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 3pcb_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 63.100 63.100 -0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 302 A N -0.236 122.583 122.820 -0.001 0.000 2.332 302 A HA 0.650 4.971 4.320 0.001 0.000 0.258 302 A C 0.108 177.696 177.584 0.007 0.000 1.087 302 A CA 0.670 52.709 52.037 0.003 0.000 0.802 302 A CB -0.152 18.849 19.000 0.002 0.000 1.042 302 A HN 0.871 nan 8.150 nan 0.000 0.489 303 Q N 0.190 119.996 119.800 0.010 0.000 2.394 303 Q HA 0.518 4.859 4.340 0.001 0.000 0.273 303 Q C -0.895 175.113 176.000 0.013 0.000 1.089 303 Q CA -0.323 55.485 55.803 0.008 0.000 0.812 303 Q CB 1.237 29.976 28.738 0.000 0.000 1.353 303 Q HN 0.875 nan 8.270 nan 0.000 0.438 304 D N 0.700 121.107 120.400 0.011 0.000 2.455 304 D HA 0.140 4.781 4.640 0.001 0.000 0.234 304 D C 0.401 176.696 176.300 -0.008 0.000 1.224 304 D CA 0.418 54.426 54.000 0.013 0.000 0.999 304 D CB 0.118 40.927 40.800 0.015 0.000 1.072 304 D HN 0.654 nan 8.370 nan 0.000 0.514 305 N N 0.516 119.205 118.700 -0.019 0.000 2.193 305 N HA 0.097 4.838 4.740 0.001 0.000 0.210 305 N C -0.404 175.049 175.510 -0.096 0.000 1.215 305 N CA -0.441 52.578 53.050 -0.051 0.000 0.901 305 N CB 0.779 39.239 38.487 -0.045 0.000 1.060 305 N HN 0.013 nan 8.380 nan 0.000 0.508 306 S N -0.120 115.516 115.700 -0.106 0.000 2.648 306 S HA 0.615 5.086 4.470 0.001 0.000 0.305 306 S C -0.818 173.642 174.600 -0.233 0.000 1.094 306 S CA -0.835 57.221 58.200 -0.241 0.000 0.983 306 S CB 1.684 64.666 63.200 -0.364 0.000 1.101 306 S HN 0.071 nan 8.310 nan 0.000 0.514 307 R N 0.689 120.964 120.500 -0.375 0.000 2.686 307 R HA 0.546 4.887 4.340 0.001 0.000 0.283 307 R C -1.748 174.299 176.300 -0.421 0.000 0.978 307 R CA -0.456 55.503 56.100 -0.235 0.000 0.897 307 R CB 1.123 31.334 30.300 -0.150 0.000 1.192 307 R HN 0.525 nan 8.270 nan 0.000 0.457 308 F N 0.328 120.295 119.950 0.028 0.000 2.508 308 F HA 0.344 4.872 4.527 0.001 0.000 0.325 308 F C 0.631 176.459 175.800 0.046 0.000 1.090 308 F CA -1.097 56.931 58.000 0.047 0.000 0.945 308 F CB 1.519 40.544 39.000 0.042 0.000 1.156 308 F HN 0.012 nan 8.300 nan 0.000 0.463 309 V N 4.962 125.001 119.914 0.208 0.000 2.557 309 V HA -0.077 4.044 4.120 0.001 0.000 0.301 309 V C 0.600 176.762 176.094 0.113 0.000 1.026 309 V CA -0.301 62.067 62.300 0.113 0.000 1.137 309 V CB -0.465 31.377 31.823 0.031 0.000 0.917 309 V HN 0.344 nan 8.190 nan 0.000 0.484 310 I N 5.630 126.252 120.570 0.086 0.000 2.845 310 I HA 0.002 4.172 4.170 0.001 0.000 0.296 310 I C 1.186 177.351 176.117 0.079 0.000 1.216 310 I CA 0.538 61.886 61.300 0.080 0.000 1.438 310 I CB -0.498 37.540 38.000 0.064 0.000 1.342 310 I HN 0.634 nan 8.210 nan 0.000 0.577 311 R N 3.571 124.129 120.500 0.096 0.000 2.643 311 R HA 0.034 4.375 4.340 0.001 0.000 0.270 311 R C -0.098 176.293 176.300 0.151 0.000 1.061 311 R CA -0.393 55.793 56.100 0.144 0.000 1.107 311 R CB 0.411 30.795 30.300 0.140 0.000 0.999 311 R HN 0.464 nan 8.270 nan 0.000 0.460 312 D N 2.186 122.704 120.400 0.195 0.000 2.479 312 D HA 0.076 4.717 4.640 0.001 0.000 0.218 312 D C 0.419 176.894 176.300 0.290 0.000 1.131 312 D CA -0.187 53.917 54.000 0.173 0.000 0.916 312 D CB 0.496 41.344 40.800 0.081 0.000 1.022 312 D HN 0.329 nan 8.370 nan 0.000 0.515 313 R N 2.149 122.783 120.500 0.223 0.000 2.339 313 R HA 0.077 4.418 4.340 0.001 0.000 0.199 313 R C 0.985 177.396 176.300 0.184 0.000 1.018 313 R CA 0.298 56.526 56.100 0.215 0.000 1.036 313 R CB 0.248 30.631 30.300 0.138 0.000 0.899 313 R HN 0.348 nan 8.270 nan 0.000 0.473 314 N N -0.684 118.126 118.700 0.184 0.000 2.322 314 N HA -0.078 4.663 4.740 0.001 0.000 0.181 314 N C 0.871 176.496 175.510 0.191 0.000 1.088 314 N CA 0.283 53.425 53.050 0.153 0.000 0.885 314 N CB 0.265 38.825 38.487 0.121 0.000 1.013 314 N HN 0.390 nan 8.380 nan 0.000 0.472 315 W N 2.039 123.332 121.300 -0.012 0.000 2.480 315 W HA 0.017 4.677 4.660 -0.001 0.000 0.299 315 W C 0.530 176.970 176.519 -0.131 0.000 1.187 315 W CA 0.723 58.010 57.345 -0.097 0.000 1.347 315 W CB -0.132 29.225 29.460 -0.172 0.000 1.121 315 W HN -0.019 nan 8.180 nan 0.000 0.533 316 H N 1.498 120.653 119.070 0.142 0.000 2.671 316 H HA 0.092 4.649 4.556 0.002 0.000 0.372 316 H C -1.746 173.579 175.328 -0.005 0.000 1.227 316 H CA -0.829 55.239 56.048 0.034 0.000 1.426 316 H CB -0.053 29.767 29.762 0.097 0.000 1.480 316 H HN -0.106 nan 8.280 nan 0.000 0.611 317 P HA 0.015 nan 4.420 nan 0.000 0.271 317 P C -0.009 177.351 177.300 0.099 0.000 1.218 317 P CA -0.270 62.874 63.100 0.074 0.000 0.780 317 P CB 1.130 32.874 31.700 0.074 0.000 0.901 318 K N 1.308 121.753 120.400 0.075 0.000 2.107 318 K HA 0.301 4.622 4.320 0.001 0.000 0.251 318 K C 1.510 178.152 176.600 0.070 0.000 1.012 318 K CA -0.367 55.963 56.287 0.070 0.000 0.920 318 K CB 0.447 32.980 32.500 0.056 0.000 1.033 318 K HN 0.433 nan 8.250 nan 0.000 0.478 319 A N 1.290 124.143 122.820 0.055 0.000 1.873 319 A HA -0.112 4.208 4.320 0.001 0.000 0.215 319 A C 0.834 178.439 177.584 0.035 0.000 1.186 319 A CA 1.059 53.122 52.037 0.044 0.000 0.616 319 A CB -0.222 18.795 19.000 0.028 0.000 0.823 319 A HN 0.433 nan 8.150 nan 0.000 0.442 320 L N 1.956 123.197 121.223 0.031 0.000 2.268 320 L HA 0.459 4.800 4.340 0.001 0.000 0.289 320 L C -0.108 176.786 176.870 0.039 0.000 1.064 320 L CA 0.788 55.641 54.840 0.022 0.000 0.824 320 L CB 0.569 42.636 42.059 0.013 0.000 1.202 320 L HN 0.257 nan 8.230 nan 0.000 0.433 321 T N 2.688 117.274 114.554 0.053 0.000 3.209 321 T HA 0.395 4.746 4.350 0.001 0.000 0.366 321 T C -1.996 172.759 174.700 0.090 0.000 1.293 321 T CA -1.389 60.761 62.100 0.083 0.000 1.417 321 T CB 0.905 69.850 68.868 0.128 0.000 1.013 321 T HN 0.377 nan 8.240 nan 0.000 0.572 322 P HA -0.133 nan 4.420 nan 0.000 0.218 322 P C 1.006 178.343 177.300 0.062 0.000 1.146 322 P CA 1.135 64.258 63.100 0.039 0.000 0.820 322 P CB 0.118 31.829 31.700 0.019 0.000 0.778 323 D N -2.538 117.914 120.400 0.087 0.000 2.264 323 D HA -0.143 4.498 4.640 0.001 0.000 0.208 323 D C 0.523 176.932 176.300 0.181 0.000 0.966 323 D CA 0.881 54.936 54.000 0.093 0.000 0.864 323 D CB -0.578 40.265 40.800 0.072 0.000 0.933 323 D HN 0.234 nan 8.370 nan 0.000 0.499 324 Y N 2.346 122.685 120.300 0.066 0.000 2.802 324 Y HA 0.187 4.738 4.550 0.002 0.000 0.330 324 Y C 1.067 177.021 175.900 0.089 0.000 1.193 324 Y CA -1.186 56.994 58.100 0.134 0.000 1.427 324 Y CB -0.468 38.079 38.460 0.146 0.000 1.357 324 Y HN -0.249 nan 8.280 nan 0.000 0.501 325 K N 1.145 121.624 120.400 0.132 0.000 2.071 325 K HA -0.252 4.069 4.320 0.001 0.000 0.217 325 K C 1.608 178.128 176.600 -0.133 0.000 1.054 325 K CA 2.634 58.910 56.287 -0.018 0.000 0.937 325 K CB -0.224 32.264 32.500 -0.020 0.000 0.719 325 K HN 0.517 nan 8.250 nan 0.000 0.454 326 T N 0.734 115.148 114.554 -0.233 0.000 2.849 326 T HA -0.152 4.199 4.350 0.001 0.000 0.270 326 T C 1.994 176.484 174.700 -0.350 0.000 1.066 326 T CA 1.591 63.525 62.100 -0.278 0.000 1.130 326 T CB -0.312 68.414 68.868 -0.235 0.000 0.864 326 T HN 0.444 nan 8.240 nan 0.000 0.481 327 S N 0.943 116.335 115.700 -0.513 0.000 2.474 327 S HA -0.005 4.466 4.470 0.001 0.000 0.235 327 S C 1.958 176.472 174.600 -0.144 0.000 0.997 327 S CA 0.351 58.362 58.200 -0.315 0.000 0.949 327 S CB -0.724 62.318 63.200 -0.263 0.000 0.766 327 S HN 0.516 nan 8.310 nan 0.000 0.517 328 I N 2.002 122.501 120.570 -0.119 0.000 2.099 328 I HA -0.146 4.024 4.170 0.001 0.000 0.239 328 I C 2.910 178.995 176.117 -0.052 0.000 1.066 328 I CA 1.581 62.843 61.300 -0.064 0.000 1.324 328 I CB -0.491 37.481 38.000 -0.047 0.000 1.037 328 I HN 0.474 nan 8.210 nan 0.000 0.401 329 A N -0.038 122.747 122.820 -0.059 0.000 2.218 329 A HA 0.088 4.409 4.320 0.001 0.000 0.209 329 A C 1.700 179.258 177.584 -0.044 0.000 1.168 329 A CA 0.323 52.333 52.037 -0.044 0.000 0.804 329 A CB -0.214 18.763 19.000 -0.039 0.000 0.834 329 A HN 0.329 nan 8.150 nan 0.000 0.482 330 R N 0.659 121.123 120.500 -0.060 0.000 2.696 330 R HA 0.189 4.530 4.340 0.001 0.000 0.355 330 R C -0.744 175.534 176.300 -0.036 0.000 1.138 330 R CA 0.321 56.392 56.100 -0.049 0.000 1.059 330 R CB 0.343 30.605 30.300 -0.064 0.000 1.380 330 R HN 0.458 nan 8.270 nan 0.000 0.578 331 S N 0.102 115.785 115.700 -0.028 0.000 2.557 331 S HA 0.573 5.044 4.470 0.001 0.000 0.291 331 S C -2.560 172.036 174.600 -0.007 0.000 1.116 331 S CA -1.687 56.505 58.200 -0.013 0.000 0.992 331 S CB 2.227 65.419 63.200 -0.012 0.000 1.028 331 S HN -0.089 nan 8.310 nan 0.000 0.484 332 P HA 0.402 nan 4.420 nan 0.000 0.272 332 P C 0.184 177.486 177.300 0.003 0.000 1.230 332 P CA -0.623 62.478 63.100 0.002 0.000 0.788 332 P CB 0.564 32.268 31.700 0.005 0.000 0.949 333 R N -0.445 120.057 120.500 0.003 0.000 2.344 333 R HA 0.165 4.506 4.340 0.001 0.000 0.209 333 R C 0.484 176.788 176.300 0.007 0.000 0.886 333 R CA 0.299 56.402 56.100 0.004 0.000 1.040 333 R CB 0.241 30.543 30.300 0.002 0.000 1.114 333 R HN 0.556 nan 8.270 nan 0.000 0.547 334 Q N 0.456 120.260 119.800 0.007 0.000 2.227 334 Q HA 0.454 4.795 4.340 0.001 0.000 0.245 334 Q C -0.346 175.661 176.000 0.011 0.000 0.926 334 Q CA -0.347 55.462 55.803 0.009 0.000 0.895 334 Q CB 1.662 30.405 28.738 0.008 0.000 1.230 334 Q HN 0.064 nan 8.270 nan 0.000 0.450 335 A N 2.205 125.033 122.820 0.013 0.000 2.407 335 A HA 0.310 4.630 4.320 0.001 0.000 0.248 335 A C 0.065 177.659 177.584 0.016 0.000 1.082 335 A CA -0.379 51.668 52.037 0.016 0.000 0.785 335 A CB 0.088 19.098 19.000 0.017 0.000 1.020 335 A HN 0.687 nan 8.150 nan 0.000 0.489 336 L N 1.758 122.992 121.223 0.018 0.000 2.456 336 L HA 0.168 4.509 4.340 0.001 0.000 0.272 336 L C -0.167 176.714 176.870 0.019 0.000 1.189 336 L CA -0.396 54.454 54.840 0.018 0.000 0.846 336 L CB 0.570 42.641 42.059 0.020 0.000 1.111 336 L HN 0.403 nan 8.230 nan 0.000 0.475 337 V N 2.540 122.464 119.914 0.017 0.000 2.406 337 V HA 0.111 4.232 4.120 0.001 0.000 0.272 337 V C 0.447 176.553 176.094 0.020 0.000 1.043 337 V CA -0.281 62.029 62.300 0.018 0.000 0.915 337 V CB 1.307 33.140 31.823 0.015 0.000 0.988 337 V HN 0.788 nan 8.190 nan 0.000 0.466 338 S N 6.490 122.204 115.700 0.023 0.000 2.528 338 S HA 0.576 5.047 4.470 0.001 0.000 0.277 338 S C -0.110 174.506 174.600 0.026 0.000 1.297 338 S CA -0.249 57.967 58.200 0.027 0.000 1.052 338 S CB 0.244 63.462 63.200 0.029 0.000 0.917 338 S HN 0.675 nan 8.310 nan 0.000 0.492 339 I N 0.602 121.189 120.570 0.028 0.000 2.828 339 I HA 0.702 4.873 4.170 0.001 0.000 0.302 339 I C -2.627 173.511 176.117 0.035 0.000 1.101 339 I CA -2.696 58.621 61.300 0.028 0.000 1.031 339 I CB 1.363 39.378 38.000 0.025 0.000 1.231 339 I HN 0.321 nan 8.210 nan 0.000 0.427 340 P HA 0.255 nan 4.420 nan 0.000 0.272 340 P C -1.169 176.158 177.300 0.044 0.000 1.230 340 P CA -0.238 62.886 63.100 0.040 0.000 0.788 340 P CB 0.552 32.273 31.700 0.035 0.000 0.949 341 Q N 0.343 120.175 119.800 0.053 0.000 2.314 341 Q HA 0.423 4.764 4.340 0.001 0.000 0.258 341 Q C 0.255 176.286 176.000 0.052 0.000 0.954 341 Q CA -0.061 55.781 55.803 0.065 0.000 0.890 341 Q CB 0.797 29.591 28.738 0.094 0.000 1.210 341 Q HN 0.634 nan 8.270 nan 0.000 0.410 342 S N 1.178 116.909 115.700 0.052 0.000 2.704 342 S HA 0.368 4.839 4.470 0.001 0.000 0.296 342 S C 0.600 175.228 174.600 0.047 0.000 1.138 342 S CA -0.869 57.355 58.200 0.041 0.000 0.875 342 S CB 0.645 63.863 63.200 0.031 0.000 1.151 342 S HN 0.758 nan 8.310 nan 0.000 0.500 343 I N 1.440 122.031 120.570 0.036 0.000 2.315 343 I HA -0.171 4.000 4.170 0.001 0.000 0.251 343 I C 2.177 178.315 176.117 0.034 0.000 1.125 343 I CA 1.771 63.092 61.300 0.035 0.000 1.392 343 I CB -0.375 37.639 38.000 0.022 0.000 1.065 343 I HN 0.751 nan 8.210 nan 0.000 0.424 344 S N 0.383 116.100 115.700 0.028 0.000 2.370 344 S HA -0.215 4.256 4.470 0.001 0.000 0.226 344 S C 1.708 176.322 174.600 0.023 0.000 1.033 344 S CA 1.916 60.129 58.200 0.021 0.000 1.011 344 S CB -0.225 62.986 63.200 0.018 0.000 0.852 344 S HN 0.549 nan 8.310 nan 0.000 0.457 345 E N 0.084 120.305 120.200 0.035 0.000 2.276 345 E HA 0.029 4.380 4.350 0.001 0.000 0.193 345 E C 2.110 178.741 176.600 0.051 0.000 0.983 345 E CA 1.015 57.434 56.400 0.033 0.000 0.861 345 E CB -0.276 29.449 29.700 0.041 0.000 0.817 345 E HN 0.626 nan 8.360 nan 0.000 0.485 346 T N -1.718 112.901 114.554 0.108 0.000 3.129 346 T HA 0.046 4.397 4.350 0.001 0.000 0.251 346 T C 0.941 175.752 174.700 0.186 0.000 1.117 346 T CA 0.415 62.651 62.100 0.226 0.000 1.034 346 T CB -0.433 68.577 68.868 0.236 0.000 0.968 346 T HN 0.150 nan 8.240 nan 0.000 0.526 347 T N -1.829 112.774 114.554 0.080 0.000 2.949 347 T HA 0.790 5.141 4.350 0.001 0.000 0.287 347 T C 0.028 174.727 174.700 -0.002 0.000 1.034 347 T CA -0.416 61.709 62.100 0.043 0.000 1.018 347 T CB 1.906 70.790 68.868 0.027 0.000 1.135 347 T HN 0.599 nan 8.240 nan 0.000 0.532 348 G N 0.468 109.253 108.800 -0.025 0.000 2.466 348 G HA2 0.587 4.548 3.960 0.001 0.000 0.291 348 G HA3 0.587 4.548 3.960 0.001 0.000 0.291 348 G C -3.166 171.661 174.900 -0.123 0.000 1.460 348 G CA -1.076 43.989 45.100 -0.057 0.000 0.791 348 G HN 0.795 nan 8.290 nan 0.000 0.505 349 P HA 0.219 nan 4.420 nan 0.000 0.271 349 P C -0.994 175.935 177.300 -0.618 0.000 1.218 349 P CA -0.374 62.443 63.100 -0.472 0.000 0.780 349 P CB 1.101 32.381 31.700 -0.701 0.000 0.901 350 N N 1.747 120.110 118.700 -0.562 0.000 2.392 350 N HA 0.196 4.937 4.740 0.001 0.000 0.283 350 N C -0.707 174.526 175.510 -0.462 0.000 1.003 350 N CA -0.462 52.362 53.050 -0.377 0.000 0.892 350 N CB 0.485 38.866 38.487 -0.178 0.000 1.193 350 N HN 0.149 nan 8.380 nan 0.000 0.487 351 F N 1.276 121.243 119.950 0.028 0.000 2.647 351 F HA 0.266 4.794 4.527 0.001 0.000 0.300 351 F C 2.037 177.882 175.800 0.075 0.000 1.106 351 F CA -0.315 57.721 58.000 0.061 0.000 1.313 351 F CB 0.154 39.230 39.000 0.127 0.000 1.007 351 F HN 0.413 nan 8.300 nan 0.000 0.536 352 S N -0.560 115.164 115.700 0.040 0.000 2.374 352 S HA -0.251 4.220 4.470 0.001 0.000 0.227 352 S C 1.396 175.916 174.600 -0.133 0.000 1.037 352 S CA 1.708 59.845 58.200 -0.105 0.000 1.024 352 S CB -0.516 62.450 63.200 -0.390 0.000 0.861 352 S HN 0.582 nan 8.310 nan 0.000 0.456 353 H N -0.436 118.720 119.070 0.144 0.000 2.539 353 H HA 0.328 4.885 4.556 0.002 0.000 0.267 353 H C 0.120 175.487 175.328 0.065 0.000 0.982 353 H CA -0.562 55.544 56.048 0.097 0.000 1.146 353 H CB 0.028 29.822 29.762 0.053 0.000 1.382 353 H HN 0.159 nan 8.280 nan 0.000 0.577 354 L N 1.466 122.755 121.223 0.110 0.000 2.456 354 L HA 0.198 4.539 4.340 0.001 0.000 0.272 354 L C 0.943 177.654 176.870 -0.266 0.000 1.189 354 L CA 0.045 54.798 54.840 -0.144 0.000 0.846 354 L CB 0.669 42.538 42.059 -0.317 0.000 1.111 354 L HN 0.168 nan 8.230 nan 0.000 0.475 355 G N 4.817 113.476 108.800 -0.235 0.000 2.519 355 G HA2 0.299 4.260 3.960 0.001 0.000 0.306 355 G HA3 0.299 4.260 3.960 0.001 0.000 0.306 355 G C -0.639 174.132 174.900 -0.215 0.000 0.965 355 G CA -0.374 44.652 45.100 -0.124 0.000 1.291 355 G HN 0.405 nan 8.290 nan 0.000 0.450 356 F N 1.675 121.647 119.950 0.037 0.000 2.396 356 F HA 0.470 4.998 4.527 0.002 0.000 0.343 356 F C 1.311 177.125 175.800 0.024 0.000 1.104 356 F CA -0.276 57.744 58.000 0.033 0.000 1.161 356 F CB 1.442 40.461 39.000 0.031 0.000 1.146 356 F HN 0.487 nan 8.300 nan 0.000 0.522 357 G N 0.809 109.728 108.800 0.199 0.000 2.572 357 G HA2 0.386 4.346 3.960 0.001 0.000 0.261 357 G HA3 0.386 4.346 3.960 0.001 0.000 0.261 357 G C 0.754 175.720 174.900 0.110 0.000 1.197 357 G CA -0.178 44.987 45.100 0.108 0.000 0.870 357 G HN 0.906 nan 8.290 nan 0.000 0.548 358 A N -0.002 122.801 122.820 -0.028 0.000 2.019 358 A HA -0.037 4.284 4.320 0.001 0.000 0.219 358 A C 1.451 178.971 177.584 -0.106 0.000 1.164 358 A CA 1.248 53.197 52.037 -0.146 0.000 0.644 358 A CB -0.267 18.506 19.000 -0.377 0.000 0.805 358 A HN 0.634 nan 8.150 nan 0.000 0.449 359 H N -1.038 118.147 119.070 0.193 0.000 2.475 359 H HA 0.153 4.710 4.556 0.001 0.000 0.276 359 H C 0.174 175.606 175.328 0.174 0.000 1.126 359 H CA -0.275 55.861 56.048 0.147 0.000 1.023 359 H CB 0.042 29.841 29.762 0.062 0.000 1.669 359 H HN 0.381 nan 8.280 nan 0.000 0.573 360 D N 0.409 121.034 120.400 0.374 0.000 2.149 360 D HA -0.160 4.481 4.640 0.001 0.000 0.198 360 D C 1.869 178.398 176.300 0.382 0.000 0.990 360 D CA 1.455 55.662 54.000 0.345 0.000 0.839 360 D CB -0.073 40.956 40.800 0.382 0.000 0.948 360 D HN 0.764 nan 8.370 nan 0.000 0.460 361 H N -2.349 116.869 119.070 0.246 0.000 2.551 361 H HA 0.224 4.780 4.556 0.001 0.000 0.271 361 H C -0.247 175.279 175.328 0.330 0.000 0.984 361 H CA -0.242 56.001 56.048 0.324 0.000 1.164 361 H CB 0.305 30.101 29.762 0.058 0.000 1.437 361 H HN -0.196 nan 8.280 nan 0.000 0.550 362 D N 0.969 121.205 120.400 -0.274 0.000 2.477 362 D HA 0.082 4.723 4.640 0.001 0.000 0.239 362 D C 0.535 176.829 176.300 -0.010 0.000 1.102 362 D CA -0.571 53.311 54.000 -0.196 0.000 0.901 362 D CB 0.864 41.481 40.800 -0.305 0.000 1.026 362 D HN 0.214 nan 8.370 nan 0.000 0.515 363 L N 2.984 124.244 121.223 0.062 0.000 2.353 363 L HA -0.078 4.263 4.340 0.001 0.000 0.220 363 L C 1.997 178.938 176.870 0.119 0.000 1.133 363 L CA 0.668 55.549 54.840 0.069 0.000 0.798 363 L CB -0.237 41.887 42.059 0.109 0.000 0.922 363 L HN 0.441 nan 8.230 nan 0.000 0.445 364 L N -1.464 119.819 121.223 0.100 0.000 2.217 364 L HA -0.070 4.271 4.340 0.001 0.000 0.211 364 L C 1.752 178.639 176.870 0.029 0.000 1.107 364 L CA 1.658 56.551 54.840 0.089 0.000 0.783 364 L CB -0.190 41.899 42.059 0.050 0.000 0.919 364 L HN 0.215 nan 8.230 nan 0.000 0.442 365 L N -1.490 119.706 121.223 -0.045 0.000 2.993 365 L HA 0.178 4.519 4.340 0.001 0.000 0.264 365 L C 1.340 178.191 176.870 -0.031 0.000 1.154 365 L CA 0.039 54.810 54.840 -0.115 0.000 0.972 365 L CB -0.179 41.624 42.059 -0.426 0.000 1.373 365 L HN 0.216 nan 8.230 nan 0.000 0.564 366 N N 0.525 119.250 118.700 0.042 0.000 2.521 366 N HA -0.088 4.653 4.740 0.001 0.000 0.188 366 N C 0.312 175.890 175.510 0.114 0.000 1.146 366 N CA 0.137 53.250 53.050 0.106 0.000 0.893 366 N CB -0.068 38.497 38.487 0.130 0.000 0.975 366 N HN 0.229 nan 8.380 nan 0.000 0.451 372 L N 1.519 122.772 121.223 0.049 0.000 2.343 372 L HA 0.638 4.979 4.340 0.001 0.000 0.275 372 L C -1.801 175.107 176.870 0.064 0.000 1.056 372 L CA -2.185 52.687 54.840 0.053 0.000 0.804 372 L CB 1.102 43.178 42.059 0.029 0.000 1.203 372 L HN 0.317 nan 8.230 nan 0.000 0.440 373 P HA 0.272 nan 4.420 nan 0.000 0.274 373 P C -0.543 176.748 177.300 -0.015 0.000 1.231 373 P CA -0.229 62.908 63.100 0.062 0.000 0.790 373 P CB 0.646 32.419 31.700 0.122 0.000 0.951 374 I N 0.981 121.519 120.570 -0.053 0.000 2.365 374 I HA 0.607 4.778 4.170 0.001 0.000 0.291 374 I C 1.007 177.049 176.117 -0.125 0.000 1.004 374 I CA 0.453 61.711 61.300 -0.070 0.000 1.311 374 I CB 0.631 38.598 38.000 -0.054 0.000 1.401 374 I HN 0.619 nan 8.210 nan 0.000 0.491 375 G N 4.745 113.480 108.800 -0.108 0.000 2.361 375 G HA2 -0.025 3.936 3.960 0.001 0.000 0.331 375 G HA3 -0.025 3.936 3.960 0.001 0.000 0.331 375 G C -1.313 173.524 174.900 -0.106 0.000 1.324 375 G CA -1.004 44.014 45.100 -0.137 0.000 0.984 375 G HN 0.573 nan 8.290 nan 0.000 0.586 376 E N 0.889 121.020 120.200 -0.115 0.000 2.159 376 E HA 0.287 4.637 4.350 0.001 0.000 0.272 376 E C 0.445 177.016 176.600 -0.049 0.000 1.138 376 E CA -0.057 56.299 56.400 -0.073 0.000 0.915 376 E CB 0.506 30.157 29.700 -0.082 0.000 1.028 376 E HN 0.391 nan 8.360 nan 0.000 0.423 377 R N 3.526 124.017 120.500 -0.015 0.000 2.449 377 R HA 0.268 4.609 4.340 0.001 0.000 0.296 377 R C 0.312 176.648 176.300 0.061 0.000 1.047 377 R CA 0.202 56.313 56.100 0.019 0.000 1.018 377 R CB -0.101 30.213 30.300 0.023 0.000 0.962 377 R HN 0.549 nan 8.270 nan 0.000 0.428 378 I N -1.021 119.607 120.570 0.097 0.000 2.994 378 I HA 0.528 4.699 4.170 0.001 0.000 0.306 378 I C -0.841 175.392 176.117 0.192 0.000 1.195 378 I CA -1.306 60.097 61.300 0.171 0.000 1.001 378 I CB 2.078 40.237 38.000 0.265 0.000 1.244 378 I HN 0.398 nan 8.210 nan 0.000 0.437 379 I N 4.110 124.809 120.570 0.215 0.000 2.377 379 I HA 0.449 4.620 4.170 0.001 0.000 0.293 379 I C -0.722 175.577 176.117 0.303 0.000 0.987 379 I CA -1.024 60.409 61.300 0.221 0.000 1.185 379 I CB 1.983 40.071 38.000 0.146 0.000 1.341 379 I HN 0.308 nan 8.210 nan 0.000 0.455 380 V N 6.184 126.315 119.914 0.362 0.000 2.350 380 V HA 0.762 4.883 4.120 0.001 0.000 0.285 380 V C 0.089 176.410 176.094 0.379 0.000 1.014 380 V CA -0.294 62.269 62.300 0.439 0.000 0.831 380 V CB 1.126 33.268 31.823 0.532 0.000 1.000 380 V HN 0.854 nan 8.190 nan 0.000 0.433 381 A N 3.620 126.544 122.820 0.173 0.000 2.527 381 A HA 1.089 5.409 4.320 0.001 0.000 0.293 381 A C -0.015 177.395 177.584 -0.290 0.000 1.117 381 A CA -0.105 51.818 52.037 -0.191 0.000 0.723 381 A CB 2.256 21.198 19.000 -0.097 0.000 1.313 381 A HN 1.471 nan 8.150 nan 0.000 0.411 382 G N -0.385 108.040 108.800 -0.625 0.000 2.321 382 G HA2 0.519 4.480 3.960 0.001 0.000 0.296 382 G HA3 0.519 4.480 3.960 0.001 0.000 0.296 382 G C -1.678 173.135 174.900 -0.146 0.000 1.287 382 G CA -0.756 44.215 45.100 -0.214 0.000 0.846 382 G HN 0.726 nan 8.290 nan 0.000 0.508 383 R N -0.767 119.714 120.500 -0.032 0.000 2.686 383 R HA 0.655 4.996 4.340 0.001 0.000 0.286 383 R C -1.154 175.123 176.300 -0.039 0.000 0.969 383 R CA -0.632 55.347 56.100 -0.201 0.000 0.898 383 R CB 2.309 32.333 30.300 -0.460 0.000 1.183 383 R HN 0.379 nan 8.270 nan 0.000 0.456 384 V N 5.004 124.905 119.914 -0.023 0.000 2.350 384 V HA 0.353 4.474 4.120 0.001 0.000 0.276 384 V C 0.201 176.270 176.094 -0.042 0.000 1.028 384 V CA -0.535 61.767 62.300 0.004 0.000 0.860 384 V CB 1.094 32.953 31.823 0.061 0.000 0.990 384 V HN 0.573 nan 8.190 nan 0.000 0.453 385 V N 1.601 121.493 119.914 -0.038 0.000 3.155 385 V HA 0.870 4.991 4.120 0.001 0.000 0.313 385 V C -0.695 175.406 176.094 0.011 0.000 1.162 385 V CA -0.828 61.459 62.300 -0.021 0.000 1.048 385 V CB 2.314 34.112 31.823 -0.041 0.000 1.092 385 V HN 0.768 nan 8.190 nan 0.000 0.447 386 D N -0.007 120.419 120.400 0.042 0.000 2.487 386 D HA 0.296 4.937 4.640 0.001 0.000 0.262 386 D C 0.722 177.029 176.300 0.012 0.000 1.130 386 D CA -0.499 53.543 54.000 0.070 0.000 1.038 386 D CB 1.328 42.221 40.800 0.155 0.000 1.142 386 D HN 0.607 nan 8.370 nan 0.000 0.575 387 Q N -1.193 118.576 119.800 -0.051 0.000 2.297 387 Q HA -0.159 4.182 4.340 0.001 0.000 0.208 387 Q C 1.016 176.841 176.000 -0.292 0.000 0.981 387 Q CA 1.293 56.970 55.803 -0.209 0.000 0.876 387 Q CB -0.277 28.281 28.738 -0.301 0.000 0.921 387 Q HN 0.533 nan 8.270 nan 0.000 0.446 388 Y N -1.177 119.115 120.300 -0.013 0.000 2.544 388 Y HA 0.118 4.669 4.550 0.002 0.000 0.286 388 Y C 1.654 177.542 175.900 -0.020 0.000 1.141 388 Y CA 0.691 58.780 58.100 -0.018 0.000 1.299 388 Y CB 0.540 38.989 38.460 -0.018 0.000 1.030 388 Y HN 0.193 nan 8.280 nan 0.000 0.543 389 G N 0.408 109.260 108.800 0.086 0.000 2.159 389 G HA2 -0.283 3.678 3.960 0.001 0.000 0.227 389 G HA3 -0.283 3.678 3.960 0.001 0.000 0.227 389 G C 0.216 175.142 174.900 0.044 0.000 0.986 389 G CA -0.037 45.089 45.100 0.042 0.000 0.651 389 G HN 0.320 nan 8.290 nan 0.000 0.523 390 K N 1.232 121.675 120.400 0.072 0.000 2.258 390 K HA 0.520 4.841 4.320 0.001 0.000 0.284 390 K C -2.342 174.274 176.600 0.026 0.000 1.051 390 K CA -1.826 54.490 56.287 0.048 0.000 0.923 390 K CB 1.196 33.734 32.500 0.063 0.000 1.046 390 K HN 0.030 nan 8.250 nan 0.000 0.474 391 P HA -0.037 nan 4.420 nan 0.000 0.269 391 P C -1.102 176.200 177.300 0.004 0.000 1.215 391 P CA -0.408 62.673 63.100 -0.031 0.000 0.780 391 P CB 0.676 32.345 31.700 -0.051 0.000 0.898 392 V N 3.993 123.908 119.914 0.003 0.000 2.284 392 V HA 0.297 4.418 4.120 0.001 0.000 0.274 392 V C -2.026 174.088 176.094 0.032 0.000 1.023 392 V CA -1.757 60.565 62.300 0.036 0.000 0.808 392 V CB 1.015 32.871 31.823 0.056 0.000 1.035 392 V HN 0.563 nan 8.190 nan 0.000 0.445 393 P HA 0.312 nan 4.420 nan 0.000 0.281 393 P C -0.141 177.184 177.300 0.041 0.000 1.249 393 P CA -0.340 62.778 63.100 0.031 0.000 0.810 393 P CB 0.524 32.239 31.700 0.025 0.000 1.008 394 N N -2.306 116.418 118.700 0.039 0.000 2.725 394 N HA -0.147 4.594 4.740 0.001 0.000 0.251 394 N C -0.357 175.206 175.510 0.089 0.000 1.031 394 N CA 0.910 53.988 53.050 0.046 0.000 0.720 394 N CB -1.729 36.774 38.487 0.027 0.000 0.930 394 N HN 0.443 nan 8.380 nan 0.000 0.543 395 T N 0.208 114.823 114.554 0.101 0.000 2.925 395 T HA 0.552 4.903 4.350 0.001 0.000 0.285 395 T C -0.428 174.377 174.700 0.174 0.000 1.021 395 T CA -0.714 61.476 62.100 0.150 0.000 1.042 395 T CB 1.037 69.977 68.868 0.120 0.000 1.037 395 T HN 0.213 nan 8.240 nan 0.000 0.481 396 L N 5.480 126.852 121.223 0.249 0.000 2.281 396 L HA 0.579 4.920 4.340 0.001 0.000 0.285 396 L C -1.015 175.942 176.870 0.144 0.000 1.074 396 L CA 0.019 54.975 54.840 0.193 0.000 0.817 396 L CB 0.598 42.733 42.059 0.127 0.000 1.168 396 L HN 0.359 nan 8.230 nan 0.000 0.434 397 V N 5.310 125.311 119.914 0.145 0.000 2.409 397 V HA 0.507 4.628 4.120 0.001 0.000 0.291 397 V C -0.334 175.892 176.094 0.219 0.000 1.020 397 V CA -0.670 61.731 62.300 0.168 0.000 0.848 397 V CB 1.412 33.311 31.823 0.127 0.000 0.990 397 V HN 0.779 nan 8.190 nan 0.000 0.430 398 E N 5.031 125.301 120.200 0.116 0.000 2.238 398 E HA 0.814 5.165 4.350 0.001 0.000 0.267 398 E C -0.798 175.728 176.600 -0.124 0.000 0.887 398 E CA -0.818 55.620 56.400 0.063 0.000 0.769 398 E CB 2.477 32.239 29.700 0.104 0.000 1.187 398 E HN 0.748 nan 8.360 nan 0.000 0.416 399 M N 0.438 119.880 119.600 -0.263 0.000 2.575 399 M HA 0.776 5.257 4.480 0.001 0.000 0.284 399 M C -1.845 174.458 176.300 0.005 0.000 1.253 399 M CA -0.739 54.277 55.300 -0.473 0.000 0.861 399 M CB 1.421 33.227 32.600 -1.324 0.000 1.733 399 M HN 0.580 nan 8.290 nan 0.000 0.462 400 W N 0.680 121.865 121.300 -0.192 0.000 3.372 400 W HA 0.797 5.459 4.660 0.002 0.000 0.315 400 W C -1.988 174.610 176.519 0.131 0.000 1.223 400 W CA -0.429 56.900 57.345 -0.027 0.000 1.202 400 W CB 0.775 30.235 29.460 0.000 0.000 1.367 400 W HN 1.174 nan 8.180 nan 0.000 0.531 401 Q N 2.232 122.159 119.800 0.212 0.000 2.685 401 Q HA 0.823 5.164 4.340 0.001 0.000 0.301 401 Q C -1.175 174.733 176.000 -0.154 0.000 0.924 401 Q CA -1.210 54.617 55.803 0.040 0.000 0.755 401 Q CB 1.630 30.333 28.738 -0.057 0.000 1.470 401 Q HN 0.896 nan 8.270 nan 0.000 0.434 402 A N 1.008 123.424 122.820 -0.673 0.000 2.249 402 A HA 0.539 4.860 4.320 0.001 0.000 0.281 402 A C -0.132 177.279 177.584 -0.288 0.000 1.127 402 A CA -0.005 51.560 52.037 -0.787 0.000 0.833 402 A CB -0.053 18.348 19.000 -0.999 0.000 1.140 402 A HN 0.852 nan 8.150 nan 0.000 0.502 403 N N -0.969 117.578 118.700 -0.256 0.000 2.374 403 N HA 0.390 5.131 4.740 0.001 0.000 0.284 403 N C 0.861 176.157 175.510 -0.358 0.000 1.280 403 N CA 0.276 53.082 53.050 -0.408 0.000 0.963 403 N CB -0.028 38.307 38.487 -0.254 0.000 1.141 403 N HN 0.604 nan 8.380 nan 0.000 0.565 404 A N -1.585 121.018 122.820 -0.363 0.000 2.070 404 A HA 0.080 4.401 4.320 0.001 0.000 0.220 404 A C 1.757 179.264 177.584 -0.129 0.000 1.159 404 A CA 1.552 53.439 52.037 -0.251 0.000 0.656 404 A CB -1.381 17.480 19.000 -0.232 0.000 0.800 404 A HN 0.812 nan 8.150 nan 0.000 0.453 405 G N -2.438 106.316 108.800 -0.076 0.000 3.126 405 G HA2 0.395 4.356 3.960 0.001 0.000 0.224 405 G HA3 0.395 4.356 3.960 0.001 0.000 0.224 405 G C 1.014 176.021 174.900 0.178 0.000 1.142 405 G CA 0.440 45.559 45.100 0.031 0.000 0.759 405 G HN 1.572 nan 8.290 nan 0.000 0.550 406 G N -0.311 108.556 108.800 0.111 0.000 2.132 406 G HA2 -0.238 3.723 3.960 0.001 0.000 0.234 406 G HA3 -0.238 3.723 3.960 0.001 0.000 0.234 406 G C 0.276 175.254 174.900 0.129 0.000 0.989 406 G CA 0.176 45.397 45.100 0.202 0.000 0.676 406 G HN 0.683 nan 8.290 nan 0.000 0.522 407 R N 0.033 120.560 120.500 0.045 0.000 2.265 407 R HA 0.673 5.014 4.340 0.001 0.000 0.319 407 R C -0.422 175.845 176.300 -0.055 0.000 1.006 407 R CA -0.843 55.288 56.100 0.052 0.000 0.880 407 R CB 0.176 30.507 30.300 0.052 0.000 1.077 407 R HN 0.169 nan 8.270 nan 0.000 0.454 408 Y N 2.271 122.556 120.300 -0.025 0.000 2.320 408 Y HA 0.351 4.901 4.550 0.001 0.000 0.324 408 Y C 0.882 176.805 175.900 0.038 0.000 1.190 408 Y CA -0.451 57.654 58.100 0.008 0.000 1.215 408 Y CB 1.274 39.721 38.460 -0.022 0.000 1.221 408 Y HN 0.408 nan 8.280 nan 0.000 0.486 409 R N 3.373 123.996 120.500 0.205 0.000 3.701 409 R HA 0.101 4.442 4.340 0.001 0.000 0.210 409 R C -1.259 175.127 176.300 0.144 0.000 1.598 409 R CA 0.085 56.242 56.100 0.096 0.000 1.427 409 R CB -0.604 29.669 30.300 -0.046 0.000 1.339 409 R HN 0.633 nan 8.270 nan 0.000 0.720 410 H N 1.492 120.595 119.070 0.055 0.000 2.865 410 H HA 0.143 4.700 4.556 0.002 0.000 0.362 410 H C 0.044 175.379 175.328 0.012 0.000 1.114 410 H CA -0.624 55.432 56.048 0.013 0.000 1.208 410 H CB 1.430 31.178 29.762 -0.023 0.000 1.727 410 H HN 0.267 nan 8.280 nan 0.000 0.534 411 K N 2.559 123.011 120.400 0.087 0.000 2.052 411 K HA -0.242 4.079 4.320 0.001 0.000 0.215 411 K C 1.202 177.925 176.600 0.205 0.000 1.053 411 K CA 2.224 58.573 56.287 0.103 0.000 0.934 411 K CB -0.104 32.406 32.500 0.016 0.000 0.717 411 K HN 0.556 nan 8.250 nan 0.000 0.450 412 N N 0.886 119.824 118.700 0.397 0.000 2.635 412 N HA -0.106 4.635 4.740 0.001 0.000 0.191 412 N C -0.202 175.348 175.510 0.067 0.000 1.155 412 N CA 0.048 53.194 53.050 0.159 0.000 0.927 412 N CB -0.007 38.509 38.487 0.048 0.000 0.976 412 N HN 0.177 nan 8.380 nan 0.000 0.448 413 D N 0.509 120.971 120.400 0.103 0.000 2.396 413 D HA 0.127 4.768 4.640 0.001 0.000 0.225 413 D C 0.243 176.606 176.300 0.106 0.000 1.121 413 D CA -0.381 53.671 54.000 0.086 0.000 0.853 413 D CB 0.529 41.394 40.800 0.109 0.000 1.043 413 D HN -0.115 nan 8.370 nan 0.000 0.500 414 R N 3.013 123.578 120.500 0.107 0.000 2.427 414 R HA 0.060 4.401 4.340 0.001 0.000 0.262 414 R C -0.089 176.300 176.300 0.149 0.000 0.943 414 R CA -0.585 55.577 56.100 0.103 0.000 1.081 414 R CB -1.160 29.188 30.300 0.080 0.000 1.166 414 R HN 0.448 nan 8.270 nan 0.000 0.534 415 Y N 2.600 122.921 120.300 0.036 0.000 2.712 415 Y HA -0.098 4.453 4.550 0.002 0.000 0.333 415 Y C 1.713 177.640 175.900 0.045 0.000 1.225 415 Y CA -0.510 57.616 58.100 0.044 0.000 1.499 415 Y CB 0.755 39.248 38.460 0.055 0.000 1.288 415 Y HN 0.097 nan 8.280 nan 0.000 0.575 416 L N 3.888 124.900 121.223 -0.352 0.000 2.362 416 L HA 0.168 4.509 4.340 0.001 0.000 0.219 416 L C 0.816 177.403 176.870 -0.473 0.000 1.134 416 L CA 0.864 55.497 54.840 -0.346 0.000 0.807 416 L CB -0.793 41.174 42.059 -0.154 0.000 0.927 416 L HN 0.666 nan 8.230 nan 0.000 0.447 417 A N 2.175 124.473 122.820 -0.870 0.000 2.477 417 A HA 0.465 4.785 4.320 0.001 0.000 0.246 417 A C -2.117 175.340 177.584 -0.212 0.000 1.078 417 A CA -1.105 50.662 52.037 -0.450 0.000 0.770 417 A CB -0.500 18.273 19.000 -0.378 0.000 1.011 417 A HN 0.288 nan 8.150 nan 0.000 0.494 418 P HA 0.292 nan 4.420 nan 0.000 0.274 418 P C -0.477 176.799 177.300 -0.040 0.000 1.246 418 P CA -0.301 62.760 63.100 -0.065 0.000 0.795 418 P CB 0.653 32.324 31.700 -0.049 0.000 1.006 419 L N 1.149 122.361 121.223 -0.017 0.000 2.436 419 L HA 0.224 4.565 4.340 0.001 0.000 0.265 419 L C 0.998 177.867 176.870 -0.003 0.000 1.168 419 L CA -0.019 54.818 54.840 -0.006 0.000 0.815 419 L CB 0.149 42.211 42.059 0.006 0.000 1.109 419 L HN 0.369 nan 8.230 nan 0.000 0.462 420 D N 3.207 123.609 120.400 0.003 0.000 2.329 420 D HA 0.191 4.832 4.640 0.001 0.000 0.232 420 D C -1.696 174.636 176.300 0.052 0.000 1.088 420 D CA -2.091 51.924 54.000 0.025 0.000 0.835 420 D CB 1.758 42.569 40.800 0.018 0.000 1.078 420 D HN 0.183 nan 8.370 nan 0.000 0.495 421 P HA -0.087 nan 4.420 nan 0.000 0.223 421 P C -0.045 177.436 177.300 0.302 0.000 1.144 421 P CA 0.876 64.082 63.100 0.176 0.000 0.783 421 P CB 0.283 32.058 31.700 0.125 0.000 0.771 422 N N -1.922 116.923 118.700 0.243 0.000 2.238 422 N HA 0.174 4.915 4.740 0.001 0.000 0.222 422 N C -0.711 175.000 175.510 0.335 0.000 1.133 422 N CA -0.316 52.931 53.050 0.328 0.000 0.854 422 N CB 0.074 38.677 38.487 0.193 0.000 1.041 422 N HN 0.042 nan 8.380 nan 0.000 0.510 423 F N -0.400 119.478 119.950 -0.121 0.000 2.539 423 F HA 0.562 5.090 4.527 0.002 0.000 0.318 423 F C 0.906 176.197 175.800 -0.847 0.000 1.135 423 F CA -0.901 56.915 58.000 -0.306 0.000 0.915 423 F CB 1.484 40.373 39.000 -0.186 0.000 1.176 423 F HN -0.084 nan 8.300 nan 0.000 0.440 424 G N 1.818 109.815 108.800 -1.337 0.000 2.570 424 G HA2 0.364 4.324 3.960 0.001 0.000 0.209 424 G HA3 0.364 4.324 3.960 0.001 0.000 0.209 424 G C 1.023 175.417 174.900 -0.843 0.000 1.168 424 G CA 0.312 44.800 45.100 -1.020 0.000 0.831 424 G HN 1.703 nan 8.290 nan 0.000 0.564 425 G N -1.374 106.700 108.800 -1.210 0.000 2.134 425 G HA2 -0.101 3.860 3.960 0.001 0.000 0.209 425 G HA3 -0.101 3.860 3.960 0.001 0.000 0.209 425 G C -0.106 174.705 174.900 -0.148 0.000 0.993 425 G CA 0.111 44.882 45.100 -0.548 0.000 0.669 425 G HN 1.025 nan 8.290 nan 0.000 0.519 426 V N -0.100 119.717 119.914 -0.163 0.000 2.604 426 V HA 0.935 5.056 4.120 0.001 0.000 0.305 426 V C 0.635 176.719 176.094 -0.016 0.000 1.043 426 V CA -0.007 62.276 62.300 -0.029 0.000 0.888 426 V CB 1.745 33.567 31.823 -0.002 0.000 0.995 426 V HN 1.087 nan 8.190 nan 0.000 0.429 427 G N 3.686 112.476 108.800 -0.016 0.000 2.660 427 G HA2 0.864 4.825 3.960 0.001 0.000 0.294 427 G HA3 0.864 4.825 3.960 0.001 0.000 0.294 427 G C -1.318 173.699 174.900 0.195 0.000 1.369 427 G CA -1.006 44.152 45.100 0.097 0.000 0.912 427 G HN 0.879 nan 8.290 nan 0.000 0.479 428 R N -1.600 119.184 120.500 0.473 0.000 2.643 428 R HA 0.781 5.121 4.340 0.001 0.000 0.269 428 R C -1.518 175.035 176.300 0.422 0.000 1.037 428 R CA -0.854 55.521 56.100 0.458 0.000 0.894 428 R CB 1.464 31.969 30.300 0.342 0.000 1.238 428 R HN 0.896 nan 8.270 nan 0.000 0.459 429 C N 2.575 121.998 119.300 0.205 0.000 3.006 429 C HA 0.590 5.051 4.460 0.001 0.000 0.359 429 C C -1.435 173.438 174.990 -0.195 0.000 1.103 429 C CA -0.746 58.169 59.018 -0.171 0.000 1.286 429 C CB 1.541 29.046 27.740 -0.391 0.000 1.694 429 C HN 0.937 nan 8.230 nan 0.000 0.511 430 L N 5.368 126.331 121.223 -0.433 0.000 2.289 430 L HA 0.633 4.974 4.340 0.001 0.000 0.285 430 L C 1.041 177.844 176.870 -0.111 0.000 1.049 430 L CA 0.592 55.297 54.840 -0.225 0.000 0.804 430 L CB 1.795 43.645 42.059 -0.349 0.000 1.195 430 L HN 0.944 nan 8.230 nan 0.000 0.428 431 T N 0.315 114.872 114.554 0.005 0.000 2.900 431 T HA 0.266 4.616 4.350 0.001 0.000 0.307 431 T C 0.034 174.747 174.700 0.022 0.000 1.065 431 T CA -0.576 61.555 62.100 0.052 0.000 1.105 431 T CB 0.523 69.449 68.868 0.097 0.000 0.979 431 T HN 0.690 nan 8.240 nan 0.000 0.544 432 D N 0.827 121.255 120.400 0.047 0.000 2.440 432 D HA 0.213 4.854 4.640 0.001 0.000 0.269 432 D C 1.348 177.679 176.300 0.052 0.000 1.249 432 D CA -0.654 53.372 54.000 0.043 0.000 1.055 432 D CB -0.128 40.709 40.800 0.062 0.000 1.104 432 D HN 0.425 nan 8.370 nan 0.000 0.561 433 S N -1.115 114.616 115.700 0.052 0.000 2.440 433 S HA -0.140 4.331 4.470 0.001 0.000 0.238 433 S C 0.831 175.463 174.600 0.054 0.000 1.010 433 S CA 1.053 59.281 58.200 0.046 0.000 0.972 433 S CB -0.270 62.955 63.200 0.041 0.000 0.774 433 S HN 0.513 nan 8.310 nan 0.000 0.501 434 D N 0.272 120.729 120.400 0.095 0.000 2.369 434 D HA 0.256 4.897 4.640 0.001 0.000 0.211 434 D C 1.320 177.547 176.300 -0.121 0.000 1.077 434 D CA 0.565 54.612 54.000 0.078 0.000 0.842 434 D CB 0.509 41.492 40.800 0.305 0.000 0.947 434 D HN 0.504 nan 8.370 nan 0.000 0.509 435 G N 1.025 109.782 108.800 -0.073 0.000 2.143 435 G HA2 -0.290 3.671 3.960 0.001 0.000 0.249 435 G HA3 -0.290 3.671 3.960 0.001 0.000 0.249 435 G C -0.046 174.740 174.900 -0.189 0.000 0.981 435 G CA -0.177 44.844 45.100 -0.133 0.000 0.665 435 G HN 0.279 nan 8.290 nan 0.000 0.528 436 Y N 0.120 120.445 120.300 0.042 0.000 2.309 436 Y HA 0.578 5.128 4.550 0.001 0.000 0.327 436 Y C 0.710 176.636 175.900 0.044 0.000 1.172 436 Y CA -0.158 57.945 58.100 0.005 0.000 1.280 436 Y CB 0.634 39.061 38.460 -0.056 0.000 1.234 436 Y HN 0.439 nan 8.280 nan 0.000 0.512 437 Y N -0.855 119.530 120.300 0.142 0.000 2.576 437 Y HA 0.838 5.389 4.550 0.001 0.000 0.346 437 Y C -0.873 175.015 175.900 -0.020 0.000 1.018 437 Y CA -1.466 56.625 58.100 -0.015 0.000 1.050 437 Y CB 1.809 40.269 38.460 -0.001 0.000 1.280 437 Y HN 0.493 nan 8.280 nan 0.000 0.474 438 S N 1.398 117.016 115.700 -0.137 0.000 2.537 438 S HA 0.805 5.276 4.470 0.001 0.000 0.271 438 S C -1.991 172.487 174.600 -0.204 0.000 1.148 438 S CA -0.670 57.464 58.200 -0.110 0.000 0.868 438 S CB 1.202 64.379 63.200 -0.038 0.000 1.115 438 S HN 0.632 nan 8.310 nan 0.000 0.461 439 F N 0.877 121.022 119.950 0.324 0.000 2.603 439 F HA 0.729 5.256 4.527 0.001 0.000 0.317 439 F C 0.281 176.189 175.800 0.180 0.000 1.066 439 F CA -0.751 57.410 58.000 0.268 0.000 0.941 439 F CB 2.140 41.293 39.000 0.256 0.000 1.291 439 F HN 0.724 nan 8.300 nan 0.000 0.472 440 R N 1.308 122.001 120.500 0.322 0.000 2.502 440 R HA 0.677 5.018 4.340 0.001 0.000 0.300 440 R C -1.233 175.179 176.300 0.188 0.000 0.984 440 R CA 0.027 56.245 56.100 0.196 0.000 0.882 440 R CB 2.031 32.393 30.300 0.105 0.000 1.180 440 R HN 0.909 nan 8.270 nan 0.000 0.444 441 T N 2.976 117.642 114.554 0.187 0.000 2.612 441 T HA 0.539 4.890 4.350 0.001 0.000 0.296 441 T C -1.348 173.414 174.700 0.103 0.000 1.148 441 T CA -0.542 61.674 62.100 0.193 0.000 1.077 441 T CB 0.766 69.758 68.868 0.207 0.000 1.591 441 T HN 0.544 nan 8.240 nan 0.000 0.479 442 I N -0.155 120.421 120.570 0.011 0.000 2.646 442 I HA 0.697 4.868 4.170 0.001 0.000 0.299 442 I C -0.357 175.646 176.117 -0.191 0.000 1.036 442 I CA -1.139 60.080 61.300 -0.135 0.000 1.074 442 I CB 1.615 39.447 38.000 -0.279 0.000 1.258 442 I HN 0.503 nan 8.210 nan 0.000 0.430 443 K N 5.261 125.519 120.400 -0.236 0.000 2.412 443 K HA 0.330 4.651 4.320 0.001 0.000 0.284 443 K C -2.262 174.101 176.600 -0.396 0.000 1.046 443 K CA -1.357 54.684 56.287 -0.410 0.000 0.999 443 K CB 0.456 32.639 32.500 -0.529 0.000 0.941 443 K HN 0.461 nan 8.250 nan 0.000 0.474 444 P HA 0.087 nan 4.420 nan 0.000 0.272 444 P C -0.290 176.858 177.300 -0.253 0.000 1.230 444 P CA -0.394 62.526 63.100 -0.298 0.000 0.788 444 P CB 0.909 32.459 31.700 -0.251 0.000 0.949 445 G N 1.139 109.851 108.800 -0.148 0.000 2.462 445 G HA2 0.565 4.526 3.960 0.001 0.000 0.319 445 G HA3 0.565 4.526 3.960 0.001 0.000 0.319 445 G C -2.680 172.266 174.900 0.077 0.000 1.171 445 G CA -1.557 43.519 45.100 -0.040 0.000 0.920 445 G HN 0.306 nan 8.290 nan 0.000 0.499 446 P HA 0.357 nan 4.420 nan 0.000 0.274 446 P C -1.309 176.179 177.300 0.314 0.000 1.246 446 P CA -0.169 63.016 63.100 0.142 0.000 0.795 446 P CB 0.521 32.311 31.700 0.150 0.000 1.006 447 Y N -2.959 117.491 120.300 0.250 0.000 2.552 447 Y HA 0.637 5.188 4.550 0.002 0.000 0.337 447 Y C -3.178 172.589 175.900 -0.221 0.000 1.094 447 Y CA -3.316 54.771 58.100 -0.021 0.000 1.028 447 Y CB 0.511 38.901 38.460 -0.118 0.000 1.321 447 Y HN 0.168 nan 8.280 nan 0.000 0.456 448 P HA 0.185 nan 4.420 nan 0.000 0.278 448 P C -1.060 176.146 177.300 -0.156 0.000 1.238 448 P CA 0.271 62.775 63.100 -0.994 0.000 0.794 448 P CB 1.031 31.805 31.700 -1.544 0.000 0.955 449 W N 1.897 122.964 121.300 -0.388 0.000 3.167 449 W HA 0.409 5.069 4.660 0.001 0.000 0.324 449 W C -0.969 175.469 176.519 -0.135 0.000 1.230 449 W CA -1.256 55.999 57.345 -0.150 0.000 1.184 449 W CB 0.549 30.001 29.460 -0.013 0.000 1.414 449 W HN 0.218 nan 8.180 nan 0.000 0.551 450 R N 2.994 123.423 120.500 -0.118 0.000 3.247 450 R HA 0.061 4.401 4.340 0.001 0.000 0.212 450 R C -0.108 175.945 176.300 -0.410 0.000 1.604 450 R CA 0.194 56.150 56.100 -0.241 0.000 1.279 450 R CB -0.216 30.029 30.300 -0.093 0.000 1.277 450 R HN 0.475 nan 8.270 nan 0.000 0.669 451 N N 0.612 118.844 118.700 -0.780 0.000 2.477 451 N HA 0.155 4.896 4.740 0.001 0.000 0.167 451 N C 0.546 175.792 175.510 -0.440 0.000 1.351 451 N CA 0.273 52.849 53.050 -0.790 0.000 1.087 451 N CB 0.142 37.668 38.487 -1.601 0.000 1.263 451 N HN 0.330 nan 8.380 nan 0.000 0.408 452 G N -0.366 108.182 108.800 -0.421 0.000 2.580 452 G HA2 0.292 4.253 3.960 0.001 0.000 0.278 452 G HA3 0.292 4.253 3.960 0.001 0.000 0.278 452 G C -1.782 172.982 174.900 -0.226 0.000 1.212 452 G CA -0.725 44.235 45.100 -0.232 0.000 0.939 452 G HN 0.354 nan 8.290 nan 0.000 0.513 453 P HA -0.037 nan 4.420 nan 0.000 0.222 453 P C 0.529 177.778 177.300 -0.086 0.000 1.147 453 P CA 1.083 64.122 63.100 -0.101 0.000 0.790 453 P CB 0.344 32.013 31.700 -0.053 0.000 0.780 454 N N -0.319 118.341 118.700 -0.067 0.000 2.664 454 N HA 0.083 4.823 4.740 0.001 0.000 0.287 454 N C -1.455 174.094 175.510 0.065 0.000 1.869 454 N CA -0.209 52.863 53.050 0.036 0.000 0.832 454 N CB -0.169 38.398 38.487 0.134 0.000 1.293 454 N HN -0.268 nan 8.380 nan 0.000 0.498 455 D N 0.297 120.594 120.400 -0.172 0.000 2.177 455 D HA 0.352 4.993 4.640 0.001 0.000 0.247 455 D C -0.648 175.571 176.300 -0.134 0.000 1.063 455 D CA 0.220 54.145 54.000 -0.125 0.000 0.867 455 D CB 0.749 41.270 40.800 -0.465 0.000 1.168 455 D HN 0.232 nan 8.370 nan 0.000 0.445 456 W N 1.739 123.144 121.300 0.175 0.000 2.839 456 W HA 0.325 4.985 4.660 0.001 0.000 0.334 456 W C 0.177 176.718 176.519 0.036 0.000 1.064 456 W CA -0.888 56.537 57.345 0.133 0.000 1.236 456 W CB 1.112 30.581 29.460 0.015 0.000 1.405 456 W HN -0.112 nan 8.180 nan 0.000 0.478 457 R N 3.076 123.526 120.500 -0.084 0.000 2.389 457 R HA 0.300 4.641 4.340 0.001 0.000 0.295 457 R C -2.231 173.988 176.300 -0.136 0.000 1.075 457 R CA -2.373 53.497 56.100 -0.384 0.000 1.005 457 R CB -0.232 29.506 30.300 -0.937 0.000 0.987 457 R HN 0.112 nan 8.270 nan 0.000 0.452 458 P HA 0.055 nan 4.420 nan 0.000 0.272 458 P C -0.648 176.775 177.300 0.204 0.000 1.240 458 P CA -0.381 62.747 63.100 0.045 0.000 0.791 458 P CB 0.461 32.142 31.700 -0.032 0.000 0.978 459 A N 2.409 125.335 122.820 0.177 0.000 2.546 459 A HA 0.333 4.654 4.320 0.001 0.000 0.243 459 A C 0.375 178.195 177.584 0.393 0.000 1.063 459 A CA 0.554 52.692 52.037 0.167 0.000 0.757 459 A CB -0.789 18.199 19.000 -0.021 0.000 0.991 459 A HN 0.811 nan 8.150 nan 0.000 0.503 460 H N -0.192 118.970 119.070 0.152 0.000 3.064 460 H HA 0.602 5.158 4.556 0.001 0.000 0.352 460 H C -1.954 173.272 175.328 -0.169 0.000 1.260 460 H CA -1.172 54.821 56.048 -0.092 0.000 1.160 460 H CB 0.744 30.306 29.762 -0.333 0.000 1.879 460 H HN 0.437 nan 8.280 nan 0.000 0.544 461 I N 2.682 123.055 120.570 -0.328 0.000 2.406 461 I HA 0.187 4.358 4.170 0.001 0.000 0.290 461 I C 0.045 175.923 176.117 -0.398 0.000 0.999 461 I CA -0.678 60.438 61.300 -0.306 0.000 1.124 461 I CB 1.508 39.434 38.000 -0.125 0.000 1.289 461 I HN 0.433 nan 8.210 nan 0.000 0.441 462 H N 5.917 124.668 119.070 -0.531 0.000 2.646 462 H HA 0.321 4.878 4.556 0.002 0.000 0.325 462 H C -1.082 173.824 175.328 -0.702 0.000 1.075 462 H CA 0.216 55.762 56.048 -0.836 0.000 1.421 462 H CB 1.052 29.568 29.762 -2.077 0.000 1.461 462 H HN 0.287 nan 8.280 nan 0.000 0.525 463 F N 0.332 120.038 119.950 -0.407 0.000 2.508 463 F HA 0.435 4.964 4.527 0.002 0.000 0.325 463 F C 0.688 176.509 175.800 0.036 0.000 1.090 463 F CA -0.671 57.236 58.000 -0.155 0.000 0.945 463 F CB 2.326 41.291 39.000 -0.059 0.000 1.156 463 F HN 0.536 nan 8.300 nan 0.000 0.463 464 G N 3.308 112.282 108.800 0.289 0.000 2.609 464 G HA2 0.697 4.657 3.960 0.001 0.000 0.308 464 G HA3 0.697 4.657 3.960 0.001 0.000 0.308 464 G C -1.728 173.302 174.900 0.217 0.000 1.369 464 G CA -0.491 44.776 45.100 0.279 0.000 0.958 464 G HN 0.407 nan 8.290 nan 0.000 0.499 465 I N 1.611 122.294 120.570 0.188 0.000 2.499 465 I HA 0.271 4.441 4.170 0.001 0.000 0.288 465 I C 1.231 177.430 176.117 0.136 0.000 1.048 465 I CA -0.640 60.754 61.300 0.157 0.000 1.062 465 I CB 2.238 40.322 38.000 0.140 0.000 1.238 465 I HN 0.559 nan 8.210 nan 0.000 0.426 466 S N 4.015 119.809 115.700 0.157 0.000 2.336 466 S HA 0.376 4.847 4.470 0.001 0.000 0.216 466 S C 1.182 175.848 174.600 0.110 0.000 1.032 466 S CA 0.518 58.826 58.200 0.181 0.000 0.973 466 S CB -0.738 62.669 63.200 0.345 0.000 0.888 466 S HN 1.468 nan 8.310 nan 0.000 0.455 467 G N 2.037 110.900 108.800 0.106 0.000 2.741 467 G HA2 -0.164 3.797 3.960 0.001 0.000 0.222 467 G HA3 -0.164 3.797 3.960 0.001 0.000 0.222 467 G C -1.761 173.167 174.900 0.047 0.000 1.364 467 G CA -0.143 44.994 45.100 0.062 0.000 0.866 467 G HN 0.405 nan 8.290 nan 0.000 0.555 468 P HA 0.080 nan 4.420 nan 0.000 0.221 468 P C 0.896 178.197 177.300 0.002 0.000 1.150 468 P CA 2.107 65.247 63.100 0.067 0.000 0.800 468 P CB 0.028 31.858 31.700 0.216 0.000 0.787 469 S N -1.198 114.415 115.700 -0.144 0.000 2.705 469 S HA 0.384 4.855 4.470 0.001 0.000 0.280 469 S C 1.058 175.563 174.600 -0.159 0.000 1.174 469 S CA -0.689 57.422 58.200 -0.149 0.000 0.823 469 S CB 0.390 63.449 63.200 -0.235 0.000 1.162 469 S HN 0.010 nan 8.310 nan 0.000 0.487 470 I N -1.422 119.085 120.570 -0.105 0.000 2.756 470 I HA 0.205 4.376 4.170 0.001 0.000 0.262 470 I C 2.071 178.118 176.117 -0.116 0.000 1.225 470 I CA 1.101 62.358 61.300 -0.071 0.000 1.472 470 I CB -0.619 37.363 38.000 -0.029 0.000 1.094 470 I HN 0.652 nan 8.210 nan 0.000 0.454 471 A N 1.747 124.437 122.820 -0.216 0.000 2.014 471 A HA -0.117 4.204 4.320 0.001 0.000 0.218 471 A C 2.413 179.825 177.584 -0.286 0.000 1.163 471 A CA 1.957 53.845 52.037 -0.249 0.000 0.652 471 A CB -1.027 17.808 19.000 -0.274 0.000 0.808 471 A HN 0.644 nan 8.150 nan 0.000 0.449 472 T N -2.667 111.674 114.554 -0.354 0.000 3.037 472 T HA 0.137 4.488 4.350 0.001 0.000 0.251 472 T C 0.857 175.508 174.700 -0.082 0.000 1.079 472 T CA 0.440 62.401 62.100 -0.231 0.000 1.067 472 T CB -0.362 68.333 68.868 -0.289 0.000 0.948 472 T HN 0.310 nan 8.240 nan 0.000 0.496 473 K N 1.615 121.979 120.400 -0.059 0.000 2.530 473 K HA 0.275 4.596 4.320 0.001 0.000 0.280 473 K C -0.789 175.829 176.600 0.030 0.000 1.004 473 K CA -0.181 56.114 56.287 0.013 0.000 1.071 473 K CB -0.050 32.468 32.500 0.030 0.000 0.876 473 K HN 0.355 nan 8.250 nan 0.000 0.487 474 L N 5.107 126.373 121.223 0.072 0.000 2.466 474 L HA 0.578 4.919 4.340 0.001 0.000 0.258 474 L C -1.596 175.355 176.870 0.135 0.000 0.973 474 L CA -0.556 54.338 54.840 0.090 0.000 0.826 474 L CB 1.759 43.879 42.059 0.101 0.000 1.372 474 L HN 0.791 nan 8.230 nan 0.000 0.409 475 I N 3.064 123.718 120.570 0.141 0.000 2.465 475 I HA 0.647 4.818 4.170 0.001 0.000 0.291 475 I C -0.250 175.959 176.117 0.154 0.000 1.014 475 I CA -0.176 61.235 61.300 0.185 0.000 1.093 475 I CB 2.145 40.283 38.000 0.229 0.000 1.267 475 I HN 0.693 nan 8.210 nan 0.000 0.431 476 T N 4.494 119.134 114.554 0.143 0.000 2.645 476 T HA 0.501 4.852 4.350 0.001 0.000 0.300 476 T C -1.888 172.783 174.700 -0.049 0.000 1.210 476 T CA -0.497 61.645 62.100 0.069 0.000 1.034 476 T CB 1.849 70.773 68.868 0.095 0.000 1.537 476 T HN 0.598 nan 8.240 nan 0.000 0.492 477 Q N 1.081 120.749 119.800 -0.220 0.000 2.331 477 Q HA 0.578 4.918 4.340 0.001 0.000 0.272 477 Q C -1.389 174.101 176.000 -0.849 0.000 1.062 477 Q CA -0.700 54.777 55.803 -0.543 0.000 0.806 477 Q CB 3.013 31.319 28.738 -0.721 0.000 1.312 477 Q HN 0.635 nan 8.270 nan 0.000 0.431 478 L N 2.271 122.886 121.223 -1.014 0.000 2.307 478 L HA 0.554 4.894 4.340 0.001 0.000 0.282 478 L C -1.620 174.524 176.870 -1.211 0.000 1.051 478 L CA -0.497 53.560 54.840 -1.305 0.000 0.804 478 L CB 0.557 41.724 42.059 -1.488 0.000 1.197 478 L HN 0.602 nan 8.230 nan 0.000 0.431 479 Y N 3.190 123.146 120.300 -0.574 0.000 2.549 479 Y HA 0.528 5.079 4.550 0.002 0.000 0.339 479 Y C -0.666 174.877 175.900 -0.596 0.000 1.053 479 Y CA -0.746 57.109 58.100 -0.408 0.000 1.105 479 Y CB 1.459 39.804 38.460 -0.191 0.000 1.258 479 Y HN 0.344 nan 8.280 nan 0.000 0.478 480 F N 0.303 120.246 119.950 -0.012 0.000 2.420 480 F HA 0.269 4.797 4.527 0.001 0.000 0.342 480 F C 0.516 176.340 175.800 0.041 0.000 1.113 480 F CA -1.274 56.671 58.000 -0.091 0.000 1.059 480 F CB 1.006 39.850 39.000 -0.260 0.000 1.128 480 F HN 0.447 nan 8.300 nan 0.000 0.475 481 E N 1.869 122.219 120.200 0.251 0.000 2.652 481 E HA 0.194 4.545 4.350 0.001 0.000 0.255 481 E C 1.252 177.959 176.600 0.178 0.000 0.952 481 E CA 1.146 57.670 56.400 0.207 0.000 0.947 481 E CB 0.150 29.999 29.700 0.249 0.000 0.912 481 E HN 0.942 nan 8.360 nan 0.000 0.489 482 G N 4.167 113.032 108.800 0.108 0.000 2.234 482 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 482 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 482 G C 0.140 175.072 174.900 0.054 0.000 0.987 482 G CA 0.187 45.331 45.100 0.073 0.000 0.625 482 G HN 0.746 nan 8.290 nan 0.000 0.532 483 D N 1.876 122.318 120.400 0.069 0.000 2.426 483 D HA 0.223 4.863 4.640 0.001 0.000 0.261 483 D C 0.023 176.322 176.300 -0.002 0.000 1.245 483 D CA -0.901 53.123 54.000 0.041 0.000 0.917 483 D CB 1.132 41.979 40.800 0.078 0.000 1.123 483 D HN 0.252 nan 8.370 nan 0.000 0.508 484 P HA -0.091 nan 4.420 nan 0.000 0.225 484 P C 1.679 178.952 177.300 -0.045 0.000 1.148 484 P CA 0.553 63.633 63.100 -0.032 0.000 0.779 484 P CB 0.301 31.979 31.700 -0.037 0.000 0.780 485 L N -1.196 120.000 121.223 -0.046 0.000 2.217 485 L HA -0.062 4.279 4.340 0.001 0.000 0.211 485 L C 2.555 179.371 176.870 -0.091 0.000 1.107 485 L CA 0.591 55.403 54.840 -0.046 0.000 0.783 485 L CB -0.693 41.354 42.059 -0.019 0.000 0.919 485 L HN -0.136 nan 8.230 nan 0.000 0.442 486 I N 0.783 121.277 120.570 -0.127 0.000 2.068 486 I HA -0.275 3.896 4.170 0.001 0.000 0.238 486 I C -0.298 175.700 176.117 -0.199 0.000 1.046 486 I CA 1.768 62.931 61.300 -0.228 0.000 1.306 486 I CB -1.634 36.231 38.000 -0.225 0.000 1.023 486 I HN 0.258 nan 8.210 nan 0.000 0.399 487 P HA -0.120 nan 4.420 nan 0.000 0.230 487 P C 1.420 178.674 177.300 -0.077 0.000 1.158 487 P CA 1.557 64.598 63.100 -0.098 0.000 0.769 487 P CB -0.090 31.570 31.700 -0.067 0.000 0.807 488 M N -1.911 117.649 119.600 -0.067 0.000 2.465 488 M HA 0.074 4.555 4.480 0.001 0.000 0.249 488 M C 0.904 177.192 176.300 -0.020 0.000 1.130 488 M CA 0.015 55.297 55.300 -0.030 0.000 1.067 488 M CB -0.106 32.492 32.600 -0.004 0.000 1.394 488 M HN -0.112 nan 8.290 nan 0.000 0.483 489 C N 3.487 122.745 119.300 -0.070 0.000 2.566 489 C HA 0.197 4.658 4.460 0.001 0.000 0.393 489 C C -1.045 173.912 174.990 -0.055 0.000 1.309 489 C CA -1.553 57.428 59.018 -0.062 0.000 1.801 489 C CB 0.317 27.952 27.740 -0.175 0.000 2.493 489 C HN 0.249 nan 8.230 nan 0.000 0.575 490 P HA -0.093 nan 4.420 nan 0.000 0.217 490 P C 1.440 178.714 177.300 -0.044 0.000 1.150 490 P CA 1.547 64.680 63.100 0.054 0.000 0.832 490 P CB 0.056 31.855 31.700 0.165 0.000 0.787 491 I N -1.226 119.225 120.570 -0.198 0.000 2.202 491 I HA -0.191 3.980 4.170 0.001 0.000 0.242 491 I C 2.241 178.226 176.117 -0.220 0.000 1.091 491 I CA 1.233 62.299 61.300 -0.390 0.000 1.368 491 I CB -0.702 36.908 38.000 -0.649 0.000 1.058 491 I HN -0.194 nan 8.210 nan 0.000 0.410 492 V N 0.914 120.682 119.914 -0.242 0.000 2.332 492 V HA -0.298 3.823 4.120 0.001 0.000 0.248 492 V C 2.238 178.238 176.094 -0.157 0.000 1.055 492 V CA 1.849 64.001 62.300 -0.247 0.000 1.038 492 V CB -0.660 30.907 31.823 -0.428 0.000 0.651 492 V HN 0.390 nan 8.190 nan 0.000 0.450 493 K N 0.753 121.080 120.400 -0.121 0.000 2.442 493 K HA -0.101 4.220 4.320 0.001 0.000 0.198 493 K C 2.216 178.793 176.600 -0.039 0.000 1.042 493 K CA 1.237 57.480 56.287 -0.073 0.000 0.958 493 K CB -0.254 32.218 32.500 -0.047 0.000 0.766 493 K HN 0.675 nan 8.250 nan 0.000 0.474 494 S N 0.940 116.624 115.700 -0.026 0.000 2.419 494 S HA -0.112 4.359 4.470 0.001 0.000 0.233 494 S C 0.930 175.524 174.600 -0.010 0.000 1.016 494 S CA 0.537 58.751 58.200 0.024 0.000 0.974 494 S CB -0.452 62.792 63.200 0.072 0.000 0.786 494 S HN 0.165 nan 8.310 nan 0.000 0.492 495 I N 2.136 122.669 120.570 -0.061 0.000 2.363 495 I HA 0.260 4.431 4.170 0.001 0.000 0.292 495 I C 1.446 177.492 176.117 -0.118 0.000 1.075 495 I CA -0.190 61.040 61.300 -0.116 0.000 1.333 495 I CB 1.001 38.890 38.000 -0.185 0.000 1.415 495 I HN 0.247 nan 8.210 nan 0.000 0.502 496 A N 5.426 128.187 122.820 -0.097 0.000 1.968 496 A HA -0.133 4.187 4.320 0.001 0.000 0.217 496 A C 1.132 178.658 177.584 -0.097 0.000 1.169 496 A CA 0.820 52.813 52.037 -0.072 0.000 0.638 496 A CB -0.376 18.605 19.000 -0.030 0.000 0.812 496 A HN 0.806 nan 8.150 nan 0.000 0.446 497 N N -0.032 118.568 118.700 -0.167 0.000 2.419 497 N HA 0.272 5.013 4.740 0.001 0.000 0.264 497 N C -2.103 173.281 175.510 -0.210 0.000 1.031 497 N CA -1.827 51.126 53.050 -0.162 0.000 0.951 497 N CB 1.463 39.865 38.487 -0.141 0.000 1.101 497 N HN -0.091 nan 8.380 nan 0.000 0.488 498 P HA -0.124 nan 4.420 nan 0.000 0.219 498 P C 0.361 177.603 177.300 -0.098 0.000 1.146 498 P CA 1.178 64.219 63.100 -0.098 0.000 0.808 498 P CB 0.286 31.956 31.700 -0.051 0.000 0.779 499 E N -0.503 119.655 120.200 -0.070 0.000 2.150 499 E HA -0.093 4.258 4.350 0.001 0.000 0.193 499 E C 2.102 178.638 176.600 -0.107 0.000 0.985 499 E CA 1.111 57.520 56.400 0.015 0.000 0.814 499 E CB -0.529 29.290 29.700 0.197 0.000 0.752 499 E HN 0.148 nan 8.360 nan 0.000 0.466 500 A N 0.292 122.775 122.820 -0.561 0.000 1.968 500 A HA -0.106 4.215 4.320 0.001 0.000 0.217 500 A C 2.362 179.714 177.584 -0.386 0.000 1.169 500 A CA 0.869 52.321 52.037 -0.976 0.000 0.638 500 A CB -0.376 17.589 19.000 -1.726 0.000 0.812 500 A HN 0.131 nan 8.150 nan 0.000 0.446 501 V N 0.300 120.054 119.914 -0.265 0.000 2.343 501 V HA -0.275 3.846 4.120 0.001 0.000 0.247 501 V C 2.619 178.687 176.094 -0.044 0.000 1.051 501 V CA 1.961 64.179 62.300 -0.137 0.000 1.036 501 V CB -0.833 30.908 31.823 -0.137 0.000 0.654 501 V HN 0.555 nan 8.190 nan 0.000 0.451 502 Q N -0.164 119.620 119.800 -0.027 0.000 2.181 502 Q HA -0.260 4.081 4.340 0.001 0.000 0.205 502 Q C 2.212 178.249 176.000 0.062 0.000 0.980 502 Q CA 1.474 57.293 55.803 0.027 0.000 0.862 502 Q CB -0.390 28.369 28.738 0.036 0.000 0.905 502 Q HN 0.692 nan 8.270 nan 0.000 0.429 503 Q N -0.056 119.781 119.800 0.061 0.000 2.291 503 Q HA -0.032 4.309 4.340 0.001 0.000 0.206 503 Q C 1.802 177.879 176.000 0.129 0.000 0.976 503 Q CA 0.558 56.410 55.803 0.081 0.000 0.875 503 Q CB 0.121 28.923 28.738 0.107 0.000 0.927 503 Q HN 0.384 nan 8.270 nan 0.000 0.450 504 L N 0.096 121.414 121.223 0.158 0.000 2.558 504 L HA 0.144 4.485 4.340 0.001 0.000 0.225 504 L C 0.426 177.412 176.870 0.193 0.000 1.128 504 L CA -0.050 54.935 54.840 0.242 0.000 0.868 504 L CB 0.258 42.440 42.059 0.206 0.000 1.006 504 L HN 0.098 nan 8.230 nan 0.000 0.454 505 I N 1.032 121.702 120.570 0.167 0.000 2.301 505 I HA 0.229 4.400 4.170 0.001 0.000 0.292 505 I C 0.750 176.936 176.117 0.116 0.000 1.046 505 I CA -0.350 61.009 61.300 0.098 0.000 1.282 505 I CB 1.162 39.218 38.000 0.093 0.000 1.409 505 I HN -0.048 nan 8.210 nan 0.000 0.484 506 A N 8.064 130.882 122.820 -0.003 0.000 2.477 506 A HA 0.300 4.621 4.320 0.001 0.000 0.246 506 A C 0.068 177.801 177.584 0.249 0.000 1.078 506 A CA -0.223 51.879 52.037 0.109 0.000 0.770 506 A CB 0.168 19.073 19.000 -0.158 0.000 1.011 506 A HN 0.601 nan 8.150 nan 0.000 0.494 507 K N 2.124 122.675 120.400 0.253 0.000 2.138 507 K HA 0.344 4.665 4.320 0.001 0.000 0.263 507 K C -0.572 176.089 176.600 0.101 0.000 0.965 507 K CA -0.896 55.507 56.287 0.193 0.000 0.868 507 K CB 1.801 34.365 32.500 0.107 0.000 1.083 507 K HN 0.584 nan 8.250 nan 0.000 0.443 508 L N 2.303 123.493 121.223 -0.055 0.000 2.559 508 L HA -0.035 4.306 4.340 0.001 0.000 0.274 508 L C -0.197 176.536 176.870 -0.229 0.000 1.205 508 L CA 0.886 55.459 54.840 -0.445 0.000 0.907 508 L CB -0.041 41.858 42.059 -0.265 0.000 1.153 508 L HN 0.530 nan 8.230 nan 0.000 0.490 509 D N 5.141 125.387 120.400 -0.258 0.000 2.404 509 D HA 0.168 4.809 4.640 0.001 0.000 0.267 509 D C 0.843 177.083 176.300 -0.100 0.000 1.194 509 D CA -0.384 53.547 54.000 -0.114 0.000 0.910 509 D CB 0.685 41.454 40.800 -0.052 0.000 1.090 509 D HN 0.503 nan 8.370 nan 0.000 0.511 510 M N 1.252 120.800 119.600 -0.086 0.000 2.279 510 M HA -0.110 4.371 4.480 0.001 0.000 0.264 510 M C 1.171 177.446 176.300 -0.041 0.000 1.062 510 M CA 0.839 56.102 55.300 -0.062 0.000 1.099 510 M CB -0.656 31.914 32.600 -0.050 0.000 1.394 510 M HN 0.346 nan 8.290 nan 0.000 0.426 511 N N 0.478 119.157 118.700 -0.036 0.000 2.309 511 N HA -0.122 4.619 4.740 0.001 0.000 0.182 511 N C 1.179 176.672 175.510 -0.027 0.000 1.018 511 N CA 0.929 53.962 53.050 -0.028 0.000 0.876 511 N CB -0.385 38.087 38.487 -0.025 0.000 0.972 511 N HN 0.379 nan 8.380 nan 0.000 0.434 512 N N 0.325 119.008 118.700 -0.028 0.000 2.280 512 N HA 0.151 4.892 4.740 0.001 0.000 0.192 512 N C -0.237 175.268 175.510 -0.008 0.000 1.109 512 N CA -0.172 52.866 53.050 -0.020 0.000 0.855 512 N CB 0.292 38.770 38.487 -0.015 0.000 0.974 512 N HN 0.131 nan 8.380 nan 0.000 0.482 513 A N 0.179 122.990 122.820 -0.014 0.000 2.366 513 A HA 0.327 4.648 4.320 0.001 0.000 0.249 513 A C -0.172 177.412 177.584 0.000 0.000 1.084 513 A CA -0.204 51.830 52.037 -0.006 0.000 0.794 513 A CB 0.142 19.130 19.000 -0.020 0.000 1.034 513 A HN 0.249 nan 8.150 nan 0.000 0.491 514 N N 1.768 120.473 118.700 0.009 0.000 2.527 514 N HA 0.393 5.133 4.740 0.001 0.000 0.236 514 N C -2.856 172.657 175.510 0.006 0.000 0.999 514 N CA -1.499 51.556 53.050 0.009 0.000 0.935 514 N CB 0.912 39.410 38.487 0.017 0.000 1.132 514 N HN 0.278 nan 8.380 nan 0.000 0.511 515 P HA -0.035 nan 4.420 nan 0.000 0.264 515 P C 0.500 177.801 177.300 0.002 0.000 1.179 515 P CA 0.237 63.337 63.100 -0.001 0.000 0.763 515 P CB 0.389 32.088 31.700 -0.002 0.000 0.806 516 M N -0.569 119.032 119.600 0.001 0.000 2.703 516 M HA -0.270 4.211 4.480 0.001 0.000 0.186 516 M C 0.336 176.639 176.300 0.005 0.000 0.582 516 M CA 1.441 56.742 55.300 0.002 0.000 0.578 516 M CB -2.025 30.576 32.600 0.002 0.000 2.115 516 M HN 0.511 nan 8.290 nan 0.000 0.611 517 D N -0.405 119.999 120.400 0.008 0.000 3.045 517 D HA 0.260 4.901 4.640 0.001 0.000 0.196 517 D C 0.147 176.457 176.300 0.017 0.000 1.520 517 D CA 1.518 55.525 54.000 0.012 0.000 1.466 517 D CB 0.725 41.533 40.800 0.015 0.000 1.152 517 D HN 0.574 nan 8.370 nan 0.000 0.254 518 C N 0.725 120.038 119.300 0.022 0.000 3.173 518 C HA 0.799 5.260 4.460 0.001 0.000 0.310 518 C C -0.008 175.002 174.990 0.034 0.000 1.306 518 C CA -1.259 57.780 59.018 0.034 0.000 1.426 518 C CB 0.328 28.098 27.740 0.049 0.000 1.800 518 C HN 0.369 nan 8.230 nan 0.000 0.470 519 L N 1.774 123.025 121.223 0.047 0.000 2.469 519 L HA 0.785 5.126 4.340 0.001 0.000 0.253 519 L C 0.674 177.583 176.870 0.065 0.000 1.143 519 L CA -0.041 54.818 54.840 0.031 0.000 0.804 519 L CB 1.060 43.136 42.059 0.027 0.000 1.214 519 L HN 1.095 nan 8.230 nan 0.000 0.476 520 A N 0.113 122.930 122.820 -0.004 0.000 2.549 520 A HA 0.726 5.047 4.320 0.001 0.000 0.297 520 A C -1.930 175.586 177.584 -0.113 0.000 1.061 520 A CA -0.362 51.706 52.037 0.053 0.000 0.690 520 A CB 1.210 20.233 19.000 0.038 0.000 1.287 520 A HN 0.472 nan 8.150 nan 0.000 0.402 521 Y N 0.023 120.405 120.300 0.137 0.000 2.462 521 Y HA 0.697 5.247 4.550 0.001 0.000 0.346 521 Y C 0.302 176.281 175.900 0.131 0.000 0.976 521 Y CA -0.451 57.735 58.100 0.143 0.000 1.044 521 Y CB 2.204 40.777 38.460 0.188 0.000 1.230 521 Y HN 0.791 nan 8.280 nan 0.000 0.455 522 R N 2.712 123.359 120.500 0.245 0.000 2.338 522 R HA 0.569 4.910 4.340 0.001 0.000 0.317 522 R C -2.202 174.268 176.300 0.282 0.000 0.968 522 R CA -0.451 55.766 56.100 0.196 0.000 0.849 522 R CB 0.472 30.838 30.300 0.110 0.000 1.128 522 R HN 0.570 nan 8.270 nan 0.000 0.448 523 F N 4.389 124.387 119.950 0.080 0.000 2.716 523 F HA 0.402 4.930 4.527 0.001 0.000 0.354 523 F C -1.378 174.484 175.800 0.102 0.000 1.168 523 F CA -0.910 57.118 58.000 0.046 0.000 1.045 523 F CB 1.224 40.197 39.000 -0.045 0.000 1.311 523 F HN 0.549 nan 8.300 nan 0.000 0.477 524 D N 6.516 126.750 120.400 -0.277 0.000 2.175 524 D HA 0.491 5.131 4.640 0.001 0.000 0.248 524 D C -0.242 175.740 176.300 -0.530 0.000 1.047 524 D CA 0.148 53.998 54.000 -0.251 0.000 0.883 524 D CB 2.404 43.131 40.800 -0.123 0.000 1.180 524 D HN 0.414 nan 8.370 nan 0.000 0.438 525 I N 1.070 121.435 120.570 -0.342 0.000 2.474 525 I HA 0.284 4.455 4.170 0.001 0.000 0.294 525 I C -0.514 175.519 176.117 -0.141 0.000 1.005 525 I CA -0.995 60.110 61.300 -0.325 0.000 1.113 525 I CB 2.163 40.019 38.000 -0.240 0.000 1.289 525 I HN -0.072 nan 8.210 nan 0.000 0.436 526 V N 6.754 126.606 119.914 -0.103 0.000 2.409 526 V HA 0.468 4.589 4.120 0.001 0.000 0.291 526 V C 0.037 176.132 176.094 0.001 0.000 1.020 526 V CA -0.563 61.710 62.300 -0.045 0.000 0.848 526 V CB 1.420 33.212 31.823 -0.052 0.000 0.990 526 V HN 0.480 nan 8.190 nan 0.000 0.430 527 L N 3.753 124.989 121.223 0.022 0.000 2.358 527 L HA 0.623 4.963 4.340 0.001 0.000 0.268 527 L C 0.644 177.556 176.870 0.071 0.000 1.032 527 L CA -1.051 53.821 54.840 0.053 0.000 0.805 527 L CB 1.141 43.233 42.059 0.057 0.000 1.253 527 L HN 0.548 nan 8.230 nan 0.000 0.452 528 R N 0.527 121.083 120.500 0.093 0.000 2.566 528 R HA 0.068 4.409 4.340 0.001 0.000 0.273 528 R C 0.348 176.792 176.300 0.239 0.000 0.981 528 R CA 0.058 56.241 56.100 0.139 0.000 1.091 528 R CB -0.132 30.269 30.300 0.168 0.000 0.924 528 R HN 0.813 nan 8.270 nan 0.000 0.411 529 G N 1.823 110.704 108.800 0.135 0.000 2.380 529 G HA2 -0.028 3.933 3.960 0.001 0.000 0.242 529 G HA3 -0.028 3.933 3.960 0.001 0.000 0.242 529 G C -0.587 174.513 174.900 0.333 0.000 1.298 529 G CA -0.343 44.867 45.100 0.183 0.000 0.878 529 G HN 0.563 nan 8.290 nan 0.000 0.542 530 Q N 0.757 120.719 119.800 0.270 0.000 2.307 530 Q HA 0.530 4.871 4.340 0.001 0.000 0.262 530 Q C 0.188 176.074 176.000 -0.189 0.000 0.961 530 Q CA -0.832 54.850 55.803 -0.200 0.000 0.882 530 Q CB 0.932 29.578 28.738 -0.153 0.000 1.264 530 Q HN 0.771 nan 8.270 nan 0.000 0.446 531 R N 0.103 120.419 120.500 -0.307 0.000 2.808 531 R HA 0.750 5.091 4.340 0.001 0.000 0.272 531 R C -1.206 174.908 176.300 -0.311 0.000 0.995 531 R CA -0.931 54.984 56.100 -0.309 0.000 0.917 531 R CB 0.740 30.891 30.300 -0.249 0.000 1.217 531 R HN 0.355 nan 8.270 nan 0.000 0.471 532 K N 0.578 120.814 120.400 -0.274 0.000 2.185 532 K HA 0.296 4.617 4.320 0.001 0.000 0.271 532 K C 0.282 176.707 176.600 -0.292 0.000 1.013 532 K CA -0.062 56.085 56.287 -0.233 0.000 0.943 532 K CB 0.364 32.757 32.500 -0.177 0.000 0.998 532 K HN 0.776 nan 8.250 nan 0.000 0.468 533 T N -0.231 114.186 114.554 -0.228 0.000 2.860 533 T HA 0.494 4.845 4.350 0.001 0.000 0.299 533 T C 0.046 174.633 174.700 -0.190 0.000 1.045 533 T CA 0.128 62.093 62.100 -0.225 0.000 1.071 533 T CB 0.124 68.925 68.868 -0.111 0.000 0.985 533 T HN 1.080 nan 8.240 nan 0.000 0.537 534 H N -1.317 117.729 119.070 -0.040 0.000 3.038 534 H HA 0.431 4.988 4.556 0.001 0.000 0.362 534 H C -0.371 174.997 175.328 0.067 0.000 1.167 534 H CA -2.614 53.373 56.048 -0.102 0.000 1.197 534 H CB -0.328 29.392 29.762 -0.069 0.000 1.840 534 H HN 0.588 nan 8.280 nan 0.000 0.540 535 F N -0.766 119.275 119.950 0.151 0.000 3.021 535 F HA -0.275 4.253 4.527 0.001 0.000 0.256 535 F C 0.585 176.429 175.800 0.073 0.000 0.976 535 F CA 1.264 59.304 58.000 0.068 0.000 0.861 535 F CB -1.609 37.394 39.000 0.005 0.000 0.778 535 F HN 0.680 nan 8.300 nan 0.000 0.765 536 E N 0.000 120.303 120.200 0.172 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.472 56.400 0.120 0.000 0.976 536 E CB 0.000 29.743 29.700 0.071 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440