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 3pch_1_N DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 302 A N -0.044 122.775 122.820 -0.001 0.000 2.332 302 A HA 0.674 4.995 4.320 0.002 0.000 0.258 302 A C 0.068 177.657 177.584 0.007 0.000 1.087 302 A CA 0.638 52.677 52.037 0.004 0.000 0.802 302 A CB -0.020 18.982 19.000 0.003 0.000 1.042 302 A HN 0.888 nan 8.150 nan 0.000 0.489 303 Q N 0.153 119.960 119.800 0.011 0.000 2.397 303 Q HA 0.520 4.861 4.340 0.002 0.000 0.275 303 Q C -0.967 175.041 176.000 0.014 0.000 1.090 303 Q CA -0.349 55.459 55.803 0.008 0.000 0.809 303 Q CB 1.240 29.978 28.738 0.000 0.000 1.362 303 Q HN 0.860 nan 8.270 nan 0.000 0.431 304 D N 0.736 121.143 120.400 0.010 0.000 2.455 304 D HA 0.158 4.799 4.640 0.002 0.000 0.234 304 D C 0.285 176.577 176.300 -0.013 0.000 1.224 304 D CA 0.406 54.412 54.000 0.010 0.000 0.999 304 D CB 0.066 40.873 40.800 0.012 0.000 1.072 304 D HN 0.640 nan 8.370 nan 0.000 0.514 305 N N 0.336 119.021 118.700 -0.024 0.000 2.159 305 N HA 0.120 4.861 4.740 0.002 0.000 0.217 305 N C -0.570 174.876 175.510 -0.107 0.000 1.223 305 N CA -0.505 52.511 53.050 -0.057 0.000 0.896 305 N CB 0.899 39.358 38.487 -0.046 0.000 1.064 305 N HN -0.005 nan 8.380 nan 0.000 0.518 306 S N -0.218 115.406 115.700 -0.128 0.000 2.634 306 S HA 0.625 5.096 4.470 0.002 0.000 0.296 306 S C -1.059 173.357 174.600 -0.307 0.000 1.104 306 S CA -0.850 57.179 58.200 -0.284 0.000 0.920 306 S CB 1.876 64.832 63.200 -0.407 0.000 1.111 306 S HN 0.055 nan 8.310 nan 0.000 0.493 307 R N 0.743 120.975 120.500 -0.447 0.000 2.686 307 R HA 0.527 4.868 4.340 0.002 0.000 0.283 307 R C -1.769 174.240 176.300 -0.485 0.000 0.978 307 R CA -0.431 55.490 56.100 -0.299 0.000 0.897 307 R CB 1.132 31.322 30.300 -0.183 0.000 1.192 307 R HN 0.521 nan 8.270 nan 0.000 0.457 308 F N 0.663 120.630 119.950 0.028 0.000 2.469 308 F HA 0.320 4.847 4.527 0.001 0.000 0.332 308 F C 0.729 176.556 175.800 0.046 0.000 1.103 308 F CA -1.021 57.008 58.000 0.048 0.000 0.979 308 F CB 1.465 40.490 39.000 0.041 0.000 1.137 308 F HN 0.031 nan 8.300 nan 0.000 0.463 309 V N 4.934 124.965 119.914 0.195 0.000 2.644 309 V HA -0.104 4.017 4.120 0.002 0.000 0.305 309 V C 0.651 176.808 176.094 0.106 0.000 1.053 309 V CA -0.237 62.125 62.300 0.103 0.000 1.186 309 V CB -0.381 31.450 31.823 0.014 0.000 0.895 309 V HN 0.344 nan 8.190 nan 0.000 0.490 310 I N 5.197 125.814 120.570 0.078 0.000 2.710 310 I HA 0.074 4.245 4.170 0.002 0.000 0.286 310 I C 1.102 177.263 176.117 0.073 0.000 1.181 310 I CA 0.392 61.737 61.300 0.075 0.000 1.430 310 I CB -0.272 37.764 38.000 0.060 0.000 1.367 310 I HN 0.634 nan 8.210 nan 0.000 0.577 311 R N 3.401 123.953 120.500 0.087 0.000 2.543 311 R HA 0.042 4.383 4.340 0.002 0.000 0.277 311 R C -0.146 176.242 176.300 0.147 0.000 1.074 311 R CA -0.448 55.730 56.100 0.131 0.000 1.076 311 R CB 0.403 30.767 30.300 0.106 0.000 0.993 311 R HN 0.455 nan 8.270 nan 0.000 0.459 312 D N 2.438 122.955 120.400 0.195 0.000 2.411 312 D HA 0.057 4.698 4.640 0.002 0.000 0.225 312 D C 0.507 176.995 176.300 0.313 0.000 1.156 312 D CA -0.111 53.998 54.000 0.183 0.000 0.874 312 D CB 0.594 41.457 40.800 0.106 0.000 1.034 312 D HN 0.341 nan 8.370 nan 0.000 0.502 313 R N 2.438 123.073 120.500 0.224 0.000 2.316 313 R HA 0.068 4.409 4.340 0.002 0.000 0.202 313 R C 1.008 177.422 176.300 0.190 0.000 1.029 313 R CA 0.285 56.512 56.100 0.211 0.000 1.018 313 R CB 0.301 30.679 30.300 0.130 0.000 0.888 313 R HN 0.352 nan 8.270 nan 0.000 0.471 314 N N -0.578 118.237 118.700 0.191 0.000 2.356 314 N HA -0.104 4.637 4.740 0.002 0.000 0.178 314 N C 0.936 176.562 175.510 0.195 0.000 1.075 314 N CA 0.438 53.583 53.050 0.158 0.000 0.889 314 N CB 0.182 38.747 38.487 0.130 0.000 0.999 314 N HN 0.379 nan 8.380 nan 0.000 0.464 315 W N 2.020 123.328 121.300 0.012 0.000 2.480 315 W HA -0.002 4.657 4.660 -0.001 0.000 0.299 315 W C 0.516 176.971 176.519 -0.107 0.000 1.187 315 W CA 0.764 58.067 57.345 -0.070 0.000 1.347 315 W CB -0.254 29.130 29.460 -0.126 0.000 1.121 315 W HN -0.002 nan 8.180 nan 0.000 0.533 316 H N 1.381 120.542 119.070 0.152 0.000 2.671 316 H HA 0.085 4.643 4.556 0.002 0.000 0.372 316 H C -1.760 173.566 175.328 -0.003 0.000 1.227 316 H CA -0.625 55.449 56.048 0.043 0.000 1.426 316 H CB -0.045 29.779 29.762 0.104 0.000 1.480 316 H HN -0.115 nan 8.280 nan 0.000 0.611 317 P HA 0.032 nan 4.420 nan 0.000 0.271 317 P C -0.029 177.333 177.300 0.103 0.000 1.218 317 P CA -0.367 62.776 63.100 0.073 0.000 0.780 317 P CB 1.118 32.862 31.700 0.073 0.000 0.901 318 K N 1.357 121.804 120.400 0.077 0.000 2.138 318 K HA 0.296 4.617 4.320 0.002 0.000 0.251 318 K C 1.516 178.159 176.600 0.070 0.000 1.015 318 K CA -0.341 55.988 56.287 0.071 0.000 0.917 318 K CB 0.317 32.850 32.500 0.055 0.000 1.021 318 K HN 0.441 nan 8.250 nan 0.000 0.485 319 A N 1.275 124.129 122.820 0.056 0.000 1.873 319 A HA -0.104 4.217 4.320 0.002 0.000 0.215 319 A C 0.833 178.440 177.584 0.038 0.000 1.186 319 A CA 1.034 53.099 52.037 0.046 0.000 0.616 319 A CB -0.219 18.799 19.000 0.030 0.000 0.823 319 A HN 0.437 nan 8.150 nan 0.000 0.442 320 L N 1.944 123.186 121.223 0.032 0.000 2.282 320 L HA 0.455 4.796 4.340 0.002 0.000 0.287 320 L C -0.133 176.759 176.870 0.038 0.000 1.075 320 L CA 0.695 55.549 54.840 0.023 0.000 0.839 320 L CB 0.651 42.719 42.059 0.014 0.000 1.219 320 L HN 0.239 nan 8.230 nan 0.000 0.434 321 T N 2.451 117.036 114.554 0.051 0.000 3.209 321 T HA 0.405 4.756 4.350 0.002 0.000 0.366 321 T C -1.998 172.750 174.700 0.080 0.000 1.293 321 T CA -1.488 60.659 62.100 0.077 0.000 1.417 321 T CB 0.932 69.872 68.868 0.120 0.000 1.013 321 T HN 0.349 nan 8.240 nan 0.000 0.572 322 P HA -0.157 nan 4.420 nan 0.000 0.218 322 P C 1.078 178.409 177.300 0.051 0.000 1.152 322 P CA 1.221 64.339 63.100 0.030 0.000 0.857 322 P CB 0.118 31.828 31.700 0.016 0.000 0.787 323 D N -2.650 117.795 120.400 0.075 0.000 2.218 323 D HA -0.149 4.492 4.640 0.002 0.000 0.204 323 D C 0.591 176.995 176.300 0.172 0.000 0.976 323 D CA 0.917 54.968 54.000 0.086 0.000 0.853 323 D CB -0.627 40.214 40.800 0.069 0.000 0.939 323 D HN 0.232 nan 8.370 nan 0.000 0.481 324 Y N 2.330 122.668 120.300 0.064 0.000 2.676 324 Y HA 0.186 4.737 4.550 0.002 0.000 0.338 324 Y C 1.047 177.001 175.900 0.090 0.000 1.057 324 Y CA -1.156 57.026 58.100 0.136 0.000 1.314 324 Y CB -0.274 38.278 38.460 0.152 0.000 1.164 324 Y HN -0.244 nan 8.280 nan 0.000 0.509 325 K N 1.629 122.098 120.400 0.115 0.000 2.052 325 K HA -0.223 4.098 4.320 0.002 0.000 0.215 325 K C 1.648 178.157 176.600 -0.152 0.000 1.053 325 K CA 2.463 58.730 56.287 -0.034 0.000 0.934 325 K CB -0.180 32.303 32.500 -0.028 0.000 0.717 325 K HN 0.553 nan 8.250 nan 0.000 0.450 326 T N 0.885 115.273 114.554 -0.276 0.000 2.803 326 T HA -0.168 4.183 4.350 0.002 0.000 0.269 326 T C 2.076 176.574 174.700 -0.335 0.000 1.052 326 T CA 1.634 63.555 62.100 -0.298 0.000 1.136 326 T CB -0.346 68.363 68.868 -0.265 0.000 0.864 326 T HN 0.460 nan 8.240 nan 0.000 0.467 327 S N 1.351 116.759 115.700 -0.487 0.000 2.419 327 S HA -0.107 4.364 4.470 0.002 0.000 0.235 327 S C 1.991 176.511 174.600 -0.133 0.000 1.019 327 S CA 0.843 58.872 58.200 -0.285 0.000 0.982 327 S CB -0.811 62.260 63.200 -0.215 0.000 0.789 327 S HN 0.544 nan 8.310 nan 0.000 0.490 328 I N 2.177 122.679 120.570 -0.113 0.000 2.127 328 I HA -0.163 4.008 4.170 0.002 0.000 0.241 328 I C 2.988 179.074 176.117 -0.051 0.000 1.075 328 I CA 1.593 62.857 61.300 -0.061 0.000 1.334 328 I CB -0.564 37.408 38.000 -0.046 0.000 1.040 328 I HN 0.477 nan 8.210 nan 0.000 0.405 329 A N 0.079 122.864 122.820 -0.059 0.000 2.169 329 A HA 0.059 4.380 4.320 0.002 0.000 0.212 329 A C 1.852 179.411 177.584 -0.041 0.000 1.153 329 A CA 0.451 52.462 52.037 -0.043 0.000 0.756 329 A CB -0.242 18.735 19.000 -0.039 0.000 0.813 329 A HN 0.338 nan 8.150 nan 0.000 0.471 330 R N 0.618 121.083 120.500 -0.057 0.000 2.609 330 R HA 0.179 4.520 4.340 0.002 0.000 0.326 330 R C -0.600 175.681 176.300 -0.032 0.000 1.090 330 R CA 0.389 56.462 56.100 -0.045 0.000 1.072 330 R CB 0.263 30.528 30.300 -0.058 0.000 1.330 330 R HN 0.478 nan 8.270 nan 0.000 0.572 331 S N -0.130 115.555 115.700 -0.025 0.000 2.521 331 S HA 0.597 5.068 4.470 0.002 0.000 0.295 331 S C -2.627 171.970 174.600 -0.004 0.000 1.098 331 S CA -1.757 56.437 58.200 -0.010 0.000 0.999 331 S CB 2.279 65.474 63.200 -0.008 0.000 1.034 331 S HN -0.135 nan 8.310 nan 0.000 0.483 332 P HA 0.404 nan 4.420 nan 0.000 0.272 332 P C 0.339 177.642 177.300 0.005 0.000 1.230 332 P CA -0.654 62.448 63.100 0.004 0.000 0.788 332 P CB 0.531 32.236 31.700 0.008 0.000 0.949 333 R N -0.356 120.147 120.500 0.004 0.000 2.279 333 R HA 0.149 4.490 4.340 0.002 0.000 0.195 333 R C 0.421 176.726 176.300 0.007 0.000 0.905 333 R CA 0.423 56.526 56.100 0.005 0.000 1.044 333 R CB 0.109 30.411 30.300 0.002 0.000 1.056 333 R HN 0.550 nan 8.270 nan 0.000 0.535 334 Q N 0.545 120.349 119.800 0.008 0.000 2.260 334 Q HA 0.436 4.777 4.340 0.002 0.000 0.242 334 Q C -0.278 175.729 176.000 0.012 0.000 0.932 334 Q CA -0.304 55.504 55.803 0.009 0.000 0.891 334 Q CB 1.293 30.036 28.738 0.008 0.000 1.222 334 Q HN 0.073 nan 8.270 nan 0.000 0.453 335 A N 2.020 124.848 122.820 0.013 0.000 2.386 335 A HA 0.338 4.659 4.320 0.002 0.000 0.248 335 A C 0.066 177.660 177.584 0.016 0.000 1.082 335 A CA -0.447 51.600 52.037 0.016 0.000 0.789 335 A CB 0.090 19.101 19.000 0.017 0.000 1.025 335 A HN 0.680 nan 8.150 nan 0.000 0.490 336 L N 1.497 122.731 121.223 0.018 0.000 2.485 336 L HA 0.143 4.484 4.340 0.002 0.000 0.275 336 L C -0.181 176.700 176.870 0.018 0.000 1.207 336 L CA -0.343 54.507 54.840 0.017 0.000 0.855 336 L CB 0.332 42.402 42.059 0.019 0.000 1.114 336 L HN 0.387 nan 8.230 nan 0.000 0.485 337 V N 2.550 122.474 119.914 0.016 0.000 2.406 337 V HA 0.118 4.239 4.120 0.002 0.000 0.272 337 V C 0.458 176.564 176.094 0.020 0.000 1.043 337 V CA -0.232 62.078 62.300 0.017 0.000 0.915 337 V CB 1.318 33.150 31.823 0.015 0.000 0.988 337 V HN 0.788 nan 8.190 nan 0.000 0.466 338 S N 6.404 122.117 115.700 0.022 0.000 2.548 338 S HA 0.600 5.071 4.470 0.002 0.000 0.277 338 S C -0.119 174.496 174.600 0.025 0.000 1.315 338 S CA -0.284 57.931 58.200 0.026 0.000 1.050 338 S CB 0.355 63.572 63.200 0.028 0.000 0.918 338 S HN 0.678 nan 8.310 nan 0.000 0.497 339 I N 0.784 121.371 120.570 0.028 0.000 2.730 339 I HA 0.674 4.845 4.170 0.002 0.000 0.298 339 I C -2.577 173.561 176.117 0.034 0.000 1.089 339 I CA -2.673 58.644 61.300 0.028 0.000 1.041 339 I CB 1.562 39.577 38.000 0.025 0.000 1.235 339 I HN 0.332 nan 8.210 nan 0.000 0.423 340 P HA 0.210 nan 4.420 nan 0.000 0.271 340 P C -1.092 176.234 177.300 0.042 0.000 1.218 340 P CA -0.130 62.993 63.100 0.037 0.000 0.780 340 P CB 0.631 32.351 31.700 0.033 0.000 0.901 341 Q N 0.604 120.434 119.800 0.051 0.000 2.332 341 Q HA 0.387 4.728 4.340 0.002 0.000 0.263 341 Q C 0.405 176.435 176.000 0.050 0.000 0.979 341 Q CA 0.046 55.887 55.803 0.065 0.000 0.885 341 Q CB 0.679 29.473 28.738 0.093 0.000 1.218 341 Q HN 0.646 nan 8.270 nan 0.000 0.405 342 S N 1.190 116.922 115.700 0.052 0.000 2.697 342 S HA 0.366 4.837 4.470 0.002 0.000 0.289 342 S C 0.595 175.224 174.600 0.049 0.000 1.149 342 S CA -0.899 57.325 58.200 0.041 0.000 0.850 342 S CB 0.690 63.909 63.200 0.031 0.000 1.151 342 S HN 0.770 nan 8.310 nan 0.000 0.491 343 I N 1.412 122.004 120.570 0.037 0.000 2.248 343 I HA -0.177 3.994 4.170 0.002 0.000 0.248 343 I C 2.151 178.291 176.117 0.039 0.000 1.107 343 I CA 1.759 63.082 61.300 0.038 0.000 1.373 343 I CB -0.370 37.644 38.000 0.024 0.000 1.055 343 I HN 0.765 nan 8.210 nan 0.000 0.418 344 S N 0.349 116.068 115.700 0.031 0.000 2.383 344 S HA -0.206 4.265 4.470 0.002 0.000 0.229 344 S C 1.670 176.287 174.600 0.027 0.000 1.030 344 S CA 1.791 60.005 58.200 0.025 0.000 1.002 344 S CB -0.180 63.032 63.200 0.020 0.000 0.829 344 S HN 0.534 nan 8.310 nan 0.000 0.467 345 E N 0.027 120.252 120.200 0.041 0.000 2.276 345 E HA 0.028 4.379 4.350 0.002 0.000 0.193 345 E C 2.145 178.783 176.600 0.063 0.000 0.983 345 E CA 1.023 57.447 56.400 0.041 0.000 0.861 345 E CB -0.265 29.465 29.700 0.049 0.000 0.817 345 E HN 0.607 nan 8.360 nan 0.000 0.485 346 T N -1.642 112.991 114.554 0.132 0.000 3.129 346 T HA 0.044 4.395 4.350 0.002 0.000 0.251 346 T C 0.932 175.773 174.700 0.235 0.000 1.117 346 T CA 0.455 62.725 62.100 0.284 0.000 1.034 346 T CB -0.437 68.593 68.868 0.270 0.000 0.968 346 T HN 0.147 nan 8.240 nan 0.000 0.526 347 T N -1.923 112.692 114.554 0.101 0.000 2.927 347 T HA 0.795 5.146 4.350 0.002 0.000 0.286 347 T C 0.039 174.743 174.700 0.007 0.000 1.040 347 T CA -0.417 61.718 62.100 0.058 0.000 1.010 347 T CB 1.898 70.787 68.868 0.036 0.000 1.177 347 T HN 0.594 nan 8.240 nan 0.000 0.546 348 G N 0.372 109.164 108.800 -0.013 0.000 2.451 348 G HA2 0.594 4.555 3.960 0.002 0.000 0.292 348 G HA3 0.594 4.555 3.960 0.002 0.000 0.292 348 G C -3.178 171.666 174.900 -0.094 0.000 1.427 348 G CA -1.067 44.009 45.100 -0.039 0.000 0.792 348 G HN 0.791 nan 8.290 nan 0.000 0.498 349 P HA 0.218 nan 4.420 nan 0.000 0.272 349 P C -0.999 175.998 177.300 -0.505 0.000 1.223 349 P CA -0.411 62.447 63.100 -0.405 0.000 0.784 349 P CB 1.088 32.414 31.700 -0.624 0.000 0.923 350 N N 1.657 120.034 118.700 -0.538 0.000 2.407 350 N HA 0.181 4.922 4.740 0.002 0.000 0.277 350 N C -0.584 174.623 175.510 -0.506 0.000 0.995 350 N CA -0.401 52.429 53.050 -0.366 0.000 0.903 350 N CB 0.557 38.933 38.487 -0.186 0.000 1.218 350 N HN 0.140 nan 8.380 nan 0.000 0.487 351 F N 1.440 121.405 119.950 0.025 0.000 2.660 351 F HA 0.224 4.752 4.527 0.001 0.000 0.302 351 F C 2.154 177.993 175.800 0.064 0.000 1.103 351 F CA -0.250 57.784 58.000 0.057 0.000 1.340 351 F CB 0.190 39.273 39.000 0.138 0.000 1.048 351 F HN 0.433 nan 8.300 nan 0.000 0.551 352 S N -0.564 115.150 115.700 0.024 0.000 2.387 352 S HA -0.259 4.212 4.470 0.002 0.000 0.230 352 S C 1.400 175.930 174.600 -0.116 0.000 1.035 352 S CA 1.688 59.836 58.200 -0.087 0.000 1.014 352 S CB -0.529 62.481 63.200 -0.317 0.000 0.836 352 S HN 0.590 nan 8.310 nan 0.000 0.466 353 H N -0.720 118.424 119.070 0.123 0.000 2.539 353 H HA 0.327 4.884 4.556 0.002 0.000 0.269 353 H C 0.095 175.441 175.328 0.030 0.000 0.980 353 H CA -0.625 55.467 56.048 0.074 0.000 1.152 353 H CB 0.122 29.904 29.762 0.033 0.000 1.407 353 H HN 0.160 nan 8.280 nan 0.000 0.564 354 L N 1.685 122.950 121.223 0.069 0.000 2.453 354 L HA 0.173 4.514 4.340 0.002 0.000 0.272 354 L C 0.933 177.580 176.870 -0.371 0.000 1.182 354 L CA 0.087 54.802 54.840 -0.209 0.000 0.858 354 L CB 0.611 42.458 42.059 -0.354 0.000 1.120 354 L HN 0.162 nan 8.230 nan 0.000 0.474 355 G N 5.237 113.875 108.800 -0.270 0.000 2.519 355 G HA2 0.287 4.248 3.960 0.002 0.000 0.306 355 G HA3 0.287 4.248 3.960 0.002 0.000 0.306 355 G C -0.581 174.188 174.900 -0.219 0.000 0.965 355 G CA -0.405 44.608 45.100 -0.145 0.000 1.291 355 G HN 0.437 nan 8.290 nan 0.000 0.450 356 F N 1.662 121.639 119.950 0.046 0.000 2.412 356 F HA 0.455 4.983 4.527 0.002 0.000 0.348 356 F C 1.326 177.143 175.800 0.029 0.000 1.102 356 F CA -0.367 57.658 58.000 0.041 0.000 1.196 356 F CB 1.286 40.311 39.000 0.042 0.000 1.144 356 F HN 0.468 nan 8.300 nan 0.000 0.541 357 G N 0.865 109.790 108.800 0.209 0.000 2.569 357 G HA2 0.376 4.337 3.960 0.002 0.000 0.249 357 G HA3 0.376 4.337 3.960 0.002 0.000 0.249 357 G C 0.811 175.774 174.900 0.105 0.000 1.216 357 G CA -0.188 44.978 45.100 0.111 0.000 0.845 357 G HN 0.923 nan 8.290 nan 0.000 0.568 358 A N 0.344 123.141 122.820 -0.038 0.000 1.948 358 A HA -0.106 4.215 4.320 0.002 0.000 0.220 358 A C 1.535 179.041 177.584 -0.130 0.000 1.177 358 A CA 1.476 53.409 52.037 -0.174 0.000 0.636 358 A CB -0.357 18.379 19.000 -0.440 0.000 0.815 358 A HN 0.662 nan 8.150 nan 0.000 0.449 359 H N -1.137 118.044 119.070 0.186 0.000 2.475 359 H HA 0.161 4.718 4.556 0.001 0.000 0.276 359 H C 0.187 175.624 175.328 0.181 0.000 1.126 359 H CA -0.148 55.993 56.048 0.154 0.000 1.023 359 H CB 0.024 29.827 29.762 0.069 0.000 1.669 359 H HN 0.403 nan 8.280 nan 0.000 0.573 360 D N 0.428 121.047 120.400 0.364 0.000 2.182 360 D HA -0.152 4.489 4.640 0.002 0.000 0.201 360 D C 1.768 178.298 176.300 0.383 0.000 0.986 360 D CA 1.383 55.586 54.000 0.338 0.000 0.847 360 D CB -0.075 40.944 40.800 0.365 0.000 0.942 360 D HN 0.767 nan 8.370 nan 0.000 0.467 361 H N -2.515 116.703 119.070 0.245 0.000 2.549 361 H HA 0.274 4.830 4.556 0.001 0.000 0.279 361 H C -0.381 175.153 175.328 0.344 0.000 1.018 361 H CA -0.379 55.879 56.048 0.350 0.000 1.175 361 H CB 0.336 30.150 29.762 0.087 0.000 1.485 361 H HN -0.208 nan 8.280 nan 0.000 0.543 362 D N 1.070 121.334 120.400 -0.227 0.000 2.438 362 D HA 0.088 4.728 4.640 0.002 0.000 0.257 362 D C 0.487 176.778 176.300 -0.014 0.000 1.148 362 D CA -0.607 53.279 54.000 -0.190 0.000 0.902 362 D CB 0.945 41.559 40.800 -0.311 0.000 1.062 362 D HN 0.199 nan 8.370 nan 0.000 0.518 363 L N 2.943 124.191 121.223 0.042 0.000 2.353 363 L HA -0.070 4.271 4.340 0.002 0.000 0.220 363 L C 1.992 178.910 176.870 0.080 0.000 1.133 363 L CA 0.669 55.520 54.840 0.018 0.000 0.798 363 L CB -0.305 41.765 42.059 0.018 0.000 0.922 363 L HN 0.442 nan 8.230 nan 0.000 0.445 364 L N -1.433 119.841 121.223 0.085 0.000 2.240 364 L HA -0.054 4.287 4.340 0.002 0.000 0.211 364 L C 1.796 178.681 176.870 0.026 0.000 1.106 364 L CA 1.615 56.508 54.840 0.087 0.000 0.793 364 L CB -0.244 41.849 42.059 0.056 0.000 0.927 364 L HN 0.218 nan 8.230 nan 0.000 0.446 365 L N -1.247 119.945 121.223 -0.052 0.000 2.920 365 L HA 0.179 4.520 4.340 0.002 0.000 0.257 365 L C 1.183 178.027 176.870 -0.043 0.000 1.150 365 L CA -0.017 54.744 54.840 -0.131 0.000 0.959 365 L CB -0.190 41.600 42.059 -0.449 0.000 1.321 365 L HN 0.231 nan 8.230 nan 0.000 0.555 366 N N 0.321 119.046 118.700 0.041 0.000 2.449 366 N HA -0.024 4.717 4.740 0.002 0.000 0.191 366 N C -0.076 175.521 175.510 0.145 0.000 1.161 366 N CA 0.258 53.379 53.050 0.118 0.000 0.863 366 N CB 0.060 38.632 38.487 0.141 0.000 0.980 366 N HN 0.263 nan 8.380 nan 0.000 0.458 372 L N 1.896 123.147 121.223 0.047 0.000 2.322 372 L HA 0.662 5.003 4.340 0.002 0.000 0.279 372 L C -1.704 175.208 176.870 0.070 0.000 1.036 372 L CA -2.213 52.660 54.840 0.055 0.000 0.807 372 L CB 1.282 43.360 42.059 0.031 0.000 1.226 372 L HN 0.368 nan 8.230 nan 0.000 0.433 373 P HA 0.180 nan 4.420 nan 0.000 0.272 373 P C -0.600 176.705 177.300 0.008 0.000 1.230 373 P CA -0.089 63.066 63.100 0.093 0.000 0.788 373 P CB 0.700 32.507 31.700 0.177 0.000 0.949 374 I N 0.471 121.020 120.570 -0.036 0.000 2.353 374 I HA 0.634 4.805 4.170 0.002 0.000 0.293 374 I C 0.965 177.012 176.117 -0.117 0.000 0.992 374 I CA 0.333 61.598 61.300 -0.059 0.000 1.268 374 I CB 1.014 38.987 38.000 -0.045 0.000 1.387 374 I HN 0.638 nan 8.210 nan 0.000 0.478 375 G N 4.528 113.268 108.800 -0.100 0.000 2.359 375 G HA2 0.006 3.967 3.960 0.002 0.000 0.314 375 G HA3 0.006 3.967 3.960 0.002 0.000 0.314 375 G C -1.441 173.399 174.900 -0.099 0.000 1.364 375 G CA -1.008 44.012 45.100 -0.134 0.000 0.978 375 G HN 0.557 nan 8.290 nan 0.000 0.615 376 E N 0.762 120.897 120.200 -0.110 0.000 2.217 376 E HA 0.302 4.652 4.350 0.002 0.000 0.279 376 E C 0.457 177.033 176.600 -0.040 0.000 1.068 376 E CA -0.124 56.236 56.400 -0.067 0.000 0.882 376 E CB 0.800 30.453 29.700 -0.079 0.000 1.039 376 E HN 0.377 nan 8.360 nan 0.000 0.418 377 R N 3.479 123.976 120.500 -0.005 0.000 2.449 377 R HA 0.270 4.611 4.340 0.002 0.000 0.296 377 R C 0.206 176.546 176.300 0.068 0.000 1.047 377 R CA 0.233 56.350 56.100 0.029 0.000 1.018 377 R CB -0.027 30.290 30.300 0.029 0.000 0.962 377 R HN 0.551 nan 8.270 nan 0.000 0.428 378 I N -0.613 120.020 120.570 0.106 0.000 2.913 378 I HA 0.494 4.665 4.170 0.002 0.000 0.302 378 I C -0.895 175.344 176.117 0.203 0.000 1.246 378 I CA -1.207 60.200 61.300 0.179 0.000 1.010 378 I CB 2.053 40.217 38.000 0.272 0.000 1.259 378 I HN 0.392 nan 8.210 nan 0.000 0.434 379 I N 4.408 125.111 120.570 0.221 0.000 2.412 379 I HA 0.492 4.663 4.170 0.002 0.000 0.296 379 I C -0.670 175.634 176.117 0.312 0.000 0.987 379 I CA -1.032 60.406 61.300 0.230 0.000 1.180 379 I CB 2.041 40.134 38.000 0.155 0.000 1.340 379 I HN 0.320 nan 8.210 nan 0.000 0.455 380 V N 5.863 126.004 119.914 0.379 0.000 2.378 380 V HA 0.806 4.927 4.120 0.002 0.000 0.288 380 V C -0.021 176.323 176.094 0.416 0.000 1.016 380 V CA -0.373 62.205 62.300 0.463 0.000 0.840 380 V CB 1.171 33.337 31.823 0.572 0.000 0.994 380 V HN 0.841 nan 8.190 nan 0.000 0.431 381 A N 3.463 126.404 122.820 0.202 0.000 2.515 381 A HA 1.082 5.403 4.320 0.002 0.000 0.296 381 A C -0.058 177.372 177.584 -0.258 0.000 1.094 381 A CA -0.065 51.868 52.037 -0.173 0.000 0.718 381 A CB 2.266 21.221 19.000 -0.075 0.000 1.307 381 A HN 1.525 nan 8.150 nan 0.000 0.408 382 G N -0.256 108.137 108.800 -0.678 0.000 2.321 382 G HA2 0.533 4.494 3.960 0.002 0.000 0.296 382 G HA3 0.533 4.494 3.960 0.002 0.000 0.296 382 G C -1.633 173.094 174.900 -0.288 0.000 1.287 382 G CA -0.722 44.210 45.100 -0.279 0.000 0.846 382 G HN 0.762 nan 8.290 nan 0.000 0.508 383 R N -0.746 119.661 120.500 -0.155 0.000 2.686 383 R HA 0.671 5.011 4.340 0.002 0.000 0.286 383 R C -1.203 175.041 176.300 -0.094 0.000 0.969 383 R CA -0.599 55.310 56.100 -0.319 0.000 0.898 383 R CB 2.298 32.272 30.300 -0.545 0.000 1.183 383 R HN 0.389 nan 8.270 nan 0.000 0.456 384 V N 5.060 124.940 119.914 -0.057 0.000 2.370 384 V HA 0.409 4.530 4.120 0.002 0.000 0.279 384 V C 0.052 176.111 176.094 -0.060 0.000 1.029 384 V CA -0.546 61.742 62.300 -0.021 0.000 0.870 384 V CB 1.232 33.081 31.823 0.043 0.000 0.984 384 V HN 0.589 nan 8.190 nan 0.000 0.451 385 V N 1.630 121.512 119.914 -0.053 0.000 3.102 385 V HA 0.857 4.978 4.120 0.002 0.000 0.312 385 V C -0.761 175.335 176.094 0.003 0.000 1.135 385 V CA -0.809 61.472 62.300 -0.030 0.000 1.022 385 V CB 2.311 34.105 31.823 -0.049 0.000 1.056 385 V HN 0.803 nan 8.190 nan 0.000 0.436 386 D N 0.790 121.213 120.400 0.039 0.000 2.437 386 D HA 0.288 4.929 4.640 0.002 0.000 0.259 386 D C 0.749 177.052 176.300 0.006 0.000 1.118 386 D CA -0.409 53.631 54.000 0.066 0.000 1.017 386 D CB 1.261 42.155 40.800 0.155 0.000 1.120 386 D HN 0.636 nan 8.370 nan 0.000 0.541 387 Q N -1.063 118.698 119.800 -0.065 0.000 2.297 387 Q HA -0.167 4.174 4.340 0.002 0.000 0.208 387 Q C 0.971 176.805 176.000 -0.276 0.000 0.981 387 Q CA 1.279 56.953 55.803 -0.215 0.000 0.876 387 Q CB -0.316 28.222 28.738 -0.333 0.000 0.921 387 Q HN 0.540 nan 8.270 nan 0.000 0.446 388 Y N -0.982 119.310 120.300 -0.013 0.000 2.546 388 Y HA 0.134 4.685 4.550 0.002 0.000 0.287 388 Y C 1.655 177.544 175.900 -0.018 0.000 1.158 388 Y CA 0.647 58.737 58.100 -0.017 0.000 1.307 388 Y CB 0.501 38.953 38.460 -0.013 0.000 1.036 388 Y HN 0.203 nan 8.280 nan 0.000 0.532 389 G N 0.366 109.216 108.800 0.084 0.000 2.175 389 G HA2 -0.297 3.664 3.960 0.002 0.000 0.244 389 G HA3 -0.297 3.664 3.960 0.002 0.000 0.244 389 G C 0.284 175.211 174.900 0.045 0.000 0.982 389 G CA 0.008 45.133 45.100 0.041 0.000 0.641 389 G HN 0.333 nan 8.290 nan 0.000 0.527 390 K N 1.243 121.690 120.400 0.078 0.000 2.276 390 K HA 0.497 4.818 4.320 0.002 0.000 0.283 390 K C -2.378 174.239 176.600 0.030 0.000 1.044 390 K CA -1.742 54.577 56.287 0.054 0.000 0.944 390 K CB 1.020 33.563 32.500 0.071 0.000 1.012 390 K HN 0.038 nan 8.250 nan 0.000 0.472 391 P HA -0.041 nan 4.420 nan 0.000 0.269 391 P C -1.190 176.115 177.300 0.008 0.000 1.215 391 P CA -0.385 62.701 63.100 -0.023 0.000 0.780 391 P CB 0.736 32.418 31.700 -0.029 0.000 0.898 392 V N 4.636 124.552 119.914 0.003 0.000 2.266 392 V HA 0.279 4.400 4.120 0.002 0.000 0.271 392 V C -1.970 174.146 176.094 0.037 0.000 1.032 392 V CA -1.789 60.533 62.300 0.037 0.000 0.806 392 V CB 0.882 32.737 31.823 0.052 0.000 1.052 392 V HN 0.560 nan 8.190 nan 0.000 0.449 393 P HA 0.257 nan 4.420 nan 0.000 0.277 393 P C -0.080 177.250 177.300 0.049 0.000 1.240 393 P CA -0.284 62.840 63.100 0.040 0.000 0.798 393 P CB 0.456 32.177 31.700 0.035 0.000 0.979 394 N N -2.257 116.472 118.700 0.048 0.000 2.714 394 N HA -0.158 4.583 4.740 0.002 0.000 0.252 394 N C -0.331 175.237 175.510 0.097 0.000 1.014 394 N CA 0.917 54.001 53.050 0.057 0.000 0.735 394 N CB -1.499 37.011 38.487 0.038 0.000 0.924 394 N HN 0.452 nan 8.380 nan 0.000 0.540 395 T N 0.175 114.792 114.554 0.106 0.000 2.925 395 T HA 0.551 4.902 4.350 0.002 0.000 0.285 395 T C -0.492 174.307 174.700 0.165 0.000 1.021 395 T CA -0.736 61.453 62.100 0.150 0.000 1.042 395 T CB 1.049 69.988 68.868 0.118 0.000 1.037 395 T HN 0.206 nan 8.240 nan 0.000 0.481 396 L N 5.422 126.783 121.223 0.229 0.000 2.281 396 L HA 0.555 4.896 4.340 0.002 0.000 0.285 396 L C -0.957 175.988 176.870 0.126 0.000 1.074 396 L CA 0.047 54.988 54.840 0.169 0.000 0.817 396 L CB 0.552 42.651 42.059 0.067 0.000 1.168 396 L HN 0.365 nan 8.230 nan 0.000 0.434 397 V N 5.540 125.533 119.914 0.132 0.000 2.378 397 V HA 0.461 4.582 4.120 0.002 0.000 0.288 397 V C -0.214 176.030 176.094 0.249 0.000 1.016 397 V CA -0.641 61.763 62.300 0.173 0.000 0.840 397 V CB 1.348 33.232 31.823 0.103 0.000 0.994 397 V HN 0.754 nan 8.190 nan 0.000 0.431 398 E N 5.018 125.304 120.200 0.142 0.000 2.212 398 E HA 0.825 5.176 4.350 0.002 0.000 0.268 398 E C -0.700 175.828 176.600 -0.119 0.000 0.902 398 E CA -0.765 55.680 56.400 0.075 0.000 0.779 398 E CB 2.394 32.152 29.700 0.096 0.000 1.172 398 E HN 0.746 nan 8.360 nan 0.000 0.409 399 M N 0.534 119.977 119.600 -0.263 0.000 2.569 399 M HA 0.757 5.238 4.480 0.002 0.000 0.279 399 M C -1.877 174.392 176.300 -0.051 0.000 1.253 399 M CA -0.710 54.276 55.300 -0.523 0.000 0.867 399 M CB 1.404 33.155 32.600 -1.415 0.000 1.727 399 M HN 0.574 nan 8.290 nan 0.000 0.467 400 W N 0.576 121.711 121.300 -0.275 0.000 3.137 400 W HA 0.846 5.508 4.660 0.002 0.000 0.324 400 W C -1.878 174.668 176.519 0.045 0.000 1.253 400 W CA -0.397 56.886 57.345 -0.103 0.000 1.183 400 W CB 0.876 30.298 29.460 -0.064 0.000 1.424 400 W HN 1.197 nan 8.180 nan 0.000 0.566 401 Q N 1.415 121.346 119.800 0.218 0.000 2.841 401 Q HA 0.757 5.098 4.340 0.002 0.000 0.309 401 Q C -1.391 174.587 176.000 -0.037 0.000 0.868 401 Q CA -1.131 54.719 55.803 0.078 0.000 0.760 401 Q CB 1.320 30.024 28.738 -0.057 0.000 1.454 401 Q HN 0.985 nan 8.270 nan 0.000 0.449 402 A N 0.892 123.359 122.820 -0.588 0.000 2.240 402 A HA 0.614 4.934 4.320 0.002 0.000 0.292 402 A C -0.201 177.192 177.584 -0.317 0.000 1.121 402 A CA 0.008 51.568 52.037 -0.795 0.000 0.851 402 A CB 0.065 18.373 19.000 -1.153 0.000 1.167 402 A HN 0.826 nan 8.150 nan 0.000 0.503 403 N N -1.113 117.397 118.700 -0.316 0.000 2.431 403 N HA 0.413 5.154 4.740 0.002 0.000 0.289 403 N C 0.911 176.187 175.510 -0.389 0.000 1.277 403 N CA 0.236 52.995 53.050 -0.485 0.000 0.972 403 N CB 0.047 38.354 38.487 -0.300 0.000 1.143 403 N HN 0.603 nan 8.380 nan 0.000 0.578 404 A N -1.143 121.446 122.820 -0.385 0.000 1.978 404 A HA 0.032 4.352 4.320 0.002 0.000 0.220 404 A C 1.826 179.331 177.584 -0.132 0.000 1.170 404 A CA 1.796 53.681 52.037 -0.253 0.000 0.636 404 A CB -1.517 17.344 19.000 -0.230 0.000 0.810 404 A HN 0.816 nan 8.150 nan 0.000 0.448 405 G N -2.278 106.474 108.800 -0.081 0.000 3.042 405 G HA2 0.381 4.342 3.960 0.002 0.000 0.212 405 G HA3 0.381 4.342 3.960 0.002 0.000 0.212 405 G C 1.071 176.074 174.900 0.171 0.000 1.166 405 G CA 0.482 45.601 45.100 0.032 0.000 0.767 405 G HN 1.636 nan 8.290 nan 0.000 0.546 406 G N -0.438 108.401 108.800 0.064 0.000 2.137 406 G HA2 -0.245 3.716 3.960 0.002 0.000 0.237 406 G HA3 -0.245 3.716 3.960 0.002 0.000 0.237 406 G C 0.288 175.207 174.900 0.032 0.000 1.002 406 G CA 0.209 45.374 45.100 0.110 0.000 0.702 406 G HN 0.693 nan 8.290 nan 0.000 0.515 407 R N -0.079 120.413 120.500 -0.014 0.000 2.346 407 R HA 0.678 5.019 4.340 0.002 0.000 0.311 407 R C -0.489 175.741 176.300 -0.116 0.000 0.983 407 R CA -0.994 55.116 56.100 0.016 0.000 0.880 407 R CB 0.207 30.529 30.300 0.037 0.000 1.100 407 R HN 0.166 nan 8.270 nan 0.000 0.453 408 Y N 2.309 122.582 120.300 -0.046 0.000 2.352 408 Y HA 0.372 4.922 4.550 0.001 0.000 0.326 408 Y C 0.798 176.710 175.900 0.021 0.000 1.166 408 Y CA -0.452 57.635 58.100 -0.022 0.000 1.182 408 Y CB 1.345 39.771 38.460 -0.056 0.000 1.216 408 Y HN 0.409 nan 8.280 nan 0.000 0.474 409 R N 3.724 124.341 120.500 0.195 0.000 3.235 409 R HA 0.147 4.488 4.340 0.002 0.000 0.232 409 R C -1.376 174.997 176.300 0.121 0.000 1.475 409 R CA 0.026 56.174 56.100 0.080 0.000 1.405 409 R CB -0.473 29.780 30.300 -0.079 0.000 1.266 409 R HN 0.680 nan 8.270 nan 0.000 0.650 410 H N 2.726 121.816 119.070 0.033 0.000 3.029 410 H HA 0.091 4.648 4.556 0.002 0.000 0.358 410 H C 0.094 175.422 175.328 0.001 0.000 1.129 410 H CA -0.685 55.358 56.048 -0.009 0.000 1.230 410 H CB 1.563 31.296 29.762 -0.050 0.000 1.827 410 H HN 0.449 nan 8.280 nan 0.000 0.530 411 K N 2.887 123.376 120.400 0.149 0.000 2.089 411 K HA -0.198 4.123 4.320 0.002 0.000 0.210 411 K C 0.602 177.338 176.600 0.227 0.000 1.048 411 K CA 2.017 58.391 56.287 0.145 0.000 0.926 411 K CB -0.165 32.351 32.500 0.028 0.000 0.714 411 K HN 0.488 nan 8.250 nan 0.000 0.448 412 N N 1.146 120.092 118.700 0.409 0.000 2.550 412 N HA -0.084 4.657 4.740 0.002 0.000 0.186 412 N C -0.260 175.267 175.510 0.028 0.000 1.110 412 N CA 0.161 53.280 53.050 0.114 0.000 0.912 412 N CB 0.011 38.490 38.487 -0.015 0.000 0.968 412 N HN 0.234 nan 8.380 nan 0.000 0.448 413 D N 0.540 120.977 120.400 0.062 0.000 2.339 413 D HA 0.117 4.758 4.640 0.002 0.000 0.241 413 D C 0.371 176.733 176.300 0.103 0.000 1.183 413 D CA -0.242 53.800 54.000 0.070 0.000 0.859 413 D CB 0.572 41.436 40.800 0.106 0.000 1.067 413 D HN -0.117 nan 8.370 nan 0.000 0.484 414 R N 2.986 123.553 120.500 0.111 0.000 2.432 414 R HA 0.056 4.397 4.340 0.002 0.000 0.260 414 R C -0.157 176.235 176.300 0.154 0.000 0.935 414 R CA -0.576 55.588 56.100 0.107 0.000 1.080 414 R CB -1.140 29.210 30.300 0.082 0.000 1.155 414 R HN 0.473 nan 8.270 nan 0.000 0.531 415 Y N 3.061 123.389 120.300 0.047 0.000 2.712 415 Y HA -0.111 4.440 4.550 0.002 0.000 0.333 415 Y C 1.732 177.662 175.900 0.049 0.000 1.225 415 Y CA -0.414 57.719 58.100 0.055 0.000 1.499 415 Y CB 0.778 39.283 38.460 0.076 0.000 1.288 415 Y HN 0.058 nan 8.280 nan 0.000 0.575 416 L N 3.876 124.895 121.223 -0.341 0.000 2.362 416 L HA 0.157 4.498 4.340 0.002 0.000 0.219 416 L C 0.825 177.405 176.870 -0.484 0.000 1.134 416 L CA 1.032 55.665 54.840 -0.344 0.000 0.807 416 L CB -1.253 40.705 42.059 -0.170 0.000 0.927 416 L HN 0.686 nan 8.230 nan 0.000 0.447 417 A N 2.459 124.710 122.820 -0.948 0.000 2.498 417 A HA 0.412 4.732 4.320 0.002 0.000 0.239 417 A C -2.066 175.385 177.584 -0.221 0.000 1.068 417 A CA -0.906 50.839 52.037 -0.485 0.000 0.766 417 A CB -0.633 18.132 19.000 -0.392 0.000 1.003 417 A HN 0.322 nan 8.150 nan 0.000 0.497 418 P HA 0.310 nan 4.420 nan 0.000 0.274 418 P C -0.507 176.773 177.300 -0.033 0.000 1.246 418 P CA -0.301 62.762 63.100 -0.062 0.000 0.795 418 P CB 0.626 32.300 31.700 -0.045 0.000 1.006 419 L N 0.939 122.159 121.223 -0.005 0.000 2.418 419 L HA 0.258 4.599 4.340 0.002 0.000 0.265 419 L C 0.968 177.853 176.870 0.025 0.000 1.143 419 L CA -0.152 54.697 54.840 0.016 0.000 0.809 419 L CB 0.199 42.279 42.059 0.035 0.000 1.124 419 L HN 0.363 nan 8.230 nan 0.000 0.456 420 D N 3.167 123.592 120.400 0.042 0.000 2.329 420 D HA 0.186 4.827 4.640 0.002 0.000 0.232 420 D C -1.635 174.743 176.300 0.131 0.000 1.088 420 D CA -2.092 51.948 54.000 0.067 0.000 0.835 420 D CB 1.766 42.596 40.800 0.050 0.000 1.078 420 D HN 0.192 nan 8.370 nan 0.000 0.495 421 P HA -0.118 nan 4.420 nan 0.000 0.221 421 P C 0.048 177.537 177.300 0.314 0.000 1.145 421 P CA 0.952 64.174 63.100 0.202 0.000 0.795 421 P CB 0.310 32.084 31.700 0.124 0.000 0.775 422 N N -1.931 116.933 118.700 0.274 0.000 2.251 422 N HA 0.160 4.901 4.740 0.002 0.000 0.217 422 N C -0.599 175.156 175.510 0.408 0.000 1.124 422 N CA -0.284 52.962 53.050 0.325 0.000 0.843 422 N CB -0.030 38.568 38.487 0.184 0.000 1.024 422 N HN 0.070 nan 8.380 nan 0.000 0.501 423 F N -0.503 119.509 119.950 0.103 0.000 2.539 423 F HA 0.549 5.077 4.527 0.002 0.000 0.318 423 F C 0.916 176.298 175.800 -0.696 0.000 1.135 423 F CA -0.937 56.977 58.000 -0.145 0.000 0.915 423 F CB 1.424 40.352 39.000 -0.121 0.000 1.176 423 F HN -0.093 nan 8.300 nan 0.000 0.440 424 G N 1.879 109.852 108.800 -1.379 0.000 2.599 424 G HA2 0.366 4.327 3.960 0.002 0.000 0.210 424 G HA3 0.366 4.327 3.960 0.002 0.000 0.210 424 G C 1.004 175.351 174.900 -0.923 0.000 1.177 424 G CA 0.330 44.603 45.100 -1.379 0.000 0.835 424 G HN 1.710 nan 8.290 nan 0.000 0.575 425 G N -1.518 106.577 108.800 -1.175 0.000 2.148 425 G HA2 -0.060 3.901 3.960 0.002 0.000 0.203 425 G HA3 -0.060 3.901 3.960 0.002 0.000 0.203 425 G C -0.140 174.658 174.900 -0.171 0.000 0.993 425 G CA 0.055 44.839 45.100 -0.526 0.000 0.661 425 G HN 1.057 nan 8.290 nan 0.000 0.518 426 V N -0.258 119.530 119.914 -0.210 0.000 2.656 426 V HA 0.958 5.079 4.120 0.002 0.000 0.307 426 V C 0.578 176.632 176.094 -0.066 0.000 1.051 426 V CA -0.111 62.146 62.300 -0.071 0.000 0.893 426 V CB 1.821 33.618 31.823 -0.042 0.000 0.999 426 V HN 1.137 nan 8.190 nan 0.000 0.426 427 G N 3.316 112.073 108.800 -0.071 0.000 2.696 427 G HA2 0.825 4.786 3.960 0.002 0.000 0.295 427 G HA3 0.825 4.786 3.960 0.002 0.000 0.295 427 G C -1.298 173.676 174.900 0.122 0.000 1.398 427 G CA -1.003 44.112 45.100 0.025 0.000 0.920 427 G HN 0.902 nan 8.290 nan 0.000 0.492 428 R N -1.149 119.606 120.500 0.426 0.000 2.651 428 R HA 0.781 5.122 4.340 0.002 0.000 0.278 428 R C -1.583 174.975 176.300 0.430 0.000 1.010 428 R CA -0.838 55.524 56.100 0.436 0.000 0.896 428 R CB 1.530 32.032 30.300 0.336 0.000 1.211 428 R HN 0.749 nan 8.270 nan 0.000 0.456 429 C N 3.210 122.642 119.300 0.220 0.000 2.782 429 C HA 0.575 5.036 4.460 0.002 0.000 0.328 429 C C -1.334 173.534 174.990 -0.205 0.000 1.145 429 C CA -0.755 58.160 59.018 -0.172 0.000 1.358 429 C CB 1.558 29.035 27.740 -0.438 0.000 1.841 429 C HN 0.920 nan 8.230 nan 0.000 0.477 430 L N 5.608 126.572 121.223 -0.431 0.000 2.275 430 L HA 0.575 4.916 4.340 0.002 0.000 0.288 430 L C 1.043 177.849 176.870 -0.105 0.000 1.046 430 L CA 0.603 55.310 54.840 -0.221 0.000 0.805 430 L CB 1.732 43.597 42.059 -0.322 0.000 1.193 430 L HN 0.936 nan 8.230 nan 0.000 0.426 431 T N 0.434 114.994 114.554 0.011 0.000 2.932 431 T HA 0.217 4.568 4.350 0.002 0.000 0.312 431 T C 0.114 174.831 174.700 0.029 0.000 1.071 431 T CA -0.584 61.550 62.100 0.056 0.000 1.128 431 T CB 0.380 69.304 68.868 0.094 0.000 0.984 431 T HN 0.681 nan 8.240 nan 0.000 0.549 432 D N 1.192 121.624 120.400 0.053 0.000 2.440 432 D HA 0.172 4.813 4.640 0.002 0.000 0.269 432 D C 1.396 177.733 176.300 0.062 0.000 1.249 432 D CA -0.543 53.486 54.000 0.048 0.000 1.055 432 D CB -0.178 40.658 40.800 0.060 0.000 1.104 432 D HN 0.433 nan 8.370 nan 0.000 0.561 433 S N -1.051 114.686 115.700 0.060 0.000 2.419 433 S HA -0.149 4.322 4.470 0.002 0.000 0.235 433 S C 0.883 175.524 174.600 0.069 0.000 1.019 433 S CA 1.153 59.386 58.200 0.055 0.000 0.982 433 S CB -0.284 62.945 63.200 0.048 0.000 0.789 433 S HN 0.518 nan 8.310 nan 0.000 0.490 434 D N 0.488 120.961 120.400 0.121 0.000 2.340 434 D HA 0.257 4.897 4.640 0.002 0.000 0.217 434 D C 1.307 177.579 176.300 -0.046 0.000 1.081 434 D CA 0.550 54.630 54.000 0.133 0.000 0.842 434 D CB 0.328 41.344 40.800 0.360 0.000 0.934 434 D HN 0.509 nan 8.370 nan 0.000 0.511 435 G N 1.023 109.804 108.800 -0.031 0.000 2.148 435 G HA2 -0.301 3.660 3.960 0.002 0.000 0.254 435 G HA3 -0.301 3.660 3.960 0.002 0.000 0.254 435 G C -0.074 174.721 174.900 -0.174 0.000 0.981 435 G CA -0.136 44.903 45.100 -0.102 0.000 0.670 435 G HN 0.303 nan 8.290 nan 0.000 0.528 436 Y N 0.048 120.366 120.300 0.031 0.000 2.299 436 Y HA 0.586 5.137 4.550 0.001 0.000 0.326 436 Y C 0.682 176.591 175.900 0.016 0.000 1.164 436 Y CA -0.235 57.856 58.100 -0.015 0.000 1.234 436 Y CB 0.726 39.144 38.460 -0.071 0.000 1.219 436 Y HN 0.437 nan 8.280 nan 0.000 0.497 437 Y N -0.764 119.607 120.300 0.118 0.000 2.609 437 Y HA 0.851 5.401 4.550 0.001 0.000 0.342 437 Y C -0.932 174.953 175.900 -0.026 0.000 1.058 437 Y CA -1.504 56.571 58.100 -0.042 0.000 1.055 437 Y CB 1.776 40.197 38.460 -0.064 0.000 1.292 437 Y HN 0.485 nan 8.280 nan 0.000 0.476 438 S N 1.097 116.712 115.700 -0.142 0.000 2.543 438 S HA 0.798 5.269 4.470 0.002 0.000 0.274 438 S C -1.996 172.521 174.600 -0.139 0.000 1.149 438 S CA -0.719 57.431 58.200 -0.083 0.000 0.866 438 S CB 1.107 64.297 63.200 -0.017 0.000 1.111 438 S HN 0.646 nan 8.310 nan 0.000 0.457 439 F N 0.750 120.908 119.950 0.347 0.000 2.599 439 F HA 0.713 5.241 4.527 0.001 0.000 0.311 439 F C 0.282 176.193 175.800 0.186 0.000 1.076 439 F CA -0.745 57.420 58.000 0.275 0.000 0.937 439 F CB 2.168 41.325 39.000 0.262 0.000 1.282 439 F HN 0.702 nan 8.300 nan 0.000 0.460 440 R N 1.175 121.857 120.500 0.303 0.000 2.534 440 R HA 0.749 5.090 4.340 0.002 0.000 0.301 440 R C -1.065 175.348 176.300 0.190 0.000 0.961 440 R CA -0.035 56.179 56.100 0.190 0.000 0.871 440 R CB 2.102 32.456 30.300 0.090 0.000 1.170 440 R HN 0.909 nan 8.270 nan 0.000 0.446 441 T N 2.932 117.601 114.554 0.192 0.000 2.649 441 T HA 0.457 4.808 4.350 0.002 0.000 0.305 441 T C -1.403 173.375 174.700 0.131 0.000 1.409 441 T CA -0.617 61.610 62.100 0.212 0.000 1.021 441 T CB 0.771 69.772 68.868 0.221 0.000 1.726 441 T HN 0.576 nan 8.240 nan 0.000 0.475 442 I N -0.019 120.586 120.570 0.059 0.000 2.603 442 I HA 0.703 4.874 4.170 0.002 0.000 0.300 442 I C -0.320 175.696 176.117 -0.168 0.000 1.017 442 I CA -1.144 60.089 61.300 -0.112 0.000 1.098 442 I CB 1.718 39.559 38.000 -0.266 0.000 1.279 442 I HN 0.542 nan 8.210 nan 0.000 0.437 443 K N 6.140 126.412 120.400 -0.212 0.000 2.412 443 K HA 0.311 4.632 4.320 0.002 0.000 0.284 443 K C -2.265 174.115 176.600 -0.366 0.000 1.046 443 K CA -1.295 54.765 56.287 -0.377 0.000 0.999 443 K CB 0.484 32.680 32.500 -0.507 0.000 0.941 443 K HN 0.457 nan 8.250 nan 0.000 0.474 444 P HA 0.093 nan 4.420 nan 0.000 0.274 444 P C -0.315 176.852 177.300 -0.222 0.000 1.231 444 P CA -0.367 62.568 63.100 -0.274 0.000 0.790 444 P CB 1.060 32.626 31.700 -0.224 0.000 0.951 445 G N 1.785 110.501 108.800 -0.140 0.000 2.437 445 G HA2 0.539 4.500 3.960 0.002 0.000 0.319 445 G HA3 0.539 4.500 3.960 0.002 0.000 0.319 445 G C -2.608 172.361 174.900 0.116 0.000 1.158 445 G CA -1.565 43.518 45.100 -0.029 0.000 0.899 445 G HN 0.333 nan 8.290 nan 0.000 0.502 446 P HA 0.270 nan 4.420 nan 0.000 0.272 446 P C -1.287 176.244 177.300 0.385 0.000 1.240 446 P CA 0.011 63.235 63.100 0.208 0.000 0.791 446 P CB 0.446 32.233 31.700 0.143 0.000 0.978 447 Y N -2.817 117.658 120.300 0.292 0.000 2.519 447 Y HA 0.618 5.170 4.550 0.002 0.000 0.336 447 Y C -3.165 172.663 175.900 -0.118 0.000 1.089 447 Y CA -3.246 54.878 58.100 0.039 0.000 1.025 447 Y CB 0.674 39.032 38.460 -0.169 0.000 1.318 447 Y HN 0.172 nan 8.280 nan 0.000 0.452 448 P HA 0.174 nan 4.420 nan 0.000 0.275 448 P C -1.077 176.113 177.300 -0.183 0.000 1.228 448 P CA 0.295 62.769 63.100 -1.043 0.000 0.786 448 P CB 1.080 31.839 31.700 -1.568 0.000 0.927 449 W N 1.784 122.828 121.300 -0.427 0.000 3.167 449 W HA 0.413 5.074 4.660 0.001 0.000 0.324 449 W C -1.021 175.408 176.519 -0.150 0.000 1.230 449 W CA -1.248 56.000 57.345 -0.162 0.000 1.184 449 W CB 0.553 29.987 29.460 -0.044 0.000 1.414 449 W HN 0.229 nan 8.180 nan 0.000 0.551 450 R N 3.055 123.476 120.500 -0.132 0.000 2.878 450 R HA 0.070 4.411 4.340 0.002 0.000 0.239 450 R C -0.056 175.998 176.300 -0.410 0.000 1.515 450 R CA 0.203 56.153 56.100 -0.251 0.000 1.210 450 R CB -0.039 30.204 30.300 -0.095 0.000 1.209 450 R HN 0.504 nan 8.270 nan 0.000 0.610 451 N N 0.898 119.142 118.700 -0.761 0.000 2.833 451 N HA 0.139 4.880 4.740 0.002 0.000 0.168 451 N C 0.605 175.854 175.510 -0.434 0.000 1.383 451 N CA 0.318 52.907 53.050 -0.768 0.000 1.103 451 N CB 0.116 37.665 38.487 -1.563 0.000 1.235 451 N HN 0.346 nan 8.380 nan 0.000 0.437 452 G N -0.346 108.195 108.800 -0.432 0.000 2.621 452 G HA2 0.295 4.256 3.960 0.002 0.000 0.271 452 G HA3 0.295 4.256 3.960 0.002 0.000 0.271 452 G C -1.814 172.939 174.900 -0.245 0.000 1.236 452 G CA -0.691 44.265 45.100 -0.241 0.000 0.958 452 G HN 0.346 nan 8.290 nan 0.000 0.512 453 P HA 0.004 nan 4.420 nan 0.000 0.226 453 P C 0.474 177.704 177.300 -0.116 0.000 1.153 453 P CA 0.994 64.021 63.100 -0.121 0.000 0.777 453 P CB 0.370 32.031 31.700 -0.066 0.000 0.794 454 N N -0.342 118.296 118.700 -0.104 0.000 2.664 454 N HA 0.076 4.817 4.740 0.002 0.000 0.287 454 N C -1.453 174.065 175.510 0.012 0.000 1.869 454 N CA -0.171 52.873 53.050 -0.010 0.000 0.832 454 N CB -0.205 38.348 38.487 0.110 0.000 1.293 454 N HN -0.270 nan 8.380 nan 0.000 0.498 455 D N 0.259 120.511 120.400 -0.247 0.000 2.177 455 D HA 0.371 5.011 4.640 0.002 0.000 0.247 455 D C -0.676 175.501 176.300 -0.204 0.000 1.063 455 D CA 0.257 54.135 54.000 -0.202 0.000 0.867 455 D CB 0.728 41.168 40.800 -0.600 0.000 1.168 455 D HN 0.224 nan 8.370 nan 0.000 0.445 456 W N 1.913 123.310 121.300 0.162 0.000 2.900 456 W HA 0.313 4.974 4.660 0.002 0.000 0.336 456 W C 0.104 176.638 176.519 0.025 0.000 1.064 456 W CA -0.908 56.508 57.345 0.118 0.000 1.237 456 W CB 1.118 30.579 29.460 0.002 0.000 1.391 456 W HN -0.111 nan 8.180 nan 0.000 0.468 457 R N 2.866 123.314 120.500 -0.087 0.000 2.438 457 R HA 0.310 4.651 4.340 0.002 0.000 0.287 457 R C -2.264 173.982 176.300 -0.091 0.000 1.077 457 R CA -2.434 53.442 56.100 -0.373 0.000 1.034 457 R CB -0.195 29.580 30.300 -0.875 0.000 0.993 457 R HN 0.104 nan 8.270 nan 0.000 0.459 458 P HA 0.032 nan 4.420 nan 0.000 0.270 458 P C -0.650 176.808 177.300 0.264 0.000 1.223 458 P CA -0.234 62.912 63.100 0.077 0.000 0.785 458 P CB 0.491 32.193 31.700 0.003 0.000 0.923 459 A N 2.893 125.854 122.820 0.234 0.000 2.566 459 A HA 0.272 4.593 4.320 0.002 0.000 0.245 459 A C 0.364 178.217 177.584 0.448 0.000 1.056 459 A CA 0.672 52.854 52.037 0.240 0.000 0.757 459 A CB -0.849 18.182 19.000 0.051 0.000 0.979 459 A HN 0.776 nan 8.150 nan 0.000 0.508 460 H N -0.181 118.992 119.070 0.173 0.000 3.042 460 H HA 0.633 5.190 4.556 0.002 0.000 0.346 460 H C -1.921 173.300 175.328 -0.178 0.000 1.294 460 H CA -1.233 54.745 56.048 -0.117 0.000 1.141 460 H CB 0.874 30.447 29.762 -0.314 0.000 1.872 460 H HN 0.439 nan 8.280 nan 0.000 0.541 461 I N 2.626 122.978 120.570 -0.363 0.000 2.436 461 I HA 0.169 4.340 4.170 0.002 0.000 0.289 461 I C 0.001 175.856 176.117 -0.437 0.000 1.010 461 I CA -0.648 60.443 61.300 -0.347 0.000 1.098 461 I CB 1.605 39.487 38.000 -0.197 0.000 1.266 461 I HN 0.446 nan 8.210 nan 0.000 0.434 462 H N 5.999 124.702 119.070 -0.612 0.000 2.803 462 H HA 0.275 4.832 4.556 0.002 0.000 0.330 462 H C -1.105 173.696 175.328 -0.880 0.000 1.057 462 H CA 0.537 56.025 56.048 -0.934 0.000 1.458 462 H CB 0.942 29.403 29.762 -2.168 0.000 1.470 462 H HN 0.302 nan 8.280 nan 0.000 0.560 463 F N 0.278 119.945 119.950 -0.472 0.000 2.532 463 F HA 0.422 4.950 4.527 0.002 0.000 0.321 463 F C 0.608 176.416 175.800 0.012 0.000 1.089 463 F CA -0.583 57.304 58.000 -0.190 0.000 0.926 463 F CB 2.352 41.300 39.000 -0.087 0.000 1.168 463 F HN 0.533 nan 8.300 nan 0.000 0.459 464 G N 3.415 112.378 108.800 0.270 0.000 2.590 464 G HA2 0.703 4.664 3.960 0.002 0.000 0.310 464 G HA3 0.703 4.664 3.960 0.002 0.000 0.310 464 G C -1.729 173.298 174.900 0.212 0.000 1.347 464 G CA -0.533 44.729 45.100 0.269 0.000 0.963 464 G HN 0.437 nan 8.290 nan 0.000 0.494 465 I N 1.701 122.378 120.570 0.179 0.000 2.478 465 I HA 0.243 4.414 4.170 0.002 0.000 0.287 465 I C 1.207 177.396 176.117 0.122 0.000 1.042 465 I CA -0.654 60.733 61.300 0.145 0.000 1.067 465 I CB 2.166 40.244 38.000 0.129 0.000 1.233 465 I HN 0.558 nan 8.210 nan 0.000 0.431 466 S N 4.154 119.937 115.700 0.137 0.000 2.329 466 S HA 0.369 4.840 4.470 0.002 0.000 0.215 466 S C 1.191 175.850 174.600 0.097 0.000 1.031 466 S CA 0.509 58.805 58.200 0.160 0.000 0.985 466 S CB -0.762 62.620 63.200 0.304 0.000 0.917 466 S HN 1.453 nan 8.310 nan 0.000 0.441 467 G N 1.872 110.730 108.800 0.097 0.000 2.741 467 G HA2 -0.135 3.826 3.960 0.002 0.000 0.222 467 G HA3 -0.135 3.826 3.960 0.002 0.000 0.222 467 G C -2.033 172.895 174.900 0.046 0.000 1.364 467 G CA -0.203 44.930 45.100 0.054 0.000 0.866 467 G HN 0.393 nan 8.290 nan 0.000 0.555 468 P HA 0.112 nan 4.420 nan 0.000 0.222 468 P C 0.918 178.219 177.300 0.001 0.000 1.153 468 P CA 1.935 65.076 63.100 0.068 0.000 0.798 468 P CB 0.072 31.897 31.700 0.210 0.000 0.796 469 S N -1.203 114.395 115.700 -0.170 0.000 2.720 469 S HA 0.407 4.878 4.470 0.002 0.000 0.287 469 S C 1.106 175.596 174.600 -0.183 0.000 1.168 469 S CA -0.711 57.373 58.200 -0.193 0.000 0.832 469 S CB 0.542 63.542 63.200 -0.333 0.000 1.166 469 S HN 0.005 nan 8.310 nan 0.000 0.493 470 I N -1.410 119.089 120.570 -0.119 0.000 2.493 470 I HA 0.168 4.339 4.170 0.002 0.000 0.254 470 I C 2.186 178.229 176.117 -0.124 0.000 1.160 470 I CA 1.224 62.479 61.300 -0.076 0.000 1.445 470 I CB -0.690 37.293 38.000 -0.029 0.000 1.086 470 I HN 0.662 nan 8.210 nan 0.000 0.433 471 A N 1.775 124.462 122.820 -0.222 0.000 2.019 471 A HA -0.153 4.168 4.320 0.002 0.000 0.219 471 A C 2.421 179.830 177.584 -0.290 0.000 1.164 471 A CA 2.194 54.082 52.037 -0.249 0.000 0.644 471 A CB -1.173 17.665 19.000 -0.270 0.000 0.805 471 A HN 0.668 nan 8.150 nan 0.000 0.449 472 T N -2.957 111.370 114.554 -0.378 0.000 3.057 472 T HA 0.138 4.489 4.350 0.002 0.000 0.254 472 T C 0.859 175.510 174.700 -0.082 0.000 1.094 472 T CA 0.449 62.408 62.100 -0.235 0.000 1.088 472 T CB -0.307 68.394 68.868 -0.279 0.000 0.934 472 T HN 0.252 nan 8.240 nan 0.000 0.497 473 K N 1.653 122.015 120.400 -0.063 0.000 2.530 473 K HA 0.274 4.595 4.320 0.002 0.000 0.280 473 K C -0.831 175.787 176.600 0.030 0.000 1.004 473 K CA -0.201 56.092 56.287 0.011 0.000 1.071 473 K CB -0.206 32.304 32.500 0.018 0.000 0.876 473 K HN 0.375 nan 8.250 nan 0.000 0.487 474 L N 5.328 126.594 121.223 0.071 0.000 2.466 474 L HA 0.581 4.922 4.340 0.002 0.000 0.258 474 L C -1.511 175.443 176.870 0.140 0.000 0.973 474 L CA -0.529 54.369 54.840 0.097 0.000 0.826 474 L CB 1.745 43.870 42.059 0.110 0.000 1.372 474 L HN 0.763 nan 8.230 nan 0.000 0.409 475 I N 2.926 123.585 120.570 0.149 0.000 2.465 475 I HA 0.647 4.818 4.170 0.002 0.000 0.291 475 I C -0.274 175.939 176.117 0.160 0.000 1.014 475 I CA -0.184 61.230 61.300 0.190 0.000 1.093 475 I CB 2.182 40.322 38.000 0.233 0.000 1.267 475 I HN 0.682 nan 8.210 nan 0.000 0.431 476 T N 4.368 119.008 114.554 0.143 0.000 2.645 476 T HA 0.491 4.842 4.350 0.002 0.000 0.300 476 T C -1.849 172.812 174.700 -0.065 0.000 1.210 476 T CA -0.472 61.670 62.100 0.070 0.000 1.034 476 T CB 1.855 70.788 68.868 0.108 0.000 1.537 476 T HN 0.598 nan 8.240 nan 0.000 0.492 477 Q N 0.994 120.663 119.800 -0.217 0.000 2.359 477 Q HA 0.596 4.937 4.340 0.002 0.000 0.274 477 Q C -1.386 174.115 176.000 -0.831 0.000 1.074 477 Q CA -0.696 54.773 55.803 -0.556 0.000 0.810 477 Q CB 2.988 31.280 28.738 -0.742 0.000 1.342 477 Q HN 0.627 nan 8.270 nan 0.000 0.427 478 L N 2.445 123.066 121.223 -1.004 0.000 2.295 478 L HA 0.544 4.885 4.340 0.002 0.000 0.285 478 L C -1.593 174.533 176.870 -1.241 0.000 1.035 478 L CA -0.511 53.537 54.840 -1.321 0.000 0.806 478 L CB 0.497 41.639 42.059 -1.528 0.000 1.214 478 L HN 0.620 nan 8.230 nan 0.000 0.426 479 Y N 3.581 123.552 120.300 -0.549 0.000 2.568 479 Y HA 0.539 5.090 4.550 0.002 0.000 0.327 479 Y C -0.570 174.989 175.900 -0.570 0.000 1.163 479 Y CA -0.631 57.231 58.100 -0.396 0.000 1.219 479 Y CB 1.274 39.628 38.460 -0.177 0.000 1.308 479 Y HN 0.367 nan 8.280 nan 0.000 0.503 480 F N 0.060 120.013 119.950 0.004 0.000 2.443 480 F HA 0.277 4.805 4.527 0.001 0.000 0.335 480 F C 0.359 176.191 175.800 0.053 0.000 1.104 480 F CA -1.265 56.684 58.000 -0.085 0.000 1.013 480 F CB 1.225 40.065 39.000 -0.266 0.000 1.136 480 F HN 0.436 nan 8.300 nan 0.000 0.470 481 E N 1.711 122.087 120.200 0.293 0.000 2.652 481 E HA 0.227 4.578 4.350 0.002 0.000 0.255 481 E C 1.174 177.890 176.600 0.193 0.000 0.952 481 E CA 1.172 57.712 56.400 0.233 0.000 0.947 481 E CB 0.129 29.997 29.700 0.280 0.000 0.912 481 E HN 0.925 nan 8.360 nan 0.000 0.489 482 G N 4.188 113.060 108.800 0.119 0.000 2.205 482 G HA2 -0.300 3.661 3.960 0.002 0.000 0.261 482 G HA3 -0.300 3.661 3.960 0.002 0.000 0.261 482 G C 0.109 175.044 174.900 0.058 0.000 0.980 482 G CA 0.152 45.300 45.100 0.079 0.000 0.632 482 G HN 0.732 nan 8.290 nan 0.000 0.533 483 D N 1.708 122.153 120.400 0.075 0.000 2.426 483 D HA 0.219 4.860 4.640 0.002 0.000 0.261 483 D C -0.047 176.254 176.300 0.001 0.000 1.245 483 D CA -0.917 53.110 54.000 0.046 0.000 0.917 483 D CB 1.170 42.022 40.800 0.087 0.000 1.123 483 D HN 0.247 nan 8.370 nan 0.000 0.508 484 P HA -0.076 nan 4.420 nan 0.000 0.226 484 P C 1.613 178.886 177.300 -0.046 0.000 1.153 484 P CA 0.492 63.572 63.100 -0.033 0.000 0.777 484 P CB 0.330 32.007 31.700 -0.038 0.000 0.794 485 L N -1.206 119.989 121.223 -0.047 0.000 2.313 485 L HA -0.029 4.312 4.340 0.002 0.000 0.214 485 L C 2.519 179.333 176.870 -0.093 0.000 1.119 485 L CA 0.460 55.271 54.840 -0.049 0.000 0.809 485 L CB -0.664 41.380 42.059 -0.025 0.000 0.933 485 L HN -0.132 nan 8.230 nan 0.000 0.449 486 I N 1.004 121.500 120.570 -0.123 0.000 2.087 486 I HA -0.255 3.916 4.170 0.002 0.000 0.240 486 I C -0.253 175.738 176.117 -0.209 0.000 1.054 486 I CA 1.724 62.884 61.300 -0.234 0.000 1.311 486 I CB -1.611 36.258 38.000 -0.219 0.000 1.024 486 I HN 0.246 nan 8.210 nan 0.000 0.402 487 P HA -0.118 nan 4.420 nan 0.000 0.230 487 P C 1.411 178.663 177.300 -0.080 0.000 1.158 487 P CA 1.546 64.585 63.100 -0.102 0.000 0.769 487 P CB -0.032 31.625 31.700 -0.071 0.000 0.807 488 M N -1.728 117.830 119.600 -0.071 0.000 2.465 488 M HA 0.076 4.557 4.480 0.002 0.000 0.249 488 M C 1.015 177.301 176.300 -0.023 0.000 1.130 488 M CA 0.019 55.299 55.300 -0.033 0.000 1.067 488 M CB -0.078 32.518 32.600 -0.006 0.000 1.394 488 M HN -0.114 nan 8.290 nan 0.000 0.483 489 C N 3.630 122.885 119.300 -0.075 0.000 2.566 489 C HA 0.173 4.634 4.460 0.002 0.000 0.393 489 C C -0.994 173.963 174.990 -0.055 0.000 1.309 489 C CA -1.530 57.449 59.018 -0.065 0.000 1.801 489 C CB 0.283 27.900 27.740 -0.205 0.000 2.493 489 C HN 0.261 nan 8.230 nan 0.000 0.575 490 P HA -0.077 nan 4.420 nan 0.000 0.218 490 P C 1.384 178.670 177.300 -0.023 0.000 1.149 490 P CA 1.509 64.647 63.100 0.064 0.000 0.817 490 P CB 0.044 31.848 31.700 0.172 0.000 0.785 491 I N -1.248 119.217 120.570 -0.174 0.000 2.202 491 I HA -0.174 3.997 4.170 0.002 0.000 0.242 491 I C 2.287 178.271 176.117 -0.222 0.000 1.091 491 I CA 1.128 62.205 61.300 -0.372 0.000 1.368 491 I CB -0.711 36.895 38.000 -0.657 0.000 1.058 491 I HN -0.198 nan 8.210 nan 0.000 0.410 492 V N 1.029 120.791 119.914 -0.254 0.000 2.295 492 V HA -0.293 3.828 4.120 0.002 0.000 0.246 492 V C 2.175 178.170 176.094 -0.165 0.000 1.049 492 V CA 1.862 64.003 62.300 -0.265 0.000 1.024 492 V CB -0.687 30.866 31.823 -0.449 0.000 0.648 492 V HN 0.391 nan 8.190 nan 0.000 0.447 493 K N 1.004 121.328 120.400 -0.127 0.000 2.585 493 K HA -0.108 4.213 4.320 0.002 0.000 0.194 493 K C 2.127 178.703 176.600 -0.041 0.000 1.037 493 K CA 1.227 57.468 56.287 -0.077 0.000 0.964 493 K CB -0.295 32.174 32.500 -0.051 0.000 0.787 493 K HN 0.682 nan 8.250 nan 0.000 0.488 494 S N 0.810 116.492 115.700 -0.031 0.000 2.423 494 S HA -0.077 4.394 4.470 0.002 0.000 0.231 494 S C 0.932 175.522 174.600 -0.015 0.000 1.014 494 S CA 0.402 58.614 58.200 0.020 0.000 0.965 494 S CB -0.380 62.864 63.200 0.073 0.000 0.785 494 S HN 0.178 nan 8.310 nan 0.000 0.495 495 I N 2.288 122.817 120.570 -0.068 0.000 2.347 495 I HA 0.240 4.411 4.170 0.002 0.000 0.294 495 I C 1.540 177.580 176.117 -0.129 0.000 1.090 495 I CA -0.239 60.983 61.300 -0.129 0.000 1.314 495 I CB 0.853 38.735 38.000 -0.197 0.000 1.423 495 I HN 0.245 nan 8.210 nan 0.000 0.503 496 A N 5.551 128.307 122.820 -0.106 0.000 1.902 496 A HA -0.184 4.137 4.320 0.002 0.000 0.217 496 A C 1.202 178.723 177.584 -0.105 0.000 1.181 496 A CA 1.056 53.047 52.037 -0.078 0.000 0.623 496 A CB -0.433 18.546 19.000 -0.036 0.000 0.818 496 A HN 0.802 nan 8.150 nan 0.000 0.443 497 N N 0.365 118.960 118.700 -0.175 0.000 2.408 497 N HA 0.211 4.952 4.740 0.002 0.000 0.257 497 N C -1.751 173.620 175.510 -0.232 0.000 1.064 497 N CA -1.728 51.209 53.050 -0.187 0.000 0.952 497 N CB 1.352 39.717 38.487 -0.203 0.000 1.093 497 N HN 0.031 nan 8.380 nan 0.000 0.490 498 P HA -0.183 nan 4.420 nan 0.000 0.218 498 P C 0.472 177.705 177.300 -0.112 0.000 1.148 498 P CA 1.315 64.349 63.100 -0.110 0.000 0.822 498 P CB 0.319 31.984 31.700 -0.059 0.000 0.784 499 E N -0.251 119.897 120.200 -0.086 0.000 2.153 499 E HA -0.099 4.252 4.350 0.002 0.000 0.194 499 E C 2.199 178.732 176.600 -0.111 0.000 0.988 499 E CA 1.198 57.598 56.400 0.001 0.000 0.811 499 E CB -0.482 29.322 29.700 0.173 0.000 0.746 499 E HN 0.184 nan 8.360 nan 0.000 0.466 500 A N 0.157 122.642 122.820 -0.559 0.000 1.968 500 A HA -0.089 4.231 4.320 0.002 0.000 0.217 500 A C 2.344 179.702 177.584 -0.377 0.000 1.169 500 A CA 0.778 52.258 52.037 -0.928 0.000 0.638 500 A CB -0.295 17.650 19.000 -1.759 0.000 0.812 500 A HN 0.131 nan 8.150 nan 0.000 0.446 501 V N 0.206 119.959 119.914 -0.269 0.000 2.343 501 V HA -0.264 3.856 4.120 0.002 0.000 0.247 501 V C 2.644 178.711 176.094 -0.046 0.000 1.051 501 V CA 1.932 64.147 62.300 -0.141 0.000 1.036 501 V CB -0.791 30.947 31.823 -0.143 0.000 0.654 501 V HN 0.531 nan 8.190 nan 0.000 0.451 502 Q N -0.100 119.679 119.800 -0.035 0.000 2.197 502 Q HA -0.273 4.068 4.340 0.002 0.000 0.207 502 Q C 2.246 178.283 176.000 0.062 0.000 0.984 502 Q CA 1.650 57.467 55.803 0.024 0.000 0.869 502 Q CB -0.436 28.321 28.738 0.033 0.000 0.906 502 Q HN 0.699 nan 8.270 nan 0.000 0.426 503 Q N -0.129 119.709 119.800 0.063 0.000 2.226 503 Q HA -0.060 4.281 4.340 0.002 0.000 0.204 503 Q C 1.780 177.855 176.000 0.126 0.000 0.975 503 Q CA 0.655 56.509 55.803 0.084 0.000 0.866 503 Q CB 0.053 28.861 28.738 0.118 0.000 0.915 503 Q HN 0.380 nan 8.270 nan 0.000 0.440 504 L N 0.386 121.703 121.223 0.157 0.000 2.591 504 L HA 0.158 4.499 4.340 0.002 0.000 0.228 504 L C 0.424 177.413 176.870 0.198 0.000 1.133 504 L CA -0.079 54.908 54.840 0.246 0.000 0.880 504 L CB 0.212 42.395 42.059 0.207 0.000 1.033 504 L HN 0.106 nan 8.230 nan 0.000 0.450 505 I N 1.004 121.679 120.570 0.176 0.000 2.297 505 I HA 0.266 4.437 4.170 0.002 0.000 0.291 505 I C 0.669 176.869 176.117 0.137 0.000 1.033 505 I CA -0.448 60.922 61.300 0.116 0.000 1.253 505 I CB 1.248 39.313 38.000 0.108 0.000 1.396 505 I HN -0.043 nan 8.210 nan 0.000 0.476 506 A N 8.067 130.910 122.820 0.037 0.000 2.477 506 A HA 0.306 4.627 4.320 0.002 0.000 0.246 506 A C 0.063 177.817 177.584 0.283 0.000 1.078 506 A CA -0.259 51.867 52.037 0.149 0.000 0.770 506 A CB 0.195 19.145 19.000 -0.082 0.000 1.011 506 A HN 0.589 nan 8.150 nan 0.000 0.494 507 K N 2.112 122.674 120.400 0.271 0.000 2.130 507 K HA 0.328 4.649 4.320 0.002 0.000 0.268 507 K C -0.499 176.167 176.600 0.109 0.000 0.983 507 K CA -0.879 55.533 56.287 0.208 0.000 0.893 507 K CB 1.713 34.279 32.500 0.110 0.000 1.066 507 K HN 0.589 nan 8.250 nan 0.000 0.450 508 L N 2.315 123.507 121.223 -0.052 0.000 2.559 508 L HA -0.014 4.327 4.340 0.002 0.000 0.274 508 L C -0.197 176.536 176.870 -0.227 0.000 1.205 508 L CA 0.850 55.413 54.840 -0.461 0.000 0.907 508 L CB -0.034 41.865 42.059 -0.267 0.000 1.153 508 L HN 0.511 nan 8.230 nan 0.000 0.490 509 D N 5.221 125.462 120.400 -0.266 0.000 2.404 509 D HA 0.171 4.812 4.640 0.002 0.000 0.267 509 D C 0.831 177.072 176.300 -0.098 0.000 1.194 509 D CA -0.368 53.565 54.000 -0.112 0.000 0.910 509 D CB 0.703 41.475 40.800 -0.046 0.000 1.090 509 D HN 0.526 nan 8.370 nan 0.000 0.511 510 M N 1.262 120.812 119.600 -0.083 0.000 2.213 510 M HA -0.109 4.372 4.480 0.002 0.000 0.263 510 M C 1.275 177.552 176.300 -0.038 0.000 1.062 510 M CA 0.780 56.044 55.300 -0.060 0.000 1.105 510 M CB -0.642 31.929 32.600 -0.048 0.000 1.385 510 M HN 0.350 nan 8.290 nan 0.000 0.417 511 N N 0.757 119.437 118.700 -0.033 0.000 2.223 511 N HA -0.155 4.586 4.740 0.002 0.000 0.185 511 N C 1.219 176.715 175.510 -0.024 0.000 1.016 511 N CA 1.102 54.137 53.050 -0.025 0.000 0.863 511 N CB -0.412 38.062 38.487 -0.022 0.000 0.983 511 N HN 0.383 nan 8.380 nan 0.000 0.429 512 N N 0.254 118.940 118.700 -0.023 0.000 2.299 512 N HA 0.145 4.886 4.740 0.002 0.000 0.187 512 N C -0.306 175.202 175.510 -0.003 0.000 1.099 512 N CA -0.157 52.884 53.050 -0.015 0.000 0.867 512 N CB 0.285 38.768 38.487 -0.007 0.000 0.974 512 N HN 0.136 nan 8.380 nan 0.000 0.477 513 A N 0.224 123.038 122.820 -0.011 0.000 2.386 513 A HA 0.350 4.671 4.320 0.002 0.000 0.248 513 A C -0.142 177.444 177.584 0.003 0.000 1.082 513 A CA -0.253 51.783 52.037 -0.001 0.000 0.789 513 A CB 0.152 19.143 19.000 -0.016 0.000 1.025 513 A HN 0.219 nan 8.150 nan 0.000 0.490 514 N N 1.815 120.523 118.700 0.012 0.000 2.457 514 N HA 0.399 5.140 4.740 0.002 0.000 0.250 514 N C -2.848 172.667 175.510 0.009 0.000 0.982 514 N CA -1.488 51.569 53.050 0.012 0.000 0.941 514 N CB 0.951 39.450 38.487 0.020 0.000 1.120 514 N HN 0.285 nan 8.380 nan 0.000 0.505 515 P HA 0.001 nan 4.420 nan 0.000 0.264 515 P C 0.348 177.651 177.300 0.004 0.000 1.183 515 P CA 0.217 63.318 63.100 0.002 0.000 0.763 515 P CB 0.386 32.086 31.700 -0.000 0.000 0.807 516 M N -0.092 119.510 119.600 0.003 0.000 2.612 516 M HA -0.260 4.221 4.480 0.002 0.000 0.194 516 M C 0.284 176.588 176.300 0.007 0.000 0.530 516 M CA 1.375 56.677 55.300 0.004 0.000 0.548 516 M CB -2.173 30.429 32.600 0.003 0.000 2.013 516 M HN 0.505 nan 8.290 nan 0.000 0.711 517 D N -0.407 119.999 120.400 0.010 0.000 3.001 517 D HA 0.258 4.899 4.640 0.002 0.000 0.183 517 D C 0.055 176.367 176.300 0.020 0.000 1.502 517 D CA 1.443 55.452 54.000 0.015 0.000 1.490 517 D CB 0.754 41.564 40.800 0.017 0.000 1.274 517 D HN 0.581 nan 8.370 nan 0.000 0.269 518 C N 0.986 120.302 119.300 0.026 0.000 2.985 518 C HA 0.787 5.248 4.460 0.002 0.000 0.314 518 C C 0.093 175.105 174.990 0.038 0.000 1.215 518 C CA -1.285 57.756 59.018 0.038 0.000 1.414 518 C CB 0.212 27.985 27.740 0.055 0.000 1.842 518 C HN 0.403 nan 8.230 nan 0.000 0.477 519 L N 1.957 123.209 121.223 0.050 0.000 2.490 519 L HA 0.766 5.107 4.340 0.002 0.000 0.245 519 L C 0.733 177.645 176.870 0.070 0.000 1.185 519 L CA 0.070 54.929 54.840 0.031 0.000 0.813 519 L CB 0.999 43.078 42.059 0.034 0.000 1.233 519 L HN 1.095 nan 8.230 nan 0.000 0.489 520 A N -0.054 122.769 122.820 0.005 0.000 2.572 520 A HA 0.710 5.031 4.320 0.002 0.000 0.295 520 A C -1.974 175.546 177.584 -0.107 0.000 1.072 520 A CA -0.359 51.716 52.037 0.063 0.000 0.691 520 A CB 1.256 20.282 19.000 0.044 0.000 1.291 520 A HN 0.467 nan 8.150 nan 0.000 0.404 521 Y N -0.015 120.376 120.300 0.153 0.000 2.425 521 Y HA 0.687 5.237 4.550 0.001 0.000 0.344 521 Y C 0.240 176.229 175.900 0.147 0.000 0.969 521 Y CA -0.436 57.762 58.100 0.163 0.000 1.052 521 Y CB 2.260 40.855 38.460 0.224 0.000 1.215 521 Y HN 0.798 nan 8.280 nan 0.000 0.451 522 R N 2.915 123.561 120.500 0.242 0.000 2.338 522 R HA 0.581 4.922 4.340 0.002 0.000 0.317 522 R C -2.199 174.262 176.300 0.269 0.000 0.968 522 R CA -0.453 55.761 56.100 0.190 0.000 0.849 522 R CB 0.477 30.839 30.300 0.104 0.000 1.128 522 R HN 0.560 nan 8.270 nan 0.000 0.448 523 F N 4.501 124.489 119.950 0.063 0.000 2.828 523 F HA 0.401 4.929 4.527 0.001 0.000 0.355 523 F C -1.399 174.435 175.800 0.056 0.000 1.200 523 F CA -0.918 57.091 58.000 0.014 0.000 1.062 523 F CB 1.151 40.104 39.000 -0.078 0.000 1.351 523 F HN 0.555 nan 8.300 nan 0.000 0.504 524 D N 6.024 126.210 120.400 -0.358 0.000 2.225 524 D HA 0.497 5.138 4.640 0.002 0.000 0.249 524 D C -0.286 175.659 176.300 -0.592 0.000 1.052 524 D CA 0.187 53.997 54.000 -0.317 0.000 0.909 524 D CB 2.365 43.062 40.800 -0.172 0.000 1.186 524 D HN 0.424 nan 8.370 nan 0.000 0.431 525 I N 0.950 121.292 120.570 -0.380 0.000 2.509 525 I HA 0.236 4.407 4.170 0.002 0.000 0.293 525 I C -0.548 175.474 176.117 -0.158 0.000 1.020 525 I CA -0.928 60.164 61.300 -0.347 0.000 1.088 525 I CB 2.182 40.029 38.000 -0.256 0.000 1.267 525 I HN -0.068 nan 8.210 nan 0.000 0.430 526 V N 6.814 126.660 119.914 -0.114 0.000 2.357 526 V HA 0.438 4.559 4.120 0.002 0.000 0.284 526 V C 0.127 176.216 176.094 -0.009 0.000 1.018 526 V CA -0.551 61.714 62.300 -0.058 0.000 0.841 526 V CB 1.251 33.035 31.823 -0.065 0.000 0.991 526 V HN 0.481 nan 8.190 nan 0.000 0.437 527 L N 4.039 125.269 121.223 0.012 0.000 2.387 527 L HA 0.591 4.932 4.340 0.002 0.000 0.266 527 L C 0.767 177.674 176.870 0.062 0.000 1.059 527 L CA -0.974 53.893 54.840 0.046 0.000 0.801 527 L CB 1.101 43.191 42.059 0.051 0.000 1.223 527 L HN 0.566 nan 8.230 nan 0.000 0.456 528 R N 0.548 121.099 120.500 0.086 0.000 2.583 528 R HA 0.048 4.389 4.340 0.002 0.000 0.274 528 R C 0.328 176.755 176.300 0.210 0.000 0.998 528 R CA 0.008 56.182 56.100 0.124 0.000 1.081 528 R CB -0.081 30.315 30.300 0.159 0.000 0.940 528 R HN 0.803 nan 8.270 nan 0.000 0.413 529 G N 1.877 110.740 108.800 0.105 0.000 2.380 529 G HA2 -0.044 3.917 3.960 0.002 0.000 0.242 529 G HA3 -0.044 3.917 3.960 0.002 0.000 0.242 529 G C -0.520 174.594 174.900 0.358 0.000 1.298 529 G CA -0.314 44.874 45.100 0.146 0.000 0.878 529 G HN 0.570 nan 8.290 nan 0.000 0.542 530 Q N 0.982 120.990 119.800 0.347 0.000 2.293 530 Q HA 0.538 4.879 4.340 0.002 0.000 0.261 530 Q C 0.221 176.137 176.000 -0.141 0.000 0.960 530 Q CA -0.869 54.881 55.803 -0.089 0.000 0.882 530 Q CB 0.957 29.662 28.738 -0.056 0.000 1.275 530 Q HN 0.772 nan 8.270 nan 0.000 0.445 531 R N 0.166 120.498 120.500 -0.279 0.000 2.808 531 R HA 0.741 5.082 4.340 0.002 0.000 0.272 531 R C -1.164 174.953 176.300 -0.306 0.000 0.995 531 R CA -0.889 55.029 56.100 -0.303 0.000 0.917 531 R CB 0.770 30.922 30.300 -0.246 0.000 1.217 531 R HN 0.392 nan 8.270 nan 0.000 0.471 532 K N 0.538 120.780 120.400 -0.263 0.000 2.168 532 K HA 0.271 4.592 4.320 0.002 0.000 0.258 532 K C 0.301 176.730 176.600 -0.284 0.000 1.010 532 K CA 0.008 56.160 56.287 -0.225 0.000 0.929 532 K CB 0.304 32.706 32.500 -0.163 0.000 0.998 532 K HN 0.784 nan 8.250 nan 0.000 0.479 533 T N -0.364 114.053 114.554 -0.228 0.000 2.898 533 T HA 0.493 4.844 4.350 0.002 0.000 0.301 533 T C 0.019 174.601 174.700 -0.197 0.000 1.049 533 T CA 0.100 62.059 62.100 -0.235 0.000 1.095 533 T CB 0.123 68.913 68.868 -0.130 0.000 0.976 533 T HN 1.082 nan 8.240 nan 0.000 0.539 534 H N -0.834 118.202 119.070 -0.058 0.000 2.996 534 H HA 0.459 5.016 4.556 0.001 0.000 0.368 534 H C -0.366 174.968 175.328 0.009 0.000 1.185 534 H CA -2.532 53.438 56.048 -0.130 0.000 1.160 534 H CB -0.225 29.481 29.762 -0.092 0.000 1.820 534 H HN 0.570 nan 8.280 nan 0.000 0.547 535 F N -0.582 119.465 119.950 0.161 0.000 3.021 535 F HA -0.273 4.255 4.527 0.001 0.000 0.256 535 F C 0.517 176.363 175.800 0.078 0.000 0.976 535 F CA 1.316 59.365 58.000 0.082 0.000 0.861 535 F CB -1.568 37.454 39.000 0.036 0.000 0.778 535 F HN 0.676 nan 8.300 nan 0.000 0.765 536 E N 0.000 120.290 120.200 0.150 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.464 56.400 0.106 0.000 0.976 536 E CB 0.000 29.732 29.700 0.054 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440