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 2pcd_1_Q 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 0.000 177.295 177.300 -0.009 0.000 1.155 301 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N 0.117 122.930 122.820 -0.012 0.000 2.346 302 A HA 0.638 4.959 4.320 0.002 0.000 0.252 302 A C 0.300 177.884 177.584 -0.000 0.000 1.089 302 A CA 0.805 52.837 52.037 -0.008 0.000 0.797 302 A CB -0.061 18.933 19.000 -0.010 0.000 1.047 302 A HN 1.103 nan 8.150 nan 0.000 0.494 303 Q N -0.062 119.740 119.800 0.005 0.000 2.389 303 Q HA 0.508 4.850 4.340 0.002 0.000 0.277 303 Q C -1.006 175.002 176.000 0.013 0.000 1.082 303 Q CA -0.232 55.574 55.803 0.006 0.000 0.810 303 Q CB 1.227 29.964 28.738 -0.001 0.000 1.374 303 Q HN 0.869 nan 8.270 nan 0.000 0.422 304 D N 0.507 120.914 120.400 0.011 0.000 2.545 304 D HA 0.136 4.778 4.640 0.002 0.000 0.227 304 D C 0.398 176.695 176.300 -0.006 0.000 1.150 304 D CA 0.479 54.488 54.000 0.015 0.000 1.046 304 D CB -0.013 40.796 40.800 0.014 0.000 1.098 304 D HN 0.625 nan 8.370 nan 0.000 0.502 305 N N -0.066 118.626 118.700 -0.013 0.000 2.348 305 N HA 0.069 4.810 4.740 0.002 0.000 0.183 305 N C -0.070 175.387 175.510 -0.088 0.000 1.094 305 N CA -0.344 52.679 53.050 -0.045 0.000 0.885 305 N CB 0.568 39.031 38.487 -0.040 0.000 1.065 305 N HN -0.024 nan 8.380 nan 0.000 0.472 306 S N -0.124 115.517 115.700 -0.098 0.000 2.681 306 S HA 0.592 5.063 4.470 0.002 0.000 0.299 306 S C -0.547 173.908 174.600 -0.242 0.000 1.113 306 S CA -0.834 57.219 58.200 -0.245 0.000 1.013 306 S CB 1.558 64.518 63.200 -0.400 0.000 1.076 306 S HN 0.063 nan 8.310 nan 0.000 0.534 307 R N 0.428 120.687 120.500 -0.401 0.000 2.686 307 R HA 0.550 4.891 4.340 0.002 0.000 0.283 307 R C -1.749 174.263 176.300 -0.480 0.000 0.978 307 R CA -0.505 55.441 56.100 -0.255 0.000 0.897 307 R CB 1.028 31.228 30.300 -0.167 0.000 1.192 307 R HN 0.542 nan 8.270 nan 0.000 0.457 308 F N 0.384 120.350 119.950 0.026 0.000 2.495 308 F HA 0.356 4.884 4.527 0.001 0.000 0.327 308 F C 0.673 176.498 175.800 0.042 0.000 1.103 308 F CA -1.011 57.017 58.000 0.046 0.000 0.949 308 F CB 1.579 40.602 39.000 0.039 0.000 1.142 308 F HN 0.013 nan 8.300 nan 0.000 0.457 309 V N 4.696 124.721 119.914 0.184 0.000 2.788 309 V HA -0.088 4.033 4.120 0.002 0.000 0.307 309 V C 0.613 176.769 176.094 0.105 0.000 1.069 309 V CA -0.227 62.129 62.300 0.092 0.000 1.173 309 V CB -0.095 31.727 31.823 -0.001 0.000 0.925 309 V HN 0.345 nan 8.190 nan 0.000 0.492 310 I N 4.882 125.496 120.570 0.073 0.000 2.752 310 I HA 0.108 4.279 4.170 0.002 0.000 0.287 310 I C 1.069 177.229 176.117 0.072 0.000 1.188 310 I CA 0.389 61.733 61.300 0.073 0.000 1.427 310 I CB -0.202 37.832 38.000 0.057 0.000 1.365 310 I HN 0.645 nan 8.210 nan 0.000 0.585 311 R N 3.085 123.642 120.500 0.094 0.000 2.694 311 R HA 0.039 4.380 4.340 0.002 0.000 0.268 311 R C -0.217 176.167 176.300 0.140 0.000 1.061 311 R CA -0.353 55.833 56.100 0.143 0.000 1.133 311 R CB 0.397 30.789 30.300 0.154 0.000 1.020 311 R HN 0.477 nan 8.270 nan 0.000 0.475 312 D N 1.775 122.281 120.400 0.177 0.000 2.443 312 D HA 0.085 4.726 4.640 0.002 0.000 0.221 312 D C 0.286 176.754 176.300 0.280 0.000 1.097 312 D CA -0.227 53.867 54.000 0.156 0.000 0.865 312 D CB 0.623 41.457 40.800 0.056 0.000 1.034 312 D HN 0.329 nan 8.370 nan 0.000 0.511 313 R N 2.474 123.104 120.500 0.215 0.000 2.328 313 R HA 0.101 4.442 4.340 0.002 0.000 0.200 313 R C 0.752 177.163 176.300 0.186 0.000 0.983 313 R CA 0.166 56.393 56.100 0.211 0.000 1.062 313 R CB 0.238 30.617 30.300 0.132 0.000 0.956 313 R HN 0.314 nan 8.270 nan 0.000 0.479 314 N N -0.689 118.125 118.700 0.189 0.000 2.254 314 N HA -0.067 4.674 4.740 0.002 0.000 0.190 314 N C 0.701 176.332 175.510 0.202 0.000 1.107 314 N CA 0.295 53.440 53.050 0.158 0.000 0.869 314 N CB 0.311 38.874 38.487 0.126 0.000 0.983 314 N HN 0.404 nan 8.380 nan 0.000 0.487 315 W N 1.572 122.879 121.300 0.012 0.000 2.580 315 W HA 0.054 4.713 4.660 -0.000 0.000 0.287 315 W C 0.280 176.761 176.519 -0.064 0.000 1.175 315 W CA 0.601 57.910 57.345 -0.059 0.000 1.409 315 W CB -0.093 29.284 29.460 -0.139 0.000 1.101 315 W HN -0.040 nan 8.180 nan 0.000 0.558 316 H N 1.754 120.916 119.070 0.153 0.000 2.679 316 H HA 0.117 4.675 4.556 0.003 0.000 0.369 316 H C -1.762 173.568 175.328 0.003 0.000 1.178 316 H CA -0.898 55.178 56.048 0.047 0.000 1.419 316 H CB 0.167 29.994 29.762 0.108 0.000 1.458 316 H HN -0.108 nan 8.280 nan 0.000 0.605 317 P HA 0.018 nan 4.420 nan 0.000 0.271 317 P C -0.045 177.311 177.300 0.093 0.000 1.218 317 P CA -0.320 62.824 63.100 0.073 0.000 0.780 317 P CB 1.254 32.996 31.700 0.069 0.000 0.901 318 K N 1.393 121.837 120.400 0.072 0.000 2.120 318 K HA 0.285 4.606 4.320 0.002 0.000 0.245 318 K C 1.531 178.168 176.600 0.061 0.000 1.024 318 K CA -0.327 55.999 56.287 0.064 0.000 0.906 318 K CB 0.319 32.850 32.500 0.052 0.000 1.051 318 K HN 0.445 nan 8.250 nan 0.000 0.491 319 A N 1.035 123.882 122.820 0.045 0.000 1.855 319 A HA -0.100 4.221 4.320 0.002 0.000 0.215 319 A C 0.821 178.421 177.584 0.026 0.000 1.191 319 A CA 1.065 53.122 52.037 0.033 0.000 0.613 319 A CB -0.210 18.801 19.000 0.019 0.000 0.829 319 A HN 0.434 nan 8.150 nan 0.000 0.442 320 L N 1.750 122.988 121.223 0.024 0.000 2.255 320 L HA 0.488 4.829 4.340 0.002 0.000 0.289 320 L C -0.218 176.673 176.870 0.034 0.000 1.046 320 L CA 0.670 55.519 54.840 0.016 0.000 0.816 320 L CB 0.945 43.010 42.059 0.009 0.000 1.197 320 L HN 0.254 nan 8.230 nan 0.000 0.427 321 T N 2.804 117.387 114.554 0.049 0.000 3.133 321 T HA 0.393 4.744 4.350 0.002 0.000 0.368 321 T C -2.045 172.707 174.700 0.086 0.000 1.190 321 T CA -1.350 60.797 62.100 0.077 0.000 1.282 321 T CB 0.958 69.897 68.868 0.117 0.000 1.042 321 T HN 0.416 nan 8.240 nan 0.000 0.536 322 P HA -0.069 nan 4.420 nan 0.000 0.222 322 P C 0.750 178.086 177.300 0.060 0.000 1.142 322 P CA 0.942 64.064 63.100 0.036 0.000 0.788 322 P CB 0.191 31.901 31.700 0.017 0.000 0.767 323 D N -2.086 118.366 120.400 0.087 0.000 2.269 323 D HA -0.116 4.525 4.640 0.002 0.000 0.208 323 D C 0.467 176.876 176.300 0.180 0.000 0.963 323 D CA 0.749 54.803 54.000 0.090 0.000 0.864 323 D CB -0.596 40.245 40.800 0.070 0.000 0.936 323 D HN 0.207 nan 8.370 nan 0.000 0.505 324 Y N 2.391 122.731 120.300 0.066 0.000 2.650 324 Y HA 0.182 4.733 4.550 0.002 0.000 0.343 324 Y C 1.059 177.012 175.900 0.088 0.000 1.078 324 Y CA -1.081 57.102 58.100 0.137 0.000 1.356 324 Y CB -0.205 38.346 38.460 0.152 0.000 1.204 324 Y HN -0.251 nan 8.280 nan 0.000 0.508 325 K N 1.634 122.115 120.400 0.135 0.000 2.059 325 K HA -0.194 4.127 4.320 0.002 0.000 0.212 325 K C 1.607 178.129 176.600 -0.131 0.000 1.050 325 K CA 2.412 58.689 56.287 -0.017 0.000 0.927 325 K CB -0.166 32.327 32.500 -0.010 0.000 0.714 325 K HN 0.565 nan 8.250 nan 0.000 0.447 326 T N 0.747 115.163 114.554 -0.230 0.000 2.897 326 T HA -0.144 4.207 4.350 0.002 0.000 0.271 326 T C 1.990 176.482 174.700 -0.346 0.000 1.084 326 T CA 1.555 63.494 62.100 -0.268 0.000 1.123 326 T CB -0.297 68.434 68.868 -0.229 0.000 0.865 326 T HN 0.409 nan 8.240 nan 0.000 0.496 327 S N 0.790 116.198 115.700 -0.488 0.000 2.489 327 S HA 0.071 4.542 4.470 0.002 0.000 0.228 327 S C 1.963 176.477 174.600 -0.143 0.000 0.995 327 S CA 0.067 58.084 58.200 -0.304 0.000 0.934 327 S CB -0.652 62.372 63.200 -0.293 0.000 0.771 327 S HN 0.497 nan 8.310 nan 0.000 0.522 328 I N 2.078 122.578 120.570 -0.117 0.000 2.127 328 I HA -0.169 4.002 4.170 0.002 0.000 0.241 328 I C 2.916 179.001 176.117 -0.053 0.000 1.075 328 I CA 1.592 62.854 61.300 -0.063 0.000 1.334 328 I CB -0.478 37.493 38.000 -0.048 0.000 1.040 328 I HN 0.481 nan 8.210 nan 0.000 0.405 329 A N 0.044 122.828 122.820 -0.060 0.000 2.218 329 A HA 0.055 4.376 4.320 0.002 0.000 0.209 329 A C 1.853 179.409 177.584 -0.046 0.000 1.168 329 A CA 0.425 52.434 52.037 -0.046 0.000 0.804 329 A CB -0.233 18.742 19.000 -0.041 0.000 0.834 329 A HN 0.352 nan 8.150 nan 0.000 0.482 330 R N 0.465 120.928 120.500 -0.061 0.000 2.586 330 R HA 0.159 4.500 4.340 0.002 0.000 0.336 330 R C -0.495 175.781 176.300 -0.040 0.000 1.060 330 R CA 0.380 56.450 56.100 -0.052 0.000 1.079 330 R CB 0.405 30.666 30.300 -0.064 0.000 1.317 330 R HN 0.467 nan 8.270 nan 0.000 0.568 331 S N 0.657 116.336 115.700 -0.034 0.000 2.482 331 S HA 0.569 5.040 4.470 0.002 0.000 0.303 331 S C -2.489 172.104 174.600 -0.012 0.000 1.091 331 S CA -1.744 56.445 58.200 -0.019 0.000 1.057 331 S CB 1.975 65.165 63.200 -0.018 0.000 1.031 331 S HN -0.113 nan 8.310 nan 0.000 0.485 332 P HA 0.390 nan 4.420 nan 0.000 0.271 332 P C 0.277 177.576 177.300 -0.000 0.000 1.218 332 P CA -0.643 62.455 63.100 -0.003 0.000 0.780 332 P CB 0.587 32.287 31.700 0.000 0.000 0.901 333 R N 0.128 120.628 120.500 -0.001 0.000 2.237 333 R HA 0.133 4.474 4.340 0.002 0.000 0.195 333 R C 0.665 176.967 176.300 0.004 0.000 0.956 333 R CA 0.492 56.593 56.100 0.001 0.000 1.029 333 R CB 0.100 30.399 30.300 -0.001 0.000 0.972 333 R HN 0.574 nan 8.270 nan 0.000 0.493 334 Q N 0.290 120.093 119.800 0.004 0.000 2.260 334 Q HA 0.432 4.773 4.340 0.002 0.000 0.238 334 Q C -0.310 175.695 176.000 0.008 0.000 0.948 334 Q CA -0.310 55.496 55.803 0.006 0.000 0.895 334 Q CB 1.234 29.975 28.738 0.005 0.000 1.218 334 Q HN 0.060 nan 8.270 nan 0.000 0.470 335 A N 1.609 124.435 122.820 0.010 0.000 2.351 335 A HA 0.404 4.725 4.320 0.002 0.000 0.257 335 A C 0.079 177.671 177.584 0.012 0.000 1.087 335 A CA -0.487 51.558 52.037 0.013 0.000 0.798 335 A CB 0.186 19.194 19.000 0.014 0.000 1.033 335 A HN 0.669 nan 8.150 nan 0.000 0.488 336 L N 1.209 122.441 121.223 0.014 0.000 2.467 336 L HA 0.182 4.523 4.340 0.002 0.000 0.270 336 L C -0.230 176.649 176.870 0.014 0.000 1.205 336 L CA -0.332 54.516 54.840 0.013 0.000 0.828 336 L CB 0.562 42.630 42.059 0.015 0.000 1.101 336 L HN 0.395 nan 8.230 nan 0.000 0.479 337 V N 1.820 121.741 119.914 0.013 0.000 2.370 337 V HA 0.155 4.276 4.120 0.002 0.000 0.279 337 V C 0.274 176.378 176.094 0.016 0.000 1.029 337 V CA -0.372 61.936 62.300 0.014 0.000 0.870 337 V CB 1.421 33.252 31.823 0.012 0.000 0.984 337 V HN 0.777 nan 8.190 nan 0.000 0.451 338 S N 6.539 122.251 115.700 0.019 0.000 2.528 338 S HA 0.640 5.112 4.470 0.002 0.000 0.277 338 S C -0.140 174.474 174.600 0.022 0.000 1.297 338 S CA -0.286 57.927 58.200 0.023 0.000 1.052 338 S CB 0.369 63.584 63.200 0.025 0.000 0.917 338 S HN 0.674 nan 8.310 nan 0.000 0.492 339 I N 0.444 121.029 120.570 0.024 0.000 2.828 339 I HA 0.691 4.862 4.170 0.002 0.000 0.302 339 I C -2.569 173.566 176.117 0.030 0.000 1.101 339 I CA -2.658 58.656 61.300 0.024 0.000 1.031 339 I CB 1.382 39.394 38.000 0.021 0.000 1.231 339 I HN 0.326 nan 8.210 nan 0.000 0.427 340 P HA 0.225 nan 4.420 nan 0.000 0.272 340 P C -1.209 176.114 177.300 0.040 0.000 1.223 340 P CA -0.209 62.912 63.100 0.035 0.000 0.784 340 P CB 0.628 32.346 31.700 0.031 0.000 0.923 341 Q N 0.520 120.350 119.800 0.050 0.000 2.314 341 Q HA 0.396 4.737 4.340 0.002 0.000 0.258 341 Q C 0.346 176.376 176.000 0.051 0.000 0.954 341 Q CA -0.130 55.711 55.803 0.063 0.000 0.890 341 Q CB 0.839 29.635 28.738 0.098 0.000 1.210 341 Q HN 0.629 nan 8.270 nan 0.000 0.410 342 S N 1.076 116.805 115.700 0.049 0.000 2.811 342 S HA 0.396 4.867 4.470 0.002 0.000 0.311 342 S C 0.657 175.283 174.600 0.045 0.000 1.152 342 S CA -0.916 57.307 58.200 0.038 0.000 0.864 342 S CB 0.501 63.717 63.200 0.027 0.000 1.226 342 S HN 0.757 nan 8.310 nan 0.000 0.541 343 I N 1.108 121.699 120.570 0.034 0.000 2.530 343 I HA -0.155 4.016 4.170 0.002 0.000 0.257 343 I C 1.874 178.009 176.117 0.029 0.000 1.179 343 I CA 1.299 62.619 61.300 0.034 0.000 1.440 343 I CB -0.289 37.724 38.000 0.021 0.000 1.087 343 I HN 0.719 nan 8.210 nan 0.000 0.440 344 S N 0.427 116.141 115.700 0.023 0.000 2.402 344 S HA -0.144 4.327 4.470 0.002 0.000 0.229 344 S C 1.597 176.205 174.600 0.013 0.000 1.021 344 S CA 1.324 59.533 58.200 0.014 0.000 0.974 344 S CB -0.072 63.135 63.200 0.012 0.000 0.800 344 S HN 0.518 nan 8.310 nan 0.000 0.484 345 E N 0.139 120.353 120.200 0.025 0.000 2.364 345 E HA 0.040 4.391 4.350 0.002 0.000 0.196 345 E C 1.893 178.506 176.600 0.021 0.000 0.990 345 E CA 0.831 57.240 56.400 0.015 0.000 0.886 345 E CB 0.031 29.749 29.700 0.029 0.000 0.866 345 E HN 0.548 nan 8.360 nan 0.000 0.493 346 T N -1.667 112.944 114.554 0.096 0.000 3.122 346 T HA 0.113 4.464 4.350 0.002 0.000 0.250 346 T C 0.718 175.529 174.700 0.186 0.000 1.067 346 T CA 0.184 62.425 62.100 0.234 0.000 0.966 346 T CB -0.286 68.776 68.868 0.324 0.000 1.002 346 T HN 0.106 nan 8.240 nan 0.000 0.542 347 T N -2.350 112.244 114.554 0.066 0.000 2.888 347 T HA 0.836 5.187 4.350 0.002 0.000 0.288 347 T C -0.022 174.670 174.700 -0.014 0.000 1.063 347 T CA -0.426 61.697 62.100 0.037 0.000 1.010 347 T CB 1.903 70.784 68.868 0.023 0.000 1.214 347 T HN 0.630 nan 8.240 nan 0.000 0.533 348 G N 0.249 109.028 108.800 -0.034 0.000 2.349 348 G HA2 0.591 4.552 3.960 0.002 0.000 0.294 348 G HA3 0.591 4.552 3.960 0.002 0.000 0.294 348 G C -3.165 171.661 174.900 -0.124 0.000 1.380 348 G CA -0.966 44.098 45.100 -0.061 0.000 0.811 348 G HN 0.811 nan 8.290 nan 0.000 0.519 349 P HA 0.261 nan 4.420 nan 0.000 0.275 349 P C -1.038 175.896 177.300 -0.610 0.000 1.227 349 P CA -0.397 62.423 63.100 -0.466 0.000 0.781 349 P CB 1.120 32.390 31.700 -0.718 0.000 0.906 350 N N 1.848 120.188 118.700 -0.600 0.000 2.408 350 N HA 0.188 4.929 4.740 0.002 0.000 0.280 350 N C -0.709 174.454 175.510 -0.578 0.000 1.002 350 N CA -0.512 52.278 53.050 -0.432 0.000 0.907 350 N CB 0.382 38.719 38.487 -0.249 0.000 1.161 350 N HN 0.150 nan 8.380 nan 0.000 0.488 351 F N 1.411 121.361 119.950 0.001 0.000 2.639 351 F HA 0.254 4.782 4.527 0.002 0.000 0.300 351 F C 2.037 177.869 175.800 0.053 0.000 1.109 351 F CA -0.327 57.687 58.000 0.023 0.000 1.335 351 F CB 0.129 39.192 39.000 0.106 0.000 1.014 351 F HN 0.418 nan 8.300 nan 0.000 0.537 352 S N -0.568 115.162 115.700 0.049 0.000 2.392 352 S HA -0.253 4.219 4.470 0.002 0.000 0.232 352 S C 1.283 175.985 174.600 0.171 0.000 1.041 352 S CA 1.664 59.905 58.200 0.068 0.000 1.026 352 S CB -0.567 62.574 63.200 -0.100 0.000 0.845 352 S HN 0.614 nan 8.310 nan 0.000 0.465 353 H N -0.628 118.500 119.070 0.097 0.000 2.519 353 H HA 0.355 4.912 4.556 0.002 0.000 0.289 353 H C -0.076 175.241 175.328 -0.018 0.000 1.040 353 H CA -0.778 55.298 56.048 0.047 0.000 1.165 353 H CB 0.109 29.884 29.762 0.022 0.000 1.462 353 H HN 0.160 nan 8.280 nan 0.000 0.555 354 L N 1.588 122.804 121.223 -0.012 0.000 2.397 354 L HA 0.272 4.613 4.340 0.002 0.000 0.271 354 L C 0.841 177.448 176.870 -0.438 0.000 1.148 354 L CA -0.100 54.574 54.840 -0.277 0.000 0.825 354 L CB 0.782 42.582 42.059 -0.432 0.000 1.117 354 L HN 0.147 nan 8.230 nan 0.000 0.456 355 G N 4.759 113.383 108.800 -0.294 0.000 2.448 355 G HA2 0.336 4.297 3.960 0.002 0.000 0.309 355 G HA3 0.336 4.297 3.960 0.002 0.000 0.309 355 G C -0.751 174.030 174.900 -0.198 0.000 1.027 355 G CA -0.363 44.639 45.100 -0.162 0.000 1.104 355 G HN 0.427 nan 8.290 nan 0.000 0.428 356 F N 1.918 121.897 119.950 0.048 0.000 2.410 356 F HA 0.463 4.991 4.527 0.002 0.000 0.348 356 F C 1.333 177.152 175.800 0.031 0.000 1.106 356 F CA -0.450 57.577 58.000 0.046 0.000 1.163 356 F CB 1.325 40.356 39.000 0.052 0.000 1.129 356 F HN 0.517 nan 8.300 nan 0.000 0.516 357 G N 0.947 109.870 108.800 0.204 0.000 2.699 357 G HA2 0.332 4.293 3.960 0.002 0.000 0.246 357 G HA3 0.332 4.293 3.960 0.002 0.000 0.246 357 G C 0.729 175.682 174.900 0.088 0.000 1.219 357 G CA -0.108 45.053 45.100 0.101 0.000 0.866 357 G HN 0.899 nan 8.290 nan 0.000 0.572 358 A N -0.576 122.202 122.820 -0.070 0.000 2.167 358 A HA 0.123 4.445 4.320 0.002 0.000 0.214 358 A C 1.226 178.750 177.584 -0.101 0.000 1.151 358 A CA 0.805 52.752 52.037 -0.150 0.000 0.735 358 A CB -0.095 18.738 19.000 -0.279 0.000 0.802 358 A HN 0.588 nan 8.150 nan 0.000 0.467 359 H N -0.708 118.474 119.070 0.186 0.000 2.510 359 H HA 0.163 4.720 4.556 0.002 0.000 0.266 359 H C 0.053 175.481 175.328 0.168 0.000 1.146 359 H CA -0.569 55.566 56.048 0.144 0.000 0.993 359 H CB 0.064 29.871 29.762 0.075 0.000 1.727 359 H HN 0.340 nan 8.280 nan 0.000 0.590 360 D N 0.090 120.705 120.400 0.357 0.000 2.178 360 D HA -0.128 4.513 4.640 0.002 0.000 0.201 360 D C 1.723 178.244 176.300 0.369 0.000 0.980 360 D CA 1.244 55.434 54.000 0.317 0.000 0.842 360 D CB -0.020 40.972 40.800 0.320 0.000 0.948 360 D HN 0.756 nan 8.370 nan 0.000 0.472 361 H N -2.125 117.096 119.070 0.251 0.000 2.529 361 H HA 0.255 4.812 4.556 0.002 0.000 0.277 361 H C -0.381 175.159 175.328 0.352 0.000 1.004 361 H CA -0.353 55.917 56.048 0.369 0.000 1.167 361 H CB 0.302 30.113 29.762 0.083 0.000 1.445 361 H HN -0.222 nan 8.280 nan 0.000 0.554 362 D N 1.093 121.379 120.400 -0.190 0.000 2.438 362 D HA 0.084 4.725 4.640 0.002 0.000 0.257 362 D C 0.354 176.658 176.300 0.006 0.000 1.148 362 D CA -0.615 53.285 54.000 -0.167 0.000 0.902 362 D CB 0.960 41.582 40.800 -0.297 0.000 1.062 362 D HN 0.232 nan 8.370 nan 0.000 0.518 363 L N 3.046 124.310 121.223 0.069 0.000 2.551 363 L HA -0.004 4.337 4.340 0.002 0.000 0.228 363 L C 1.929 178.894 176.870 0.157 0.000 1.153 363 L CA 0.545 55.426 54.840 0.068 0.000 0.851 363 L CB -0.207 41.894 42.059 0.070 0.000 0.959 363 L HN 0.424 nan 8.230 nan 0.000 0.451 364 L N -1.506 119.791 121.223 0.123 0.000 2.341 364 L HA 0.009 4.350 4.340 0.002 0.000 0.214 364 L C 1.682 178.592 176.870 0.068 0.000 1.115 364 L CA 1.438 56.349 54.840 0.119 0.000 0.820 364 L CB -0.067 42.032 42.059 0.066 0.000 0.944 364 L HN 0.202 nan 8.230 nan 0.000 0.452 365 L N -1.217 120.010 121.223 0.008 0.000 2.878 365 L HA 0.169 4.510 4.340 0.002 0.000 0.253 365 L C 1.395 178.290 176.870 0.041 0.000 1.135 365 L CA 0.048 54.867 54.840 -0.036 0.000 0.943 365 L CB -0.122 41.773 42.059 -0.273 0.000 1.307 365 L HN 0.252 nan 8.230 nan 0.000 0.545 366 N N 0.533 119.287 118.700 0.090 0.000 2.515 366 N HA -0.099 4.642 4.740 0.002 0.000 0.185 366 N C 0.273 175.877 175.510 0.156 0.000 1.109 366 N CA 0.371 53.503 53.050 0.137 0.000 0.903 366 N CB 0.015 38.587 38.487 0.142 0.000 0.969 366 N HN 0.230 nan 8.380 nan 0.000 0.450 372 L N 1.235 122.487 121.223 0.049 0.000 2.331 372 L HA 0.704 5.045 4.340 0.002 0.000 0.275 372 L C -1.922 174.981 176.870 0.055 0.000 1.022 372 L CA -2.099 52.773 54.840 0.052 0.000 0.812 372 L CB 1.452 43.526 42.059 0.026 0.000 1.257 372 L HN 0.324 nan 8.230 nan 0.000 0.435 373 P HA 0.238 nan 4.420 nan 0.000 0.272 373 P C -0.628 176.644 177.300 -0.047 0.000 1.230 373 P CA -0.065 63.054 63.100 0.032 0.000 0.788 373 P CB 0.507 32.228 31.700 0.035 0.000 0.949 374 I N 0.589 121.107 120.570 -0.086 0.000 2.428 374 I HA 0.620 4.792 4.170 0.002 0.000 0.296 374 I C 0.935 176.957 176.117 -0.157 0.000 0.985 374 I CA 0.420 61.663 61.300 -0.094 0.000 1.260 374 I CB 0.901 38.860 38.000 -0.069 0.000 1.389 374 I HN 0.611 nan 8.210 nan 0.000 0.484 375 G N 4.448 113.169 108.800 -0.132 0.000 2.347 375 G HA2 -0.050 3.911 3.960 0.002 0.000 0.477 375 G HA3 -0.050 3.911 3.960 0.002 0.000 0.477 375 G C -1.238 173.586 174.900 -0.126 0.000 1.349 375 G CA -1.012 43.994 45.100 -0.158 0.000 1.000 375 G HN 0.572 nan 8.290 nan 0.000 0.605 376 E N 0.652 120.775 120.200 -0.128 0.000 2.328 376 E HA 0.262 4.613 4.350 0.002 0.000 0.265 376 E C 0.507 177.068 176.600 -0.064 0.000 1.057 376 E CA 0.116 56.464 56.400 -0.087 0.000 0.916 376 E CB 0.624 30.266 29.700 -0.097 0.000 0.993 376 E HN 0.388 nan 8.360 nan 0.000 0.446 377 R N 3.423 123.908 120.500 -0.026 0.000 2.347 377 R HA 0.381 4.722 4.340 0.002 0.000 0.304 377 R C 0.200 176.531 176.300 0.052 0.000 1.072 377 R CA 0.025 56.129 56.100 0.008 0.000 0.980 377 R CB 0.152 30.460 30.300 0.012 0.000 0.986 377 R HN 0.530 nan 8.270 nan 0.000 0.448 378 I N -1.002 119.622 120.570 0.090 0.000 3.006 378 I HA 0.524 4.696 4.170 0.002 0.000 0.306 378 I C -0.927 175.307 176.117 0.195 0.000 1.250 378 I CA -1.222 60.180 61.300 0.169 0.000 0.996 378 I CB 2.022 40.179 38.000 0.261 0.000 1.261 378 I HN 0.404 nan 8.210 nan 0.000 0.442 379 I N 3.686 124.389 120.570 0.221 0.000 2.460 379 I HA 0.531 4.702 4.170 0.002 0.000 0.298 379 I C -0.793 175.515 176.117 0.318 0.000 0.989 379 I CA -1.146 60.292 61.300 0.231 0.000 1.173 379 I CB 2.162 40.255 38.000 0.155 0.000 1.338 379 I HN 0.310 nan 8.210 nan 0.000 0.456 380 V N 5.480 125.623 119.914 0.382 0.000 2.407 380 V HA 0.764 4.885 4.120 0.002 0.000 0.291 380 V C -0.123 176.224 176.094 0.421 0.000 1.018 380 V CA -0.299 62.284 62.300 0.472 0.000 0.842 380 V CB 1.273 33.442 31.823 0.576 0.000 0.996 380 V HN 0.851 nan 8.190 nan 0.000 0.426 381 A N 3.601 126.545 122.820 0.207 0.000 2.527 381 A HA 1.082 5.403 4.320 0.002 0.000 0.293 381 A C -0.047 177.367 177.584 -0.283 0.000 1.117 381 A CA -0.052 51.887 52.037 -0.163 0.000 0.723 381 A CB 2.274 21.241 19.000 -0.055 0.000 1.313 381 A HN 1.469 nan 8.150 nan 0.000 0.411 382 G N -0.388 108.016 108.800 -0.660 0.000 2.341 382 G HA2 0.546 4.507 3.960 0.002 0.000 0.299 382 G HA3 0.546 4.507 3.960 0.002 0.000 0.299 382 G C -1.490 173.246 174.900 -0.274 0.000 1.274 382 G CA -0.541 44.402 45.100 -0.262 0.000 0.853 382 G HN 0.836 nan 8.290 nan 0.000 0.493 383 R N -1.170 119.247 120.500 -0.138 0.000 2.837 383 R HA 0.719 5.060 4.340 0.002 0.000 0.271 383 R C -1.388 174.870 176.300 -0.070 0.000 0.993 383 R CA -0.616 55.319 56.100 -0.276 0.000 0.931 383 R CB 2.386 32.360 30.300 -0.542 0.000 1.206 383 R HN 0.451 nan 8.270 nan 0.000 0.474 384 V N 4.229 124.113 119.914 -0.050 0.000 2.384 384 V HA 0.498 4.619 4.120 0.002 0.000 0.287 384 V C -0.185 175.879 176.094 -0.050 0.000 1.020 384 V CA -0.582 61.710 62.300 -0.013 0.000 0.850 384 V CB 1.212 33.066 31.823 0.051 0.000 0.987 384 V HN 0.602 nan 8.190 nan 0.000 0.436 385 V N 1.397 121.285 119.914 -0.043 0.000 3.102 385 V HA 0.870 4.991 4.120 0.002 0.000 0.312 385 V C -0.886 175.213 176.094 0.008 0.000 1.135 385 V CA -0.772 61.514 62.300 -0.023 0.000 1.022 385 V CB 2.350 34.146 31.823 -0.045 0.000 1.056 385 V HN 0.809 nan 8.190 nan 0.000 0.436 386 D N 0.798 121.223 120.400 0.042 0.000 2.487 386 D HA 0.302 4.943 4.640 0.002 0.000 0.262 386 D C 0.747 177.052 176.300 0.008 0.000 1.130 386 D CA -0.412 53.628 54.000 0.066 0.000 1.038 386 D CB 1.286 42.175 40.800 0.150 0.000 1.142 386 D HN 0.640 nan 8.370 nan 0.000 0.575 387 Q N -1.098 118.661 119.800 -0.068 0.000 2.297 387 Q HA -0.166 4.175 4.340 0.002 0.000 0.208 387 Q C 1.020 176.862 176.000 -0.263 0.000 0.981 387 Q CA 1.288 56.963 55.803 -0.213 0.000 0.876 387 Q CB -0.365 28.184 28.738 -0.315 0.000 0.921 387 Q HN 0.529 nan 8.270 nan 0.000 0.446 388 Y N -0.751 119.538 120.300 -0.018 0.000 2.546 388 Y HA 0.110 4.662 4.550 0.002 0.000 0.287 388 Y C 1.709 177.596 175.900 -0.022 0.000 1.158 388 Y CA 0.677 58.764 58.100 -0.021 0.000 1.307 388 Y CB 0.325 38.773 38.460 -0.020 0.000 1.036 388 Y HN 0.212 nan 8.280 nan 0.000 0.532 389 G N 0.441 109.290 108.800 0.082 0.000 2.157 389 G HA2 -0.311 3.650 3.960 0.002 0.000 0.248 389 G HA3 -0.311 3.650 3.960 0.002 0.000 0.248 389 G C 0.315 175.241 174.900 0.044 0.000 0.979 389 G CA 0.145 45.268 45.100 0.039 0.000 0.650 389 G HN 0.363 nan 8.290 nan 0.000 0.529 390 K N 1.056 121.501 120.400 0.075 0.000 2.249 390 K HA 0.504 4.825 4.320 0.002 0.000 0.280 390 K C -2.429 174.187 176.600 0.027 0.000 1.033 390 K CA -1.689 54.628 56.287 0.049 0.000 0.946 390 K CB 1.131 33.667 32.500 0.061 0.000 1.005 390 K HN 0.034 nan 8.250 nan 0.000 0.469 391 P HA -0.005 nan 4.420 nan 0.000 0.271 391 P C -1.142 176.164 177.300 0.010 0.000 1.218 391 P CA -0.425 62.663 63.100 -0.020 0.000 0.780 391 P CB 0.781 32.465 31.700 -0.027 0.000 0.901 392 V N 4.942 124.861 119.914 0.009 0.000 2.284 392 V HA 0.293 4.414 4.120 0.002 0.000 0.274 392 V C -1.965 174.156 176.094 0.045 0.000 1.023 392 V CA -1.775 60.551 62.300 0.043 0.000 0.808 392 V CB 0.974 32.833 31.823 0.060 0.000 1.035 392 V HN 0.565 nan 8.190 nan 0.000 0.445 393 P HA 0.283 nan 4.420 nan 0.000 0.279 393 P C -0.122 177.218 177.300 0.068 0.000 1.252 393 P CA -0.377 62.755 63.100 0.053 0.000 0.811 393 P CB 0.462 32.190 31.700 0.047 0.000 1.035 394 N N -2.301 116.443 118.700 0.074 0.000 2.714 394 N HA -0.152 4.589 4.740 0.002 0.000 0.252 394 N C -0.339 175.248 175.510 0.129 0.000 1.014 394 N CA 0.784 53.890 53.050 0.094 0.000 0.735 394 N CB -1.503 37.034 38.487 0.084 0.000 0.924 394 N HN 0.454 nan 8.380 nan 0.000 0.540 395 T N 0.201 114.834 114.554 0.132 0.000 2.918 395 T HA 0.572 4.923 4.350 0.002 0.000 0.286 395 T C -0.515 174.304 174.700 0.199 0.000 1.026 395 T CA -0.722 61.482 62.100 0.175 0.000 1.031 395 T CB 1.155 70.103 68.868 0.133 0.000 1.046 395 T HN 0.204 nan 8.240 nan 0.000 0.479 396 L N 4.917 126.299 121.223 0.264 0.000 2.305 396 L HA 0.626 4.968 4.340 0.002 0.000 0.281 396 L C -1.020 175.936 176.870 0.144 0.000 1.085 396 L CA -0.035 54.922 54.840 0.196 0.000 0.813 396 L CB 0.897 43.017 42.059 0.102 0.000 1.157 396 L HN 0.370 nan 8.230 nan 0.000 0.436 397 V N 5.287 125.288 119.914 0.144 0.000 2.407 397 V HA 0.492 4.613 4.120 0.002 0.000 0.291 397 V C -0.335 175.891 176.094 0.221 0.000 1.018 397 V CA -0.651 61.752 62.300 0.173 0.000 0.842 397 V CB 1.438 33.333 31.823 0.121 0.000 0.996 397 V HN 0.792 nan 8.190 nan 0.000 0.426 398 E N 4.794 125.073 120.200 0.131 0.000 2.227 398 E HA 0.842 5.193 4.350 0.002 0.000 0.268 398 E C -0.781 175.749 176.600 -0.116 0.000 0.907 398 E CA -0.832 55.610 56.400 0.071 0.000 0.786 398 E CB 2.465 32.233 29.700 0.114 0.000 1.191 398 E HN 0.731 nan 8.360 nan 0.000 0.411 399 M N 0.211 119.652 119.600 -0.265 0.000 2.575 399 M HA 0.754 5.235 4.480 0.002 0.000 0.284 399 M C -1.859 174.411 176.300 -0.050 0.000 1.253 399 M CA -0.730 54.259 55.300 -0.518 0.000 0.861 399 M CB 1.288 33.069 32.600 -1.366 0.000 1.733 399 M HN 0.576 nan 8.290 nan 0.000 0.462 400 W N 0.219 121.389 121.300 -0.217 0.000 3.118 400 W HA 0.854 5.516 4.660 0.003 0.000 0.328 400 W C -1.787 174.778 176.519 0.078 0.000 1.239 400 W CA -0.451 56.854 57.345 -0.065 0.000 1.176 400 W CB 0.892 30.345 29.460 -0.011 0.000 1.433 400 W HN 1.176 nan 8.180 nan 0.000 0.562 401 Q N 1.269 121.169 119.800 0.166 0.000 2.841 401 Q HA 0.766 5.107 4.340 0.002 0.000 0.309 401 Q C -1.255 174.598 176.000 -0.245 0.000 0.868 401 Q CA -1.181 54.623 55.803 0.001 0.000 0.760 401 Q CB 1.313 30.004 28.738 -0.078 0.000 1.454 401 Q HN 0.915 nan 8.270 nan 0.000 0.449 402 A N 0.831 123.282 122.820 -0.615 0.000 2.257 402 A HA 0.624 4.945 4.320 0.002 0.000 0.290 402 A C -0.217 177.264 177.584 -0.172 0.000 1.201 402 A CA 0.059 51.666 52.037 -0.717 0.000 0.863 402 A CB -0.018 18.493 19.000 -0.815 0.000 1.256 402 A HN 0.821 nan 8.150 nan 0.000 0.506 403 N N -1.471 117.135 118.700 -0.156 0.000 2.495 403 N HA 0.426 5.167 4.740 0.002 0.000 0.294 403 N C 0.776 176.121 175.510 -0.274 0.000 1.276 403 N CA 0.192 53.096 53.050 -0.242 0.000 0.973 403 N CB 0.173 38.591 38.487 -0.114 0.000 1.143 403 N HN 0.596 nan 8.380 nan 0.000 0.589 404 A N -1.464 121.168 122.820 -0.313 0.000 2.070 404 A HA 0.091 4.412 4.320 0.002 0.000 0.220 404 A C 1.768 179.290 177.584 -0.103 0.000 1.159 404 A CA 1.558 53.462 52.037 -0.221 0.000 0.656 404 A CB -1.383 17.489 19.000 -0.213 0.000 0.800 404 A HN 0.811 nan 8.150 nan 0.000 0.453 405 G N -2.243 106.524 108.800 -0.055 0.000 2.986 405 G HA2 0.380 4.341 3.960 0.002 0.000 0.213 405 G HA3 0.380 4.341 3.960 0.002 0.000 0.213 405 G C 1.032 176.043 174.900 0.185 0.000 1.156 405 G CA 0.469 45.599 45.100 0.051 0.000 0.763 405 G HN 1.598 nan 8.290 nan 0.000 0.547 406 G N -0.596 108.267 108.800 0.104 0.000 2.130 406 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 406 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 406 G C 0.140 175.088 174.900 0.080 0.000 0.999 406 G CA 0.092 45.295 45.100 0.172 0.000 0.686 406 G HN 0.635 nan 8.290 nan 0.000 0.515 407 R N -0.194 120.316 120.500 0.018 0.000 2.346 407 R HA 0.715 5.056 4.340 0.002 0.000 0.311 407 R C -0.465 175.796 176.300 -0.065 0.000 0.983 407 R CA -0.835 55.288 56.100 0.039 0.000 0.880 407 R CB 0.353 30.689 30.300 0.061 0.000 1.100 407 R HN 0.154 nan 8.270 nan 0.000 0.453 408 Y N 1.826 122.105 120.300 -0.036 0.000 2.376 408 Y HA 0.399 4.950 4.550 0.002 0.000 0.325 408 Y C 0.736 176.651 175.900 0.025 0.000 1.199 408 Y CA -0.554 57.544 58.100 -0.002 0.000 1.206 408 Y CB 1.272 39.720 38.460 -0.020 0.000 1.229 408 Y HN 0.372 nan 8.280 nan 0.000 0.480 409 R N 3.189 123.793 120.500 0.173 0.000 3.266 409 R HA 0.129 4.470 4.340 0.002 0.000 0.224 409 R C -1.328 175.055 176.300 0.138 0.000 1.525 409 R CA 0.127 56.272 56.100 0.075 0.000 1.364 409 R CB -0.607 29.653 30.300 -0.067 0.000 1.276 409 R HN 0.643 nan 8.270 nan 0.000 0.660 410 H N 1.266 120.366 119.070 0.050 0.000 3.029 410 H HA 0.126 4.683 4.556 0.002 0.000 0.358 410 H C -0.057 175.279 175.328 0.014 0.000 1.129 410 H CA -0.658 55.399 56.048 0.015 0.000 1.230 410 H CB 1.534 31.287 29.762 -0.015 0.000 1.827 410 H HN 0.146 nan 8.280 nan 0.000 0.530 411 K N 2.145 122.644 120.400 0.164 0.000 2.059 411 K HA -0.135 4.186 4.320 0.002 0.000 0.212 411 K C 1.390 178.112 176.600 0.203 0.000 1.050 411 K CA 2.006 58.378 56.287 0.143 0.000 0.927 411 K CB -0.200 32.331 32.500 0.053 0.000 0.714 411 K HN 0.584 nan 8.250 nan 0.000 0.447 412 N N 0.537 119.441 118.700 0.341 0.000 2.573 412 N HA -0.110 4.632 4.740 0.002 0.000 0.187 412 N C -0.304 175.233 175.510 0.045 0.000 1.107 412 N CA 0.071 53.187 53.050 0.110 0.000 0.918 412 N CB 0.035 38.500 38.487 -0.037 0.000 0.966 412 N HN 0.158 nan 8.380 nan 0.000 0.448 413 D N 0.733 121.184 120.400 0.085 0.000 2.380 413 D HA 0.108 4.750 4.640 0.002 0.000 0.230 413 D C 0.080 176.437 176.300 0.095 0.000 1.154 413 D CA -0.318 53.725 54.000 0.071 0.000 0.859 413 D CB 0.509 41.364 40.800 0.091 0.000 1.045 413 D HN -0.099 nan 8.370 nan 0.000 0.495 414 R N 3.157 123.715 120.500 0.096 0.000 2.552 414 R HA 0.078 4.419 4.340 0.002 0.000 0.314 414 R C -0.138 176.244 176.300 0.138 0.000 1.041 414 R CA -0.700 55.456 56.100 0.093 0.000 1.076 414 R CB -1.251 29.092 30.300 0.071 0.000 1.290 414 R HN 0.427 nan 8.270 nan 0.000 0.563 415 Y N 2.158 122.473 120.300 0.025 0.000 2.497 415 Y HA -0.041 4.510 4.550 0.002 0.000 0.334 415 Y C 1.659 177.581 175.900 0.038 0.000 1.199 415 Y CA -0.672 57.448 58.100 0.033 0.000 1.425 415 Y CB 0.828 39.312 38.460 0.039 0.000 1.291 415 Y HN 0.131 nan 8.280 nan 0.000 0.562 416 L N 3.498 124.461 121.223 -0.434 0.000 2.456 416 L HA 0.232 4.573 4.340 0.002 0.000 0.224 416 L C 0.649 177.235 176.870 -0.473 0.000 1.148 416 L CA 0.724 55.331 54.840 -0.389 0.000 0.825 416 L CB -0.792 41.144 42.059 -0.206 0.000 0.937 416 L HN 0.654 nan 8.230 nan 0.000 0.450 417 A N 2.142 124.496 122.820 -0.776 0.000 2.450 417 A HA 0.507 4.828 4.320 0.002 0.000 0.255 417 A C -2.101 175.384 177.584 -0.165 0.000 1.096 417 A CA -1.254 50.560 52.037 -0.372 0.000 0.778 417 A CB -0.428 18.416 19.000 -0.259 0.000 1.031 417 A HN 0.245 nan 8.150 nan 0.000 0.494 418 P HA 0.213 nan 4.420 nan 0.000 0.272 418 P C -0.383 176.903 177.300 -0.024 0.000 1.240 418 P CA -0.144 62.927 63.100 -0.049 0.000 0.791 418 P CB 0.518 32.196 31.700 -0.037 0.000 0.978 419 L N 0.870 122.090 121.223 -0.005 0.000 2.439 419 L HA 0.253 4.595 4.340 0.002 0.000 0.261 419 L C 0.967 177.841 176.870 0.008 0.000 1.153 419 L CA -0.159 54.684 54.840 0.005 0.000 0.808 419 L CB 0.235 42.303 42.059 0.016 0.000 1.126 419 L HN 0.358 nan 8.230 nan 0.000 0.460 420 D N 3.144 123.552 120.400 0.013 0.000 2.392 420 D HA 0.186 4.827 4.640 0.002 0.000 0.228 420 D C -1.630 174.711 176.300 0.067 0.000 1.074 420 D CA -2.088 51.930 54.000 0.030 0.000 0.838 420 D CB 1.770 42.578 40.800 0.014 0.000 1.067 420 D HN 0.194 nan 8.370 nan 0.000 0.511 421 P HA -0.147 nan 4.420 nan 0.000 0.219 421 P C -0.018 177.465 177.300 0.306 0.000 1.144 421 P CA 1.000 64.210 63.100 0.184 0.000 0.806 421 P CB 0.310 32.086 31.700 0.127 0.000 0.771 422 N N -1.934 116.910 118.700 0.240 0.000 2.273 422 N HA 0.191 4.932 4.740 0.002 0.000 0.231 422 N C -0.667 175.049 175.510 0.344 0.000 1.134 422 N CA -0.245 53.006 53.050 0.334 0.000 0.856 422 N CB -0.016 38.595 38.487 0.206 0.000 1.068 422 N HN 0.074 nan 8.380 nan 0.000 0.510 423 F N -0.695 119.173 119.950 -0.137 0.000 2.561 423 F HA 0.590 5.118 4.527 0.002 0.000 0.313 423 F C 0.901 176.216 175.800 -0.808 0.000 1.126 423 F CA -0.953 56.863 58.000 -0.306 0.000 0.918 423 F CB 1.504 40.396 39.000 -0.179 0.000 1.199 423 F HN -0.067 nan 8.300 nan 0.000 0.444 424 G N 1.706 109.760 108.800 -1.243 0.000 2.662 424 G HA2 0.374 4.335 3.960 0.002 0.000 0.207 424 G HA3 0.374 4.335 3.960 0.002 0.000 0.207 424 G C 0.921 175.353 174.900 -0.781 0.000 1.154 424 G CA 0.255 44.730 45.100 -1.042 0.000 0.837 424 G HN 1.739 nan 8.290 nan 0.000 0.580 425 G N -1.156 106.998 108.800 -1.078 0.000 2.140 425 G HA2 -0.059 3.902 3.960 0.002 0.000 0.211 425 G HA3 -0.059 3.902 3.960 0.002 0.000 0.211 425 G C -0.260 174.501 174.900 -0.231 0.000 1.013 425 G CA 0.025 44.705 45.100 -0.699 0.000 0.705 425 G HN 0.948 nan 8.290 nan 0.000 0.508 426 V N -0.261 119.534 119.914 -0.198 0.000 2.588 426 V HA 0.951 5.072 4.120 0.002 0.000 0.304 426 V C 0.637 176.701 176.094 -0.051 0.000 1.042 426 V CA 0.143 62.413 62.300 -0.050 0.000 0.877 426 V CB 1.839 33.649 31.823 -0.021 0.000 0.996 426 V HN 1.149 nan 8.190 nan 0.000 0.425 427 G N 3.870 112.631 108.800 -0.065 0.000 2.690 427 G HA2 0.869 4.830 3.960 0.002 0.000 0.291 427 G HA3 0.869 4.830 3.960 0.002 0.000 0.291 427 G C -1.449 173.512 174.900 0.101 0.000 1.403 427 G CA -0.977 44.138 45.100 0.025 0.000 0.864 427 G HN 0.840 nan 8.290 nan 0.000 0.480 428 R N -1.826 118.913 120.500 0.398 0.000 2.643 428 R HA 0.778 5.119 4.340 0.002 0.000 0.269 428 R C -1.417 175.133 176.300 0.417 0.000 1.037 428 R CA -0.860 55.490 56.100 0.416 0.000 0.894 428 R CB 1.416 31.889 30.300 0.288 0.000 1.238 428 R HN 1.003 nan 8.270 nan 0.000 0.459 429 C N 2.384 121.810 119.300 0.209 0.000 3.090 429 C HA 0.603 5.064 4.460 0.002 0.000 0.347 429 C C -1.539 173.328 174.990 -0.205 0.000 1.147 429 C CA -0.760 58.156 59.018 -0.170 0.000 1.305 429 C CB 1.535 29.044 27.740 -0.384 0.000 1.692 429 C HN 0.926 nan 8.230 nan 0.000 0.506 430 L N 5.350 126.317 121.223 -0.427 0.000 2.275 430 L HA 0.626 4.967 4.340 0.002 0.000 0.288 430 L C 1.112 177.929 176.870 -0.088 0.000 1.046 430 L CA 0.719 55.432 54.840 -0.212 0.000 0.805 430 L CB 1.733 43.583 42.059 -0.348 0.000 1.193 430 L HN 0.969 nan 8.230 nan 0.000 0.426 431 T N 0.405 114.977 114.554 0.030 0.000 2.855 431 T HA 0.260 4.611 4.350 0.002 0.000 0.314 431 T C 0.097 174.826 174.700 0.049 0.000 1.077 431 T CA -0.485 61.661 62.100 0.076 0.000 1.095 431 T CB 0.492 69.431 68.868 0.117 0.000 0.987 431 T HN 0.691 nan 8.240 nan 0.000 0.546 432 D N 0.450 120.892 120.400 0.071 0.000 2.478 432 D HA 0.236 4.877 4.640 0.002 0.000 0.274 432 D C 1.331 177.676 176.300 0.074 0.000 1.234 432 D CA -0.808 53.233 54.000 0.067 0.000 1.069 432 D CB -0.130 40.719 40.800 0.082 0.000 1.113 432 D HN 0.396 nan 8.370 nan 0.000 0.571 433 S N -1.209 114.534 115.700 0.072 0.000 2.440 433 S HA -0.117 4.354 4.470 0.002 0.000 0.238 433 S C 0.804 175.447 174.600 0.072 0.000 1.010 433 S CA 0.972 59.211 58.200 0.064 0.000 0.972 433 S CB -0.259 62.975 63.200 0.056 0.000 0.774 433 S HN 0.467 nan 8.310 nan 0.000 0.501 434 D N -0.428 120.040 120.400 0.114 0.000 2.369 434 D HA 0.246 4.887 4.640 0.002 0.000 0.211 434 D C 1.274 177.546 176.300 -0.047 0.000 1.077 434 D CA 0.507 54.574 54.000 0.112 0.000 0.842 434 D CB 0.698 41.686 40.800 0.312 0.000 0.947 434 D HN 0.463 nan 8.370 nan 0.000 0.509 435 G N 0.928 109.706 108.800 -0.037 0.000 2.157 435 G HA2 -0.284 3.678 3.960 0.002 0.000 0.248 435 G HA3 -0.284 3.678 3.960 0.002 0.000 0.248 435 G C -0.032 174.745 174.900 -0.205 0.000 0.979 435 G CA -0.172 44.856 45.100 -0.120 0.000 0.650 435 G HN 0.271 nan 8.290 nan 0.000 0.529 436 Y N 0.022 120.341 120.300 0.031 0.000 2.301 436 Y HA 0.609 5.160 4.550 0.002 0.000 0.325 436 Y C 0.684 176.595 175.900 0.018 0.000 1.203 436 Y CA -0.075 58.011 58.100 -0.023 0.000 1.255 436 Y CB 0.764 39.180 38.460 -0.072 0.000 1.232 436 Y HN 0.460 nan 8.280 nan 0.000 0.501 437 Y N -1.269 119.105 120.300 0.124 0.000 2.644 437 Y HA 0.831 5.382 4.550 0.002 0.000 0.338 437 Y C -1.009 174.865 175.900 -0.043 0.000 1.119 437 Y CA -1.558 56.524 58.100 -0.030 0.000 1.060 437 Y CB 1.706 40.153 38.460 -0.020 0.000 1.294 437 Y HN 0.499 nan 8.280 nan 0.000 0.472 438 S N 0.797 116.423 115.700 -0.122 0.000 2.556 438 S HA 0.754 5.226 4.470 0.002 0.000 0.280 438 S C -2.081 172.395 174.600 -0.206 0.000 1.141 438 S CA -0.743 57.400 58.200 -0.095 0.000 0.883 438 S CB 0.745 63.923 63.200 -0.035 0.000 1.103 438 S HN 0.672 nan 8.310 nan 0.000 0.453 439 F N 1.167 121.331 119.950 0.357 0.000 2.593 439 F HA 0.755 5.283 4.527 0.002 0.000 0.320 439 F C 0.366 176.275 175.800 0.182 0.000 1.060 439 F CA -0.773 57.391 58.000 0.273 0.000 0.940 439 F CB 2.013 41.157 39.000 0.239 0.000 1.268 439 F HN 0.751 nan 8.300 nan 0.000 0.475 440 R N 1.110 121.790 120.500 0.300 0.000 2.561 440 R HA 0.711 5.052 4.340 0.002 0.000 0.297 440 R C -1.166 175.245 176.300 0.186 0.000 0.969 440 R CA -0.009 56.203 56.100 0.186 0.000 0.879 440 R CB 2.062 32.416 30.300 0.091 0.000 1.178 440 R HN 0.911 nan 8.270 nan 0.000 0.445 441 T N 2.843 117.506 114.554 0.183 0.000 2.649 441 T HA 0.462 4.813 4.350 0.002 0.000 0.305 441 T C -1.381 173.380 174.700 0.103 0.000 1.409 441 T CA -0.574 61.650 62.100 0.206 0.000 1.021 441 T CB 0.683 69.687 68.868 0.227 0.000 1.726 441 T HN 0.546 nan 8.240 nan 0.000 0.475 442 I N -0.054 120.515 120.570 -0.000 0.000 2.648 442 I HA 0.729 4.900 4.170 0.002 0.000 0.304 442 I C -0.264 175.735 176.117 -0.196 0.000 1.009 442 I CA -1.128 60.067 61.300 -0.176 0.000 1.114 442 I CB 1.468 39.230 38.000 -0.396 0.000 1.293 442 I HN 0.563 nan 8.210 nan 0.000 0.449 443 K N 5.285 125.547 120.400 -0.230 0.000 2.383 443 K HA 0.346 4.667 4.320 0.002 0.000 0.286 443 K C -2.282 174.114 176.600 -0.342 0.000 1.051 443 K CA -1.382 54.687 56.287 -0.363 0.000 0.974 443 K CB 0.501 32.709 32.500 -0.487 0.000 0.968 443 K HN 0.480 nan 8.250 nan 0.000 0.475 444 P HA 0.127 nan 4.420 nan 0.000 0.274 444 P C -0.357 176.825 177.300 -0.197 0.000 1.237 444 P CA -0.459 62.502 63.100 -0.233 0.000 0.793 444 P CB 1.103 32.684 31.700 -0.198 0.000 0.977 445 G N 1.304 110.041 108.800 -0.105 0.000 2.437 445 G HA2 0.549 4.510 3.960 0.002 0.000 0.319 445 G HA3 0.549 4.510 3.960 0.002 0.000 0.319 445 G C -2.705 172.246 174.900 0.086 0.000 1.158 445 G CA -1.595 43.498 45.100 -0.011 0.000 0.899 445 G HN 0.295 nan 8.290 nan 0.000 0.502 446 P HA 0.326 nan 4.420 nan 0.000 0.273 446 P C -1.249 176.244 177.300 0.321 0.000 1.250 446 P CA -0.006 63.183 63.100 0.148 0.000 0.793 446 P CB 0.408 32.219 31.700 0.185 0.000 1.011 447 Y N -2.751 117.692 120.300 0.239 0.000 2.552 447 Y HA 0.661 5.213 4.550 0.003 0.000 0.337 447 Y C -3.165 172.594 175.900 -0.236 0.000 1.094 447 Y CA -3.410 54.660 58.100 -0.050 0.000 1.028 447 Y CB 0.408 38.812 38.460 -0.093 0.000 1.321 447 Y HN 0.177 nan 8.280 nan 0.000 0.456 448 P HA 0.230 nan 4.420 nan 0.000 0.277 448 P C -1.118 176.094 177.300 -0.148 0.000 1.240 448 P CA 0.168 62.672 63.100 -0.994 0.000 0.798 448 P CB 1.166 31.986 31.700 -1.468 0.000 0.979 449 W N 0.931 122.007 121.300 -0.373 0.000 3.213 449 W HA 0.409 5.070 4.660 0.001 0.000 0.318 449 W C -0.981 175.460 176.519 -0.131 0.000 1.248 449 W CA -1.173 56.089 57.345 -0.138 0.000 1.187 449 W CB 0.518 29.976 29.460 -0.003 0.000 1.403 449 W HN 0.209 nan 8.180 nan 0.000 0.556 450 R N 2.990 123.428 120.500 -0.104 0.000 3.247 450 R HA 0.056 4.397 4.340 0.002 0.000 0.212 450 R C -0.094 175.989 176.300 -0.362 0.000 1.604 450 R CA 0.212 56.179 56.100 -0.221 0.000 1.279 450 R CB -0.149 30.104 30.300 -0.079 0.000 1.277 450 R HN 0.474 nan 8.270 nan 0.000 0.669 451 N N 0.501 118.791 118.700 -0.683 0.000 2.477 451 N HA 0.155 4.896 4.740 0.002 0.000 0.167 451 N C 0.590 175.861 175.510 -0.398 0.000 1.351 451 N CA 0.302 52.943 53.050 -0.681 0.000 1.087 451 N CB 0.100 37.763 38.487 -1.373 0.000 1.263 451 N HN 0.344 nan 8.380 nan 0.000 0.408 452 G N -0.298 108.263 108.800 -0.398 0.000 2.616 452 G HA2 0.266 4.227 3.960 0.002 0.000 0.268 452 G HA3 0.266 4.227 3.960 0.002 0.000 0.268 452 G C -1.799 172.971 174.900 -0.216 0.000 1.213 452 G CA -0.671 44.298 45.100 -0.219 0.000 0.926 452 G HN 0.351 nan 8.290 nan 0.000 0.523 453 P HA -0.015 nan 4.420 nan 0.000 0.225 453 P C 0.484 177.738 177.300 -0.077 0.000 1.148 453 P CA 1.025 64.069 63.100 -0.094 0.000 0.779 453 P CB 0.369 32.039 31.700 -0.049 0.000 0.780 454 N N -0.322 118.339 118.700 -0.065 0.000 2.636 454 N HA 0.070 4.811 4.740 0.002 0.000 0.287 454 N C -1.415 174.139 175.510 0.074 0.000 1.817 454 N CA -0.164 52.913 53.050 0.045 0.000 0.842 454 N CB -0.171 38.397 38.487 0.134 0.000 1.353 454 N HN -0.257 nan 8.380 nan 0.000 0.500 455 D N 0.175 120.470 120.400 -0.175 0.000 2.210 455 D HA 0.344 4.985 4.640 0.002 0.000 0.249 455 D C -0.571 175.643 176.300 -0.143 0.000 1.078 455 D CA 0.316 54.221 54.000 -0.158 0.000 0.875 455 D CB 0.744 41.215 40.800 -0.547 0.000 1.175 455 D HN 0.210 nan 8.370 nan 0.000 0.440 456 W N 1.919 123.316 121.300 0.161 0.000 2.781 456 W HA 0.314 4.975 4.660 0.002 0.000 0.333 456 W C 0.148 176.741 176.519 0.123 0.000 1.047 456 W CA -0.885 56.562 57.345 0.170 0.000 1.236 456 W CB 1.156 30.643 29.460 0.046 0.000 1.394 456 W HN -0.101 nan 8.180 nan 0.000 0.466 457 R N 3.314 123.862 120.500 0.080 0.000 2.390 457 R HA 0.342 4.683 4.340 0.002 0.000 0.291 457 R C -2.218 174.049 176.300 -0.055 0.000 1.070 457 R CA -2.158 53.814 56.100 -0.213 0.000 1.014 457 R CB -0.051 29.818 30.300 -0.719 0.000 1.007 457 R HN 0.131 nan 8.270 nan 0.000 0.466 458 P HA 0.061 nan 4.420 nan 0.000 0.272 458 P C -0.583 176.832 177.300 0.192 0.000 1.230 458 P CA -0.405 62.740 63.100 0.076 0.000 0.788 458 P CB 0.436 32.144 31.700 0.013 0.000 0.949 459 A N 2.460 125.373 122.820 0.155 0.000 2.540 459 A HA 0.310 4.631 4.320 0.002 0.000 0.239 459 A C 0.534 178.294 177.584 0.293 0.000 1.061 459 A CA 0.468 52.579 52.037 0.124 0.000 0.758 459 A CB -0.741 18.269 19.000 0.017 0.000 0.991 459 A HN 0.843 nan 8.150 nan 0.000 0.502 460 H N -0.353 118.763 119.070 0.077 0.000 3.014 460 H HA 0.657 5.215 4.556 0.002 0.000 0.337 460 H C -1.857 173.323 175.328 -0.247 0.000 1.320 460 H CA -1.079 54.850 56.048 -0.198 0.000 1.128 460 H CB 0.990 30.487 29.762 -0.441 0.000 1.862 460 H HN 0.462 nan 8.280 nan 0.000 0.536 461 I N 2.102 122.479 120.570 -0.322 0.000 2.509 461 I HA 0.203 4.374 4.170 0.002 0.000 0.293 461 I C -0.074 175.790 176.117 -0.422 0.000 1.020 461 I CA -0.775 60.340 61.300 -0.308 0.000 1.088 461 I CB 1.939 39.838 38.000 -0.168 0.000 1.267 461 I HN 0.450 nan 8.210 nan 0.000 0.430 462 H N 5.493 124.214 119.070 -0.582 0.000 2.548 462 H HA 0.390 4.948 4.556 0.002 0.000 0.331 462 H C -1.156 173.659 175.328 -0.856 0.000 1.093 462 H CA 0.214 55.711 56.048 -0.918 0.000 1.367 462 H CB 1.282 29.827 29.762 -2.029 0.000 1.455 462 H HN 0.277 nan 8.280 nan 0.000 0.519 463 F N -0.102 119.571 119.950 -0.461 0.000 2.577 463 F HA 0.466 4.995 4.527 0.003 0.000 0.318 463 F C 0.562 176.376 175.800 0.024 0.000 1.065 463 F CA -0.717 57.169 58.000 -0.189 0.000 0.929 463 F CB 2.428 41.385 39.000 -0.071 0.000 1.237 463 F HN 0.551 nan 8.300 nan 0.000 0.468 464 G N 2.530 111.518 108.800 0.313 0.000 2.666 464 G HA2 0.682 4.643 3.960 0.002 0.000 0.303 464 G HA3 0.682 4.643 3.960 0.002 0.000 0.303 464 G C -1.885 173.147 174.900 0.219 0.000 1.412 464 G CA -0.487 44.782 45.100 0.281 0.000 0.979 464 G HN 0.364 nan 8.290 nan 0.000 0.507 465 I N 1.742 122.421 120.570 0.181 0.000 2.466 465 I HA 0.288 4.459 4.170 0.002 0.000 0.289 465 I C 1.308 177.504 176.117 0.131 0.000 1.026 465 I CA -0.652 60.737 61.300 0.149 0.000 1.078 465 I CB 2.084 40.157 38.000 0.122 0.000 1.249 465 I HN 0.551 nan 8.210 nan 0.000 0.429 466 S N 4.147 119.938 115.700 0.152 0.000 2.345 466 S HA 0.321 4.792 4.470 0.002 0.000 0.219 466 S C 1.177 175.849 174.600 0.119 0.000 1.031 466 S CA 0.534 58.840 58.200 0.177 0.000 0.984 466 S CB -0.754 62.650 63.200 0.339 0.000 0.874 466 S HN 1.473 nan 8.310 nan 0.000 0.451 467 G N 1.892 110.762 108.800 0.118 0.000 2.750 467 G HA2 -0.155 3.807 3.960 0.002 0.000 0.228 467 G HA3 -0.155 3.807 3.960 0.002 0.000 0.228 467 G C -2.012 172.927 174.900 0.065 0.000 1.367 467 G CA -0.186 44.961 45.100 0.079 0.000 0.871 467 G HN 0.418 nan 8.290 nan 0.000 0.560 468 P HA 0.165 nan 4.420 nan 0.000 0.236 468 P C 0.710 178.017 177.300 0.012 0.000 1.177 468 P CA 1.699 64.845 63.100 0.076 0.000 0.773 468 P CB 0.148 31.964 31.700 0.193 0.000 0.878 469 S N -1.021 114.604 115.700 -0.125 0.000 2.656 469 S HA 0.378 4.850 4.470 0.002 0.000 0.273 469 S C 0.873 175.364 174.600 -0.181 0.000 1.168 469 S CA -0.759 57.332 58.200 -0.182 0.000 0.817 469 S CB 0.273 63.259 63.200 -0.358 0.000 1.146 469 S HN -0.022 nan 8.310 nan 0.000 0.475 470 I N -1.412 119.078 120.570 -0.133 0.000 2.830 470 I HA 0.272 4.443 4.170 0.002 0.000 0.263 470 I C 1.999 178.037 176.117 -0.131 0.000 1.230 470 I CA 0.918 62.165 61.300 -0.087 0.000 1.480 470 I CB -0.584 37.390 38.000 -0.043 0.000 1.095 470 I HN 0.654 nan 8.210 nan 0.000 0.455 471 A N 1.851 124.526 122.820 -0.241 0.000 2.066 471 A HA -0.095 4.226 4.320 0.002 0.000 0.218 471 A C 2.406 179.823 177.584 -0.279 0.000 1.157 471 A CA 1.880 53.757 52.037 -0.267 0.000 0.670 471 A CB -0.951 17.820 19.000 -0.383 0.000 0.804 471 A HN 0.630 nan 8.150 nan 0.000 0.453 472 T N -2.489 111.865 114.554 -0.333 0.000 3.037 472 T HA 0.125 4.476 4.350 0.002 0.000 0.252 472 T C 0.910 175.574 174.700 -0.060 0.000 1.073 472 T CA 0.472 62.456 62.100 -0.192 0.000 1.091 472 T CB -0.382 68.362 68.868 -0.207 0.000 0.935 472 T HN 0.329 nan 8.240 nan 0.000 0.488 473 K N 1.574 121.946 120.400 -0.047 0.000 2.550 473 K HA 0.264 4.585 4.320 0.002 0.000 0.280 473 K C -0.749 175.871 176.600 0.035 0.000 0.987 473 K CA -0.130 56.168 56.287 0.019 0.000 1.048 473 K CB -0.017 32.501 32.500 0.030 0.000 0.879 473 K HN 0.384 nan 8.250 nan 0.000 0.491 474 L N 4.660 125.927 121.223 0.074 0.000 2.506 474 L HA 0.565 4.906 4.340 0.002 0.000 0.257 474 L C -1.702 175.246 176.870 0.130 0.000 0.964 474 L CA -0.522 54.373 54.840 0.091 0.000 0.836 474 L CB 1.657 43.778 42.059 0.104 0.000 1.384 474 L HN 0.791 nan 8.230 nan 0.000 0.410 475 I N 2.736 123.388 120.570 0.137 0.000 2.530 475 I HA 0.694 4.865 4.170 0.002 0.000 0.297 475 I C -0.222 175.985 176.117 0.150 0.000 1.011 475 I CA -0.243 61.166 61.300 0.182 0.000 1.107 475 I CB 2.238 40.373 38.000 0.225 0.000 1.285 475 I HN 0.742 nan 8.210 nan 0.000 0.436 476 T N 3.988 118.623 114.554 0.135 0.000 2.645 476 T HA 0.458 4.809 4.350 0.002 0.000 0.300 476 T C -1.843 172.822 174.700 -0.058 0.000 1.210 476 T CA -0.463 61.675 62.100 0.063 0.000 1.034 476 T CB 1.825 70.750 68.868 0.095 0.000 1.537 476 T HN 0.601 nan 8.240 nan 0.000 0.492 477 Q N 0.906 120.574 119.800 -0.220 0.000 2.359 477 Q HA 0.602 4.943 4.340 0.002 0.000 0.274 477 Q C -1.425 174.070 176.000 -0.842 0.000 1.074 477 Q CA -0.702 54.766 55.803 -0.559 0.000 0.810 477 Q CB 3.011 31.307 28.738 -0.736 0.000 1.342 477 Q HN 0.633 nan 8.270 nan 0.000 0.427 478 L N 2.144 122.775 121.223 -0.988 0.000 2.295 478 L HA 0.562 4.903 4.340 0.002 0.000 0.285 478 L C -1.642 174.490 176.870 -1.230 0.000 1.035 478 L CA -0.440 53.622 54.840 -1.297 0.000 0.806 478 L CB 0.553 41.745 42.059 -1.445 0.000 1.214 478 L HN 0.597 nan 8.230 nan 0.000 0.426 479 Y N 3.313 123.241 120.300 -0.621 0.000 2.587 479 Y HA 0.552 5.104 4.550 0.002 0.000 0.337 479 Y C -0.739 174.791 175.900 -0.617 0.000 1.065 479 Y CA -0.703 57.131 58.100 -0.443 0.000 1.126 479 Y CB 1.436 39.769 38.460 -0.211 0.000 1.279 479 Y HN 0.354 nan 8.280 nan 0.000 0.489 480 F N 0.219 120.163 119.950 -0.010 0.000 2.436 480 F HA 0.285 4.813 4.527 0.001 0.000 0.340 480 F C 0.372 176.194 175.800 0.036 0.000 1.113 480 F CA -1.236 56.713 58.000 -0.084 0.000 1.022 480 F CB 1.272 40.122 39.000 -0.250 0.000 1.128 480 F HN 0.453 nan 8.300 nan 0.000 0.466 481 E N 1.872 122.235 120.200 0.272 0.000 2.708 481 E HA 0.165 4.516 4.350 0.002 0.000 0.260 481 E C 1.274 177.983 176.600 0.181 0.000 0.937 481 E CA 1.298 57.829 56.400 0.218 0.000 0.953 481 E CB 0.182 30.046 29.700 0.273 0.000 0.915 481 E HN 0.936 nan 8.360 nan 0.000 0.487 482 G N 3.984 112.850 108.800 0.111 0.000 2.234 482 G HA2 -0.324 3.637 3.960 0.002 0.000 0.260 482 G HA3 -0.324 3.637 3.960 0.002 0.000 0.260 482 G C 0.128 175.060 174.900 0.053 0.000 0.987 482 G CA 0.216 45.360 45.100 0.074 0.000 0.625 482 G HN 0.754 nan 8.290 nan 0.000 0.532 483 D N 1.662 122.104 120.400 0.069 0.000 2.472 483 D HA 0.222 4.863 4.640 0.002 0.000 0.248 483 D C 0.107 176.408 176.300 0.002 0.000 1.174 483 D CA -0.862 53.162 54.000 0.039 0.000 0.883 483 D CB 1.220 42.066 40.800 0.077 0.000 1.149 483 D HN 0.263 nan 8.370 nan 0.000 0.488 484 P HA -0.060 nan 4.420 nan 0.000 0.229 484 P C 1.620 178.897 177.300 -0.039 0.000 1.160 484 P CA 0.458 63.541 63.100 -0.029 0.000 0.777 484 P CB 0.358 32.038 31.700 -0.033 0.000 0.814 485 L N -0.982 120.219 121.223 -0.038 0.000 2.313 485 L HA -0.026 4.315 4.340 0.002 0.000 0.214 485 L C 2.616 179.441 176.870 -0.075 0.000 1.119 485 L CA 0.522 55.341 54.840 -0.035 0.000 0.809 485 L CB -0.631 41.425 42.059 -0.004 0.000 0.933 485 L HN -0.147 nan 8.230 nan 0.000 0.449 486 I N 0.835 121.336 120.570 -0.115 0.000 2.118 486 I HA -0.237 3.934 4.170 0.002 0.000 0.241 486 I C -0.264 175.739 176.117 -0.190 0.000 1.070 486 I CA 1.551 62.716 61.300 -0.225 0.000 1.327 486 I CB -1.600 36.265 38.000 -0.225 0.000 1.034 486 I HN 0.254 nan 8.210 nan 0.000 0.405 487 P HA -0.127 nan 4.420 nan 0.000 0.228 487 P C 1.392 178.649 177.300 -0.072 0.000 1.151 487 P CA 1.555 64.600 63.100 -0.092 0.000 0.770 487 P CB -0.100 31.562 31.700 -0.064 0.000 0.786 488 M N -2.059 117.505 119.600 -0.060 0.000 2.441 488 M HA 0.086 4.567 4.480 0.002 0.000 0.244 488 M C 0.811 177.106 176.300 -0.008 0.000 1.122 488 M CA -0.038 55.249 55.300 -0.022 0.000 1.041 488 M CB -0.055 32.547 32.600 0.003 0.000 1.438 488 M HN -0.120 nan 8.290 nan 0.000 0.484 489 C N 3.344 122.613 119.300 -0.052 0.000 2.482 489 C HA 0.233 4.694 4.460 0.002 0.000 0.378 489 C C -1.032 173.943 174.990 -0.026 0.000 1.284 489 C CA -1.580 57.422 59.018 -0.027 0.000 1.826 489 C CB 0.387 28.041 27.740 -0.144 0.000 2.473 489 C HN 0.254 nan 8.230 nan 0.000 0.562 490 P HA -0.105 nan 4.420 nan 0.000 0.218 490 P C 1.407 178.702 177.300 -0.008 0.000 1.148 490 P CA 1.579 64.722 63.100 0.070 0.000 0.822 490 P CB 0.034 31.829 31.700 0.157 0.000 0.784 491 I N -1.371 119.117 120.570 -0.136 0.000 2.233 491 I HA -0.166 4.005 4.170 0.002 0.000 0.243 491 I C 2.231 178.235 176.117 -0.188 0.000 1.093 491 I CA 1.129 62.239 61.300 -0.317 0.000 1.380 491 I CB -0.745 36.905 38.000 -0.582 0.000 1.067 491 I HN -0.187 nan 8.210 nan 0.000 0.413 492 V N 1.200 120.982 119.914 -0.220 0.000 2.287 492 V HA -0.315 3.806 4.120 0.002 0.000 0.248 492 V C 2.283 178.290 176.094 -0.146 0.000 1.053 492 V CA 1.891 64.049 62.300 -0.237 0.000 1.027 492 V CB -0.731 30.849 31.823 -0.406 0.000 0.646 492 V HN 0.393 nan 8.190 nan 0.000 0.447 493 K N 0.797 121.129 120.400 -0.114 0.000 2.442 493 K HA -0.121 4.200 4.320 0.002 0.000 0.198 493 K C 2.153 178.734 176.600 -0.032 0.000 1.044 493 K CA 1.321 57.568 56.287 -0.067 0.000 0.948 493 K CB -0.295 32.180 32.500 -0.042 0.000 0.762 493 K HN 0.682 nan 8.250 nan 0.000 0.472 494 S N 0.626 116.316 115.700 -0.015 0.000 2.500 494 S HA -0.068 4.403 4.470 0.002 0.000 0.239 494 S C 0.813 175.411 174.600 -0.003 0.000 0.989 494 S CA 0.407 58.626 58.200 0.032 0.000 0.951 494 S CB -0.386 62.862 63.200 0.079 0.000 0.759 494 S HN 0.150 nan 8.310 nan 0.000 0.523 495 I N 1.734 122.272 120.570 -0.053 0.000 2.297 495 I HA 0.362 4.534 4.170 0.002 0.000 0.291 495 I C 1.340 177.391 176.117 -0.111 0.000 1.033 495 I CA -0.404 60.832 61.300 -0.107 0.000 1.253 495 I CB 1.304 39.197 38.000 -0.178 0.000 1.396 495 I HN 0.188 nan 8.210 nan 0.000 0.476 496 A N 5.323 128.089 122.820 -0.091 0.000 1.930 496 A HA -0.145 4.176 4.320 0.002 0.000 0.217 496 A C 1.141 178.670 177.584 -0.091 0.000 1.175 496 A CA 0.963 52.961 52.037 -0.066 0.000 0.627 496 A CB -0.394 18.590 19.000 -0.025 0.000 0.815 496 A HN 0.808 nan 8.150 nan 0.000 0.443 497 N N 0.464 119.072 118.700 -0.153 0.000 2.408 497 N HA 0.196 4.937 4.740 0.002 0.000 0.257 497 N C -1.672 173.713 175.510 -0.208 0.000 1.064 497 N CA -1.689 51.265 53.050 -0.160 0.000 0.952 497 N CB 1.384 39.769 38.487 -0.170 0.000 1.093 497 N HN 0.042 nan 8.380 nan 0.000 0.490 498 P HA -0.176 nan 4.420 nan 0.000 0.219 498 P C 0.338 177.579 177.300 -0.099 0.000 1.146 498 P CA 1.345 64.387 63.100 -0.096 0.000 0.808 498 P CB 0.364 32.035 31.700 -0.047 0.000 0.779 499 E N 0.083 120.235 120.200 -0.081 0.000 2.106 499 E HA -0.064 4.287 4.350 0.002 0.000 0.192 499 E C 2.303 178.826 176.600 -0.129 0.000 0.984 499 E CA 1.261 57.661 56.400 0.000 0.000 0.806 499 E CB -0.599 29.216 29.700 0.193 0.000 0.750 499 E HN 0.199 nan 8.360 nan 0.000 0.458 500 A N 0.334 122.793 122.820 -0.601 0.000 1.968 500 A HA -0.091 4.231 4.320 0.002 0.000 0.217 500 A C 2.373 179.724 177.584 -0.387 0.000 1.169 500 A CA 0.758 52.227 52.037 -0.946 0.000 0.638 500 A CB -0.412 17.502 19.000 -1.810 0.000 0.812 500 A HN 0.135 nan 8.150 nan 0.000 0.446 501 V N 0.183 119.931 119.914 -0.277 0.000 2.343 501 V HA -0.268 3.853 4.120 0.002 0.000 0.247 501 V C 2.680 178.742 176.094 -0.052 0.000 1.051 501 V CA 2.029 64.242 62.300 -0.146 0.000 1.036 501 V CB -0.656 31.081 31.823 -0.144 0.000 0.654 501 V HN 0.543 nan 8.190 nan 0.000 0.451 502 Q N -0.428 119.349 119.800 -0.039 0.000 2.181 502 Q HA -0.260 4.081 4.340 0.002 0.000 0.205 502 Q C 2.186 178.226 176.000 0.066 0.000 0.980 502 Q CA 1.513 57.330 55.803 0.023 0.000 0.862 502 Q CB -0.376 28.382 28.738 0.034 0.000 0.905 502 Q HN 0.682 nan 8.270 nan 0.000 0.429 503 Q N -0.328 119.513 119.800 0.068 0.000 2.364 503 Q HA 0.004 4.345 4.340 0.002 0.000 0.207 503 Q C 1.479 177.581 176.000 0.171 0.000 0.970 503 Q CA 0.412 56.276 55.803 0.102 0.000 0.888 503 Q CB 0.225 29.036 28.738 0.122 0.000 0.951 503 Q HN 0.357 nan 8.270 nan 0.000 0.469 504 L N 0.333 121.670 121.223 0.189 0.000 2.607 504 L HA 0.224 4.566 4.340 0.002 0.000 0.228 504 L C 0.306 177.277 176.870 0.167 0.000 1.123 504 L CA -0.114 54.882 54.840 0.261 0.000 0.890 504 L CB 0.411 42.596 42.059 0.210 0.000 1.103 504 L HN 0.095 nan 8.230 nan 0.000 0.468 505 I N 1.042 121.716 120.570 0.173 0.000 2.304 505 I HA 0.267 4.438 4.170 0.002 0.000 0.291 505 I C 0.621 176.816 176.117 0.130 0.000 1.018 505 I CA -0.336 61.023 61.300 0.098 0.000 1.260 505 I CB 1.308 39.365 38.000 0.095 0.000 1.390 505 I HN -0.034 nan 8.210 nan 0.000 0.475 506 A N 8.158 130.966 122.820 -0.020 0.000 2.401 506 A HA 0.421 4.742 4.320 0.002 0.000 0.259 506 A C -0.021 177.726 177.584 0.273 0.000 1.103 506 A CA -0.493 51.614 52.037 0.116 0.000 0.789 506 A CB 0.374 19.287 19.000 -0.145 0.000 1.035 506 A HN 0.616 nan 8.150 nan 0.000 0.491 507 K N 1.979 122.550 120.400 0.284 0.000 2.138 507 K HA 0.358 4.680 4.320 0.002 0.000 0.263 507 K C -0.630 176.047 176.600 0.127 0.000 0.965 507 K CA -0.887 55.533 56.287 0.222 0.000 0.868 507 K CB 1.891 34.465 32.500 0.124 0.000 1.083 507 K HN 0.584 nan 8.250 nan 0.000 0.443 508 L N 2.119 123.331 121.223 -0.019 0.000 2.540 508 L HA -0.016 4.325 4.340 0.002 0.000 0.276 508 L C -0.169 176.577 176.870 -0.207 0.000 1.212 508 L CA 0.862 55.452 54.840 -0.417 0.000 0.893 508 L CB 0.028 41.922 42.059 -0.276 0.000 1.138 508 L HN 0.520 nan 8.230 nan 0.000 0.491 509 D N 5.057 125.312 120.400 -0.241 0.000 2.432 509 D HA 0.170 4.811 4.640 0.002 0.000 0.265 509 D C 0.803 177.046 176.300 -0.095 0.000 1.160 509 D CA -0.365 53.574 54.000 -0.101 0.000 0.911 509 D CB 0.706 41.482 40.800 -0.041 0.000 1.052 509 D HN 0.509 nan 8.370 nan 0.000 0.508 510 M N 1.270 120.822 119.600 -0.081 0.000 2.279 510 M HA -0.095 4.386 4.480 0.002 0.000 0.264 510 M C 1.277 177.554 176.300 -0.039 0.000 1.062 510 M CA 0.728 55.992 55.300 -0.061 0.000 1.099 510 M CB -0.627 31.945 32.600 -0.047 0.000 1.394 510 M HN 0.347 nan 8.290 nan 0.000 0.426 511 N N 0.702 119.382 118.700 -0.033 0.000 2.223 511 N HA -0.149 4.592 4.740 0.002 0.000 0.185 511 N C 1.165 176.660 175.510 -0.025 0.000 1.016 511 N CA 1.103 54.138 53.050 -0.025 0.000 0.863 511 N CB -0.392 38.082 38.487 -0.021 0.000 0.983 511 N HN 0.374 nan 8.380 nan 0.000 0.429 512 N N 0.138 118.824 118.700 -0.024 0.000 2.236 512 N HA 0.172 4.914 4.740 0.002 0.000 0.196 512 N C -0.398 175.108 175.510 -0.007 0.000 1.114 512 N CA -0.191 52.849 53.050 -0.017 0.000 0.859 512 N CB 0.350 38.832 38.487 -0.009 0.000 0.982 512 N HN 0.139 nan 8.380 nan 0.000 0.493 513 A N 0.131 122.942 122.820 -0.015 0.000 2.332 513 A HA 0.366 4.687 4.320 0.002 0.000 0.258 513 A C -0.135 177.448 177.584 -0.002 0.000 1.087 513 A CA -0.282 51.751 52.037 -0.007 0.000 0.802 513 A CB 0.200 19.186 19.000 -0.023 0.000 1.042 513 A HN 0.234 nan 8.150 nan 0.000 0.489 514 N N 1.662 120.366 118.700 0.006 0.000 2.485 514 N HA 0.384 5.125 4.740 0.002 0.000 0.243 514 N C -2.843 172.669 175.510 0.003 0.000 0.987 514 N CA -1.430 51.624 53.050 0.006 0.000 0.940 514 N CB 0.934 39.429 38.487 0.014 0.000 1.122 514 N HN 0.278 nan 8.380 nan 0.000 0.509 515 P HA -0.021 nan 4.420 nan 0.000 0.263 515 P C 0.477 177.776 177.300 -0.001 0.000 1.175 515 P CA 0.258 63.356 63.100 -0.003 0.000 0.761 515 P CB 0.390 32.087 31.700 -0.004 0.000 0.794 516 M N -0.368 119.231 119.600 -0.002 0.000 2.872 516 M HA -0.254 4.228 4.480 0.002 0.000 0.183 516 M C 0.358 176.658 176.300 0.001 0.000 0.631 516 M CA 1.472 56.771 55.300 -0.001 0.000 0.672 516 M CB -2.183 30.417 32.600 -0.001 0.000 2.432 516 M HN 0.500 nan 8.290 nan 0.000 0.376 517 D N -0.389 120.014 120.400 0.004 0.000 3.081 517 D HA 0.236 4.877 4.640 0.002 0.000 0.243 517 D C 0.206 176.513 176.300 0.011 0.000 1.388 517 D CA 1.576 55.580 54.000 0.008 0.000 1.245 517 D CB 0.820 41.626 40.800 0.010 0.000 1.319 517 D HN 0.599 nan 8.370 nan 0.000 0.377 518 C N 0.582 119.892 119.300 0.017 0.000 3.239 518 C HA 0.757 5.218 4.460 0.002 0.000 0.329 518 C C -0.126 174.881 174.990 0.028 0.000 1.252 518 C CA -1.324 57.710 59.018 0.028 0.000 1.323 518 C CB 0.149 27.914 27.740 0.042 0.000 1.663 518 C HN 0.305 nan 8.230 nan 0.000 0.487 519 L N 1.948 123.194 121.223 0.039 0.000 2.490 519 L HA 0.781 5.122 4.340 0.002 0.000 0.245 519 L C 0.724 177.626 176.870 0.053 0.000 1.185 519 L CA 0.082 54.934 54.840 0.019 0.000 0.813 519 L CB 0.937 43.002 42.059 0.010 0.000 1.233 519 L HN 1.112 nan 8.230 nan 0.000 0.489 520 A N 0.053 122.861 122.820 -0.021 0.000 2.520 520 A HA 0.703 5.024 4.320 0.002 0.000 0.298 520 A C -1.915 175.607 177.584 -0.103 0.000 1.051 520 A CA -0.361 51.704 52.037 0.047 0.000 0.690 520 A CB 1.095 20.115 19.000 0.034 0.000 1.281 520 A HN 0.462 nan 8.150 nan 0.000 0.402 521 Y N 0.173 120.566 120.300 0.156 0.000 2.446 521 Y HA 0.705 5.256 4.550 0.001 0.000 0.345 521 Y C 0.337 176.330 175.900 0.155 0.000 0.984 521 Y CA -0.446 57.756 58.100 0.170 0.000 1.058 521 Y CB 2.179 40.783 38.460 0.240 0.000 1.220 521 Y HN 0.801 nan 8.280 nan 0.000 0.455 522 R N 2.624 123.278 120.500 0.256 0.000 2.393 522 R HA 0.574 4.915 4.340 0.002 0.000 0.310 522 R C -2.245 174.228 176.300 0.288 0.000 0.968 522 R CA -0.451 55.770 56.100 0.203 0.000 0.867 522 R CB 0.504 30.875 30.300 0.119 0.000 1.124 522 R HN 0.544 nan 8.270 nan 0.000 0.450 523 F N 4.290 124.289 119.950 0.082 0.000 2.659 523 F HA 0.419 4.946 4.527 0.001 0.000 0.342 523 F C -1.385 174.458 175.800 0.071 0.000 1.168 523 F CA -0.994 57.027 58.000 0.035 0.000 1.003 523 F CB 1.318 40.294 39.000 -0.040 0.000 1.267 523 F HN 0.571 nan 8.300 nan 0.000 0.463 524 D N 6.115 126.321 120.400 -0.324 0.000 2.229 524 D HA 0.529 5.170 4.640 0.002 0.000 0.249 524 D C -0.401 175.563 176.300 -0.561 0.000 1.027 524 D CA 0.064 53.890 54.000 -0.290 0.000 0.923 524 D CB 2.518 43.226 40.800 -0.153 0.000 1.174 524 D HN 0.415 nan 8.370 nan 0.000 0.443 525 I N 0.908 121.269 120.570 -0.348 0.000 2.465 525 I HA 0.234 4.405 4.170 0.002 0.000 0.291 525 I C -0.577 175.448 176.117 -0.152 0.000 1.014 525 I CA -0.911 60.190 61.300 -0.332 0.000 1.093 525 I CB 2.198 40.047 38.000 -0.252 0.000 1.267 525 I HN -0.080 nan 8.210 nan 0.000 0.431 526 V N 6.933 126.778 119.914 -0.115 0.000 2.370 526 V HA 0.485 4.606 4.120 0.002 0.000 0.283 526 V C 0.073 176.161 176.094 -0.010 0.000 1.023 526 V CA -0.518 61.748 62.300 -0.056 0.000 0.857 526 V CB 1.368 33.153 31.823 -0.062 0.000 0.985 526 V HN 0.480 nan 8.190 nan 0.000 0.443 527 L N 3.741 124.973 121.223 0.016 0.000 2.332 527 L HA 0.638 4.979 4.340 0.002 0.000 0.269 527 L C 0.584 177.496 176.870 0.070 0.000 1.016 527 L CA -1.130 53.742 54.840 0.054 0.000 0.809 527 L CB 1.241 43.338 42.059 0.063 0.000 1.280 527 L HN 0.520 nan 8.230 nan 0.000 0.447 528 R N 0.398 120.959 120.500 0.101 0.000 2.566 528 R HA 0.063 4.404 4.340 0.002 0.000 0.273 528 R C 0.316 176.742 176.300 0.209 0.000 0.981 528 R CA 0.145 56.329 56.100 0.141 0.000 1.091 528 R CB -0.095 30.320 30.300 0.192 0.000 0.924 528 R HN 0.814 nan 8.270 nan 0.000 0.411 529 G N 1.686 110.547 108.800 0.101 0.000 2.398 529 G HA2 0.022 3.983 3.960 0.002 0.000 0.246 529 G HA3 0.022 3.983 3.960 0.002 0.000 0.246 529 G C -0.636 174.441 174.900 0.294 0.000 1.289 529 G CA -0.334 44.834 45.100 0.113 0.000 0.869 529 G HN 0.562 nan 8.290 nan 0.000 0.543 530 Q N 1.120 121.091 119.800 0.286 0.000 2.331 530 Q HA 0.531 4.872 4.340 0.002 0.000 0.267 530 Q C 0.132 176.023 176.000 -0.182 0.000 1.006 530 Q CA -0.921 54.763 55.803 -0.197 0.000 0.818 530 Q CB 1.175 29.820 28.738 -0.154 0.000 1.276 530 Q HN 0.783 nan 8.270 nan 0.000 0.450 531 R N 0.234 120.562 120.500 -0.287 0.000 2.912 531 R HA 0.794 5.135 4.340 0.002 0.000 0.262 531 R C -1.073 175.054 176.300 -0.288 0.000 1.057 531 R CA -0.870 55.052 56.100 -0.297 0.000 0.981 531 R CB 0.743 30.909 30.300 -0.223 0.000 1.201 531 R HN 0.374 nan 8.270 nan 0.000 0.484 532 K N 0.399 120.656 120.400 -0.239 0.000 2.118 532 K HA 0.299 4.620 4.320 0.002 0.000 0.264 532 K C 0.254 176.712 176.600 -0.238 0.000 1.000 532 K CA -0.124 56.044 56.287 -0.199 0.000 0.929 532 K CB 0.485 32.900 32.500 -0.143 0.000 1.021 532 K HN 0.782 nan 8.250 nan 0.000 0.463 533 T N -0.420 114.014 114.554 -0.200 0.000 2.860 533 T HA 0.495 4.846 4.350 0.002 0.000 0.299 533 T C 0.060 174.659 174.700 -0.168 0.000 1.045 533 T CA 0.216 62.184 62.100 -0.220 0.000 1.071 533 T CB 0.109 68.906 68.868 -0.117 0.000 0.985 533 T HN 1.128 nan 8.240 nan 0.000 0.537 534 H N -1.373 117.672 119.070 -0.041 0.000 3.046 534 H HA 0.445 5.002 4.556 0.002 0.000 0.363 534 H C -0.408 174.940 175.328 0.032 0.000 1.203 534 H CA -2.485 53.492 56.048 -0.117 0.000 1.169 534 H CB -0.293 29.426 29.762 -0.071 0.000 1.851 534 H HN 0.595 nan 8.280 nan 0.000 0.546 535 F N -0.982 119.069 119.950 0.168 0.000 3.056 535 F HA -0.268 4.260 4.527 0.002 0.000 0.266 535 F C 0.598 176.448 175.800 0.083 0.000 0.957 535 F CA 1.263 59.317 58.000 0.089 0.000 0.894 535 F CB -1.617 37.409 39.000 0.042 0.000 0.832 535 F HN 0.717 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.298 120.200 0.163 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.465 56.400 0.108 0.000 0.976 536 E CB 0.000 29.733 29.700 0.055 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440