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 3pcj_1_P 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 0.000 177.299 177.300 -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 -0.023 122.795 122.820 -0.003 0.000 2.386 302 A HA 0.655 4.977 4.320 0.002 0.000 0.248 302 A C 0.171 177.759 177.584 0.007 0.000 1.082 302 A CA 0.715 52.753 52.037 0.002 0.000 0.789 302 A CB -0.089 18.909 19.000 -0.002 0.000 1.025 302 A HN 0.949 nan 8.150 nan 0.000 0.490 303 Q N 0.193 120.000 119.800 0.012 0.000 2.423 303 Q HA 0.532 4.874 4.340 0.002 0.000 0.278 303 Q C -0.963 175.049 176.000 0.021 0.000 1.097 303 Q CA -0.271 55.539 55.803 0.012 0.000 0.809 303 Q CB 1.199 29.939 28.738 0.004 0.000 1.391 303 Q HN 0.894 nan 8.270 nan 0.000 0.428 304 D N 0.486 120.897 120.400 0.019 0.000 2.435 304 D HA 0.218 4.859 4.640 0.002 0.000 0.230 304 D C 0.137 176.439 176.300 0.004 0.000 1.215 304 D CA 0.307 54.322 54.000 0.025 0.000 0.947 304 D CB 0.093 40.907 40.800 0.024 0.000 1.048 304 D HN 0.625 nan 8.370 nan 0.000 0.512 305 N N 0.623 119.321 118.700 -0.003 0.000 2.143 305 N HA 0.144 4.885 4.740 0.002 0.000 0.222 305 N C -0.794 174.666 175.510 -0.083 0.000 1.264 305 N CA -0.562 52.465 53.050 -0.039 0.000 0.897 305 N CB 0.992 39.458 38.487 -0.035 0.000 1.092 305 N HN 0.012 nan 8.380 nan 0.000 0.516 306 S N -0.104 115.543 115.700 -0.090 0.000 2.570 306 S HA 0.601 5.072 4.470 0.002 0.000 0.286 306 S C -1.055 173.408 174.600 -0.228 0.000 1.099 306 S CA -0.838 57.219 58.200 -0.239 0.000 0.913 306 S CB 1.960 64.930 63.200 -0.385 0.000 1.085 306 S HN 0.041 nan 8.310 nan 0.000 0.480 307 R N 0.801 121.081 120.500 -0.366 0.000 2.711 307 R HA 0.604 4.945 4.340 0.002 0.000 0.284 307 R C -1.638 174.405 176.300 -0.428 0.000 0.968 307 R CA -0.562 55.413 56.100 -0.208 0.000 0.924 307 R CB 0.881 31.097 30.300 -0.139 0.000 1.162 307 R HN 0.529 nan 8.270 nan 0.000 0.465 308 F N 0.319 120.286 119.950 0.028 0.000 2.482 308 F HA 0.318 4.846 4.527 0.002 0.000 0.331 308 F C 0.546 176.370 175.800 0.039 0.000 1.115 308 F CA -1.098 56.929 58.000 0.044 0.000 0.955 308 F CB 1.420 40.443 39.000 0.037 0.000 1.136 308 F HN 0.013 nan 8.300 nan 0.000 0.452 309 V N 4.966 124.980 119.914 0.168 0.000 2.644 309 V HA -0.110 4.012 4.120 0.002 0.000 0.305 309 V C 0.763 176.916 176.094 0.100 0.000 1.053 309 V CA -0.187 62.165 62.300 0.086 0.000 1.186 309 V CB -0.456 31.362 31.823 -0.008 0.000 0.895 309 V HN 0.363 nan 8.190 nan 0.000 0.490 310 I N 4.890 125.506 120.570 0.077 0.000 2.872 310 I HA 0.039 4.210 4.170 0.002 0.000 0.291 310 I C 1.114 177.275 176.117 0.073 0.000 1.216 310 I CA 0.423 61.767 61.300 0.075 0.000 1.424 310 I CB -0.312 37.724 38.000 0.060 0.000 1.351 310 I HN 0.631 nan 8.210 nan 0.000 0.592 311 R N 2.991 123.546 120.500 0.091 0.000 2.438 311 R HA 0.059 4.400 4.340 0.002 0.000 0.287 311 R C -0.298 176.092 176.300 0.150 0.000 1.077 311 R CA -0.456 55.727 56.100 0.137 0.000 1.034 311 R CB 0.377 30.752 30.300 0.125 0.000 0.993 311 R HN 0.463 nan 8.270 nan 0.000 0.459 312 D N 2.610 123.123 120.400 0.188 0.000 2.428 312 D HA 0.062 4.704 4.640 0.002 0.000 0.221 312 D C 0.409 176.884 176.300 0.293 0.000 1.123 312 D CA -0.214 53.885 54.000 0.165 0.000 0.869 312 D CB 0.649 41.490 40.800 0.068 0.000 1.032 312 D HN 0.343 nan 8.370 nan 0.000 0.506 313 R N 2.703 123.341 120.500 0.231 0.000 2.323 313 R HA 0.097 4.438 4.340 0.002 0.000 0.198 313 R C 0.803 177.216 176.300 0.190 0.000 0.988 313 R CA 0.107 56.344 56.100 0.228 0.000 1.041 313 R CB 0.252 30.639 30.300 0.145 0.000 0.926 313 R HN 0.375 nan 8.270 nan 0.000 0.476 314 N N -0.496 118.316 118.700 0.187 0.000 2.388 314 N HA -0.089 4.652 4.740 0.002 0.000 0.176 314 N C 0.971 176.598 175.510 0.196 0.000 1.062 314 N CA 0.374 53.518 53.050 0.156 0.000 0.895 314 N CB 0.212 38.775 38.487 0.126 0.000 1.018 314 N HN 0.376 nan 8.380 nan 0.000 0.456 315 W N 2.023 123.312 121.300 -0.018 0.000 2.444 315 W HA -0.020 4.640 4.660 0.000 0.000 0.308 315 W C 0.398 176.830 176.519 -0.146 0.000 1.183 315 W CA 0.794 58.074 57.345 -0.108 0.000 1.340 315 W CB -0.158 29.191 29.460 -0.185 0.000 1.138 315 W HN 0.007 nan 8.180 nan 0.000 0.510 316 H N 1.355 120.510 119.070 0.141 0.000 2.679 316 H HA 0.092 4.650 4.556 0.003 0.000 0.369 316 H C -1.729 173.601 175.328 0.002 0.000 1.178 316 H CA -0.946 55.123 56.048 0.036 0.000 1.419 316 H CB -0.081 29.738 29.762 0.094 0.000 1.458 316 H HN -0.087 nan 8.280 nan 0.000 0.605 317 P HA -0.004 nan 4.420 nan 0.000 0.269 317 P C 0.090 177.452 177.300 0.104 0.000 1.215 317 P CA -0.258 62.888 63.100 0.076 0.000 0.780 317 P CB 1.118 32.862 31.700 0.074 0.000 0.898 318 K N 0.985 121.434 120.400 0.082 0.000 2.102 318 K HA 0.328 4.649 4.320 0.002 0.000 0.244 318 K C 1.501 178.147 176.600 0.076 0.000 1.021 318 K CA -0.408 55.925 56.287 0.076 0.000 0.913 318 K CB 0.374 32.911 32.500 0.061 0.000 1.062 318 K HN 0.435 nan 8.250 nan 0.000 0.485 319 A N 1.060 123.917 122.820 0.061 0.000 1.855 319 A HA -0.097 4.225 4.320 0.002 0.000 0.215 319 A C 0.767 178.380 177.584 0.047 0.000 1.191 319 A CA 1.084 53.152 52.037 0.052 0.000 0.613 319 A CB -0.191 18.830 19.000 0.035 0.000 0.829 319 A HN 0.414 nan 8.150 nan 0.000 0.442 320 L N 1.755 123.002 121.223 0.039 0.000 2.264 320 L HA 0.480 4.821 4.340 0.002 0.000 0.287 320 L C -0.168 176.730 176.870 0.046 0.000 1.039 320 L CA 0.597 55.455 54.840 0.029 0.000 0.829 320 L CB 0.936 43.005 42.059 0.017 0.000 1.211 320 L HN 0.233 nan 8.230 nan 0.000 0.427 321 T N 2.915 117.507 114.554 0.064 0.000 3.226 321 T HA 0.386 4.737 4.350 0.002 0.000 0.378 321 T C -1.906 172.851 174.700 0.095 0.000 1.380 321 T CA -1.362 60.793 62.100 0.092 0.000 1.396 321 T CB 0.821 69.776 68.868 0.145 0.000 1.044 321 T HN 0.447 nan 8.240 nan 0.000 0.586 322 P HA -0.111 nan 4.420 nan 0.000 0.220 322 P C 0.776 178.107 177.300 0.053 0.000 1.144 322 P CA 1.022 64.143 63.100 0.035 0.000 0.800 322 P CB 0.234 31.942 31.700 0.014 0.000 0.772 323 D N -1.764 118.686 120.400 0.083 0.000 2.219 323 D HA -0.139 4.503 4.640 0.002 0.000 0.205 323 D C 0.562 176.959 176.300 0.163 0.000 0.970 323 D CA 0.860 54.910 54.000 0.085 0.000 0.851 323 D CB -0.614 40.230 40.800 0.074 0.000 0.943 323 D HN 0.238 nan 8.370 nan 0.000 0.488 324 Y N 2.437 122.772 120.300 0.058 0.000 2.802 324 Y HA 0.176 4.727 4.550 0.002 0.000 0.330 324 Y C 1.091 177.041 175.900 0.083 0.000 1.193 324 Y CA -1.079 57.096 58.100 0.125 0.000 1.427 324 Y CB -0.437 38.117 38.460 0.157 0.000 1.357 324 Y HN -0.248 nan 8.280 nan 0.000 0.501 325 K N 1.163 121.585 120.400 0.037 0.000 2.107 325 K HA -0.227 4.094 4.320 0.002 0.000 0.211 325 K C 1.576 178.074 176.600 -0.170 0.000 1.049 325 K CA 2.361 58.608 56.287 -0.066 0.000 0.927 325 K CB -0.100 32.371 32.500 -0.049 0.000 0.714 325 K HN 0.512 nan 8.250 nan 0.000 0.452 326 T N 0.653 115.031 114.554 -0.294 0.000 2.929 326 T HA -0.112 4.240 4.350 0.002 0.000 0.271 326 T C 1.954 176.442 174.700 -0.353 0.000 1.085 326 T CA 1.502 63.422 62.100 -0.299 0.000 1.125 326 T CB -0.205 68.527 68.868 -0.227 0.000 0.874 326 T HN 0.416 nan 8.240 nan 0.000 0.494 327 S N 0.898 116.288 115.700 -0.516 0.000 2.515 327 S HA 0.053 4.524 4.470 0.002 0.000 0.231 327 S C 1.952 176.470 174.600 -0.136 0.000 0.987 327 S CA 0.173 58.197 58.200 -0.293 0.000 0.936 327 S CB -0.703 62.356 63.200 -0.234 0.000 0.766 327 S HN 0.507 nan 8.310 nan 0.000 0.528 328 I N 1.881 122.378 120.570 -0.122 0.000 2.099 328 I HA -0.154 4.018 4.170 0.002 0.000 0.239 328 I C 2.907 178.993 176.117 -0.051 0.000 1.066 328 I CA 1.608 62.869 61.300 -0.066 0.000 1.324 328 I CB -0.550 37.417 38.000 -0.054 0.000 1.037 328 I HN 0.488 nan 8.210 nan 0.000 0.401 329 A N 0.080 122.866 122.820 -0.057 0.000 2.218 329 A HA 0.085 4.406 4.320 0.002 0.000 0.209 329 A C 1.752 179.313 177.584 -0.038 0.000 1.168 329 A CA 0.245 52.257 52.037 -0.041 0.000 0.804 329 A CB -0.187 18.790 19.000 -0.037 0.000 0.834 329 A HN 0.337 nan 8.150 nan 0.000 0.482 330 R N 0.592 121.060 120.500 -0.052 0.000 2.633 330 R HA 0.173 4.514 4.340 0.002 0.000 0.348 330 R C -0.541 175.743 176.300 -0.027 0.000 1.100 330 R CA 0.414 56.490 56.100 -0.040 0.000 1.068 330 R CB 0.327 30.598 30.300 -0.049 0.000 1.351 330 R HN 0.459 nan 8.270 nan 0.000 0.575 331 S N 0.389 116.076 115.700 -0.022 0.000 2.532 331 S HA 0.534 5.005 4.470 0.002 0.000 0.299 331 S C -2.496 172.103 174.600 -0.002 0.000 1.105 331 S CA -1.662 56.534 58.200 -0.007 0.000 1.018 331 S CB 2.125 65.322 63.200 -0.006 0.000 1.021 331 S HN -0.063 nan 8.310 nan 0.000 0.483 332 P HA 0.277 nan 4.420 nan 0.000 0.268 332 P C 0.169 177.473 177.300 0.007 0.000 1.204 332 P CA -0.464 62.639 63.100 0.005 0.000 0.768 332 P CB 0.622 32.327 31.700 0.008 0.000 0.842 333 R N 0.574 121.077 120.500 0.005 0.000 2.210 333 R HA 0.091 4.433 4.340 0.002 0.000 0.203 333 R C 0.914 177.219 176.300 0.008 0.000 1.010 333 R CA 0.583 56.687 56.100 0.006 0.000 1.008 333 R CB 0.090 30.392 30.300 0.003 0.000 0.923 333 R HN 0.593 nan 8.270 nan 0.000 0.469 334 Q N 0.146 119.951 119.800 0.009 0.000 2.256 334 Q HA 0.446 4.787 4.340 0.002 0.000 0.232 334 Q C -0.365 175.642 176.000 0.013 0.000 0.965 334 Q CA -0.404 55.405 55.803 0.010 0.000 0.908 334 Q CB 1.153 29.896 28.738 0.009 0.000 1.209 334 Q HN 0.045 nan 8.270 nan 0.000 0.489 335 A N 1.438 124.266 122.820 0.014 0.000 2.371 335 A HA 0.372 4.693 4.320 0.002 0.000 0.257 335 A C 0.137 177.731 177.584 0.017 0.000 1.089 335 A CA -0.467 51.580 52.037 0.017 0.000 0.794 335 A CB 0.098 19.109 19.000 0.018 0.000 1.029 335 A HN 0.657 nan 8.150 nan 0.000 0.488 336 L N 1.554 122.789 121.223 0.019 0.000 2.483 336 L HA 0.119 4.460 4.340 0.002 0.000 0.275 336 L C -0.179 176.702 176.870 0.018 0.000 1.220 336 L CA -0.212 54.639 54.840 0.018 0.000 0.833 336 L CB 0.410 42.481 42.059 0.021 0.000 1.102 336 L HN 0.400 nan 8.230 nan 0.000 0.490 337 V N 2.140 122.064 119.914 0.017 0.000 2.333 337 V HA 0.140 4.261 4.120 0.002 0.000 0.274 337 V C 0.266 176.372 176.094 0.020 0.000 1.028 337 V CA -0.387 61.923 62.300 0.017 0.000 0.851 337 V CB 1.307 33.139 31.823 0.015 0.000 1.000 337 V HN 0.814 nan 8.190 nan 0.000 0.456 338 S N 6.772 122.485 115.700 0.022 0.000 2.564 338 S HA 0.635 5.107 4.470 0.002 0.000 0.278 338 S C -0.118 174.497 174.600 0.025 0.000 1.333 338 S CA -0.277 57.938 58.200 0.026 0.000 1.048 338 S CB 0.524 63.741 63.200 0.029 0.000 0.900 338 S HN 0.712 nan 8.310 nan 0.000 0.505 339 I N -0.357 120.229 120.570 0.027 0.000 2.769 339 I HA 0.641 4.812 4.170 0.002 0.000 0.298 339 I C -2.591 173.546 176.117 0.033 0.000 1.128 339 I CA -2.572 58.745 61.300 0.027 0.000 1.031 339 I CB 1.596 39.609 38.000 0.023 0.000 1.235 339 I HN 0.360 nan 8.210 nan 0.000 0.423 340 P HA 0.191 nan 4.420 nan 0.000 0.272 340 P C -1.177 176.149 177.300 0.044 0.000 1.230 340 P CA -0.139 62.985 63.100 0.040 0.000 0.788 340 P CB 0.638 32.359 31.700 0.036 0.000 0.949 341 Q N 0.408 120.241 119.800 0.055 0.000 2.288 341 Q HA 0.410 4.751 4.340 0.002 0.000 0.254 341 Q C 0.337 176.370 176.000 0.056 0.000 0.932 341 Q CA -0.240 55.603 55.803 0.067 0.000 0.902 341 Q CB 0.949 29.750 28.738 0.105 0.000 1.203 341 Q HN 0.605 nan 8.270 nan 0.000 0.415 342 S N 0.998 116.728 115.700 0.051 0.000 2.775 342 S HA 0.405 4.877 4.470 0.002 0.000 0.306 342 S C 0.656 175.284 174.600 0.047 0.000 1.153 342 S CA -0.913 57.312 58.200 0.041 0.000 0.867 342 S CB 0.533 63.751 63.200 0.029 0.000 1.198 342 S HN 0.756 nan 8.310 nan 0.000 0.523 343 I N 1.134 121.726 120.570 0.036 0.000 2.423 343 I HA -0.167 4.004 4.170 0.002 0.000 0.254 343 I C 2.061 178.195 176.117 0.029 0.000 1.151 343 I CA 1.335 62.656 61.300 0.035 0.000 1.421 343 I CB -0.322 37.692 38.000 0.023 0.000 1.079 343 I HN 0.740 nan 8.210 nan 0.000 0.431 344 S N 0.493 116.206 115.700 0.022 0.000 2.382 344 S HA -0.196 4.275 4.470 0.002 0.000 0.228 344 S C 1.656 176.260 174.600 0.007 0.000 1.027 344 S CA 1.705 59.913 58.200 0.012 0.000 0.991 344 S CB -0.119 63.087 63.200 0.011 0.000 0.823 344 S HN 0.531 nan 8.310 nan 0.000 0.469 345 E N 0.016 120.226 120.200 0.016 0.000 2.251 345 E HA 0.032 4.383 4.350 0.002 0.000 0.194 345 E C 2.097 178.694 176.600 -0.005 0.000 0.964 345 E CA 1.069 57.471 56.400 0.003 0.000 0.868 345 E CB -0.248 29.464 29.700 0.020 0.000 0.828 345 E HN 0.582 nan 8.360 nan 0.000 0.481 346 T N -1.491 113.108 114.554 0.074 0.000 3.169 346 T HA 0.090 4.442 4.350 0.002 0.000 0.250 346 T C 0.719 175.512 174.700 0.155 0.000 1.111 346 T CA 0.257 62.478 62.100 0.202 0.000 1.010 346 T CB -0.445 68.606 68.868 0.305 0.000 0.984 346 T HN 0.128 nan 8.240 nan 0.000 0.537 347 T N -2.167 112.414 114.554 0.045 0.000 2.930 347 T HA 0.816 5.167 4.350 0.002 0.000 0.290 347 T C -0.057 174.627 174.700 -0.027 0.000 1.052 347 T CA -0.464 61.650 62.100 0.024 0.000 1.017 347 T CB 2.003 70.883 68.868 0.021 0.000 1.137 347 T HN 0.522 nan 8.240 nan 0.000 0.511 348 G N 0.459 109.236 108.800 -0.038 0.000 2.495 348 G HA2 0.651 4.612 3.960 0.002 0.000 0.294 348 G HA3 0.651 4.612 3.960 0.002 0.000 0.294 348 G C -3.132 171.696 174.900 -0.120 0.000 1.397 348 G CA -1.082 43.980 45.100 -0.065 0.000 0.790 348 G HN 0.802 nan 8.290 nan 0.000 0.486 349 P HA 0.277 nan 4.420 nan 0.000 0.275 349 P C -1.101 175.854 177.300 -0.575 0.000 1.228 349 P CA -0.431 62.398 63.100 -0.452 0.000 0.786 349 P CB 1.248 32.531 31.700 -0.694 0.000 0.927 350 N N 1.717 120.095 118.700 -0.537 0.000 2.417 350 N HA 0.191 4.932 4.740 0.002 0.000 0.274 350 N C -0.636 174.600 175.510 -0.457 0.000 0.987 350 N CA -0.569 52.266 53.050 -0.358 0.000 0.912 350 N CB 0.174 38.560 38.487 -0.169 0.000 1.177 350 N HN 0.137 nan 8.380 nan 0.000 0.490 351 F N 1.364 121.333 119.950 0.032 0.000 2.660 351 F HA 0.241 4.769 4.527 0.002 0.000 0.302 351 F C 2.067 177.902 175.800 0.058 0.000 1.103 351 F CA -0.240 57.797 58.000 0.061 0.000 1.340 351 F CB 0.021 39.107 39.000 0.144 0.000 1.048 351 F HN 0.428 nan 8.300 nan 0.000 0.551 352 S N -0.581 115.130 115.700 0.018 0.000 2.402 352 S HA -0.244 4.227 4.470 0.002 0.000 0.233 352 S C 1.270 175.737 174.600 -0.223 0.000 1.030 352 S CA 1.613 59.729 58.200 -0.140 0.000 1.003 352 S CB -0.494 62.458 63.200 -0.413 0.000 0.813 352 S HN 0.587 nan 8.310 nan 0.000 0.477 353 H N -0.722 118.414 119.070 0.109 0.000 2.520 353 H HA 0.367 4.925 4.556 0.002 0.000 0.284 353 H C -0.051 175.267 175.328 -0.017 0.000 1.037 353 H CA -0.629 55.449 56.048 0.050 0.000 1.168 353 H CB 0.154 29.930 29.762 0.023 0.000 1.497 353 H HN 0.161 nan 8.280 nan 0.000 0.547 354 L N 1.497 122.710 121.223 -0.016 0.000 2.426 354 L HA 0.278 4.619 4.340 0.002 0.000 0.271 354 L C 0.855 177.433 176.870 -0.485 0.000 1.169 354 L CA -0.032 54.637 54.840 -0.285 0.000 0.836 354 L CB 0.684 42.499 42.059 -0.406 0.000 1.112 354 L HN 0.179 nan 8.230 nan 0.000 0.465 355 G N 4.725 113.317 108.800 -0.346 0.000 2.448 355 G HA2 0.364 4.325 3.960 0.002 0.000 0.309 355 G HA3 0.364 4.325 3.960 0.002 0.000 0.309 355 G C -0.757 173.980 174.900 -0.273 0.000 1.027 355 G CA -0.379 44.596 45.100 -0.209 0.000 1.104 355 G HN 0.425 nan 8.290 nan 0.000 0.428 356 F N 1.711 121.681 119.950 0.033 0.000 2.396 356 F HA 0.488 5.017 4.527 0.002 0.000 0.343 356 F C 1.285 177.096 175.800 0.018 0.000 1.104 356 F CA -0.419 57.599 58.000 0.029 0.000 1.161 356 F CB 1.393 40.410 39.000 0.028 0.000 1.146 356 F HN 0.504 nan 8.300 nan 0.000 0.522 357 G N 0.748 109.666 108.800 0.197 0.000 2.606 357 G HA2 0.369 4.330 3.960 0.002 0.000 0.252 357 G HA3 0.369 4.330 3.960 0.002 0.000 0.252 357 G C 0.813 175.756 174.900 0.072 0.000 1.206 357 G CA -0.168 44.988 45.100 0.092 0.000 0.861 357 G HN 0.924 nan 8.290 nan 0.000 0.561 358 A N 0.124 122.888 122.820 -0.093 0.000 2.024 358 A HA -0.059 4.262 4.320 0.002 0.000 0.220 358 A C 1.360 178.799 177.584 -0.243 0.000 1.164 358 A CA 1.370 53.256 52.037 -0.251 0.000 0.643 358 A CB -0.285 18.385 19.000 -0.549 0.000 0.806 358 A HN 0.644 nan 8.150 nan 0.000 0.451 359 H N -1.287 117.893 119.070 0.183 0.000 2.549 359 H HA 0.178 4.735 4.556 0.002 0.000 0.253 359 H C -0.070 175.355 175.328 0.162 0.000 1.170 359 H CA -0.350 55.771 56.048 0.123 0.000 0.943 359 H CB -0.037 29.752 29.762 0.046 0.000 1.849 359 H HN 0.366 nan 8.280 nan 0.000 0.603 360 D N 0.257 120.869 120.400 0.352 0.000 2.218 360 D HA -0.123 4.518 4.640 0.002 0.000 0.204 360 D C 1.723 178.249 176.300 0.377 0.000 0.976 360 D CA 1.242 55.435 54.000 0.321 0.000 0.853 360 D CB -0.018 40.981 40.800 0.331 0.000 0.939 360 D HN 0.770 nan 8.370 nan 0.000 0.481 361 H N -2.600 116.607 119.070 0.229 0.000 2.549 361 H HA 0.268 4.825 4.556 0.002 0.000 0.279 361 H C -0.319 175.217 175.328 0.346 0.000 1.018 361 H CA -0.420 55.830 56.048 0.335 0.000 1.175 361 H CB 0.348 30.117 29.762 0.013 0.000 1.485 361 H HN -0.213 nan 8.280 nan 0.000 0.543 362 D N 1.269 121.544 120.400 -0.208 0.000 2.462 362 D HA 0.084 4.725 4.640 0.002 0.000 0.249 362 D C 0.388 176.694 176.300 0.010 0.000 1.117 362 D CA -0.609 53.293 54.000 -0.164 0.000 0.900 362 D CB 0.899 41.509 40.800 -0.317 0.000 1.039 362 D HN 0.223 nan 8.370 nan 0.000 0.516 363 L N 3.007 124.279 121.223 0.081 0.000 2.549 363 L HA -0.029 4.312 4.340 0.002 0.000 0.229 363 L C 1.909 178.867 176.870 0.147 0.000 1.158 363 L CA 0.538 55.425 54.840 0.078 0.000 0.842 363 L CB -0.319 41.794 42.059 0.089 0.000 0.952 363 L HN 0.417 nan 8.230 nan 0.000 0.452 364 L N -1.503 119.789 121.223 0.115 0.000 2.209 364 L HA 0.000 4.342 4.340 0.002 0.000 0.207 364 L C 1.895 178.796 176.870 0.052 0.000 1.094 364 L CA 1.522 56.427 54.840 0.108 0.000 0.790 364 L CB -0.202 41.895 42.059 0.063 0.000 0.932 364 L HN 0.200 nan 8.230 nan 0.000 0.447 365 L N -0.993 120.220 121.223 -0.017 0.000 2.642 365 L HA 0.133 4.474 4.340 0.002 0.000 0.233 365 L C 1.427 178.294 176.870 -0.005 0.000 1.077 365 L CA 0.183 54.973 54.840 -0.084 0.000 0.879 365 L CB -0.360 41.493 42.059 -0.343 0.000 1.151 365 L HN 0.301 nan 8.230 nan 0.000 0.495 366 N N 0.424 119.163 118.700 0.065 0.000 2.571 366 N HA -0.104 4.637 4.740 0.002 0.000 0.189 366 N C 0.040 175.638 175.510 0.147 0.000 1.154 366 N CA 0.440 53.564 53.050 0.123 0.000 0.907 366 N CB -0.060 38.509 38.487 0.136 0.000 0.977 366 N HN 0.244 nan 8.380 nan 0.000 0.449 372 L N 1.408 122.661 121.223 0.050 0.000 2.309 372 L HA 0.657 4.998 4.340 0.002 0.000 0.282 372 L C -1.911 175.000 176.870 0.068 0.000 1.036 372 L CA -2.079 52.794 54.840 0.056 0.000 0.806 372 L CB 1.382 43.460 42.059 0.031 0.000 1.220 372 L HN 0.309 nan 8.230 nan 0.000 0.429 373 P HA 0.206 nan 4.420 nan 0.000 0.269 373 P C -0.660 176.636 177.300 -0.007 0.000 1.215 373 P CA -0.009 63.139 63.100 0.080 0.000 0.780 373 P CB 0.478 32.267 31.700 0.147 0.000 0.898 374 I N 1.191 121.731 120.570 -0.049 0.000 2.353 374 I HA 0.624 4.796 4.170 0.002 0.000 0.293 374 I C 0.941 176.976 176.117 -0.137 0.000 0.992 374 I CA 0.491 61.749 61.300 -0.070 0.000 1.268 374 I CB 0.837 38.807 38.000 -0.050 0.000 1.387 374 I HN 0.600 nan 8.210 nan 0.000 0.478 375 G N 4.813 113.543 108.800 -0.118 0.000 2.369 375 G HA2 0.007 3.968 3.960 0.002 0.000 0.295 375 G HA3 0.007 3.968 3.960 0.002 0.000 0.295 375 G C -1.475 173.359 174.900 -0.111 0.000 1.298 375 G CA -1.001 44.011 45.100 -0.147 0.000 0.940 375 G HN 0.541 nan 8.290 nan 0.000 0.536 376 E N 0.601 120.729 120.200 -0.119 0.000 2.257 376 E HA 0.381 4.733 4.350 0.002 0.000 0.278 376 E C 0.254 176.821 176.600 -0.054 0.000 1.049 376 E CA -0.185 56.169 56.400 -0.076 0.000 0.876 376 E CB 0.942 30.595 29.700 -0.078 0.000 1.035 376 E HN 0.398 nan 8.360 nan 0.000 0.419 377 R N 3.359 123.849 120.500 -0.016 0.000 2.347 377 R HA 0.378 4.719 4.340 0.002 0.000 0.304 377 R C 0.170 176.507 176.300 0.061 0.000 1.072 377 R CA 0.009 56.120 56.100 0.019 0.000 0.980 377 R CB 0.089 30.403 30.300 0.022 0.000 0.986 377 R HN 0.555 nan 8.270 nan 0.000 0.448 378 I N -0.930 119.699 120.570 0.099 0.000 2.913 378 I HA 0.523 4.694 4.170 0.002 0.000 0.302 378 I C -0.906 175.330 176.117 0.198 0.000 1.246 378 I CA -1.255 60.150 61.300 0.175 0.000 1.010 378 I CB 2.074 40.234 38.000 0.268 0.000 1.259 378 I HN 0.410 nan 8.210 nan 0.000 0.434 379 I N 4.157 124.858 120.570 0.218 0.000 2.412 379 I HA 0.482 4.653 4.170 0.002 0.000 0.296 379 I C -0.695 175.608 176.117 0.310 0.000 0.987 379 I CA -1.096 60.342 61.300 0.230 0.000 1.180 379 I CB 2.016 40.109 38.000 0.155 0.000 1.340 379 I HN 0.306 nan 8.210 nan 0.000 0.455 380 V N 5.845 125.985 119.914 0.377 0.000 2.350 380 V HA 0.747 4.868 4.120 0.002 0.000 0.285 380 V C 0.072 176.407 176.094 0.402 0.000 1.014 380 V CA -0.301 62.268 62.300 0.449 0.000 0.831 380 V CB 1.168 33.310 31.823 0.532 0.000 1.000 380 V HN 0.868 nan 8.190 nan 0.000 0.433 381 A N 3.597 126.521 122.820 0.175 0.000 2.485 381 A HA 1.094 5.415 4.320 0.002 0.000 0.292 381 A C 0.028 177.430 177.584 -0.304 0.000 1.147 381 A CA -0.118 51.814 52.037 -0.175 0.000 0.750 381 A CB 2.241 21.191 19.000 -0.083 0.000 1.331 381 A HN 1.514 nan 8.150 nan 0.000 0.419 382 G N -0.509 107.916 108.800 -0.624 0.000 2.317 382 G HA2 0.510 4.471 3.960 0.002 0.000 0.293 382 G HA3 0.510 4.471 3.960 0.002 0.000 0.293 382 G C -1.567 173.174 174.900 -0.264 0.000 1.287 382 G CA -0.700 44.228 45.100 -0.286 0.000 0.850 382 G HN 0.773 nan 8.290 nan 0.000 0.515 383 R N -1.029 119.389 120.500 -0.135 0.000 2.807 383 R HA 0.699 5.041 4.340 0.002 0.000 0.276 383 R C -1.225 175.034 176.300 -0.068 0.000 0.979 383 R CA -0.655 55.289 56.100 -0.261 0.000 0.928 383 R CB 2.367 32.358 30.300 -0.515 0.000 1.191 383 R HN 0.403 nan 8.270 nan 0.000 0.471 384 V N 4.702 124.591 119.914 -0.042 0.000 2.370 384 V HA 0.404 4.525 4.120 0.002 0.000 0.283 384 V C -0.114 175.949 176.094 -0.051 0.000 1.023 384 V CA -0.504 61.794 62.300 -0.004 0.000 0.857 384 V CB 1.250 33.108 31.823 0.057 0.000 0.985 384 V HN 0.579 nan 8.190 nan 0.000 0.443 385 V N 1.619 121.506 119.914 -0.046 0.000 3.102 385 V HA 0.846 4.967 4.120 0.002 0.000 0.312 385 V C -0.657 175.439 176.094 0.003 0.000 1.135 385 V CA -0.861 61.421 62.300 -0.030 0.000 1.022 385 V CB 2.266 34.059 31.823 -0.050 0.000 1.056 385 V HN 0.773 nan 8.190 nan 0.000 0.436 386 D N 0.912 121.333 120.400 0.035 0.000 2.466 386 D HA 0.269 4.910 4.640 0.002 0.000 0.262 386 D C 0.803 177.102 176.300 -0.002 0.000 1.177 386 D CA -0.328 53.706 54.000 0.055 0.000 1.035 386 D CB 0.987 41.865 40.800 0.131 0.000 1.105 386 D HN 0.634 nan 8.370 nan 0.000 0.551 387 Q N -1.287 118.468 119.800 -0.075 0.000 2.291 387 Q HA -0.156 4.186 4.340 0.002 0.000 0.206 387 Q C 1.013 176.850 176.000 -0.270 0.000 0.976 387 Q CA 1.270 56.939 55.803 -0.223 0.000 0.875 387 Q CB -0.356 28.189 28.738 -0.322 0.000 0.927 387 Q HN 0.532 nan 8.270 nan 0.000 0.450 388 Y N -0.821 119.467 120.300 -0.020 0.000 2.490 388 Y HA 0.173 4.724 4.550 0.002 0.000 0.281 388 Y C 1.590 177.476 175.900 -0.024 0.000 1.174 388 Y CA 0.486 58.572 58.100 -0.024 0.000 1.295 388 Y CB 0.329 38.774 38.460 -0.024 0.000 1.062 388 Y HN 0.176 nan 8.280 nan 0.000 0.522 389 G N 0.614 109.460 108.800 0.077 0.000 2.136 389 G HA2 -0.315 3.646 3.960 0.002 0.000 0.242 389 G HA3 -0.315 3.646 3.960 0.002 0.000 0.242 389 G C 0.256 175.178 174.900 0.037 0.000 0.989 389 G CA 0.084 45.204 45.100 0.034 0.000 0.682 389 G HN 0.334 nan 8.290 nan 0.000 0.522 390 K N 1.090 121.530 120.400 0.066 0.000 2.234 390 K HA 0.478 4.799 4.320 0.002 0.000 0.282 390 K C -2.268 174.343 176.600 0.020 0.000 1.039 390 K CA -1.961 54.352 56.287 0.043 0.000 0.928 390 K CB 1.294 33.833 32.500 0.065 0.000 1.039 390 K HN 0.042 nan 8.250 nan 0.000 0.470 391 P HA 0.007 nan 4.420 nan 0.000 0.271 391 P C -0.934 176.366 177.300 -0.001 0.000 1.218 391 P CA -0.383 62.696 63.100 -0.036 0.000 0.780 391 P CB 0.701 32.368 31.700 -0.056 0.000 0.901 392 V N 4.585 124.498 119.914 -0.001 0.000 2.257 392 V HA 0.283 4.404 4.120 0.002 0.000 0.269 392 V C -1.954 174.158 176.094 0.029 0.000 1.040 392 V CA -1.704 60.616 62.300 0.033 0.000 0.813 392 V CB 0.906 32.760 31.823 0.051 0.000 1.065 392 V HN 0.573 nan 8.190 nan 0.000 0.457 393 P HA 0.321 nan 4.420 nan 0.000 0.284 393 P C -0.188 177.137 177.300 0.042 0.000 1.258 393 P CA -0.438 62.681 63.100 0.032 0.000 0.824 393 P CB 0.518 32.234 31.700 0.027 0.000 1.038 394 N N -2.308 116.417 118.700 0.042 0.000 2.725 394 N HA -0.147 4.594 4.740 0.002 0.000 0.251 394 N C -0.344 175.220 175.510 0.089 0.000 1.031 394 N CA 0.776 53.857 53.050 0.051 0.000 0.720 394 N CB -1.781 36.726 38.487 0.034 0.000 0.930 394 N HN 0.448 nan 8.380 nan 0.000 0.543 395 T N 0.194 114.806 114.554 0.097 0.000 2.925 395 T HA 0.576 4.927 4.350 0.002 0.000 0.285 395 T C -0.551 174.240 174.700 0.152 0.000 1.021 395 T CA -0.734 61.451 62.100 0.142 0.000 1.042 395 T CB 1.131 70.067 68.868 0.112 0.000 1.037 395 T HN 0.222 nan 8.240 nan 0.000 0.481 396 L N 5.256 126.610 121.223 0.220 0.000 2.281 396 L HA 0.616 4.957 4.340 0.002 0.000 0.285 396 L C -1.075 175.856 176.870 0.103 0.000 1.074 396 L CA -0.057 54.875 54.840 0.154 0.000 0.817 396 L CB 0.627 42.745 42.059 0.100 0.000 1.168 396 L HN 0.359 nan 8.230 nan 0.000 0.434 397 V N 5.220 125.185 119.914 0.086 0.000 2.409 397 V HA 0.537 4.658 4.120 0.002 0.000 0.291 397 V C -0.280 175.918 176.094 0.173 0.000 1.020 397 V CA -0.686 61.682 62.300 0.113 0.000 0.848 397 V CB 1.364 33.211 31.823 0.040 0.000 0.990 397 V HN 0.792 nan 8.190 nan 0.000 0.430 398 E N 4.909 125.159 120.200 0.084 0.000 2.277 398 E HA 0.866 5.218 4.350 0.002 0.000 0.266 398 E C -0.876 175.596 176.600 -0.214 0.000 0.901 398 E CA -0.947 55.468 56.400 0.025 0.000 0.782 398 E CB 2.644 32.394 29.700 0.083 0.000 1.228 398 E HN 0.748 nan 8.360 nan 0.000 0.424 399 M N -0.021 119.380 119.600 -0.333 0.000 2.520 399 M HA 0.727 5.208 4.480 0.002 0.000 0.280 399 M C -1.951 174.274 176.300 -0.126 0.000 1.232 399 M CA -0.693 54.238 55.300 -0.614 0.000 0.892 399 M CB 1.311 33.030 32.600 -1.469 0.000 1.728 399 M HN 0.611 nan 8.290 nan 0.000 0.475 400 W N 0.622 121.753 121.300 -0.280 0.000 3.118 400 W HA 0.880 5.542 4.660 0.003 0.000 0.328 400 W C -1.827 174.692 176.519 -0.000 0.000 1.239 400 W CA -0.406 56.864 57.345 -0.125 0.000 1.176 400 W CB 0.957 30.367 29.460 -0.083 0.000 1.433 400 W HN 1.178 nan 8.180 nan 0.000 0.562 401 Q N 1.191 121.079 119.800 0.146 0.000 2.874 401 Q HA 0.723 5.064 4.340 0.002 0.000 0.303 401 Q C -1.280 174.576 176.000 -0.240 0.000 0.876 401 Q CA -1.183 54.598 55.803 -0.037 0.000 0.765 401 Q CB 1.191 29.846 28.738 -0.137 0.000 1.478 401 Q HN 0.934 nan 8.270 nan 0.000 0.434 402 A N 0.946 123.319 122.820 -0.744 0.000 2.249 402 A HA 0.598 4.919 4.320 0.002 0.000 0.281 402 A C -0.145 177.270 177.584 -0.282 0.000 1.127 402 A CA 0.097 51.656 52.037 -0.798 0.000 0.833 402 A CB -0.052 18.346 19.000 -1.004 0.000 1.140 402 A HN 0.810 nan 8.150 nan 0.000 0.502 403 N N -1.043 117.521 118.700 -0.226 0.000 2.431 403 N HA 0.396 5.137 4.740 0.002 0.000 0.289 403 N C 0.879 176.185 175.510 -0.341 0.000 1.277 403 N CA 0.251 53.081 53.050 -0.367 0.000 0.972 403 N CB 0.012 38.381 38.487 -0.197 0.000 1.143 403 N HN 0.609 nan 8.380 nan 0.000 0.578 404 A N -1.409 121.196 122.820 -0.359 0.000 2.076 404 A HA 0.048 4.369 4.320 0.002 0.000 0.220 404 A C 1.819 179.329 177.584 -0.123 0.000 1.160 404 A CA 1.699 53.589 52.037 -0.246 0.000 0.653 404 A CB -1.459 17.399 19.000 -0.236 0.000 0.801 404 A HN 0.817 nan 8.150 nan 0.000 0.455 405 G N -2.430 106.331 108.800 -0.065 0.000 2.939 405 G HA2 0.377 4.338 3.960 0.002 0.000 0.210 405 G HA3 0.377 4.338 3.960 0.002 0.000 0.210 405 G C 1.067 176.081 174.900 0.189 0.000 1.160 405 G CA 0.505 45.634 45.100 0.048 0.000 0.770 405 G HN 1.618 nan 8.290 nan 0.000 0.543 406 G N -0.625 108.245 108.800 0.116 0.000 2.144 406 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 406 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 406 G C 0.251 175.371 174.900 0.366 0.000 0.988 406 G CA 0.118 45.362 45.100 0.239 0.000 0.659 406 G HN 0.639 nan 8.290 nan 0.000 0.522 407 R N 0.096 120.715 120.500 0.199 0.000 2.265 407 R HA 0.688 5.030 4.340 0.002 0.000 0.319 407 R C -0.470 175.868 176.300 0.062 0.000 1.006 407 R CA -0.745 55.497 56.100 0.238 0.000 0.880 407 R CB 0.166 30.566 30.300 0.167 0.000 1.077 407 R HN 0.178 nan 8.270 nan 0.000 0.454 408 Y N 2.083 122.463 120.300 0.134 0.000 2.376 408 Y HA 0.378 4.929 4.550 0.002 0.000 0.325 408 Y C 0.766 176.718 175.900 0.087 0.000 1.199 408 Y CA -0.483 57.656 58.100 0.066 0.000 1.206 408 Y CB 1.361 39.816 38.460 -0.008 0.000 1.229 408 Y HN 0.394 nan 8.280 nan 0.000 0.480 409 R N 3.330 123.961 120.500 0.218 0.000 3.171 409 R HA 0.151 4.492 4.340 0.002 0.000 0.241 409 R C -1.433 174.957 176.300 0.150 0.000 1.421 409 R CA 0.007 56.170 56.100 0.104 0.000 1.444 409 R CB -0.485 29.777 30.300 -0.063 0.000 1.247 409 R HN 0.660 nan 8.270 nan 0.000 0.636 410 H N 1.799 120.913 119.070 0.074 0.000 3.029 410 H HA 0.134 4.691 4.556 0.002 0.000 0.358 410 H C -0.045 175.307 175.328 0.040 0.000 1.129 410 H CA -0.658 55.406 56.048 0.027 0.000 1.230 410 H CB 1.430 31.182 29.762 -0.016 0.000 1.827 410 H HN 0.336 nan 8.280 nan 0.000 0.530 411 K N 2.481 122.977 120.400 0.160 0.000 2.107 411 K HA -0.215 4.106 4.320 0.002 0.000 0.211 411 K C 1.070 177.826 176.600 0.261 0.000 1.049 411 K CA 2.172 58.552 56.287 0.156 0.000 0.927 411 K CB 0.009 32.525 32.500 0.027 0.000 0.714 411 K HN 0.538 nan 8.250 nan 0.000 0.452 412 N N 0.754 119.730 118.700 0.460 0.000 2.515 412 N HA -0.077 4.664 4.740 0.002 0.000 0.185 412 N C -0.188 175.391 175.510 0.116 0.000 1.109 412 N CA -0.123 53.035 53.050 0.179 0.000 0.903 412 N CB 0.100 38.623 38.487 0.060 0.000 0.969 412 N HN 0.145 nan 8.380 nan 0.000 0.450 413 D N 0.867 121.368 120.400 0.168 0.000 2.339 413 D HA 0.106 4.748 4.640 0.002 0.000 0.241 413 D C 0.449 176.881 176.300 0.221 0.000 1.183 413 D CA -0.215 53.916 54.000 0.219 0.000 0.859 413 D CB 0.540 41.517 40.800 0.295 0.000 1.067 413 D HN -0.112 nan 8.370 nan 0.000 0.484 414 R N 3.131 123.755 120.500 0.207 0.000 2.393 414 R HA 0.028 4.369 4.340 0.002 0.000 0.244 414 R C -0.056 176.359 176.300 0.191 0.000 0.920 414 R CA -0.539 55.658 56.100 0.161 0.000 1.076 414 R CB -0.836 29.530 30.300 0.110 0.000 1.119 414 R HN 0.479 nan 8.270 nan 0.000 0.524 415 Y N 2.879 123.244 120.300 0.109 0.000 2.805 415 Y HA -0.141 4.411 4.550 0.002 0.000 0.337 415 Y C 1.721 177.658 175.900 0.062 0.000 1.252 415 Y CA -0.231 57.898 58.100 0.049 0.000 1.515 415 Y CB 0.755 39.238 38.460 0.038 0.000 1.305 415 Y HN 0.066 nan 8.280 nan 0.000 0.600 416 L N 3.520 124.565 121.223 -0.297 0.000 2.456 416 L HA 0.215 4.556 4.340 0.002 0.000 0.224 416 L C 0.712 177.314 176.870 -0.448 0.000 1.148 416 L CA 0.818 55.470 54.840 -0.313 0.000 0.825 416 L CB -1.055 40.893 42.059 -0.186 0.000 0.937 416 L HN 0.650 nan 8.230 nan 0.000 0.450 417 A N 2.307 124.623 122.820 -0.840 0.000 2.440 417 A HA 0.512 4.833 4.320 0.002 0.000 0.251 417 A C -2.110 175.375 177.584 -0.164 0.000 1.089 417 A CA -1.217 50.555 52.037 -0.441 0.000 0.779 417 A CB -0.420 18.349 19.000 -0.385 0.000 1.022 417 A HN 0.248 nan 8.150 nan 0.000 0.492 418 P HA 0.225 nan 4.420 nan 0.000 0.272 418 P C -0.384 176.920 177.300 0.008 0.000 1.230 418 P CA -0.134 62.950 63.100 -0.027 0.000 0.788 418 P CB 0.610 32.297 31.700 -0.022 0.000 0.949 419 L N 1.251 122.493 121.223 0.031 0.000 2.466 419 L HA 0.260 4.602 4.340 0.002 0.000 0.257 419 L C 0.995 177.894 176.870 0.048 0.000 1.189 419 L CA 0.029 54.898 54.840 0.049 0.000 0.813 419 L CB 0.202 42.297 42.059 0.060 0.000 1.118 419 L HN 0.378 nan 8.230 nan 0.000 0.471 420 D N 1.750 122.188 120.400 0.065 0.000 2.344 420 D HA 0.224 4.866 4.640 0.002 0.000 0.239 420 D C -1.827 174.555 176.300 0.138 0.000 1.064 420 D CA -2.056 51.994 54.000 0.083 0.000 0.829 420 D CB 1.988 42.831 40.800 0.071 0.000 1.129 420 D HN 0.153 nan 8.370 nan 0.000 0.506 421 P HA -0.082 nan 4.420 nan 0.000 0.223 421 P C -0.026 177.471 177.300 0.329 0.000 1.144 421 P CA 0.886 64.116 63.100 0.217 0.000 0.783 421 P CB 0.311 32.092 31.700 0.135 0.000 0.771 422 N N -1.958 116.913 118.700 0.286 0.000 2.238 422 N HA 0.178 4.920 4.740 0.002 0.000 0.222 422 N C -0.671 175.090 175.510 0.420 0.000 1.133 422 N CA -0.249 53.011 53.050 0.349 0.000 0.854 422 N CB 0.070 38.678 38.487 0.203 0.000 1.041 422 N HN 0.053 nan 8.380 nan 0.000 0.510 423 F N -0.543 119.447 119.950 0.068 0.000 2.557 423 F HA 0.577 5.106 4.527 0.002 0.000 0.316 423 F C 0.856 176.192 175.800 -0.774 0.000 1.141 423 F CA -0.930 56.951 58.000 -0.199 0.000 0.922 423 F CB 1.492 40.414 39.000 -0.130 0.000 1.194 423 F HN -0.078 nan 8.300 nan 0.000 0.443 424 G N 1.774 109.692 108.800 -1.471 0.000 2.662 424 G HA2 0.378 4.340 3.960 0.002 0.000 0.207 424 G HA3 0.378 4.340 3.960 0.002 0.000 0.207 424 G C 0.904 175.270 174.900 -0.891 0.000 1.154 424 G CA 0.253 44.552 45.100 -1.335 0.000 0.837 424 G HN 1.731 nan 8.290 nan 0.000 0.580 425 G N -1.211 106.907 108.800 -1.137 0.000 2.141 425 G HA2 -0.016 3.945 3.960 0.002 0.000 0.195 425 G HA3 -0.016 3.945 3.960 0.002 0.000 0.195 425 G C -0.309 174.463 174.900 -0.213 0.000 1.012 425 G CA -0.012 44.713 45.100 -0.626 0.000 0.696 425 G HN 0.975 nan 8.290 nan 0.000 0.508 426 V N -0.565 119.227 119.914 -0.203 0.000 2.789 426 V HA 0.980 5.101 4.120 0.002 0.000 0.311 426 V C 0.596 176.653 176.094 -0.062 0.000 1.073 426 V CA 0.067 62.325 62.300 -0.070 0.000 0.921 426 V CB 1.991 33.789 31.823 -0.042 0.000 1.009 426 V HN 1.208 nan 8.190 nan 0.000 0.426 427 G N 3.172 111.929 108.800 -0.072 0.000 2.692 427 G HA2 0.871 4.832 3.960 0.002 0.000 0.291 427 G HA3 0.871 4.832 3.960 0.002 0.000 0.291 427 G C -1.477 173.525 174.900 0.169 0.000 1.423 427 G CA -0.944 44.188 45.100 0.055 0.000 0.843 427 G HN 0.903 nan 8.290 nan 0.000 0.486 428 R N -1.921 118.859 120.500 0.466 0.000 2.629 428 R HA 0.765 5.107 4.340 0.002 0.000 0.266 428 R C -1.568 174.906 176.300 0.290 0.000 1.051 428 R CA -0.861 55.473 56.100 0.390 0.000 0.895 428 R CB 1.404 31.866 30.300 0.269 0.000 1.246 428 R HN 1.031 nan 8.270 nan 0.000 0.459 429 C N 2.547 121.878 119.300 0.052 0.000 3.006 429 C HA 0.583 5.044 4.460 0.002 0.000 0.359 429 C C -1.529 173.274 174.990 -0.312 0.000 1.103 429 C CA -0.717 58.120 59.018 -0.302 0.000 1.286 429 C CB 1.541 28.980 27.740 -0.502 0.000 1.694 429 C HN 0.915 nan 8.230 nan 0.000 0.511 430 L N 5.222 126.138 121.223 -0.512 0.000 2.289 430 L HA 0.650 4.991 4.340 0.002 0.000 0.285 430 L C 1.073 177.862 176.870 -0.134 0.000 1.049 430 L CA 0.694 55.366 54.840 -0.280 0.000 0.804 430 L CB 1.837 43.670 42.059 -0.377 0.000 1.195 430 L HN 0.944 nan 8.230 nan 0.000 0.428 431 T N 0.205 114.750 114.554 -0.015 0.000 2.856 431 T HA 0.319 4.670 4.350 0.002 0.000 0.306 431 T C 0.049 174.762 174.700 0.021 0.000 1.062 431 T CA -0.577 61.548 62.100 0.042 0.000 1.083 431 T CB 0.608 69.529 68.868 0.087 0.000 0.984 431 T HN 0.680 nan 8.240 nan 0.000 0.542 432 D N 0.738 121.168 120.400 0.049 0.000 2.478 432 D HA 0.231 4.872 4.640 0.002 0.000 0.274 432 D C 1.354 177.687 176.300 0.056 0.000 1.234 432 D CA -0.747 53.282 54.000 0.049 0.000 1.069 432 D CB -0.237 40.603 40.800 0.066 0.000 1.113 432 D HN 0.384 nan 8.370 nan 0.000 0.571 433 S N -1.291 114.445 115.700 0.058 0.000 2.440 433 S HA -0.138 4.333 4.470 0.002 0.000 0.238 433 S C 0.665 175.301 174.600 0.060 0.000 1.010 433 S CA 1.409 59.640 58.200 0.052 0.000 0.972 433 S CB -0.386 62.843 63.200 0.048 0.000 0.774 433 S HN 0.519 nan 8.310 nan 0.000 0.501 434 D N -0.720 119.741 120.400 0.102 0.000 2.395 434 D HA 0.351 4.993 4.640 0.002 0.000 0.213 434 D C 1.135 177.367 176.300 -0.113 0.000 1.110 434 D CA 0.517 54.568 54.000 0.085 0.000 0.835 434 D CB 0.402 41.409 40.800 0.345 0.000 0.965 434 D HN 0.352 nan 8.370 nan 0.000 0.505 435 G N 0.150 108.905 108.800 -0.074 0.000 2.143 435 G HA2 -0.308 3.653 3.960 0.002 0.000 0.249 435 G HA3 -0.308 3.653 3.960 0.002 0.000 0.249 435 G C -0.182 174.601 174.900 -0.196 0.000 0.981 435 G CA -0.328 44.691 45.100 -0.134 0.000 0.665 435 G HN 0.284 nan 8.290 nan 0.000 0.528 436 Y N 0.169 120.485 120.300 0.027 0.000 2.346 436 Y HA 0.559 5.110 4.550 0.002 0.000 0.330 436 Y C 0.706 176.620 175.900 0.024 0.000 1.178 436 Y CA 0.094 58.184 58.100 -0.016 0.000 1.331 436 Y CB 0.564 38.988 38.460 -0.060 0.000 1.253 436 Y HN 0.477 nan 8.280 nan 0.000 0.529 437 Y N -0.946 119.430 120.300 0.127 0.000 2.615 437 Y HA 0.821 5.372 4.550 0.002 0.000 0.341 437 Y C -1.072 174.815 175.900 -0.022 0.000 1.089 437 Y CA -1.548 56.538 58.100 -0.023 0.000 1.049 437 Y CB 1.664 40.109 38.460 -0.025 0.000 1.296 437 Y HN 0.496 nan 8.280 nan 0.000 0.470 438 S N 1.130 116.806 115.700 -0.040 0.000 2.543 438 S HA 0.783 5.255 4.470 0.002 0.000 0.274 438 S C -2.048 172.472 174.600 -0.134 0.000 1.149 438 S CA -0.741 57.443 58.200 -0.026 0.000 0.866 438 S CB 1.011 64.211 63.200 -0.001 0.000 1.111 438 S HN 0.663 nan 8.310 nan 0.000 0.457 439 F N 0.852 121.017 119.950 0.358 0.000 2.593 439 F HA 0.725 5.253 4.527 0.002 0.000 0.320 439 F C 0.383 176.300 175.800 0.196 0.000 1.060 439 F CA -0.782 57.387 58.000 0.283 0.000 0.940 439 F CB 2.080 41.234 39.000 0.257 0.000 1.268 439 F HN 0.719 nan 8.300 nan 0.000 0.475 440 R N 1.214 121.914 120.500 0.333 0.000 2.439 440 R HA 0.674 5.015 4.340 0.002 0.000 0.310 440 R C -1.070 175.351 176.300 0.202 0.000 0.955 440 R CA -0.003 56.220 56.100 0.204 0.000 0.853 440 R CB 1.879 32.240 30.300 0.101 0.000 1.171 440 R HN 0.903 nan 8.270 nan 0.000 0.449 441 T N 2.997 117.667 114.554 0.194 0.000 2.637 441 T HA 0.524 4.875 4.350 0.002 0.000 0.303 441 T C -1.367 173.396 174.700 0.105 0.000 1.288 441 T CA -0.617 61.601 62.100 0.197 0.000 1.040 441 T CB 0.810 69.802 68.868 0.207 0.000 1.644 441 T HN 0.531 nan 8.240 nan 0.000 0.480 442 I N -0.218 120.358 120.570 0.010 0.000 2.693 442 I HA 0.692 4.863 4.170 0.002 0.000 0.303 442 I C -0.250 175.748 176.117 -0.198 0.000 1.025 442 I CA -1.120 60.096 61.300 -0.140 0.000 1.086 442 I CB 1.543 39.364 38.000 -0.298 0.000 1.268 442 I HN 0.546 nan 8.210 nan 0.000 0.440 443 K N 4.919 125.175 120.400 -0.240 0.000 2.412 443 K HA 0.339 4.660 4.320 0.002 0.000 0.281 443 K C -2.276 174.094 176.600 -0.382 0.000 1.027 443 K CA -1.336 54.711 56.287 -0.400 0.000 0.989 443 K CB 0.527 32.717 32.500 -0.517 0.000 0.935 443 K HN 0.489 nan 8.250 nan 0.000 0.475 444 P HA 0.162 nan 4.420 nan 0.000 0.276 444 P C -0.522 176.627 177.300 -0.252 0.000 1.252 444 P CA -0.501 62.416 63.100 -0.306 0.000 0.802 444 P CB 0.995 32.522 31.700 -0.288 0.000 1.035 445 G N 0.293 108.996 108.800 -0.163 0.000 2.417 445 G HA2 0.568 4.530 3.960 0.002 0.000 0.334 445 G HA3 0.568 4.530 3.960 0.002 0.000 0.334 445 G C -2.715 172.218 174.900 0.055 0.000 1.150 445 G CA -1.728 43.343 45.100 -0.049 0.000 0.923 445 G HN 0.304 nan 8.290 nan 0.000 0.485 446 P HA 0.080 nan 4.420 nan 0.000 0.269 446 P C -1.342 176.186 177.300 0.379 0.000 1.211 446 P CA 0.124 63.387 63.100 0.271 0.000 0.781 446 P CB 0.428 32.286 31.700 0.262 0.000 0.877 447 Y N 1.935 122.378 120.300 0.239 0.000 2.386 447 Y HA 0.441 4.992 4.550 0.002 0.000 0.334 447 Y C -2.772 173.080 175.900 -0.081 0.000 1.002 447 Y CA -2.664 55.442 58.100 0.010 0.000 1.068 447 Y CB 2.093 40.604 38.460 0.085 0.000 1.203 447 Y HN 0.232 nan 8.280 nan 0.000 0.443 448 P HA 0.228 nan 4.420 nan 0.000 0.282 448 P C -1.314 175.559 177.300 -0.711 0.000 1.249 448 P CA 0.166 62.525 63.100 -1.236 0.000 0.806 448 P CB 0.993 31.493 31.700 -2.001 0.000 0.984 449 W N 1.493 122.417 121.300 -0.627 0.000 3.137 449 W HA 0.406 5.067 4.660 0.001 0.000 0.324 449 W C -0.981 175.414 176.519 -0.207 0.000 1.253 449 W CA -1.245 55.912 57.345 -0.313 0.000 1.183 449 W CB 0.441 29.883 29.460 -0.031 0.000 1.424 449 W HN 0.211 nan 8.180 nan 0.000 0.566 450 R N 2.737 123.170 120.500 -0.112 0.000 2.609 450 R HA 0.105 4.447 4.340 0.002 0.000 0.271 450 R C -0.229 175.866 176.300 -0.342 0.000 1.403 450 R CA 0.213 56.180 56.100 -0.222 0.000 1.138 450 R CB 0.005 30.250 30.300 -0.093 0.000 1.142 450 R HN 0.515 nan 8.270 nan 0.000 0.559 451 N N 0.906 119.213 118.700 -0.657 0.000 2.927 451 N HA 0.163 4.905 4.740 0.002 0.000 0.156 451 N C 0.399 175.659 175.510 -0.416 0.000 1.474 451 N CA 0.253 52.888 53.050 -0.691 0.000 1.124 451 N CB 0.288 37.957 38.487 -1.365 0.000 1.132 451 N HN 0.374 nan 8.380 nan 0.000 0.444 452 G N -0.349 108.199 108.800 -0.420 0.000 2.547 452 G HA2 0.339 4.300 3.960 0.002 0.000 0.291 452 G HA3 0.339 4.300 3.960 0.002 0.000 0.291 452 G C -1.872 172.892 174.900 -0.228 0.000 1.211 452 G CA -0.819 44.142 45.100 -0.232 0.000 0.950 452 G HN 0.325 nan 8.290 nan 0.000 0.504 453 P HA -0.022 nan 4.420 nan 0.000 0.228 453 P C 0.419 177.658 177.300 -0.101 0.000 1.151 453 P CA 1.048 64.079 63.100 -0.113 0.000 0.770 453 P CB 0.354 32.016 31.700 -0.064 0.000 0.786 454 N N -0.387 118.261 118.700 -0.086 0.000 2.636 454 N HA 0.071 4.812 4.740 0.002 0.000 0.287 454 N C -1.503 174.042 175.510 0.058 0.000 1.817 454 N CA -0.196 52.866 53.050 0.019 0.000 0.842 454 N CB -0.179 38.382 38.487 0.124 0.000 1.353 454 N HN -0.281 nan 8.380 nan 0.000 0.500 455 D N 0.297 120.590 120.400 -0.180 0.000 2.210 455 D HA 0.367 5.008 4.640 0.002 0.000 0.249 455 D C -0.667 175.584 176.300 -0.082 0.000 1.078 455 D CA 0.306 54.224 54.000 -0.136 0.000 0.875 455 D CB 0.638 41.123 40.800 -0.526 0.000 1.175 455 D HN 0.220 nan 8.370 nan 0.000 0.440 456 W N 2.170 123.608 121.300 0.229 0.000 2.715 456 W HA 0.326 4.987 4.660 0.002 0.000 0.331 456 W C 0.184 176.888 176.519 0.308 0.000 1.031 456 W CA -0.911 56.593 57.345 0.266 0.000 1.237 456 W CB 1.097 30.620 29.460 0.105 0.000 1.378 456 W HN -0.100 nan 8.180 nan 0.000 0.454 457 R N 2.934 123.710 120.500 0.460 0.000 2.490 457 R HA 0.330 4.671 4.340 0.002 0.000 0.280 457 R C -2.210 174.278 176.300 0.313 0.000 1.077 457 R CA -2.167 54.066 56.100 0.222 0.000 1.065 457 R CB -0.131 30.232 30.300 0.105 0.000 1.003 457 R HN 0.118 nan 8.270 nan 0.000 0.470 458 P HA 0.092 nan 4.420 nan 0.000 0.274 458 P C -0.731 176.806 177.300 0.394 0.000 1.246 458 P CA -0.417 62.832 63.100 0.249 0.000 0.795 458 P CB 0.467 32.262 31.700 0.159 0.000 1.006 459 A N 2.380 125.363 122.820 0.271 0.000 2.567 459 A HA 0.290 4.612 4.320 0.002 0.000 0.240 459 A C 0.378 178.185 177.584 0.372 0.000 1.053 459 A CA 0.648 52.802 52.037 0.195 0.000 0.755 459 A CB -0.843 18.157 19.000 0.000 0.000 0.978 459 A HN 0.797 nan 8.150 nan 0.000 0.507 460 H N -0.133 118.987 119.070 0.082 0.000 3.042 460 H HA 0.617 5.174 4.556 0.002 0.000 0.346 460 H C -1.841 173.336 175.328 -0.251 0.000 1.294 460 H CA -1.151 54.788 56.048 -0.183 0.000 1.141 460 H CB 0.819 30.302 29.762 -0.465 0.000 1.872 460 H HN 0.455 nan 8.280 nan 0.000 0.541 461 I N 2.504 122.864 120.570 -0.350 0.000 2.433 461 I HA 0.201 4.372 4.170 0.002 0.000 0.292 461 I C 0.151 176.012 176.117 -0.427 0.000 1.001 461 I CA -0.743 60.363 61.300 -0.324 0.000 1.119 461 I CB 1.622 39.547 38.000 -0.125 0.000 1.289 461 I HN 0.444 nan 8.210 nan 0.000 0.438 462 H N 5.547 124.233 119.070 -0.641 0.000 2.582 462 H HA 0.371 4.928 4.556 0.003 0.000 0.345 462 H C -1.191 173.617 175.328 -0.868 0.000 1.104 462 H CA 0.257 55.716 56.048 -0.981 0.000 1.390 462 H CB 1.312 29.821 29.762 -2.089 0.000 1.461 462 H HN 0.292 nan 8.280 nan 0.000 0.551 463 F N -0.096 119.547 119.950 -0.512 0.000 2.565 463 F HA 0.428 4.957 4.527 0.003 0.000 0.313 463 F C 0.499 176.282 175.800 -0.028 0.000 1.091 463 F CA -0.643 57.224 58.000 -0.222 0.000 0.915 463 F CB 2.418 41.364 39.000 -0.090 0.000 1.208 463 F HN 0.558 nan 8.300 nan 0.000 0.453 464 G N 3.027 111.960 108.800 0.220 0.000 2.590 464 G HA2 0.737 4.698 3.960 0.002 0.000 0.310 464 G HA3 0.737 4.698 3.960 0.002 0.000 0.310 464 G C -1.768 173.244 174.900 0.187 0.000 1.347 464 G CA -0.588 44.654 45.100 0.236 0.000 0.963 464 G HN 0.435 nan 8.290 nan 0.000 0.494 465 I N 1.306 121.973 120.570 0.162 0.000 2.569 465 I HA 0.264 4.435 4.170 0.002 0.000 0.290 465 I C 1.125 177.316 176.117 0.123 0.000 1.088 465 I CA -0.672 60.710 61.300 0.137 0.000 1.047 465 I CB 2.328 40.401 38.000 0.122 0.000 1.237 465 I HN 0.570 nan 8.210 nan 0.000 0.421 466 S N 3.952 119.738 115.700 0.144 0.000 2.325 466 S HA 0.456 4.927 4.470 0.002 0.000 0.214 466 S C 1.117 175.780 174.600 0.106 0.000 1.031 466 S CA 0.510 58.812 58.200 0.169 0.000 0.972 466 S CB -0.627 62.765 63.200 0.321 0.000 0.908 466 S HN 1.562 nan 8.310 nan 0.000 0.453 467 G N 1.794 110.656 108.800 0.103 0.000 2.796 467 G HA2 -0.107 3.854 3.960 0.002 0.000 0.571 467 G HA3 -0.107 3.854 3.960 0.002 0.000 0.571 467 G C -2.075 172.857 174.900 0.054 0.000 1.370 467 G CA -0.301 44.840 45.100 0.068 0.000 0.856 467 G HN 0.367 nan 8.290 nan 0.000 0.538 468 P HA 0.101 nan 4.420 nan 0.000 0.230 468 P C 0.820 178.122 177.300 0.003 0.000 1.158 468 P CA 1.877 65.023 63.100 0.077 0.000 0.769 468 P CB 0.024 31.847 31.700 0.205 0.000 0.807 469 S N -1.329 114.288 115.700 -0.138 0.000 2.688 469 S HA 0.359 4.830 4.470 0.002 0.000 0.275 469 S C 0.912 175.397 174.600 -0.192 0.000 1.175 469 S CA -0.709 57.373 58.200 -0.197 0.000 0.818 469 S CB 0.261 63.235 63.200 -0.376 0.000 1.157 469 S HN -0.017 nan 8.310 nan 0.000 0.482 470 I N -1.361 119.121 120.570 -0.145 0.000 2.830 470 I HA 0.235 4.406 4.170 0.002 0.000 0.263 470 I C 2.024 178.060 176.117 -0.136 0.000 1.230 470 I CA 1.126 62.369 61.300 -0.096 0.000 1.480 470 I CB -0.581 37.390 38.000 -0.049 0.000 1.095 470 I HN 0.661 nan 8.210 nan 0.000 0.455 471 A N 1.778 124.451 122.820 -0.245 0.000 2.014 471 A HA -0.097 4.225 4.320 0.002 0.000 0.218 471 A C 2.377 179.806 177.584 -0.259 0.000 1.163 471 A CA 1.825 53.707 52.037 -0.258 0.000 0.652 471 A CB -1.013 17.782 19.000 -0.343 0.000 0.808 471 A HN 0.632 nan 8.150 nan 0.000 0.449 472 T N -2.699 111.660 114.554 -0.325 0.000 3.065 472 T HA 0.154 4.505 4.350 0.002 0.000 0.252 472 T C 0.799 175.464 174.700 -0.058 0.000 1.099 472 T CA 0.391 62.387 62.100 -0.173 0.000 1.063 472 T CB -0.305 68.451 68.868 -0.187 0.000 0.948 472 T HN 0.272 nan 8.240 nan 0.000 0.506 473 K N 1.639 122.008 120.400 -0.052 0.000 2.451 473 K HA 0.391 4.712 4.320 0.002 0.000 0.280 473 K C -0.849 175.768 176.600 0.028 0.000 1.020 473 K CA -0.444 55.851 56.287 0.013 0.000 1.008 473 K CB 0.092 32.603 32.500 0.019 0.000 0.917 473 K HN 0.324 nan 8.250 nan 0.000 0.478 474 L N 5.135 126.397 121.223 0.066 0.000 2.466 474 L HA 0.571 4.912 4.340 0.002 0.000 0.258 474 L C -1.553 175.389 176.870 0.121 0.000 0.973 474 L CA -0.563 54.326 54.840 0.081 0.000 0.826 474 L CB 1.740 43.856 42.059 0.095 0.000 1.372 474 L HN 0.779 nan 8.230 nan 0.000 0.409 475 I N 2.968 123.613 120.570 0.126 0.000 2.433 475 I HA 0.622 4.794 4.170 0.002 0.000 0.292 475 I C -0.236 175.959 176.117 0.131 0.000 1.001 475 I CA -0.242 61.156 61.300 0.163 0.000 1.119 475 I CB 2.106 40.229 38.000 0.204 0.000 1.289 475 I HN 0.681 nan 8.210 nan 0.000 0.438 476 T N 4.585 119.208 114.554 0.115 0.000 2.645 476 T HA 0.479 4.830 4.350 0.002 0.000 0.300 476 T C -1.795 172.858 174.700 -0.078 0.000 1.210 476 T CA -0.468 61.663 62.100 0.052 0.000 1.034 476 T CB 1.954 70.879 68.868 0.096 0.000 1.537 476 T HN 0.607 nan 8.240 nan 0.000 0.492 477 Q N 1.072 120.737 119.800 -0.225 0.000 2.359 477 Q HA 0.578 4.919 4.340 0.002 0.000 0.274 477 Q C -1.374 174.151 176.000 -0.792 0.000 1.074 477 Q CA -0.753 54.712 55.803 -0.563 0.000 0.810 477 Q CB 3.010 31.266 28.738 -0.803 0.000 1.342 477 Q HN 0.649 nan 8.270 nan 0.000 0.427 478 L N 1.897 122.539 121.223 -0.970 0.000 2.322 478 L HA 0.591 4.933 4.340 0.002 0.000 0.279 478 L C -1.654 174.532 176.870 -1.141 0.000 1.036 478 L CA -0.566 53.489 54.840 -1.308 0.000 0.807 478 L CB 0.724 41.732 42.059 -1.751 0.000 1.226 478 L HN 0.651 nan 8.230 nan 0.000 0.433 479 Y N 2.809 122.751 120.300 -0.597 0.000 2.549 479 Y HA 0.524 5.075 4.550 0.003 0.000 0.339 479 Y C -0.664 174.921 175.900 -0.526 0.000 1.053 479 Y CA -0.587 57.282 58.100 -0.384 0.000 1.105 479 Y CB 1.618 39.974 38.460 -0.173 0.000 1.258 479 Y HN 0.369 nan 8.280 nan 0.000 0.478 480 F N 0.422 120.363 119.950 -0.015 0.000 2.420 480 F HA 0.258 4.786 4.527 0.002 0.000 0.342 480 F C 0.453 176.275 175.800 0.036 0.000 1.113 480 F CA -1.233 56.701 58.000 -0.110 0.000 1.059 480 F CB 1.158 39.987 39.000 -0.286 0.000 1.128 480 F HN 0.465 nan 8.300 nan 0.000 0.475 481 E N 1.890 122.251 120.200 0.268 0.000 2.652 481 E HA 0.214 4.565 4.350 0.002 0.000 0.255 481 E C 1.199 177.911 176.600 0.186 0.000 0.952 481 E CA 1.136 57.666 56.400 0.216 0.000 0.947 481 E CB 0.111 29.962 29.700 0.252 0.000 0.912 481 E HN 0.923 nan 8.360 nan 0.000 0.489 482 G N 4.053 112.923 108.800 0.116 0.000 2.225 482 G HA2 -0.308 3.653 3.960 0.002 0.000 0.254 482 G HA3 -0.308 3.653 3.960 0.002 0.000 0.254 482 G C 0.119 175.056 174.900 0.062 0.000 0.988 482 G CA 0.109 45.257 45.100 0.080 0.000 0.625 482 G HN 0.764 nan 8.290 nan 0.000 0.527 483 D N 2.009 122.457 120.400 0.081 0.000 2.502 483 D HA 0.171 4.812 4.640 0.002 0.000 0.249 483 D C 0.248 176.560 176.300 0.020 0.000 1.188 483 D CA -0.681 53.353 54.000 0.057 0.000 0.890 483 D CB 1.165 42.026 40.800 0.101 0.000 1.140 483 D HN 0.279 nan 8.370 nan 0.000 0.505 484 P HA -0.118 nan 4.420 nan 0.000 0.222 484 P C 1.772 179.061 177.300 -0.018 0.000 1.147 484 P CA 0.590 63.683 63.100 -0.012 0.000 0.790 484 P CB 0.355 32.042 31.700 -0.021 0.000 0.780 485 L N -0.910 120.308 121.223 -0.008 0.000 2.217 485 L HA -0.081 4.260 4.340 0.002 0.000 0.211 485 L C 2.718 179.569 176.870 -0.032 0.000 1.107 485 L CA 0.703 55.546 54.840 0.005 0.000 0.783 485 L CB -0.700 41.389 42.059 0.051 0.000 0.919 485 L HN -0.140 nan 8.230 nan 0.000 0.442 486 I N 0.618 121.142 120.570 -0.077 0.000 2.091 486 I HA -0.282 3.889 4.170 0.002 0.000 0.240 486 I C -0.322 175.693 176.117 -0.170 0.000 1.046 486 I CA 1.755 62.938 61.300 -0.194 0.000 1.306 486 I CB -1.803 36.074 38.000 -0.206 0.000 1.018 486 I HN 0.249 nan 8.210 nan 0.000 0.404 487 P HA -0.127 nan 4.420 nan 0.000 0.225 487 P C 1.583 178.851 177.300 -0.053 0.000 1.148 487 P CA 1.558 64.612 63.100 -0.077 0.000 0.779 487 P CB -0.084 31.586 31.700 -0.050 0.000 0.780 488 M N -2.317 117.263 119.600 -0.034 0.000 2.509 488 M HA 0.038 4.520 4.480 0.002 0.000 0.250 488 M C 0.753 177.069 176.300 0.026 0.000 1.132 488 M CA 0.082 55.385 55.300 0.005 0.000 1.080 488 M CB -0.215 32.403 32.600 0.030 0.000 1.408 488 M HN -0.115 nan 8.290 nan 0.000 0.484 489 C N 3.210 122.508 119.300 -0.004 0.000 2.566 489 C HA 0.164 4.626 4.460 0.002 0.000 0.393 489 C C -1.027 173.971 174.990 0.014 0.000 1.309 489 C CA -1.552 57.482 59.018 0.027 0.000 1.801 489 C CB 0.244 27.942 27.740 -0.071 0.000 2.493 489 C HN 0.262 nan 8.230 nan 0.000 0.575 490 P HA -0.086 nan 4.420 nan 0.000 0.218 490 P C 1.345 178.661 177.300 0.027 0.000 1.149 490 P CA 1.522 64.683 63.100 0.103 0.000 0.817 490 P CB 0.053 31.858 31.700 0.174 0.000 0.785 491 I N -1.373 119.140 120.570 -0.096 0.000 2.233 491 I HA -0.166 4.005 4.170 0.002 0.000 0.243 491 I C 2.231 178.241 176.117 -0.179 0.000 1.093 491 I CA 1.101 62.209 61.300 -0.320 0.000 1.380 491 I CB -0.821 36.849 38.000 -0.550 0.000 1.067 491 I HN -0.198 nan 8.210 nan 0.000 0.413 492 V N 1.263 121.061 119.914 -0.194 0.000 2.287 492 V HA -0.305 3.817 4.120 0.002 0.000 0.248 492 V C 2.160 178.168 176.094 -0.143 0.000 1.053 492 V CA 1.911 64.073 62.300 -0.230 0.000 1.027 492 V CB -0.745 30.822 31.823 -0.426 0.000 0.646 492 V HN 0.405 nan 8.190 nan 0.000 0.447 493 K N 0.944 121.283 120.400 -0.101 0.000 2.574 493 K HA -0.084 4.238 4.320 0.002 0.000 0.193 493 K C 2.118 178.702 176.600 -0.027 0.000 1.035 493 K CA 1.140 57.392 56.287 -0.059 0.000 0.982 493 K CB -0.275 32.206 32.500 -0.032 0.000 0.795 493 K HN 0.691 nan 8.250 nan 0.000 0.491 494 S N 0.785 116.474 115.700 -0.018 0.000 2.423 494 S HA -0.076 4.395 4.470 0.002 0.000 0.231 494 S C 0.937 175.534 174.600 -0.005 0.000 1.014 494 S CA 0.395 58.613 58.200 0.029 0.000 0.965 494 S CB -0.354 62.889 63.200 0.071 0.000 0.785 494 S HN 0.166 nan 8.310 nan 0.000 0.495 495 I N 2.145 122.681 120.570 -0.057 0.000 2.379 495 I HA 0.258 4.429 4.170 0.002 0.000 0.290 495 I C 1.451 177.498 176.117 -0.115 0.000 1.063 495 I CA -0.248 60.983 61.300 -0.115 0.000 1.351 495 I CB 1.128 39.015 38.000 -0.189 0.000 1.410 495 I HN 0.243 nan 8.210 nan 0.000 0.505 496 A N 5.409 128.172 122.820 -0.095 0.000 1.968 496 A HA -0.138 4.183 4.320 0.002 0.000 0.217 496 A C 1.122 178.652 177.584 -0.090 0.000 1.169 496 A CA 0.917 52.914 52.037 -0.067 0.000 0.638 496 A CB -0.410 18.574 19.000 -0.027 0.000 0.812 496 A HN 0.798 nan 8.150 nan 0.000 0.446 497 N N 0.203 118.811 118.700 -0.153 0.000 2.419 497 N HA 0.249 4.990 4.740 0.002 0.000 0.264 497 N C -1.767 173.618 175.510 -0.208 0.000 1.031 497 N CA -1.782 51.173 53.050 -0.159 0.000 0.951 497 N CB 1.567 39.937 38.487 -0.195 0.000 1.101 497 N HN 0.001 nan 8.380 nan 0.000 0.488 498 P HA -0.117 nan 4.420 nan 0.000 0.222 498 P C 0.313 177.558 177.300 -0.092 0.000 1.147 498 P CA 1.186 64.230 63.100 -0.095 0.000 0.790 498 P CB 0.399 32.071 31.700 -0.046 0.000 0.780 499 E N 0.046 120.204 120.200 -0.071 0.000 2.152 499 E HA -0.014 4.337 4.350 0.002 0.000 0.192 499 E C 2.268 178.807 176.600 -0.101 0.000 0.983 499 E CA 1.115 57.527 56.400 0.020 0.000 0.818 499 E CB -0.726 29.112 29.700 0.230 0.000 0.758 499 E HN 0.173 nan 8.360 nan 0.000 0.467 500 A N 0.264 122.763 122.820 -0.535 0.000 1.873 500 A HA -0.130 4.191 4.320 0.002 0.000 0.215 500 A C 2.389 179.754 177.584 -0.365 0.000 1.186 500 A CA 1.185 52.675 52.037 -0.911 0.000 0.616 500 A CB -0.688 17.362 19.000 -1.582 0.000 0.823 500 A HN 0.140 nan 8.150 nan 0.000 0.442 501 V N 0.326 120.076 119.914 -0.273 0.000 2.324 501 V HA -0.321 3.801 4.120 0.002 0.000 0.250 501 V C 2.701 178.766 176.094 -0.050 0.000 1.060 501 V CA 2.141 64.356 62.300 -0.142 0.000 1.042 501 V CB -0.867 30.871 31.823 -0.142 0.000 0.650 501 V HN 0.544 nan 8.190 nan 0.000 0.450 502 Q N -0.340 119.440 119.800 -0.033 0.000 2.181 502 Q HA -0.263 4.078 4.340 0.002 0.000 0.205 502 Q C 2.251 178.289 176.000 0.064 0.000 0.980 502 Q CA 1.586 57.403 55.803 0.023 0.000 0.862 502 Q CB -0.404 28.355 28.738 0.034 0.000 0.905 502 Q HN 0.694 nan 8.270 nan 0.000 0.429 503 Q N -0.227 119.610 119.800 0.062 0.000 2.364 503 Q HA -0.036 4.305 4.340 0.002 0.000 0.209 503 Q C 1.577 177.666 176.000 0.148 0.000 0.977 503 Q CA 0.501 56.356 55.803 0.088 0.000 0.885 503 Q CB 0.170 28.975 28.738 0.112 0.000 0.941 503 Q HN 0.365 nan 8.270 nan 0.000 0.464 504 L N 0.128 121.459 121.223 0.181 0.000 2.607 504 L HA 0.209 4.550 4.340 0.002 0.000 0.228 504 L C 0.327 177.319 176.870 0.203 0.000 1.123 504 L CA -0.121 54.887 54.840 0.280 0.000 0.890 504 L CB 0.386 42.573 42.059 0.214 0.000 1.103 504 L HN 0.082 nan 8.230 nan 0.000 0.468 505 I N 0.907 121.584 120.570 0.179 0.000 2.315 505 I HA 0.279 4.450 4.170 0.002 0.000 0.291 505 I C 0.592 176.787 176.117 0.129 0.000 1.006 505 I CA -0.340 61.019 61.300 0.098 0.000 1.265 505 I CB 1.376 39.430 38.000 0.090 0.000 1.387 505 I HN -0.045 nan 8.210 nan 0.000 0.475 506 A N 7.709 130.526 122.820 -0.006 0.000 2.354 506 A HA 0.479 4.800 4.320 0.002 0.000 0.269 506 A C -0.176 177.566 177.584 0.263 0.000 1.109 506 A CA -0.552 51.552 52.037 0.113 0.000 0.800 506 A CB 0.405 19.310 19.000 -0.159 0.000 1.045 506 A HN 0.549 nan 8.150 nan 0.000 0.489 507 K N 1.695 122.253 120.400 0.263 0.000 2.159 507 K HA 0.336 4.658 4.320 0.002 0.000 0.266 507 K C -0.488 176.167 176.600 0.091 0.000 0.975 507 K CA -0.809 55.595 56.287 0.194 0.000 0.865 507 K CB 1.746 34.309 32.500 0.105 0.000 1.087 507 K HN 0.637 nan 8.250 nan 0.000 0.446 508 L N 2.175 123.357 121.223 -0.068 0.000 2.540 508 L HA 0.009 4.350 4.340 0.002 0.000 0.276 508 L C -0.130 176.593 176.870 -0.245 0.000 1.212 508 L CA 0.793 55.334 54.840 -0.498 0.000 0.893 508 L CB 0.148 42.002 42.059 -0.342 0.000 1.138 508 L HN 0.476 nan 8.230 nan 0.000 0.491 509 D N 5.110 125.348 120.400 -0.271 0.000 2.432 509 D HA 0.182 4.824 4.640 0.002 0.000 0.265 509 D C 0.745 176.984 176.300 -0.102 0.000 1.160 509 D CA -0.358 53.573 54.000 -0.116 0.000 0.911 509 D CB 0.704 41.473 40.800 -0.052 0.000 1.052 509 D HN 0.549 nan 8.370 nan 0.000 0.508 510 M N 1.152 120.700 119.600 -0.088 0.000 2.446 510 M HA -0.072 4.410 4.480 0.002 0.000 0.263 510 M C 1.106 177.382 176.300 -0.041 0.000 1.066 510 M CA 0.631 55.893 55.300 -0.064 0.000 1.087 510 M CB -0.547 32.023 32.600 -0.051 0.000 1.406 510 M HN 0.349 nan 8.290 nan 0.000 0.459 511 N N 0.537 119.215 118.700 -0.037 0.000 2.331 511 N HA -0.115 4.626 4.740 0.002 0.000 0.180 511 N C 1.113 176.607 175.510 -0.027 0.000 1.019 511 N CA 0.910 53.944 53.050 -0.028 0.000 0.881 511 N CB -0.273 38.200 38.487 -0.024 0.000 0.972 511 N HN 0.375 nan 8.380 nan 0.000 0.435 512 N N 0.464 119.148 118.700 -0.026 0.000 2.325 512 N HA 0.148 4.889 4.740 0.002 0.000 0.182 512 N C -0.097 175.409 175.510 -0.006 0.000 1.088 512 N CA -0.146 52.893 53.050 -0.018 0.000 0.879 512 N CB 0.290 38.771 38.487 -0.010 0.000 0.983 512 N HN 0.147 nan 8.380 nan 0.000 0.471 513 A N 0.268 123.080 122.820 -0.013 0.000 2.406 513 A HA 0.288 4.610 4.320 0.002 0.000 0.243 513 A C -0.091 177.493 177.584 0.001 0.000 1.082 513 A CA -0.098 51.936 52.037 -0.004 0.000 0.786 513 A CB 0.125 19.114 19.000 -0.018 0.000 1.029 513 A HN 0.218 nan 8.150 nan 0.000 0.495 514 N N 1.654 120.360 118.700 0.009 0.000 2.501 514 N HA 0.385 5.126 4.740 0.002 0.000 0.245 514 N C -2.864 172.649 175.510 0.006 0.000 0.974 514 N CA -1.488 51.568 53.050 0.009 0.000 0.941 514 N CB 1.005 39.502 38.487 0.017 0.000 1.122 514 N HN 0.264 nan 8.380 nan 0.000 0.507 515 P HA -0.065 nan 4.420 nan 0.000 0.263 515 P C 0.424 177.725 177.300 0.002 0.000 1.168 515 P CA 0.373 63.472 63.100 -0.001 0.000 0.759 515 P CB 0.355 32.053 31.700 -0.002 0.000 0.782 516 M N -0.386 119.214 119.600 0.001 0.000 2.682 516 M HA -0.255 4.226 4.480 0.002 0.000 0.196 516 M C 0.304 176.607 176.300 0.005 0.000 0.542 516 M CA 1.375 56.677 55.300 0.002 0.000 0.593 516 M CB -2.146 30.455 32.600 0.002 0.000 2.183 516 M HN 0.500 nan 8.290 nan 0.000 0.663 517 D N -0.377 120.028 120.400 0.008 0.000 3.001 517 D HA 0.265 4.906 4.640 0.002 0.000 0.183 517 D C 0.052 176.363 176.300 0.017 0.000 1.502 517 D CA 1.575 55.583 54.000 0.012 0.000 1.490 517 D CB 0.784 41.593 40.800 0.014 0.000 1.274 517 D HN 0.597 nan 8.370 nan 0.000 0.269 518 C N 0.976 120.290 119.300 0.023 0.000 3.082 518 C HA 0.766 5.227 4.460 0.002 0.000 0.324 518 C C 0.100 175.111 174.990 0.035 0.000 1.210 518 C CA -1.295 57.743 59.018 0.035 0.000 1.366 518 C CB 0.193 27.963 27.740 0.050 0.000 1.756 518 C HN 0.364 nan 8.230 nan 0.000 0.485 519 L N 1.977 123.227 121.223 0.045 0.000 2.482 519 L HA 0.709 5.050 4.340 0.002 0.000 0.242 519 L C 0.766 177.669 176.870 0.056 0.000 1.210 519 L CA 0.200 55.056 54.840 0.026 0.000 0.819 519 L CB 0.797 42.872 42.059 0.027 0.000 1.203 519 L HN 1.095 nan 8.230 nan 0.000 0.495 520 A N 0.087 122.895 122.820 -0.019 0.000 2.549 520 A HA 0.707 5.028 4.320 0.002 0.000 0.297 520 A C -1.902 175.602 177.584 -0.133 0.000 1.061 520 A CA -0.360 51.696 52.037 0.033 0.000 0.690 520 A CB 1.154 20.171 19.000 0.028 0.000 1.287 520 A HN 0.463 nan 8.150 nan 0.000 0.402 521 Y N 0.102 120.485 120.300 0.138 0.000 2.462 521 Y HA 0.706 5.257 4.550 0.002 0.000 0.346 521 Y C 0.270 176.246 175.900 0.126 0.000 0.976 521 Y CA -0.486 57.700 58.100 0.144 0.000 1.044 521 Y CB 2.249 40.824 38.460 0.192 0.000 1.230 521 Y HN 0.772 nan 8.280 nan 0.000 0.455 522 R N 2.810 123.453 120.500 0.239 0.000 2.343 522 R HA 0.540 4.881 4.340 0.002 0.000 0.320 522 R C -2.249 174.210 176.300 0.265 0.000 0.956 522 R CA -0.508 55.700 56.100 0.180 0.000 0.836 522 R CB 0.384 30.745 30.300 0.101 0.000 1.151 522 R HN 0.554 nan 8.270 nan 0.000 0.450 523 F N 4.629 124.607 119.950 0.046 0.000 2.610 523 F HA 0.415 4.943 4.527 0.001 0.000 0.355 523 F C -1.230 174.600 175.800 0.050 0.000 1.140 523 F CA -0.981 57.023 58.000 0.007 0.000 1.037 523 F CB 1.120 40.067 39.000 -0.089 0.000 1.287 523 F HN 0.545 nan 8.300 nan 0.000 0.457 524 D N 6.577 126.796 120.400 -0.301 0.000 2.210 524 D HA 0.454 5.096 4.640 0.002 0.000 0.249 524 D C -0.067 175.907 176.300 -0.544 0.000 1.062 524 D CA 0.199 54.027 54.000 -0.286 0.000 0.891 524 D CB 2.252 42.960 40.800 -0.154 0.000 1.186 524 D HN 0.411 nan 8.370 nan 0.000 0.432 525 I N 0.967 121.341 120.570 -0.326 0.000 2.509 525 I HA 0.282 4.453 4.170 0.002 0.000 0.293 525 I C -0.455 175.578 176.117 -0.140 0.000 1.020 525 I CA -1.073 60.044 61.300 -0.306 0.000 1.088 525 I CB 2.170 40.047 38.000 -0.205 0.000 1.267 525 I HN -0.098 nan 8.210 nan 0.000 0.430 526 V N 6.749 126.601 119.914 -0.104 0.000 2.417 526 V HA 0.482 4.604 4.120 0.002 0.000 0.291 526 V C 0.070 176.165 176.094 0.003 0.000 1.024 526 V CA -0.487 61.786 62.300 -0.045 0.000 0.861 526 V CB 1.610 33.404 31.823 -0.049 0.000 0.985 526 V HN 0.487 nan 8.190 nan 0.000 0.436 527 L N 3.626 124.862 121.223 0.022 0.000 2.331 527 L HA 0.635 4.977 4.340 0.002 0.000 0.268 527 L C 0.576 177.489 176.870 0.072 0.000 1.015 527 L CA -1.105 53.771 54.840 0.059 0.000 0.807 527 L CB 1.232 43.332 42.059 0.068 0.000 1.293 527 L HN 0.496 nan 8.230 nan 0.000 0.451 528 R N 0.434 120.996 120.500 0.103 0.000 2.537 528 R HA 0.075 4.417 4.340 0.002 0.000 0.281 528 R C 0.280 176.696 176.300 0.194 0.000 0.988 528 R CA 0.051 56.231 56.100 0.134 0.000 1.077 528 R CB 0.091 30.502 30.300 0.186 0.000 0.932 528 R HN 0.814 nan 8.270 nan 0.000 0.409 529 G N 2.013 110.845 108.800 0.054 0.000 2.380 529 G HA2 -0.037 3.924 3.960 0.002 0.000 0.242 529 G HA3 -0.037 3.924 3.960 0.002 0.000 0.242 529 G C -0.528 174.514 174.900 0.238 0.000 1.298 529 G CA -0.309 44.817 45.100 0.043 0.000 0.878 529 G HN 0.597 nan 8.290 nan 0.000 0.542 530 Q N 1.325 121.270 119.800 0.242 0.000 2.322 530 Q HA 0.556 4.897 4.340 0.002 0.000 0.265 530 Q C 0.101 176.005 176.000 -0.160 0.000 0.985 530 Q CA -0.945 54.733 55.803 -0.208 0.000 0.849 530 Q CB 1.071 29.662 28.738 -0.245 0.000 1.274 530 Q HN 0.765 nan 8.270 nan 0.000 0.449 531 R N 0.314 120.637 120.500 -0.294 0.000 2.867 531 R HA 0.766 5.107 4.340 0.002 0.000 0.268 531 R C -1.022 175.094 176.300 -0.307 0.000 1.014 531 R CA -0.873 55.050 56.100 -0.295 0.000 0.946 531 R CB 0.709 30.864 30.300 -0.242 0.000 1.208 531 R HN 0.414 nan 8.270 nan 0.000 0.477 532 K N 0.493 120.735 120.400 -0.262 0.000 2.202 532 K HA 0.269 4.590 4.320 0.002 0.000 0.264 532 K C 0.295 176.730 176.600 -0.276 0.000 1.010 532 K CA 0.004 56.160 56.287 -0.219 0.000 0.940 532 K CB 0.155 32.559 32.500 -0.160 0.000 0.983 532 K HN 0.766 nan 8.250 nan 0.000 0.475 533 T N -0.436 113.990 114.554 -0.215 0.000 2.868 533 T HA 0.523 4.874 4.350 0.002 0.000 0.292 533 T C 0.024 174.616 174.700 -0.179 0.000 1.028 533 T CA 0.071 62.037 62.100 -0.223 0.000 1.059 533 T CB 0.251 69.054 68.868 -0.109 0.000 0.991 533 T HN 1.112 nan 8.240 nan 0.000 0.531 534 H N -1.518 117.529 119.070 -0.038 0.000 3.038 534 H HA 0.423 4.980 4.556 0.002 0.000 0.362 534 H C -0.496 174.857 175.328 0.042 0.000 1.167 534 H CA -2.648 53.340 56.048 -0.100 0.000 1.197 534 H CB -0.382 29.345 29.762 -0.058 0.000 1.840 534 H HN 0.596 nan 8.280 nan 0.000 0.540 535 F N -0.500 119.539 119.950 0.147 0.000 3.056 535 F HA -0.266 4.262 4.527 0.002 0.000 0.266 535 F C 0.614 176.458 175.800 0.073 0.000 0.957 535 F CA 1.277 59.319 58.000 0.070 0.000 0.894 535 F CB -1.470 37.541 39.000 0.019 0.000 0.832 535 F HN 0.684 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.290 120.200 0.151 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.467 56.400 0.111 0.000 0.976 536 E CB 0.000 29.737 29.700 0.061 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440