -0.491 62.425 63.200 -0.473 0.000 0.872 352 S HN 0.580 nan 8.310 nan 0.000 0.456 353 H N -0.611 118.534 119.070 0.126 0.000 2.524 353 H HA 0.372 4.929 4.556 0.002 0.000 0.280 353 H C -0.019 175.329 175.328 0.034 0.000 1.018 353 H CA -0.611 55.485 56.048 0.079 0.000 1.165 353 H CB 0.037 29.823 29.762 0.038 0.000 1.411 353 H HN 0.164 nan 8.280 nan 0.000 0.569 354 L N 1.241 122.494 121.223 0.050 0.000 2.439 354 L HA 0.259 4.600 4.340 0.001 0.000 0.269 354 L C 0.959 177.658 176.870 -0.286 0.000 1.179 354 L CA 0.006 54.729 54.840 -0.195 0.000 0.828 354 L CB 0.690 42.503 42.059 -0.410 0.000 1.106 354 L HN 0.212 nan 8.230 nan 0.000 0.467 355 G N 4.256 112.917 108.800 -0.232 0.000 2.639 355 G HA2 0.307 4.268 3.960 0.001 0.000 0.312 355 G HA3 0.307 4.268 3.960 0.001 0.000 0.312 355 G C -0.654 174.156 174.900 -0.149 0.000 0.911 355 G CA -0.377 44.660 45.100 -0.106 0.000 1.410 355 G HN 0.394 nan 8.290 nan 0.000 0.469 356 F N 1.733 121.710 119.950 0.046 0.000 2.456 356 F HA 0.429 4.957 4.527 0.002 0.000 0.358 356 F C 1.373 177.192 175.800 0.031 0.000 1.095 356 F CA -0.178 57.847 58.000 0.043 0.000 1.216 356 F CB 1.276 40.302 39.000 0.043 0.000 1.125 356 F HN 0.457 nan 8.300 nan 0.000 0.549 357 G N 1.070 109.996 108.800 0.210 0.000 2.634 357 G HA2 0.382 4.343 3.960 0.001 0.000 0.255 357 G HA3 0.382 4.343 3.960 0.001 0.000 0.255 357 G C 0.797 175.755 174.900 0.097 0.000 1.205 357 G CA -0.177 44.987 45.100 0.108 0.000 0.884 357 G HN 0.888 nan 8.290 nan 0.000 0.549 358 A N -0.206 122.586 122.820 -0.046 0.000 1.933 358 A HA -0.067 4.254 4.320 0.001 0.000 0.218 358 A C 1.621 179.076 177.584 -0.215 0.000 1.175 358 A CA 1.369 53.284 52.037 -0.202 0.000 0.628 358 A CB -0.366 18.354 19.000 -0.466 0.000 0.814 358 A HN 0.636 nan 8.150 nan 0.000 0.444 359 H N -0.744 118.417 119.070 0.153 0.000 2.487 359 H HA 0.150 4.707 4.556 0.001 0.000 0.290 359 H C 0.332 175.726 175.328 0.110 0.000 1.081 359 H CA -0.081 56.019 56.048 0.087 0.000 1.116 359 H CB -0.016 29.766 29.762 0.033 0.000 1.560 359 H HN 0.413 nan 8.280 nan 0.000 0.548 360 D N 0.500 121.083 120.400 0.306 0.000 2.158 360 D HA -0.173 4.468 4.640 0.001 0.000 0.197 360 D C 1.806 178.315 176.300 0.348 0.000 0.995 360 D CA 1.519 55.708 54.000 0.314 0.000 0.846 360 D CB -0.104 40.911 40.800 0.359 0.000 0.941 360 D HN 0.762 nan 8.370 nan 0.000 0.456 361 H N -2.471 116.745 119.070 0.243 0.000 2.551 361 H HA 0.266 4.822 4.556 0.001 0.000 0.271 361 H C -0.363 175.174 175.328 0.349 0.000 0.984 361 H CA -0.297 55.959 56.048 0.347 0.000 1.164 361 H CB 0.299 30.095 29.762 0.058 0.000 1.437 361 H HN -0.195 nan 8.280 nan 0.000 0.550 362 D N 1.046 121.268 120.400 -0.297 0.000 2.462 362 D HA 0.090 4.731 4.640 0.001 0.000 0.249 362 D C 0.419 176.714 176.300 -0.008 0.000 1.117 362 D CA -0.608 53.281 54.000 -0.186 0.000 0.900 362 D CB 0.867 41.489 40.800 -0.296 0.000 1.039 362 D HN 0.209 nan 8.370 nan 0.000 0.516 363 L N 2.979 124.237 121.223 0.057 0.000 2.456 363 L HA -0.046 4.295 4.340 0.001 0.000 0.224 363 L C 1.956 178.896 176.870 0.116 0.000 1.148 363 L CA 0.574 55.442 54.840 0.047 0.000 0.825 363 L CB -0.299 41.784 42.059 0.041 0.000 0.937 363 L HN 0.432 nan 8.230 nan 0.000 0.450 364 L N -1.409 119.877 121.223 0.106 0.000 2.240 364 L HA -0.030 4.311 4.340 0.001 0.000 0.211 364 L C 1.785 178.680 176.870 0.042 0.000 1.106 364 L CA 1.617 56.518 54.840 0.102 0.000 0.793 364 L CB -0.169 41.929 42.059 0.065 0.000 0.927 364 L HN 0.220 nan 8.230 nan 0.000 0.446 365 L N -1.394 119.813 121.223 -0.027 0.000 2.878 365 L HA 0.174 4.515 4.340 0.001 0.000 0.253 365 L C 1.416 178.279 176.870 -0.012 0.000 1.135 365 L CA 0.061 54.847 54.840 -0.090 0.000 0.943 365 L CB -0.231 41.610 42.059 -0.363 0.000 1.307 365 L HN 0.222 nan 8.230 nan 0.000 0.545 366 N N 0.591 119.322 118.700 0.052 0.000 2.571 366 N HA -0.102 4.638 4.740 0.001 0.000 0.189 366 N C 0.248 175.830 175.510 0.120 0.000 1.154 366 N CA 0.362 53.477 53.050 0.109 0.000 0.907 366 N CB -0.052 38.510 38.487 0.125 0.000 0.977 366 N HN 0.251 nan 8.380 nan 0.000 0.449 372 L N 1.573 122.826 121.223 0.049 0.000 2.334 372 L HA 0.671 5.012 4.340 0.001 0.000 0.275 372 L C -1.744 175.168 176.870 0.071 0.000 1.036 372 L CA -2.294 52.581 54.840 0.058 0.000 0.807 372 L CB 1.265 43.344 42.059 0.033 0.000 1.231 372 L HN 0.348 nan 8.230 nan 0.000 0.438 373 P HA 0.230 nan 4.420 nan 0.000 0.274 373 P C -0.487 176.808 177.300 -0.008 0.000 1.231 373 P CA -0.179 62.964 63.100 0.073 0.000 0.790 373 P CB 0.708 32.484 31.700 0.125 0.000 0.951 374 I N 1.001 121.543 120.570 -0.046 0.000 2.428 374 I HA 0.577 4.748 4.170 0.001 0.000 0.289 374 I C 1.082 177.124 176.117 -0.124 0.000 1.019 374 I CA 0.634 61.895 61.300 -0.065 0.000 1.351 374 I CB 0.648 38.619 38.000 -0.050 0.000 1.412 374 I HN 0.645 nan 8.210 nan 0.000 0.513 375 G N 4.759 113.495 108.800 -0.108 0.000 2.361 375 G HA2 -0.019 3.942 3.960 0.001 0.000 0.331 375 G HA3 -0.019 3.942 3.960 0.001 0.000 0.331 375 G C -1.370 173.467 174.900 -0.105 0.000 1.324 375 G CA -0.994 44.023 45.100 -0.138 0.000 0.984 375 G HN 0.559 nan 8.290 nan 0.000 0.586 376 E N 0.793 120.924 120.200 -0.115 0.000 2.166 376 E HA 0.314 4.665 4.350 0.001 0.000 0.279 376 E C 0.427 176.999 176.600 -0.046 0.000 1.095 376 E CA -0.119 56.237 56.400 -0.073 0.000 0.888 376 E CB 0.710 30.362 29.700 -0.080 0.000 1.041 376 E HN 0.386 nan 8.360 nan 0.000 0.414 377 R N 3.544 124.038 120.500 -0.011 0.000 2.401 377 R HA 0.289 4.629 4.340 0.001 0.000 0.299 377 R C 0.281 176.618 176.300 0.062 0.000 1.064 377 R CA 0.189 56.303 56.100 0.024 0.000 1.000 377 R CB -0.012 30.303 30.300 0.026 0.000 0.973 377 R HN 0.561 nan 8.270 nan 0.000 0.438 378 I N -0.813 119.816 120.570 0.099 0.000 3.006 378 I HA 0.530 4.701 4.170 0.001 0.000 0.306 378 I C -0.939 175.297 176.117 0.199 0.000 1.250 378 I CA -1.244 60.158 61.300 0.171 0.000 0.996 378 I CB 2.147 40.302 38.000 0.259 0.000 1.261 378 I HN 0.410 nan 8.210 nan 0.000 0.442 379 I N 3.919 124.624 120.570 0.226 0.000 2.404 379 I HA 0.490 4.661 4.170 0.001 0.000 0.293 379 I C -0.809 175.500 176.117 0.320 0.000 0.992 379 I CA -1.088 60.354 61.300 0.237 0.000 1.149 379 I CB 2.101 40.198 38.000 0.162 0.000 1.315 379 I HN 0.312 nan 8.210 nan 0.000 0.446 380 V N 5.747 125.892 119.914 0.385 0.000 2.378 380 V HA 0.788 4.909 4.120 0.001 0.000 0.288 380 V C -0.006 176.353 176.094 0.441 0.000 1.016 380 V CA -0.336 62.250 62.300 0.476 0.000 0.840 380 V CB 1.184 33.346 31.823 0.565 0.000 0.994 380 V HN 0.857 nan 8.190 nan 0.000 0.431 381 A N 3.470 126.428 122.820 0.230 0.000 2.566 381 A HA 1.087 5.408 4.320 0.001 0.000 0.292 381 A C -0.056 177.365 177.584 -0.271 0.000 1.112 381 A CA -0.088 51.858 52.037 -0.152 0.000 0.707 381 A CB 2.249 21.214 19.000 -0.058 0.000 1.302 381 A HN 1.561 nan 8.150 nan 0.000 0.409 382 G N -0.459 107.955 108.800 -0.643 0.000 2.325 382 G HA2 0.532 4.493 3.960 0.001 0.000 0.295 382 G HA3 0.532 4.493 3.960 0.001 0.000 0.295 382 G C -1.527 173.227 174.900 -0.243 0.000 1.274 382 G CA -0.505 44.435 45.100 -0.266 0.000 0.857 382 G HN 0.859 nan 8.290 nan 0.000 0.499 383 R N -0.921 119.510 120.500 -0.115 0.000 2.744 383 R HA 0.690 5.030 4.340 0.001 0.000 0.279 383 R C -1.330 174.930 176.300 -0.067 0.000 0.977 383 R CA -0.611 55.337 56.100 -0.253 0.000 0.906 383 R CB 2.322 32.305 30.300 -0.528 0.000 1.197 383 R HN 0.428 nan 8.270 nan 0.000 0.463 384 V N 5.177 125.067 119.914 -0.039 0.000 2.347 384 V HA 0.379 4.500 4.120 0.001 0.000 0.280 384 V C 0.024 176.087 176.094 -0.051 0.000 1.021 384 V CA -0.508 61.786 62.300 -0.010 0.000 0.847 384 V CB 1.055 32.912 31.823 0.057 0.000 0.990 384 V HN 0.590 nan 8.190 nan 0.000 0.444 385 V N 1.675 121.562 119.914 -0.047 0.000 3.113 385 V HA 0.847 4.968 4.120 0.001 0.000 0.316 385 V C -0.553 175.548 176.094 0.011 0.000 1.125 385 V CA -0.831 61.453 62.300 -0.027 0.000 1.026 385 V CB 2.262 34.056 31.823 -0.047 0.000 1.080 385 V HN 0.766 nan 8.190 nan 0.000 0.444 386 D N 0.589 121.017 120.400 0.045 0.000 2.478 386 D HA 0.267 4.908 4.640 0.001 0.000 0.263 386 D C 0.713 177.029 176.300 0.028 0.000 1.153 386 D CA -0.401 53.647 54.000 0.080 0.000 1.038 386 D CB 1.269 42.164 40.800 0.159 0.000 1.120 386 D HN 0.628 nan 8.370 nan 0.000 0.564 387 Q N -1.142 118.641 119.800 -0.028 0.000 2.291 387 Q HA -0.132 4.209 4.340 0.001 0.000 0.206 387 Q C 0.954 176.811 176.000 -0.237 0.000 0.976 387 Q CA 1.133 56.827 55.803 -0.182 0.000 0.875 387 Q CB -0.262 28.304 28.738 -0.287 0.000 0.927 387 Q HN 0.539 nan 8.270 nan 0.000 0.450 388 Y N -1.046 119.243 120.300 -0.019 0.000 2.511 388 Y HA 0.144 4.695 4.550 0.002 0.000 0.279 388 Y C 1.637 177.523 175.900 -0.024 0.000 1.157 388 Y CA 0.564 58.650 58.100 -0.023 0.000 1.300 388 Y CB 0.531 38.977 38.460 -0.023 0.000 1.052 388 Y HN 0.190 nan 8.280 nan 0.000 0.529 389 G N 0.382 109.235 108.800 0.088 0.000 2.175 389 G HA2 -0.301 3.660 3.960 0.001 0.000 0.244 389 G HA3 -0.301 3.660 3.960 0.001 0.000 0.244 389 G C 0.306 175.228 174.900 0.037 0.000 0.982 389 G CA 0.010 45.134 45.100 0.039 0.000 0.641 389 G HN 0.316 nan 8.290 nan 0.000 0.527 390 K N 1.307 121.746 120.400 0.065 0.000 2.339 390 K HA 0.448 4.769 4.320 0.001 0.000 0.286 390 K C -2.289 174.323 176.600 0.020 0.000 1.050 390 K CA -1.639 54.672 56.287 0.040 0.000 0.956 390 K CB 0.904 33.436 32.500 0.053 0.000 0.990 390 K HN 0.043 nan 8.250 nan 0.000 0.475 391 P HA -0.048 nan 4.420 nan 0.000 0.269 391 P C -1.090 176.210 177.300 -0.000 0.000 1.215 391 P CA -0.343 62.737 63.100 -0.034 0.000 0.780 391 P CB 0.651 32.322 31.700 -0.047 0.000 0.898 392 V N 4.509 124.423 119.914 -0.000 0.000 2.266 392 V HA 0.266 4.387 4.120 0.001 0.000 0.271 392 V C -1.948 174.166 176.094 0.033 0.000 1.032 392 V CA -1.697 60.624 62.300 0.036 0.000 0.806 392 V CB 0.957 32.815 31.823 0.057 0.000 1.052 392 V HN 0.572 nan 8.190 nan 0.000 0.449 393 P HA 0.240 nan 4.420 nan 0.000 0.277 393 P C -0.103 177.223 177.300 0.044 0.000 1.240 393 P CA -0.150 62.969 63.100 0.032 0.000 0.798 393 P CB 0.514 32.230 31.700 0.026 0.000 0.979 394 N N -2.004 116.721 118.700 0.041 0.000 2.725 394 N HA -0.142 4.599 4.740 0.001 0.000 0.251 394 N C -0.431 175.137 175.510 0.097 0.000 1.031 394 N CA 0.830 53.910 53.050 0.052 0.000 0.720 394 N CB -1.528 36.980 38.487 0.034 0.000 0.930 394 N HN 0.458 nan 8.380 nan 0.000 0.543 395 T N 0.348 114.966 114.554 0.106 0.000 2.888 395 T HA 0.550 4.901 4.350 0.001 0.000 0.284 395 T C -0.485 174.316 174.700 0.168 0.000 1.017 395 T CA -0.700 61.492 62.100 0.154 0.000 1.022 395 T CB 1.132 70.073 68.868 0.123 0.000 1.013 395 T HN 0.222 nan 8.240 nan 0.000 0.465 396 L N 5.674 127.037 121.223 0.233 0.000 2.319 396 L HA 0.581 4.922 4.340 0.001 0.000 0.280 396 L C -0.978 175.967 176.870 0.124 0.000 1.099 396 L CA 0.042 54.983 54.840 0.167 0.000 0.828 396 L CB 0.615 42.706 42.059 0.055 0.000 1.150 396 L HN 0.366 nan 8.230 nan 0.000 0.442 397 V N 5.337 125.328 119.914 0.127 0.000 2.378 397 V HA 0.486 4.607 4.120 0.001 0.000 0.288 397 V C -0.299 175.933 176.094 0.229 0.000 1.016 397 V CA -0.643 61.753 62.300 0.160 0.000 0.840 397 V CB 1.344 33.229 31.823 0.102 0.000 0.994 397 V HN 0.777 nan 8.190 nan 0.000 0.431 398 E N 5.007 125.290 120.200 0.138 0.000 2.238 398 E HA 0.812 5.163 4.350 0.001 0.000 0.267 398 E C -0.741 175.804 176.600 -0.093 0.000 0.887 398 E CA -0.793 55.659 56.400 0.087 0.000 0.769 398 E CB 2.413 32.184 29.700 0.119 0.000 1.187 398 E HN 0.743 nan 8.360 nan 0.000 0.416 399 M N 0.563 120.026 119.600 -0.229 0.000 2.575 399 M HA 0.770 5.251 4.480 0.001 0.000 0.284 399 M C -1.922 174.365 176.300 -0.022 0.000 1.253 399 M CA -0.724 54.293 55.300 -0.472 0.000 0.861 399 M CB 1.347 33.150 32.600 -1.329 0.000 1.733 399 M HN 0.563 nan 8.290 nan 0.000 0.462 400 W N 0.698 121.878 121.300 -0.200 0.000 3.296 400 W HA 0.814 5.475 4.660 0.002 0.000 0.314 400 W C -1.923 174.662 176.519 0.111 0.000 1.238 400 W CA -0.429 56.894 57.345 -0.037 0.000 1.193 400 W CB 0.772 30.235 29.460 0.006 0.000 1.383 400 W HN 1.189 nan 8.180 nan 0.000 0.545 401 Q N 1.957 121.884 119.800 0.213 0.000 2.685 401 Q HA 0.818 5.159 4.340 0.001 0.000 0.301 401 Q C -1.255 174.667 176.000 -0.130 0.000 0.924 401 Q CA -1.201 54.628 55.803 0.044 0.000 0.755 401 Q CB 1.567 30.267 28.738 -0.064 0.000 1.470 401 Q HN 0.918 nan 8.270 nan 0.000 0.434 402 A N 0.952 123.408 122.820 -0.607 0.000 2.240 402 A HA 0.579 4.900 4.320 0.001 0.000 0.292 402 A C -0.186 177.253 177.584 -0.242 0.000 1.121 402 A CA -0.033 51.560 52.037 -0.740 0.000 0.851 402 A CB 0.020 18.456 19.000 -0.940 0.000 1.167 402 A HN 0.844 nan 8.150 nan 0.000 0.503 403 N N -1.034 117.529 118.700 -0.227 0.000 2.374 403 N HA 0.395 5.136 4.740 0.001 0.000 0.284 403 N C 0.850 176.155 175.510 -0.340 0.000 1.280 403 N CA 0.259 53.077 53.050 -0.387 0.000 0.963 403 N CB 0.060 38.405 38.487 -0.236 0.000 1.141 403 N HN 0.606 nan 8.380 nan 0.000 0.565 404 A N -1.460 121.150 122.820 -0.351 0.000 2.019 404 A HA 0.070 4.391 4.320 0.001 0.000 0.219 404 A C 1.784 179.298 177.584 -0.116 0.000 1.164 404 A CA 1.590 53.484 52.037 -0.238 0.000 0.644 404 A CB -1.404 17.463 19.000 -0.222 0.000 0.805 404 A HN 0.814 nan 8.150 nan 0.000 0.449 405 G N -2.473 106.288 108.800 -0.065 0.000 3.088 405 G HA2 0.386 4.347 3.960 0.001 0.000 0.217 405 G HA3 0.386 4.347 3.960 0.001 0.000 0.217 405 G C 1.053 176.063 174.900 0.184 0.000 1.159 405 G CA 0.477 45.602 45.100 0.041 0.000 0.760 405 G HN 1.590 nan 8.290 nan 0.000 0.550 406 G N -0.456 108.415 108.800 0.118 0.000 2.141 406 G HA2 -0.239 3.722 3.960 0.001 0.000 0.231 406 G HA3 -0.239 3.722 3.960 0.001 0.000 0.231 406 G C 0.335 175.305 174.900 0.118 0.000 0.984 406 G CA 0.155 45.385 45.100 0.217 0.000 0.660 406 G HN 0.656 nan 8.290 nan 0.000 0.525 407 R N 0.228 120.761 120.500 0.056 0.000 2.254 407 R HA 0.652 4.993 4.340 0.001 0.000 0.318 407 R C -0.403 175.866 176.300 -0.050 0.000 1.031 407 R CA -0.783 55.350 56.100 0.054 0.000 0.905 407 R CB 0.041 30.372 30.300 0.053 0.000 1.050 407 R HN 0.181 nan 8.270 nan 0.000 0.456 408 Y N 2.415 122.704 120.300 -0.018 0.000 2.320 408 Y HA 0.324 4.875 4.550 0.001 0.000 0.324 408 Y C 0.916 176.837 175.900 0.035 0.000 1.190 408 Y CA -0.388 57.721 58.100 0.015 0.000 1.215 408 Y CB 1.186 39.644 38.460 -0.003 0.000 1.221 408 Y HN 0.404 nan 8.280 nan 0.000 0.486 409 R N 3.650 124.263 120.500 0.188 0.000 3.701 409 R HA 0.112 4.452 4.340 0.001 0.000 0.210 409 R C -1.319 175.046 176.300 0.108 0.000 1.598 409 R CA 0.050 56.190 56.100 0.067 0.000 1.427 409 R CB -0.558 29.685 30.300 -0.095 0.000 1.339 409 R HN 0.652 nan 8.270 nan 0.000 0.720 410 H N 2.281 121.376 119.070 0.041 0.000 2.947 410 H HA 0.098 4.655 4.556 0.002 0.000 0.354 410 H C 0.118 175.445 175.328 -0.002 0.000 1.085 410 H CA -0.708 55.339 56.048 -0.002 0.000 1.253 410 H CB 1.490 31.228 29.762 -0.041 0.000 1.757 410 H HN 0.424 nan 8.280 nan 0.000 0.523 411 K N 2.860 123.380 120.400 0.201 0.000 2.107 411 K HA -0.219 4.102 4.320 0.001 0.000 0.211 411 K C 0.824 177.571 176.600 0.244 0.000 1.049 411 K CA 2.293 58.686 56.287 0.178 0.000 0.927 411 K CB -0.175 32.355 32.500 0.050 0.000 0.714 411 K HN 0.481 nan 8.250 nan 0.000 0.452 412 N N 0.924 119.859 118.700 0.391 0.000 2.571 412 N HA -0.078 4.663 4.740 0.001 0.000 0.189 412 N C -0.349 175.157 175.510 -0.007 0.000 1.154 412 N CA 0.128 53.213 53.050 0.057 0.000 0.907 412 N CB 0.002 38.443 38.487 -0.077 0.000 0.977 412 N HN 0.238 nan 8.380 nan 0.000 0.449 413 D N 0.797 121.223 120.400 0.042 0.000 2.313 413 D HA 0.117 4.758 4.640 0.001 0.000 0.239 413 D C 0.219 176.569 176.300 0.083 0.000 1.142 413 D CA -0.297 53.731 54.000 0.047 0.000 0.847 413 D CB 0.562 41.409 40.800 0.077 0.000 1.082 413 D HN -0.069 nan 8.370 nan 0.000 0.480 414 R N 3.438 123.991 120.500 0.088 0.000 2.577 414 R HA 0.057 4.397 4.340 0.001 0.000 0.344 414 R C -0.129 176.252 176.300 0.135 0.000 1.037 414 R CA -0.687 55.466 56.100 0.088 0.000 1.102 414 R CB -1.030 29.308 30.300 0.064 0.000 1.313 414 R HN 0.442 nan 8.270 nan 0.000 0.561 415 Y N 3.085 123.399 120.300 0.023 0.000 2.702 415 Y HA -0.089 4.462 4.550 0.002 0.000 0.336 415 Y C 1.714 177.636 175.900 0.037 0.000 1.235 415 Y CA -0.500 57.619 58.100 0.032 0.000 1.492 415 Y CB 0.853 39.338 38.460 0.042 0.000 1.308 415 Y HN 0.093 nan 8.280 nan 0.000 0.589 416 L N 3.498 124.509 121.223 -0.354 0.000 2.456 416 L HA 0.217 4.558 4.340 0.001 0.000 0.224 416 L C 0.670 177.255 176.870 -0.475 0.000 1.148 416 L CA 0.945 55.575 54.840 -0.350 0.000 0.825 416 L CB -1.367 40.587 42.059 -0.175 0.000 0.937 416 L HN 0.657 nan 8.230 nan 0.000 0.450 417 A N 2.439 124.748 122.820 -0.852 0.000 2.440 417 A HA 0.504 4.825 4.320 0.001 0.000 0.251 417 A C -2.130 175.339 177.584 -0.192 0.000 1.089 417 A CA -1.079 50.701 52.037 -0.429 0.000 0.779 417 A CB -0.495 18.316 19.000 -0.315 0.000 1.022 417 A HN 0.270 nan 8.150 nan 0.000 0.492 418 P HA 0.299 nan 4.420 nan 0.000 0.274 418 P C -0.359 176.926 177.300 -0.026 0.000 1.237 418 P CA -0.288 62.779 63.100 -0.055 0.000 0.793 418 P CB 0.575 32.250 31.700 -0.041 0.000 0.977 419 L N 1.080 122.301 121.223 -0.003 0.000 2.453 419 L HA 0.221 4.562 4.340 0.001 0.000 0.261 419 L C 0.993 177.875 176.870 0.020 0.000 1.179 419 L CA 0.118 54.966 54.840 0.013 0.000 0.813 419 L CB 0.098 42.171 42.059 0.024 0.000 1.110 419 L HN 0.377 nan 8.230 nan 0.000 0.466 420 D N 2.055 122.477 120.400 0.037 0.000 2.381 420 D HA 0.221 4.862 4.640 0.001 0.000 0.235 420 D C -1.780 174.592 176.300 0.119 0.000 1.068 420 D CA -2.146 51.892 54.000 0.064 0.000 0.832 420 D CB 1.832 42.660 40.800 0.048 0.000 1.101 420 D HN 0.125 nan 8.370 nan 0.000 0.515 421 P HA -0.112 nan 4.420 nan 0.000 0.218 421 P C 0.018 177.520 177.300 0.337 0.000 1.146 421 P CA 1.071 64.296 63.100 0.207 0.000 0.813 421 P CB 0.224 32.003 31.700 0.130 0.000 0.778 422 N N -2.126 116.746 118.700 0.287 0.000 2.251 422 N HA 0.165 4.906 4.740 0.001 0.000 0.217 422 N C -0.553 175.228 175.510 0.453 0.000 1.124 422 N CA -0.269 52.996 53.050 0.359 0.000 0.843 422 N CB -0.041 38.567 38.487 0.202 0.000 1.024 422 N HN 0.073 nan 8.380 nan 0.000 0.501 423 F N -0.399 119.602 119.950 0.084 0.000 2.539 423 F HA 0.575 5.103 4.527 0.001 0.000 0.318 423 F C 0.918 176.277 175.800 -0.735 0.000 1.135 423 F CA -0.942 56.958 58.000 -0.166 0.000 0.915 423 F CB 1.437 40.367 39.000 -0.116 0.000 1.176 423 F HN -0.085 nan 8.300 nan 0.000 0.440 424 G N 1.900 109.918 108.800 -1.303 0.000 2.641 424 G HA2 0.372 4.333 3.960 0.001 0.000 0.211 424 G HA3 0.372 4.333 3.960 0.001 0.000 0.211 424 G C 0.956 175.346 174.900 -0.851 0.000 1.190 424 G CA 0.293 44.697 45.100 -1.161 0.000 0.842 424 G HN 1.723 nan 8.290 nan 0.000 0.585 425 G N -1.496 106.681 108.800 -1.038 0.000 2.138 425 G HA2 -0.037 3.924 3.960 0.001 0.000 0.193 425 G HA3 -0.037 3.924 3.960 0.001 0.000 0.193 425 G C -0.189 174.612 174.900 -0.165 0.000 0.998 425 G CA 0.024 44.795 45.100 -0.549 0.000 0.668 425 G HN 1.008 nan 8.290 nan 0.000 0.516 426 V N -0.265 119.548 119.914 -0.168 0.000 2.680 426 V HA 0.971 5.092 4.120 0.001 0.000 0.309 426 V C 0.622 176.691 176.094 -0.042 0.000 1.052 426 V CA -0.031 62.244 62.300 -0.042 0.000 0.908 426 V CB 1.860 33.673 31.823 -0.016 0.000 1.001 426 V HN 1.132 nan 8.190 nan 0.000 0.431 427 G N 3.227 112.000 108.800 -0.045 0.000 2.690 427 G HA2 0.838 4.799 3.960 0.001 0.000 0.293 427 G HA3 0.838 4.799 3.960 0.001 0.000 0.293 427 G C -1.385 173.623 174.900 0.179 0.000 1.399 427 G CA -0.994 44.137 45.100 0.052 0.000 0.890 427 G HN 0.881 nan 8.290 nan 0.000 0.485 428 R N -1.472 119.315 120.500 0.479 0.000 2.668 428 R HA 0.785 5.126 4.340 0.001 0.000 0.272 428 R C -1.518 175.019 176.300 0.395 0.000 1.019 428 R CA -0.865 55.510 56.100 0.458 0.000 0.894 428 R CB 1.510 32.026 30.300 0.360 0.000 1.228 428 R HN 0.873 nan 8.270 nan 0.000 0.460 429 C N 2.900 122.291 119.300 0.151 0.000 2.931 429 C HA 0.544 5.004 4.460 0.001 0.000 0.370 429 C C -1.363 173.481 174.990 -0.244 0.000 1.071 429 C CA -0.757 58.122 59.018 -0.233 0.000 1.266 429 C CB 1.456 28.892 27.740 -0.507 0.000 1.691 429 C HN 0.939 nan 8.230 nan 0.000 0.511 430 L N 5.745 126.679 121.223 -0.483 0.000 2.276 430 L HA 0.599 4.940 4.340 0.001 0.000 0.286 430 L C 1.053 177.842 176.870 -0.136 0.000 1.061 430 L CA 0.676 55.354 54.840 -0.270 0.000 0.807 430 L CB 1.674 43.487 42.059 -0.410 0.000 1.177 430 L HN 0.930 nan 8.230 nan 0.000 0.429 431 T N 0.440 114.987 114.554 -0.011 0.000 2.900 431 T HA 0.293 4.643 4.350 0.001 0.000 0.307 431 T C 0.038 174.746 174.700 0.013 0.000 1.065 431 T CA -0.633 61.492 62.100 0.040 0.000 1.105 431 T CB 0.548 69.469 68.868 0.089 0.000 0.979 431 T HN 0.683 nan 8.240 nan 0.000 0.544 432 D N 1.122 121.543 120.400 0.034 0.000 2.440 432 D HA 0.210 4.851 4.640 0.001 0.000 0.269 432 D C 1.379 177.706 176.300 0.045 0.000 1.249 432 D CA -0.645 53.375 54.000 0.033 0.000 1.055 432 D CB -0.157 40.671 40.800 0.047 0.000 1.104 432 D HN 0.417 nan 8.370 nan 0.000 0.561 433 S N -1.056 114.671 115.700 0.045 0.000 2.420 433 S HA -0.155 4.316 4.470 0.001 0.000 0.237 433 S C 0.805 175.435 174.600 0.049 0.000 1.023 433 S CA 1.223 59.448 58.200 0.042 0.000 0.991 433 S CB -0.299 62.924 63.200 0.039 0.000 0.792 433 S HN 0.514 nan 8.310 nan 0.000 0.488 434 D N 0.216 120.670 120.400 0.090 0.000 2.340 434 D HA 0.280 4.921 4.640 0.001 0.000 0.217 434 D C 1.365 177.599 176.300 -0.110 0.000 1.081 434 D CA 0.553 54.602 54.000 0.081 0.000 0.842 434 D CB 0.376 41.363 40.800 0.313 0.000 0.934 434 D HN 0.488 nan 8.370 nan 0.000 0.511 435 G N 0.853 109.611 108.800 -0.071 0.000 2.159 435 G HA2 -0.307 3.654 3.960 0.001 0.000 0.256 435 G HA3 -0.307 3.654 3.960 0.001 0.000 0.256 435 G C 0.005 174.792 174.900 -0.189 0.000 0.977 435 G CA -0.109 44.909 45.100 -0.137 0.000 0.652 435 G HN 0.310 nan 8.290 nan 0.000 0.531 436 Y N 0.190 120.500 120.300 0.016 0.000 2.309 436 Y HA 0.561 5.112 4.550 0.001 0.000 0.327 436 Y C 0.718 176.617 175.900 -0.002 0.000 1.172 436 Y CA -0.147 57.934 58.100 -0.031 0.000 1.280 436 Y CB 0.547 38.958 38.460 -0.082 0.000 1.234 436 Y HN 0.440 nan 8.280 nan 0.000 0.512 437 Y N -0.676 119.698 120.300 0.123 0.000 2.605 437 Y HA 0.847 5.398 4.550 0.001 0.000 0.343 437 Y C -0.848 175.038 175.900 -0.024 0.000 1.036 437 Y CA -1.574 56.507 58.100 -0.032 0.000 1.065 437 Y CB 1.809 40.250 38.460 -0.031 0.000 1.288 437 Y HN 0.496 nan 8.280 nan 0.000 0.481 438 S N 1.267 116.919 115.700 -0.081 0.000 2.543 438 S HA 0.791 5.261 4.470 0.001 0.000 0.274 438 S C -2.032 172.519 174.600 -0.082 0.000 1.149 438 S CA -0.733 57.448 58.200 -0.033 0.000 0.866 438 S CB 0.861 64.055 63.200 -0.010 0.000 1.111 438 S HN 0.659 nan 8.310 nan 0.000 0.457 439 F N 1.042 121.205 119.950 0.355 0.000 2.599 439 F HA 0.705 5.233 4.527 0.001 0.000 0.311 439 F C 0.253 176.180 175.800 0.211 0.000 1.076 439 F CA -0.767 57.410 58.000 0.295 0.000 0.937 439 F CB 2.106 41.260 39.000 0.256 0.000 1.282 439 F HN 0.694 nan 8.300 nan 0.000 0.460 440 R N 1.424 122.131 120.500 0.346 0.000 2.480 440 R HA 0.729 5.070 4.340 0.001 0.000 0.306 440 R C -1.109 175.311 176.300 0.200 0.000 0.958 440 R CA 0.053 56.283 56.100 0.217 0.000 0.861 440 R CB 2.002 32.382 30.300 0.133 0.000 1.171 440 R HN 0.923 nan 8.270 nan 0.000 0.445 441 T N 2.895 117.565 114.554 0.193 0.000 2.630 441 T HA 0.488 4.839 4.350 0.001 0.000 0.300 441 T C -1.368 173.403 174.700 0.119 0.000 1.261 441 T CA -0.573 61.648 62.100 0.201 0.000 1.060 441 T CB 0.722 69.714 68.868 0.207 0.000 1.670 441 T HN 0.550 nan 8.240 nan 0.000 0.473 442 I N -0.066 120.529 120.570 0.041 0.000 2.603 442 I HA 0.702 4.873 4.170 0.001 0.000 0.300 442 I C -0.294 175.717 176.117 -0.176 0.000 1.017 442 I CA -1.065 60.161 61.300 -0.124 0.000 1.098 442 I CB 1.554 39.386 38.000 -0.280 0.000 1.279 442 I HN 0.546 nan 8.210 nan 0.000 0.437 443 K N 5.526 125.793 120.400 -0.223 0.000 2.383 443 K HA 0.358 4.679 4.320 0.001 0.000 0.286 443 K C -2.291 174.094 176.600 -0.359 0.000 1.051 443 K CA -1.457 54.604 56.287 -0.376 0.000 0.974 443 K CB 0.510 32.708 32.500 -0.503 0.000 0.968 443 K HN 0.478 nan 8.250 nan 0.000 0.475 444 P HA 0.095 nan 4.420 nan 0.000 0.274 444 P C -0.305 176.863 177.300 -0.220 0.000 1.231 444 P CA -0.371 62.569 63.100 -0.266 0.000 0.790 444 P CB 1.023 32.585 31.700 -0.230 0.000 0.951 445 G N 1.596 110.319 108.800 -0.130 0.000 2.462 445 G HA2 0.567 4.527 3.960 0.001 0.000 0.319 445 G HA3 0.567 4.527 3.960 0.001 0.000 0.319 445 G C -2.661 172.286 174.900 0.078 0.000 1.171 445 G CA -1.558 43.524 45.100 -0.030 0.000 0.920 445 G HN 0.311 nan 8.290 nan 0.000 0.499 446 P HA 0.365 nan 4.420 nan 0.000 0.274 446 P C -1.320 176.162 177.300 0.303 0.000 1.256 446 P CA -0.184 62.993 63.100 0.129 0.000 0.795 446 P CB 0.508 32.292 31.700 0.140 0.000 1.038 447 Y N -3.534 116.923 120.300 0.263 0.000 2.558 447 Y HA 0.637 5.188 4.550 0.002 0.000 0.333 447 Y C -3.196 172.593 175.900 -0.185 0.000 1.125 447 Y CA -3.228 54.863 58.100 -0.015 0.000 1.039 447 Y CB 0.488 38.866 38.460 -0.138 0.000 1.331 447 Y HN 0.171 nan 8.280 nan 0.000 0.456 448 P HA 0.217 nan 4.420 nan 0.000 0.278 448 P C -1.107 176.115 177.300 -0.130 0.000 1.238 448 P CA 0.208 62.727 63.100 -0.969 0.000 0.794 448 P CB 1.252 31.998 31.700 -1.591 0.000 0.955 449 W N 1.702 122.794 121.300 -0.347 0.000 3.083 449 W HA 0.438 5.098 4.660 0.001 0.000 0.333 449 W C -0.952 175.495 176.519 -0.120 0.000 1.217 449 W CA -1.328 55.946 57.345 -0.118 0.000 1.170 449 W CB 0.479 29.955 29.460 0.027 0.000 1.437 449 W HN 0.212 nan 8.180 nan 0.000 0.557 450 R N 2.770 123.173 120.500 -0.162 0.000 2.893 450 R HA 0.100 4.441 4.340 0.001 0.000 0.243 450 R C -0.175 175.852 176.300 -0.456 0.000 1.481 450 R CA 0.119 56.051 56.100 -0.280 0.000 1.250 450 R CB -0.071 30.164 30.300 -0.109 0.000 1.213 450 R HN 0.488 nan 8.270 nan 0.000 0.609 451 N N 0.803 119.027 118.700 -0.793 0.000 2.477 451 N HA 0.155 4.896 4.740 0.001 0.000 0.167 451 N C 0.511 175.768 175.510 -0.421 0.000 1.351 451 N CA 0.249 52.845 53.050 -0.756 0.000 1.087 451 N CB 0.180 37.835 38.487 -1.386 0.000 1.263 451 N HN 0.352 nan 8.380 nan 0.000 0.408 452 G N -0.376 108.187 108.800 -0.395 0.000 2.580 452 G HA2 0.305 4.266 3.960 0.001 0.000 0.278 452 G HA3 0.305 4.266 3.960 0.001 0.000 0.278 452 G C -1.825 172.944 174.900 -0.218 0.000 1.212 452 G CA -0.750 44.219 45.100 -0.219 0.000 0.939 452 G HN 0.358 nan 8.290 nan 0.000 0.513 453 P HA -0.013 nan 4.420 nan 0.000 0.225 453 P C 0.467 177.719 177.300 -0.080 0.000 1.148 453 P CA 1.023 64.063 63.100 -0.099 0.000 0.779 453 P CB 0.371 32.040 31.700 -0.052 0.000 0.780 454 N N -0.437 118.225 118.700 -0.062 0.000 2.636 454 N HA 0.076 4.816 4.740 0.001 0.000 0.287 454 N C -1.463 174.104 175.510 0.095 0.000 1.817 454 N CA -0.184 52.894 53.050 0.047 0.000 0.842 454 N CB -0.165 38.409 38.487 0.144 0.000 1.353 454 N HN -0.274 nan 8.380 nan 0.000 0.500 455 D N 0.225 120.550 120.400 -0.125 0.000 2.210 455 D HA 0.374 5.014 4.640 0.001 0.000 0.249 455 D C -0.668 175.603 176.300 -0.049 0.000 1.078 455 D CA 0.315 54.274 54.000 -0.067 0.000 0.875 455 D CB 0.667 41.222 40.800 -0.409 0.000 1.175 455 D HN 0.210 nan 8.370 nan 0.000 0.440 456 W N 1.817 123.245 121.300 0.214 0.000 2.957 456 W HA 0.334 4.994 4.660 0.002 0.000 0.336 456 W C 0.083 176.632 176.519 0.049 0.000 1.087 456 W CA -0.908 56.530 57.345 0.155 0.000 1.235 456 W CB 1.161 30.638 29.460 0.028 0.000 1.399 456 W HN -0.109 nan 8.180 nan 0.000 0.480 457 R N 2.970 123.441 120.500 -0.047 0.000 2.390 457 R HA 0.342 4.683 4.340 0.001 0.000 0.291 457 R C -2.264 173.966 176.300 -0.117 0.000 1.070 457 R CA -2.348 53.543 56.100 -0.348 0.000 1.014 457 R CB -0.115 29.689 30.300 -0.825 0.000 1.007 457 R HN 0.105 nan 8.270 nan 0.000 0.466 458 P HA 0.055 nan 4.420 nan 0.000 0.272 458 P C -0.633 176.797 177.300 0.217 0.000 1.230 458 P CA -0.357 62.773 63.100 0.049 0.000 0.788 458 P CB 0.463 32.142 31.700 -0.036 0.000 0.949 459 A N 2.755 125.684 122.820 0.181 0.000 2.546 459 A HA 0.331 4.652 4.320 0.001 0.000 0.243 459 A C 0.421 178.210 177.584 0.342 0.000 1.063 459 A CA 0.535 52.671 52.037 0.166 0.000 0.757 459 A CB -0.771 18.249 19.000 0.033 0.000 0.991 459 A HN 0.813 nan 8.150 nan 0.000 0.503 460 H N -0.242 118.884 119.070 0.094 0.000 3.042 460 H HA 0.631 5.187 4.556 0.001 0.000 0.346 460 H C -1.964 173.228 175.328 -0.228 0.000 1.294 460 H CA -1.188 54.749 56.048 -0.184 0.000 1.141 460 H CB 0.904 30.393 29.762 -0.456 0.000 1.872 460 H HN 0.436 nan 8.280 nan 0.000 0.541 461 I N 2.572 122.911 120.570 -0.385 0.000 2.436 461 I HA 0.179 4.350 4.170 0.001 0.000 0.289 461 I C -0.045 175.809 176.117 -0.438 0.000 1.010 461 I CA -0.644 60.448 61.300 -0.346 0.000 1.098 461 I CB 1.547 39.453 38.000 -0.156 0.000 1.266 461 I HN 0.437 nan 8.210 nan 0.000 0.434 462 H N 5.921 124.649 119.070 -0.570 0.000 2.610 462 H HA 0.340 4.897 4.556 0.002 0.000 0.336 462 H C -1.113 173.761 175.328 -0.757 0.000 1.087 462 H CA 0.322 55.848 56.048 -0.869 0.000 1.405 462 H CB 1.165 29.681 29.762 -2.076 0.000 1.460 462 H HN 0.298 nan 8.280 nan 0.000 0.538 463 F N 0.060 119.743 119.950 -0.446 0.000 2.551 463 F HA 0.450 4.979 4.527 0.002 0.000 0.316 463 F C 0.562 176.368 175.800 0.009 0.000 1.089 463 F CA -0.605 57.287 58.000 -0.180 0.000 0.915 463 F CB 2.427 41.380 39.000 -0.077 0.000 1.186 463 F HN 0.551 nan 8.300 nan 0.000 0.456 464 G N 3.144 112.113 108.800 0.282 0.000 2.643 464 G HA2 0.721 4.682 3.960 0.001 0.000 0.305 464 G HA3 0.721 4.682 3.960 0.001 0.000 0.305 464 G C -1.788 173.240 174.900 0.214 0.000 1.387 464 G CA -0.538 44.725 45.100 0.272 0.000 0.982 464 G HN 0.440 nan 8.290 nan 0.000 0.501 465 I N 1.362 122.041 120.570 0.181 0.000 2.533 465 I HA 0.276 4.447 4.170 0.001 0.000 0.290 465 I C 1.205 177.400 176.117 0.130 0.000 1.056 465 I CA -0.684 60.706 61.300 0.150 0.000 1.057 465 I CB 2.376 40.459 38.000 0.138 0.000 1.240 465 I HN 0.570 nan 8.210 nan 0.000 0.423 466 S N 3.912 119.699 115.700 0.145 0.000 2.336 466 S HA 0.384 4.855 4.470 0.001 0.000 0.216 466 S C 1.166 175.837 174.600 0.118 0.000 1.032 466 S CA 0.522 58.825 58.200 0.172 0.000 0.973 466 S CB -0.654 62.738 63.200 0.321 0.000 0.888 466 S HN 1.496 nan 8.310 nan 0.000 0.455 467 G N 1.893 110.762 108.800 0.115 0.000 2.741 467 G HA2 -0.145 3.816 3.960 0.001 0.000 0.222 467 G HA3 -0.145 3.816 3.960 0.001 0.000 0.222 467 G C -1.951 172.991 174.900 0.070 0.000 1.364 467 G CA -0.221 44.927 45.100 0.080 0.000 0.866 467 G HN 0.389 nan 8.290 nan 0.000 0.555 468 P HA 0.104 nan 4.420 nan 0.000 0.223 468 P C 0.911 178.218 177.300 0.011 0.000 1.151 468 P CA 1.999 65.152 63.100 0.087 0.000 0.787 468 P CB 0.014 31.852 31.700 0.229 0.000 0.788 469 S N -1.427 114.193 115.700 -0.133 0.000 2.705 469 S HA 0.379 4.850 4.470 0.001 0.000 0.280 469 S C 1.000 175.502 174.600 -0.163 0.000 1.174 469 S CA -0.715 57.382 58.200 -0.172 0.000 0.823 469 S CB 0.308 63.307 63.200 -0.334 0.000 1.162 469 S HN 0.007 nan 8.310 nan 0.000 0.487 470 I N -1.464 119.035 120.570 -0.118 0.000 2.676 470 I HA 0.207 4.378 4.170 0.001 0.000 0.259 470 I C 2.057 178.102 176.117 -0.119 0.000 1.194 470 I CA 1.121 62.376 61.300 -0.075 0.000 1.473 470 I CB -0.648 37.332 38.000 -0.033 0.000 1.096 470 I HN 0.653 nan 8.210 nan 0.000 0.443 471 A N 1.869 124.553 122.820 -0.226 0.000 2.015 471 A HA -0.127 4.194 4.320 0.001 0.000 0.219 471 A C 2.414 179.846 177.584 -0.254 0.000 1.163 471 A CA 2.022 53.911 52.037 -0.247 0.000 0.646 471 A CB -1.030 17.780 19.000 -0.316 0.000 0.806 471 A HN 0.650 nan 8.150 nan 0.000 0.448 472 T N -2.533 111.832 114.554 -0.315 0.000 3.037 472 T HA 0.123 4.474 4.350 0.001 0.000 0.251 472 T C 0.861 175.529 174.700 -0.054 0.000 1.079 472 T CA 0.470 62.460 62.100 -0.183 0.000 1.067 472 T CB -0.393 68.346 68.868 -0.214 0.000 0.948 472 T HN 0.333 nan 8.240 nan 0.000 0.496 473 K N 1.552 121.928 120.400 -0.039 0.000 2.511 473 K HA 0.279 4.599 4.320 0.001 0.000 0.280 473 K C -0.782 175.842 176.600 0.040 0.000 1.008 473 K CA -0.171 56.131 56.287 0.024 0.000 1.050 473 K CB -0.054 32.468 32.500 0.038 0.000 0.889 473 K HN 0.375 nan 8.250 nan 0.000 0.484 474 L N 5.113 126.383 121.223 0.078 0.000 2.434 474 L HA 0.589 4.930 4.340 0.001 0.000 0.260 474 L C -1.609 175.343 176.870 0.136 0.000 0.983 474 L CA -0.572 54.327 54.840 0.098 0.000 0.820 474 L CB 1.738 43.863 42.059 0.110 0.000 1.361 474 L HN 0.780 nan 8.230 nan 0.000 0.410 475 I N 2.987 123.643 120.570 0.144 0.000 2.465 475 I HA 0.629 4.800 4.170 0.001 0.000 0.291 475 I C -0.334 175.873 176.117 0.149 0.000 1.014 475 I CA -0.210 61.199 61.300 0.182 0.000 1.093 475 I CB 2.165 40.301 38.000 0.227 0.000 1.267 475 I HN 0.676 nan 8.210 nan 0.000 0.431 476 T N 4.393 119.025 114.554 0.131 0.000 2.645 476 T HA 0.485 4.836 4.350 0.001 0.000 0.300 476 T C -1.782 172.880 174.700 -0.064 0.000 1.210 476 T CA -0.457 61.679 62.100 0.060 0.000 1.034 476 T CB 1.950 70.874 68.868 0.093 0.000 1.537 476 T HN 0.597 nan 8.240 nan 0.000 0.492 477 Q N 1.014 120.681 119.800 -0.222 0.000 2.359 477 Q HA 0.581 4.922 4.340 0.001 0.000 0.274 477 Q C -1.383 174.119 176.000 -0.830 0.000 1.074 477 Q CA -0.697 54.775 55.803 -0.551 0.000 0.810 477 Q CB 3.006 31.298 28.738 -0.744 0.000 1.342 477 Q HN 0.625 nan 8.270 nan 0.000 0.427 478 L N 2.257 122.873 121.223 -1.012 0.000 2.307 478 L HA 0.545 4.886 4.340 0.001 0.000 0.282 478 L C -1.595 174.533 176.870 -1.238 0.000 1.051 478 L CA -0.437 53.605 54.840 -1.329 0.000 0.804 478 L CB 0.532 41.680 42.059 -1.518 0.000 1.197 478 L HN 0.611 nan 8.230 nan 0.000 0.431 479 Y N 3.145 123.074 120.300 -0.619 0.000 2.621 479 Y HA 0.535 5.086 4.550 0.002 0.000 0.334 479 Y C -0.683 174.818 175.900 -0.665 0.000 1.074 479 Y CA -0.633 57.190 58.100 -0.461 0.000 1.149 479 Y CB 1.444 39.770 38.460 -0.223 0.000 1.302 479 Y HN 0.349 nan 8.280 nan 0.000 0.501 480 F N 0.226 120.166 119.950 -0.017 0.000 2.436 480 F HA 0.277 4.804 4.527 0.001 0.000 0.340 480 F C 0.402 176.220 175.800 0.030 0.000 1.113 480 F CA -1.249 56.687 58.000 -0.105 0.000 1.022 480 F CB 1.159 39.995 39.000 -0.272 0.000 1.128 480 F HN 0.429 nan 8.300 nan 0.000 0.466 481 E N 1.857 122.212 120.200 0.257 0.000 2.765 481 E HA 0.162 4.513 4.350 0.001 0.000 0.256 481 E C 1.242 177.953 176.600 0.184 0.000 0.935 481 E CA 1.138 57.668 56.400 0.217 0.000 0.954 481 E CB 0.159 30.020 29.700 0.268 0.000 0.908 481 E HN 0.950 nan 8.360 nan 0.000 0.500 482 G N 4.094 112.959 108.800 0.110 0.000 2.189 482 G HA2 -0.316 3.645 3.960 0.001 0.000 0.267 482 G HA3 -0.316 3.645 3.960 0.001 0.000 0.267 482 G C 0.090 175.021 174.900 0.051 0.000 0.975 482 G CA 0.273 45.416 45.100 0.071 0.000 0.644 482 G HN 0.752 nan 8.290 nan 0.000 0.537 483 D N 1.216 121.653 120.400 0.063 0.000 2.412 483 D HA 0.249 4.890 4.640 0.001 0.000 0.257 483 D C -0.021 176.274 176.300 -0.008 0.000 1.217 483 D CA -1.184 52.837 54.000 0.034 0.000 0.897 483 D CB 1.156 41.997 40.800 0.068 0.000 1.132 483 D HN 0.220 nan 8.370 nan 0.000 0.493 484 P HA -0.067 nan 4.420 nan 0.000 0.226 484 P C 1.551 178.820 177.300 -0.051 0.000 1.153 484 P CA 0.568 63.646 63.100 -0.037 0.000 0.777 484 P CB 0.273 31.948 31.700 -0.041 0.000 0.794 485 L N -1.303 119.888 121.223 -0.053 0.000 2.313 485 L HA -0.017 4.324 4.340 0.001 0.000 0.214 485 L C 2.511 179.324 176.870 -0.095 0.000 1.119 485 L CA 0.450 55.258 54.840 -0.054 0.000 0.809 485 L CB -0.643 41.398 42.059 -0.029 0.000 0.933 485 L HN -0.132 nan 8.230 nan 0.000 0.449 486 I N 1.061 121.552 120.570 -0.131 0.000 2.087 486 I HA -0.243 3.928 4.170 0.001 0.000 0.240 486 I C -0.291 175.703 176.117 -0.205 0.000 1.054 486 I CA 1.663 62.822 61.300 -0.235 0.000 1.311 486 I CB -1.605 36.254 38.000 -0.235 0.000 1.024 486 I HN 0.260 nan 8.210 nan 0.000 0.402 487 P HA -0.078 nan 4.420 nan 0.000 0.242 487 P C 1.238 178.492 177.300 -0.076 0.000 1.197 487 P CA 1.344 64.383 63.100 -0.102 0.000 0.765 487 P CB -0.033 31.623 31.700 -0.073 0.000 0.936 488 M N -1.907 117.653 119.600 -0.066 0.000 2.382 488 M HA 0.108 4.589 4.480 0.001 0.000 0.247 488 M C 0.789 177.082 176.300 -0.011 0.000 1.104 488 M CA -0.075 55.209 55.300 -0.026 0.000 1.030 488 M CB 0.111 32.709 32.600 -0.003 0.000 1.424 488 M HN -0.099 nan 8.290 nan 0.000 0.486 489 C N 3.388 122.652 119.300 -0.060 0.000 2.415 489 C HA 0.271 4.732 4.460 0.001 0.000 0.369 489 C C -1.089 173.877 174.990 -0.040 0.000 1.279 489 C CA -1.611 57.381 59.018 -0.044 0.000 1.886 489 C CB 0.534 28.182 27.740 -0.153 0.000 2.468 489 C HN 0.241 nan 8.230 nan 0.000 0.553 490 P HA -0.080 nan 4.420 nan 0.000 0.217 490 P C 1.512 178.797 177.300 -0.024 0.000 1.150 490 P CA 1.518 64.656 63.100 0.065 0.000 0.832 490 P CB 0.035 31.834 31.700 0.166 0.000 0.787 491 I N -1.048 119.422 120.570 -0.167 0.000 2.179 491 I HA -0.203 3.968 4.170 0.001 0.000 0.242 491 I C 2.286 178.280 176.117 -0.204 0.000 1.088 491 I CA 1.301 62.392 61.300 -0.350 0.000 1.357 491 I CB -0.682 36.950 38.000 -0.613 0.000 1.051 491 I HN -0.183 nan 8.210 nan 0.000 0.409 492 V N 0.956 120.735 119.914 -0.224 0.000 2.261 492 V HA -0.291 3.830 4.120 0.001 0.000 0.246 492 V C 2.249 178.251 176.094 -0.154 0.000 1.047 492 V CA 1.882 64.040 62.300 -0.236 0.000 1.015 492 V CB -0.669 30.914 31.823 -0.401 0.000 0.642 492 V HN 0.398 nan 8.190 nan 0.000 0.446 493 K N 1.007 121.335 120.400 -0.119 0.000 2.442 493 K HA -0.124 4.197 4.320 0.001 0.000 0.198 493 K C 2.216 178.791 176.600 -0.042 0.000 1.044 493 K CA 1.336 57.578 56.287 -0.074 0.000 0.948 493 K CB -0.339 32.133 32.500 -0.047 0.000 0.762 493 K HN 0.665 nan 8.250 nan 0.000 0.472 494 S N 1.134 116.817 115.700 -0.028 0.000 2.419 494 S HA -0.137 4.334 4.470 0.001 0.000 0.235 494 S C 0.977 175.571 174.600 -0.010 0.000 1.019 494 S CA 0.612 58.825 58.200 0.021 0.000 0.982 494 S CB -0.506 62.731 63.200 0.061 0.000 0.789 494 S HN 0.187 nan 8.310 nan 0.000 0.490 495 I N 2.089 122.623 120.570 -0.060 0.000 2.379 495 I HA 0.237 4.408 4.170 0.001 0.000 0.290 495 I C 1.507 177.554 176.117 -0.117 0.000 1.063 495 I CA -0.123 61.109 61.300 -0.113 0.000 1.351 495 I CB 1.038 38.931 38.000 -0.179 0.000 1.410 495 I HN 0.271 nan 8.210 nan 0.000 0.505 496 A N 5.623 128.383 122.820 -0.099 0.000 1.968 496 A HA -0.131 4.190 4.320 0.001 0.000 0.217 496 A C 1.100 178.625 177.584 -0.098 0.000 1.169 496 A CA 0.863 52.856 52.037 -0.073 0.000 0.638 496 A CB -0.362 18.620 19.000 -0.030 0.000 0.812 496 A HN 0.818 nan 8.150 nan 0.000 0.446 497 N N 0.127 118.725 118.700 -0.170 0.000 2.422 497 N HA 0.250 4.991 4.740 0.001 0.000 0.266 497 N C -1.860 173.522 175.510 -0.213 0.000 1.007 497 N CA -1.922 51.028 53.050 -0.168 0.000 0.941 497 N CB 1.599 39.971 38.487 -0.191 0.000 1.115 497 N HN -0.036 nan 8.380 nan 0.000 0.492 498 P HA -0.175 nan 4.420 nan 0.000 0.218 498 P C 0.403 177.640 177.300 -0.106 0.000 1.148 498 P CA 1.324 64.361 63.100 -0.105 0.000 0.822 498 P CB 0.328 31.994 31.700 -0.057 0.000 0.784 499 E N -0.032 120.121 120.200 -0.079 0.000 2.110 499 E HA -0.125 4.226 4.350 0.001 0.000 0.193 499 E C 2.235 178.767 176.600 -0.112 0.000 0.988 499 E CA 1.359 57.761 56.400 0.003 0.000 0.804 499 E CB -0.537 29.267 29.700 0.174 0.000 0.745 499 E HN 0.192 nan 8.360 nan 0.000 0.458 500 A N 0.443 122.922 122.820 -0.568 0.000 1.968 500 A HA -0.104 4.217 4.320 0.001 0.000 0.217 500 A C 2.393 179.747 177.584 -0.384 0.000 1.169 500 A CA 0.846 52.314 52.037 -0.949 0.000 0.638 500 A CB -0.366 17.607 19.000 -1.713 0.000 0.812 500 A HN 0.122 nan 8.150 nan 0.000 0.446 501 V N 0.114 119.863 119.914 -0.275 0.000 2.343 501 V HA -0.276 3.844 4.120 0.001 0.000 0.247 501 V C 2.637 178.698 176.094 -0.055 0.000 1.051 501 V CA 1.953 64.163 62.300 -0.150 0.000 1.036 501 V CB -0.805 30.929 31.823 -0.148 0.000 0.654 501 V HN 0.542 nan 8.190 nan 0.000 0.451 502 Q N -0.169 119.610 119.800 -0.036 0.000 2.181 502 Q HA -0.265 4.075 4.340 0.001 0.000 0.205 502 Q C 2.270 178.308 176.000 0.063 0.000 0.980 502 Q CA 1.573 57.389 55.803 0.022 0.000 0.862 502 Q CB -0.362 28.395 28.738 0.032 0.000 0.905 502 Q HN 0.693 nan 8.270 nan 0.000 0.429 503 Q N -0.160 119.682 119.800 0.069 0.000 2.364 503 Q HA -0.058 4.283 4.340 0.001 0.000 0.209 503 Q C 1.669 177.764 176.000 0.158 0.000 0.977 503 Q CA 0.592 56.454 55.803 0.099 0.000 0.885 503 Q CB 0.115 28.929 28.738 0.128 0.000 0.941 503 Q HN 0.378 nan 8.270 nan 0.000 0.464 504 L N 0.159 121.483 121.223 0.167 0.000 2.592 504 L HA 0.193 4.534 4.340 0.001 0.000 0.227 504 L C 0.341 177.307 176.870 0.159 0.000 1.127 504 L CA -0.129 54.850 54.840 0.232 0.000 0.884 504 L CB 0.368 42.544 42.059 0.194 0.000 1.065 504 L HN 0.080 nan 8.230 nan 0.000 0.457 505 I N 1.020 121.682 120.570 0.153 0.000 2.297 505 I HA 0.269 4.440 4.170 0.001 0.000 0.291 505 I C 0.693 176.874 176.117 0.106 0.000 1.033 505 I CA -0.426 60.922 61.300 0.080 0.000 1.253 505 I CB 1.221 39.270 38.000 0.082 0.000 1.396 505 I HN -0.046 nan 8.210 nan 0.000 0.476 506 A N 7.995 130.802 122.820 -0.021 0.000 2.477 506 A HA 0.299 4.620 4.320 0.001 0.000 0.246 506 A C 0.106 177.851 177.584 0.268 0.000 1.078 506 A CA -0.182 51.923 52.037 0.114 0.000 0.770 506 A CB 0.176 19.102 19.000 -0.123 0.000 1.011 506 A HN 0.672 nan 8.150 nan 0.000 0.494 507 K N 2.052 122.618 120.400 0.277 0.000 2.138 507 K HA 0.377 4.698 4.320 0.001 0.000 0.263 507 K C -0.690 175.990 176.600 0.134 0.000 0.965 507 K CA -0.934 55.486 56.287 0.222 0.000 0.868 507 K CB 1.708 34.282 32.500 0.124 0.000 1.083 507 K HN 0.547 nan 8.250 nan 0.000 0.443 508 L N 2.357 123.563 121.223 -0.030 0.000 2.559 508 L HA -0.046 4.295 4.340 0.001 0.000 0.274 508 L C -0.309 176.439 176.870 -0.202 0.000 1.205 508 L CA 0.915 55.507 54.840 -0.412 0.000 0.907 508 L CB -0.144 41.756 42.059 -0.265 0.000 1.153 508 L HN 0.547 nan 8.230 nan 0.000 0.490 509 D N 5.077 125.339 120.400 -0.230 0.000 2.432 509 D HA 0.172 4.813 4.640 0.001 0.000 0.265 509 D C 0.875 177.119 176.300 -0.093 0.000 1.160 509 D CA -0.351 53.590 54.000 -0.099 0.000 0.911 509 D CB 0.668 41.447 40.800 -0.035 0.000 1.052 509 D HN 0.487 nan 8.370 nan 0.000 0.508 510 M N 1.231 120.783 119.600 -0.080 0.000 2.279 510 M HA -0.098 4.383 4.480 0.001 0.000 0.264 510 M C 1.146 177.423 176.300 -0.038 0.000 1.062 510 M CA 0.840 56.104 55.300 -0.060 0.000 1.099 510 M CB -0.554 32.017 32.600 -0.049 0.000 1.394 510 M HN 0.363 nan 8.290 nan 0.000 0.426 511 N N 0.286 118.967 118.700 -0.033 0.000 2.396 511 N HA -0.116 4.625 4.740 0.001 0.000 0.180 511 N C 1.149 176.644 175.510 -0.025 0.000 1.028 511 N CA 0.879 53.914 53.050 -0.025 0.000 0.893 511 N CB -0.378 38.096 38.487 -0.022 0.000 0.967 511 N HN 0.366 nan 8.380 nan 0.000 0.440 512 N N 0.503 119.189 118.700 -0.024 0.000 2.299 512 N HA 0.146 4.887 4.740 0.001 0.000 0.187 512 N C -0.106 175.402 175.510 -0.004 0.000 1.099 512 N CA -0.177 52.864 53.050 -0.015 0.000 0.867 512 N CB 0.266 38.748 38.487 -0.008 0.000 0.974 512 N HN 0.148 nan 8.380 nan 0.000 0.477 513 A N 0.171 122.984 122.820 -0.012 0.000 2.386 513 A HA 0.310 4.631 4.320 0.001 0.000 0.246 513 A C -0.142 177.442 177.584 0.002 0.000 1.089 513 A CA -0.102 51.932 52.037 -0.004 0.000 0.790 513 A CB 0.118 19.107 19.000 -0.020 0.000 1.042 513 A HN 0.275 nan 8.150 nan 0.000 0.497 514 N N 1.304 120.010 118.700 0.010 0.000 2.558 514 N HA 0.416 5.157 4.740 0.001 0.000 0.242 514 N C -2.890 172.624 175.510 0.007 0.000 0.979 514 N CA -1.476 51.580 53.050 0.010 0.000 0.931 514 N CB 1.050 39.548 38.487 0.020 0.000 1.122 514 N HN 0.263 nan 8.380 nan 0.000 0.508 515 P HA -0.036 nan 4.420 nan 0.000 0.264 515 P C 0.472 177.773 177.300 0.002 0.000 1.179 515 P CA 0.267 63.367 63.100 -0.000 0.000 0.763 515 P CB 0.382 32.080 31.700 -0.002 0.000 0.806 516 M N -0.533 119.068 119.600 0.001 0.000 2.703 516 M HA -0.279 4.202 4.480 0.001 0.000 0.186 516 M C 0.308 176.611 176.300 0.005 0.000 0.582 516 M CA 1.458 56.759 55.300 0.002 0.000 0.578 516 M CB -1.962 30.639 32.600 0.002 0.000 2.115 516 M HN 0.515 nan 8.290 nan 0.000 0.611 517 D N -0.364 120.041 120.400 0.008 0.000 3.093 517 D HA 0.248 4.888 4.640 0.001 0.000 0.206 517 D C 0.132 176.443 176.300 0.018 0.000 1.512 517 D CA 1.519 55.527 54.000 0.013 0.000 1.420 517 D CB 0.754 41.563 40.800 0.016 0.000 1.166 517 D HN 0.586 nan 8.370 nan 0.000 0.285 518 C N 0.707 120.021 119.300 0.023 0.000 3.239 518 C HA 0.779 5.239 4.460 0.001 0.000 0.317 518 C C -0.046 174.964 174.990 0.033 0.000 1.310 518 C CA -1.299 57.739 59.018 0.034 0.000 1.371 518 C CB 0.286 28.057 27.740 0.051 0.000 1.714 518 C HN 0.367 nan 8.230 nan 0.000 0.473 519 L N 1.788 123.037 121.223 0.043 0.000 2.469 519 L HA 0.768 5.109 4.340 0.001 0.000 0.253 519 L C 0.695 177.601 176.870 0.059 0.000 1.143 519 L CA -0.034 54.819 54.840 0.022 0.000 0.804 519 L CB 1.024 43.091 42.059 0.014 0.000 1.214 519 L HN 1.093 nan 8.230 nan 0.000 0.476 520 A N 0.199 123.015 122.820 -0.006 0.000 2.539 520 A HA 0.739 5.060 4.320 0.001 0.000 0.296 520 A C -1.908 175.625 177.584 -0.085 0.000 1.073 520 A CA -0.354 51.718 52.037 0.059 0.000 0.700 520 A CB 1.316 20.344 19.000 0.045 0.000 1.296 520 A HN 0.495 nan 8.150 nan 0.000 0.405 521 Y N -0.109 120.283 120.300 0.154 0.000 2.462 521 Y HA 0.685 5.235 4.550 0.001 0.000 0.346 521 Y C 0.233 176.225 175.900 0.154 0.000 0.976 521 Y CA -0.437 57.764 58.100 0.168 0.000 1.044 521 Y CB 2.294 40.895 38.460 0.234 0.000 1.230 521 Y HN 0.805 nan 8.280 nan 0.000 0.455 522 R N 2.716 123.379 120.500 0.272 0.000 2.393 522 R HA 0.595 4.936 4.340 0.001 0.000 0.310 522 R C -2.239 174.234 176.300 0.287 0.000 0.968 522 R CA -0.456 55.769 56.100 0.208 0.000 0.867 522 R CB 0.581 30.951 30.300 0.117 0.000 1.124 522 R HN 0.561 nan 8.270 nan 0.000 0.450 523 F N 4.475 124.474 119.950 0.082 0.000 2.828 523 F HA 0.410 4.938 4.527 0.001 0.000 0.355 523 F C -1.425 174.426 175.800 0.086 0.000 1.200 523 F CA -0.898 57.126 58.000 0.040 0.000 1.062 523 F CB 1.225 40.197 39.000 -0.047 0.000 1.351 523 F HN 0.557 nan 8.300 nan 0.000 0.504 524 D N 6.328 126.517 120.400 -0.352 0.000 2.175 524 D HA 0.503 5.144 4.640 0.001 0.000 0.248 524 D C -0.286 175.672 176.300 -0.570 0.000 1.047 524 D CA 0.084 53.906 54.000 -0.296 0.000 0.883 524 D CB 2.556 43.263 40.800 -0.154 0.000 1.180 524 D HN 0.408 nan 8.370 nan 0.000 0.438 525 I N 0.923 121.270 120.570 -0.372 0.000 2.474 525 I HA 0.261 4.431 4.170 0.001 0.000 0.294 525 I C -0.476 175.555 176.117 -0.144 0.000 1.005 525 I CA -0.946 60.157 61.300 -0.329 0.000 1.113 525 I CB 2.204 40.066 38.000 -0.230 0.000 1.289 525 I HN -0.078 nan 8.210 nan 0.000 0.436 526 V N 6.737 126.591 119.914 -0.100 0.000 2.384 526 V HA 0.451 4.572 4.120 0.001 0.000 0.287 526 V C 0.111 176.209 176.094 0.007 0.000 1.020 526 V CA -0.547 61.728 62.300 -0.043 0.000 0.850 526 V CB 1.371 33.164 31.823 -0.050 0.000 0.987 526 V HN 0.485 nan 8.190 nan 0.000 0.436 527 L N 3.792 125.034 121.223 0.031 0.000 2.400 527 L HA 0.607 4.948 4.340 0.001 0.000 0.264 527 L C 0.719 177.640 176.870 0.085 0.000 1.061 527 L CA -1.020 53.861 54.840 0.068 0.000 0.799 527 L CB 1.031 43.136 42.059 0.076 0.000 1.240 527 L HN 0.544 nan 8.230 nan 0.000 0.461 528 R N 0.252 120.822 120.500 0.117 0.000 2.638 528 R HA 0.092 4.433 4.340 0.001 0.000 0.268 528 R C 0.295 176.737 176.300 0.236 0.000 1.006 528 R CA 0.028 56.222 56.100 0.156 0.000 1.088 528 R CB 0.016 30.436 30.300 0.200 0.000 0.950 528 R HN 0.798 nan 8.270 nan 0.000 0.419 529 G N 1.729 110.612 108.800 0.138 0.000 2.365 529 G HA2 -0.021 3.940 3.960 0.001 0.000 0.249 529 G HA3 -0.021 3.940 3.960 0.001 0.000 0.249 529 G C -0.592 174.494 174.900 0.309 0.000 1.288 529 G CA -0.315 44.900 45.100 0.192 0.000 0.887 529 G HN 0.550 nan 8.290 nan 0.000 0.524 530 Q N 1.183 121.117 119.800 0.224 0.000 2.290 530 Q HA 0.526 4.867 4.340 0.001 0.000 0.259 530 Q C 0.280 176.137 176.000 -0.237 0.000 0.941 530 Q CA -0.829 54.815 55.803 -0.264 0.000 0.912 530 Q CB 0.870 29.492 28.738 -0.193 0.000 1.244 530 Q HN 0.774 nan 8.270 nan 0.000 0.441 531 R N 0.229 120.520 120.500 -0.347 0.000 2.836 531 R HA 0.756 5.097 4.340 0.001 0.000 0.269 531 R C -1.249 174.863 176.300 -0.313 0.000 1.010 531 R CA -0.883 55.023 56.100 -0.323 0.000 0.930 531 R CB 0.766 30.915 30.300 -0.252 0.000 1.218 531 R HN 0.372 nan 8.270 nan 0.000 0.473 532 K N 0.459 120.699 120.400 -0.267 0.000 2.154 532 K HA 0.304 4.625 4.320 0.001 0.000 0.264 532 K C 0.210 176.640 176.600 -0.284 0.000 1.008 532 K CA -0.074 56.078 56.287 -0.226 0.000 0.937 532 K CB 0.517 32.914 32.500 -0.171 0.000 1.002 532 K HN 0.779 nan 8.250 nan 0.000 0.469 533 T N -0.287 114.124 114.554 -0.238 0.000 2.913 533 T HA 0.520 4.871 4.350 0.001 0.000 0.297 533 T C 0.010 174.563 174.700 -0.245 0.000 1.029 533 T CA -0.066 61.873 62.100 -0.267 0.000 1.104 533 T CB 0.139 68.924 68.868 -0.139 0.000 0.964 533 T HN 1.005 nan 8.240 nan 0.000 0.532 534 H N -0.715 118.318 119.070 -0.062 0.000 2.961 534 H HA 0.497 5.054 4.556 0.001 0.000 0.371 534 H C -0.303 175.030 175.328 0.008 0.000 1.190 534 H CA -2.513 53.442 56.048 -0.155 0.000 1.138 534 H CB -0.123 29.541 29.762 -0.163 0.000 1.816 534 H HN 0.557 nan 8.280 nan 0.000 0.551 535 F N -0.966 119.092 119.950 0.180 0.000 3.054 535 F HA -0.278 4.250 4.527 0.001 0.000 0.264 535 F C 0.600 176.452 175.800 0.087 0.000 0.956 535 F CA 1.262 59.320 58.000 0.096 0.000 0.882 535 F CB -1.638 37.393 39.000 0.050 0.000 0.841 535 F HN 0.678 nan 8.300 nan 0.000 0.720 536 E N 0.000 120.300 120.200 0.167 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.467 56.400 0.112 0.000 0.976 536 E CB 0.000 29.732 29.700 0.053 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440