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 3pcd_1_R DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPHPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.558 122.261 122.820 -0.003 0.000 2.366 302 A HA 0.637 4.958 4.320 0.002 0.000 0.249 302 A C 0.179 177.767 177.584 0.007 0.000 1.084 302 A CA 0.779 52.818 52.037 0.002 0.000 0.794 302 A CB -0.273 18.727 19.000 0.002 0.000 1.034 302 A HN 0.969 nan 8.150 nan 0.000 0.491 303 Q N 0.322 120.129 119.800 0.011 0.000 2.397 303 Q HA 0.526 4.867 4.340 0.002 0.000 0.275 303 Q C -0.987 175.023 176.000 0.018 0.000 1.090 303 Q CA -0.267 55.542 55.803 0.010 0.000 0.809 303 Q CB 1.291 30.030 28.738 0.003 0.000 1.362 303 Q HN 0.921 nan 8.270 nan 0.000 0.431 304 D N 0.771 121.180 120.400 0.016 0.000 2.402 304 D HA 0.198 4.839 4.640 0.002 0.000 0.235 304 D C 0.392 176.690 176.300 -0.002 0.000 1.226 304 D CA 0.319 54.331 54.000 0.020 0.000 0.918 304 D CB 0.360 41.173 40.800 0.022 0.000 1.043 304 D HN 0.625 nan 8.370 nan 0.000 0.506 305 N N 0.861 119.554 118.700 -0.011 0.000 2.145 305 N HA 0.090 4.830 4.740 0.002 0.000 0.219 305 N C -0.686 174.768 175.510 -0.092 0.000 1.266 305 N CA -0.408 52.614 53.050 -0.046 0.000 0.902 305 N CB 0.714 39.176 38.487 -0.041 0.000 1.078 305 N HN 0.062 nan 8.380 nan 0.000 0.513 306 S N -0.135 115.503 115.700 -0.103 0.000 2.638 306 S HA 0.643 5.114 4.470 0.002 0.000 0.302 306 S C -0.708 173.727 174.600 -0.275 0.000 1.096 306 S CA -0.863 57.182 58.200 -0.258 0.000 0.953 306 S CB 2.100 65.058 63.200 -0.403 0.000 1.107 306 S HN 0.051 nan 8.310 nan 0.000 0.503 307 R N 0.307 120.543 120.500 -0.440 0.000 2.807 307 R HA 0.578 4.919 4.340 0.002 0.000 0.276 307 R C -1.739 174.235 176.300 -0.544 0.000 0.979 307 R CA -0.507 55.418 56.100 -0.292 0.000 0.928 307 R CB 1.254 31.452 30.300 -0.171 0.000 1.191 307 R HN 0.555 nan 8.270 nan 0.000 0.471 308 F N 0.158 120.125 119.950 0.027 0.000 2.495 308 F HA 0.304 4.832 4.527 0.001 0.000 0.327 308 F C 0.529 176.357 175.800 0.046 0.000 1.103 308 F CA -1.046 56.983 58.000 0.049 0.000 0.949 308 F CB 1.686 40.711 39.000 0.042 0.000 1.142 308 F HN 0.020 nan 8.300 nan 0.000 0.457 309 V N 5.058 125.088 119.914 0.194 0.000 2.584 309 V HA -0.111 4.010 4.120 0.002 0.000 0.303 309 V C 0.652 176.812 176.094 0.110 0.000 1.035 309 V CA -0.132 62.231 62.300 0.105 0.000 1.172 309 V CB -0.474 31.361 31.823 0.020 0.000 0.896 309 V HN 0.347 nan 8.190 nan 0.000 0.486 310 I N 5.610 126.230 120.570 0.083 0.000 2.752 310 I HA 0.043 4.214 4.170 0.002 0.000 0.289 310 I C 1.156 177.318 176.117 0.076 0.000 1.197 310 I CA 0.518 61.865 61.300 0.079 0.000 1.432 310 I CB -0.447 37.591 38.000 0.063 0.000 1.359 310 I HN 0.657 nan 8.210 nan 0.000 0.571 311 R N 3.422 123.981 120.500 0.098 0.000 2.694 311 R HA 0.022 4.363 4.340 0.002 0.000 0.268 311 R C -0.068 176.318 176.300 0.144 0.000 1.061 311 R CA -0.293 55.895 56.100 0.146 0.000 1.133 311 R CB 0.400 30.796 30.300 0.160 0.000 1.020 311 R HN 0.490 nan 8.270 nan 0.000 0.475 312 D N 1.749 122.255 120.400 0.177 0.000 2.428 312 D HA 0.087 4.728 4.640 0.002 0.000 0.221 312 D C 0.392 176.858 176.300 0.277 0.000 1.123 312 D CA -0.156 53.938 54.000 0.158 0.000 0.869 312 D CB 0.652 41.492 40.800 0.067 0.000 1.032 312 D HN 0.331 nan 8.370 nan 0.000 0.506 313 R N 2.396 123.025 120.500 0.215 0.000 2.323 313 R HA 0.096 4.437 4.340 0.002 0.000 0.198 313 R C 0.922 177.333 176.300 0.186 0.000 0.988 313 R CA 0.217 56.446 56.100 0.216 0.000 1.041 313 R CB 0.318 30.702 30.300 0.139 0.000 0.926 313 R HN 0.341 nan 8.270 nan 0.000 0.476 314 N N -0.554 118.254 118.700 0.180 0.000 2.299 314 N HA -0.088 4.653 4.740 0.002 0.000 0.187 314 N C 0.799 176.419 175.510 0.184 0.000 1.099 314 N CA 0.331 53.470 53.050 0.148 0.000 0.867 314 N CB 0.300 38.858 38.487 0.118 0.000 0.974 314 N HN 0.409 nan 8.380 nan 0.000 0.477 315 W N 1.822 123.118 121.300 -0.007 0.000 2.574 315 W HA 0.048 4.707 4.660 -0.001 0.000 0.282 315 W C 0.378 176.830 176.519 -0.110 0.000 1.197 315 W CA 0.650 57.942 57.345 -0.089 0.000 1.376 315 W CB -0.162 29.205 29.460 -0.154 0.000 1.091 315 W HN -0.035 nan 8.180 nan 0.000 0.569 316 H N 1.666 120.823 119.070 0.145 0.000 2.603 316 H HA 0.136 4.693 4.556 0.002 0.000 0.370 316 H C -1.772 173.556 175.328 -0.000 0.000 1.225 316 H CA -0.944 55.129 56.048 0.041 0.000 1.410 316 H CB -0.081 29.743 29.762 0.104 0.000 1.495 316 H HN -0.141 nan 8.280 nan 0.000 0.602 317 P HA 0.009 nan 4.420 nan 0.000 0.271 317 P C -0.021 177.338 177.300 0.098 0.000 1.218 317 P CA -0.234 62.913 63.100 0.079 0.000 0.780 317 P CB 1.134 32.881 31.700 0.078 0.000 0.901 318 K N 1.527 121.972 120.400 0.074 0.000 2.138 318 K HA 0.262 4.583 4.320 0.002 0.000 0.251 318 K C 1.513 178.152 176.600 0.064 0.000 1.015 318 K CA -0.280 56.047 56.287 0.067 0.000 0.917 318 K CB 0.381 32.912 32.500 0.052 0.000 1.021 318 K HN 0.436 nan 8.250 nan 0.000 0.485 319 A N 1.402 124.251 122.820 0.049 0.000 1.855 319 A HA -0.101 4.220 4.320 0.002 0.000 0.215 319 A C 0.882 178.484 177.584 0.028 0.000 1.191 319 A CA 1.003 53.062 52.037 0.037 0.000 0.613 319 A CB -0.239 18.775 19.000 0.024 0.000 0.829 319 A HN 0.484 nan 8.150 nan 0.000 0.442 320 L N 1.847 123.085 121.223 0.024 0.000 2.261 320 L HA 0.478 4.819 4.340 0.002 0.000 0.289 320 L C -0.267 176.622 176.870 0.032 0.000 1.059 320 L CA 0.658 55.507 54.840 0.015 0.000 0.816 320 L CB 0.854 42.917 42.059 0.006 0.000 1.191 320 L HN 0.241 nan 8.230 nan 0.000 0.431 321 T N 2.528 117.110 114.554 0.045 0.000 3.133 321 T HA 0.408 4.759 4.350 0.002 0.000 0.368 321 T C -2.037 172.713 174.700 0.085 0.000 1.190 321 T CA -1.470 60.677 62.100 0.077 0.000 1.282 321 T CB 0.984 69.924 68.868 0.121 0.000 1.042 321 T HN 0.380 nan 8.240 nan 0.000 0.536 322 P HA -0.119 nan 4.420 nan 0.000 0.218 322 P C 1.004 178.335 177.300 0.051 0.000 1.146 322 P CA 1.085 64.204 63.100 0.032 0.000 0.820 322 P CB 0.135 31.844 31.700 0.014 0.000 0.778 323 D N -2.558 117.887 120.400 0.075 0.000 2.219 323 D HA -0.136 4.505 4.640 0.002 0.000 0.205 323 D C 0.509 176.903 176.300 0.158 0.000 0.970 323 D CA 0.860 54.907 54.000 0.078 0.000 0.851 323 D CB -0.554 40.282 40.800 0.061 0.000 0.943 323 D HN 0.213 nan 8.370 nan 0.000 0.488 324 Y N 2.208 122.538 120.300 0.050 0.000 2.676 324 Y HA 0.202 4.753 4.550 0.002 0.000 0.338 324 Y C 1.040 176.986 175.900 0.076 0.000 1.057 324 Y CA -1.142 57.029 58.100 0.118 0.000 1.314 324 Y CB -0.316 38.227 38.460 0.138 0.000 1.164 324 Y HN -0.256 nan 8.280 nan 0.000 0.509 325 K N 1.510 121.994 120.400 0.141 0.000 2.077 325 K HA -0.209 4.112 4.320 0.002 0.000 0.213 325 K C 1.605 178.132 176.600 -0.122 0.000 1.051 325 K CA 2.490 58.772 56.287 -0.010 0.000 0.929 325 K CB -0.044 32.446 32.500 -0.017 0.000 0.715 325 K HN 0.547 nan 8.250 nan 0.000 0.451 326 T N 0.547 114.974 114.554 -0.212 0.000 2.881 326 T HA -0.139 4.211 4.350 0.002 0.000 0.270 326 T C 1.976 176.462 174.700 -0.358 0.000 1.068 326 T CA 1.471 63.413 62.100 -0.262 0.000 1.131 326 T CB -0.273 68.477 68.868 -0.197 0.000 0.871 326 T HN 0.410 nan 8.240 nan 0.000 0.479 327 S N 1.312 116.682 115.700 -0.551 0.000 2.442 327 S HA -0.049 4.422 4.470 0.002 0.000 0.236 327 S C 1.988 176.493 174.600 -0.159 0.000 1.007 327 S CA 0.500 58.493 58.200 -0.345 0.000 0.965 327 S CB -0.785 62.232 63.200 -0.305 0.000 0.773 327 S HN 0.539 nan 8.310 nan 0.000 0.504 328 I N 1.997 122.490 120.570 -0.128 0.000 2.127 328 I HA -0.150 4.021 4.170 0.002 0.000 0.241 328 I C 2.892 178.974 176.117 -0.058 0.000 1.075 328 I CA 1.560 62.818 61.300 -0.070 0.000 1.334 328 I CB -0.517 37.452 38.000 -0.052 0.000 1.040 328 I HN 0.479 nan 8.210 nan 0.000 0.405 329 A N 0.071 122.853 122.820 -0.063 0.000 2.251 329 A HA 0.106 4.427 4.320 0.002 0.000 0.209 329 A C 1.720 179.276 177.584 -0.046 0.000 1.187 329 A CA 0.227 52.237 52.037 -0.046 0.000 0.823 329 A CB -0.231 18.745 19.000 -0.040 0.000 0.846 329 A HN 0.332 nan 8.150 nan 0.000 0.486 330 R N 0.584 121.047 120.500 -0.063 0.000 2.696 330 R HA 0.178 4.519 4.340 0.002 0.000 0.355 330 R C -0.651 175.624 176.300 -0.042 0.000 1.138 330 R CA 0.383 56.450 56.100 -0.054 0.000 1.059 330 R CB 0.382 30.641 30.300 -0.067 0.000 1.380 330 R HN 0.446 nan 8.270 nan 0.000 0.578 331 S N -0.088 115.592 115.700 -0.033 0.000 2.594 331 S HA 0.549 5.019 4.470 0.002 0.000 0.296 331 S C -2.608 171.986 174.600 -0.010 0.000 1.124 331 S CA -1.749 56.441 58.200 -0.018 0.000 1.011 331 S CB 2.210 65.399 63.200 -0.018 0.000 1.016 331 S HN -0.127 nan 8.310 nan 0.000 0.485 332 P HA 0.322 nan 4.420 nan 0.000 0.268 332 P C 0.417 177.718 177.300 0.001 0.000 1.208 332 P CA -0.550 62.550 63.100 -0.001 0.000 0.777 332 P CB 0.508 32.210 31.700 0.003 0.000 0.875 333 R N -0.027 120.474 120.500 0.001 0.000 2.254 333 R HA 0.129 4.470 4.340 0.002 0.000 0.193 333 R C 0.641 176.944 176.300 0.005 0.000 0.929 333 R CA 0.538 56.640 56.100 0.002 0.000 1.038 333 R CB 0.032 30.332 30.300 0.000 0.000 1.009 333 R HN 0.581 nan 8.270 nan 0.000 0.512 334 Q N 0.397 120.201 119.800 0.005 0.000 2.317 334 Q HA 0.442 4.783 4.340 0.002 0.000 0.229 334 Q C -0.218 175.788 176.000 0.010 0.000 0.984 334 Q CA -0.295 55.513 55.803 0.007 0.000 0.911 334 Q CB 0.994 29.736 28.738 0.007 0.000 1.217 334 Q HN 0.039 nan 8.270 nan 0.000 0.501 335 A N 1.381 124.208 122.820 0.012 0.000 2.351 335 A HA 0.408 4.729 4.320 0.002 0.000 0.257 335 A C 0.051 177.644 177.584 0.015 0.000 1.087 335 A CA -0.498 51.548 52.037 0.015 0.000 0.798 335 A CB 0.148 19.158 19.000 0.016 0.000 1.033 335 A HN 0.649 nan 8.150 nan 0.000 0.488 336 L N 1.393 122.626 121.223 0.018 0.000 2.461 336 L HA 0.208 4.549 4.340 0.002 0.000 0.272 336 L C -0.241 176.640 176.870 0.018 0.000 1.197 336 L CA -0.399 54.451 54.840 0.017 0.000 0.836 336 L CB 0.633 42.704 42.059 0.020 0.000 1.105 336 L HN 0.402 nan 8.230 nan 0.000 0.477 337 V N 2.030 121.954 119.914 0.017 0.000 2.407 337 V HA 0.182 4.303 4.120 0.002 0.000 0.278 337 V C 0.297 176.404 176.094 0.020 0.000 1.037 337 V CA -0.396 61.914 62.300 0.018 0.000 0.900 337 V CB 1.368 33.200 31.823 0.015 0.000 0.983 337 V HN 0.792 nan 8.190 nan 0.000 0.459 338 S N 6.252 121.966 115.700 0.023 0.000 2.565 338 S HA 0.707 5.178 4.470 0.002 0.000 0.274 338 S C -0.155 174.460 174.600 0.026 0.000 1.309 338 S CA -0.377 57.839 58.200 0.027 0.000 1.043 338 S CB 0.720 63.938 63.200 0.030 0.000 0.939 338 S HN 0.706 nan 8.310 nan 0.000 0.504 339 I N 0.120 120.708 120.570 0.029 0.000 2.769 339 I HA 0.659 4.830 4.170 0.002 0.000 0.298 339 I C -2.545 173.593 176.117 0.035 0.000 1.128 339 I CA -2.540 58.777 61.300 0.029 0.000 1.031 339 I CB 1.704 39.719 38.000 0.025 0.000 1.235 339 I HN 0.381 nan 8.210 nan 0.000 0.423 340 P HA 0.181 nan 4.420 nan 0.000 0.272 340 P C -1.104 176.223 177.300 0.045 0.000 1.223 340 P CA -0.143 62.981 63.100 0.040 0.000 0.784 340 P CB 0.819 32.540 31.700 0.035 0.000 0.923 341 Q N 0.598 120.431 119.800 0.056 0.000 2.314 341 Q HA 0.368 4.709 4.340 0.002 0.000 0.258 341 Q C 0.429 176.462 176.000 0.056 0.000 0.954 341 Q CA -0.030 55.814 55.803 0.070 0.000 0.890 341 Q CB 0.805 29.607 28.738 0.107 0.000 1.210 341 Q HN 0.631 nan 8.270 nan 0.000 0.410 342 S N 1.092 116.824 115.700 0.055 0.000 2.704 342 S HA 0.357 4.828 4.470 0.002 0.000 0.296 342 S C 0.608 175.237 174.600 0.048 0.000 1.138 342 S CA -0.881 57.344 58.200 0.042 0.000 0.875 342 S CB 0.619 63.838 63.200 0.031 0.000 1.151 342 S HN 0.772 nan 8.310 nan 0.000 0.500 343 I N 1.436 122.028 120.570 0.037 0.000 2.381 343 I HA -0.180 3.991 4.170 0.002 0.000 0.255 343 I C 2.050 178.187 176.117 0.035 0.000 1.140 343 I CA 1.892 63.214 61.300 0.037 0.000 1.404 343 I CB -0.387 37.627 38.000 0.024 0.000 1.075 343 I HN 0.716 nan 8.210 nan 0.000 0.433 344 S N 0.377 116.093 115.700 0.028 0.000 2.383 344 S HA -0.201 4.270 4.470 0.002 0.000 0.229 344 S C 1.696 176.308 174.600 0.019 0.000 1.030 344 S CA 1.905 60.117 58.200 0.020 0.000 1.002 344 S CB -0.219 62.990 63.200 0.017 0.000 0.829 344 S HN 0.578 nan 8.310 nan 0.000 0.467 345 E N -0.052 120.167 120.200 0.030 0.000 2.364 345 E HA 0.044 4.395 4.350 0.002 0.000 0.196 345 E C 1.957 178.576 176.600 0.032 0.000 0.990 345 E CA 0.889 57.303 56.400 0.023 0.000 0.886 345 E CB -0.068 29.653 29.700 0.035 0.000 0.866 345 E HN 0.592 nan 8.360 nan 0.000 0.493 346 T N -1.733 112.883 114.554 0.104 0.000 3.107 346 T HA 0.089 4.440 4.350 0.002 0.000 0.249 346 T C 0.785 175.596 174.700 0.185 0.000 1.096 346 T CA 0.201 62.445 62.100 0.240 0.000 1.012 346 T CB -0.342 68.712 68.868 0.309 0.000 0.977 346 T HN 0.113 nan 8.240 nan 0.000 0.527 347 T N -1.981 112.614 114.554 0.069 0.000 2.930 347 T HA 0.809 5.160 4.350 0.002 0.000 0.290 347 T C -0.084 174.612 174.700 -0.006 0.000 1.052 347 T CA -0.520 61.605 62.100 0.042 0.000 1.017 347 T CB 2.006 70.891 68.868 0.028 0.000 1.137 347 T HN 0.462 nan 8.240 nan 0.000 0.511 348 G N 0.496 109.284 108.800 -0.019 0.000 2.608 348 G HA2 0.689 4.650 3.960 0.002 0.000 0.291 348 G HA3 0.689 4.650 3.960 0.002 0.000 0.291 348 G C -3.091 171.749 174.900 -0.100 0.000 1.425 348 G CA -1.183 43.889 45.100 -0.047 0.000 0.787 348 G HN 0.801 nan 8.290 nan 0.000 0.484 349 P HA 0.283 nan 4.420 nan 0.000 0.275 349 P C -1.109 175.888 177.300 -0.505 0.000 1.228 349 P CA -0.523 62.337 63.100 -0.400 0.000 0.786 349 P CB 1.306 32.647 31.700 -0.598 0.000 0.927 350 N N 1.590 120.002 118.700 -0.480 0.000 2.417 350 N HA 0.197 4.938 4.740 0.002 0.000 0.274 350 N C -0.751 174.513 175.510 -0.410 0.000 0.987 350 N CA -0.494 52.373 53.050 -0.304 0.000 0.912 350 N CB 0.435 38.840 38.487 -0.137 0.000 1.177 350 N HN 0.141 nan 8.380 nan 0.000 0.490 351 F N 1.408 121.382 119.950 0.039 0.000 2.645 351 F HA 0.245 4.773 4.527 0.001 0.000 0.300 351 F C 2.060 177.898 175.800 0.064 0.000 1.115 351 F CA -0.226 57.809 58.000 0.058 0.000 1.355 351 F CB 0.130 39.208 39.000 0.130 0.000 1.026 351 F HN 0.435 nan 8.300 nan 0.000 0.536 352 S N -0.759 114.974 115.700 0.056 0.000 2.400 352 S HA -0.231 4.240 4.470 0.002 0.000 0.232 352 S C 1.314 175.794 174.600 -0.200 0.000 1.025 352 S CA 1.485 59.628 58.200 -0.096 0.000 0.993 352 S CB -0.472 62.542 63.200 -0.310 0.000 0.808 352 S HN 0.572 nan 8.310 nan 0.000 0.478 353 H N -0.659 118.472 119.070 0.102 0.000 2.517 353 H HA 0.348 4.905 4.556 0.002 0.000 0.282 353 H C -0.062 175.263 175.328 -0.004 0.000 1.023 353 H CA -0.613 55.466 56.048 0.052 0.000 1.169 353 H CB 0.163 29.939 29.762 0.023 0.000 1.454 353 H HN 0.155 nan 8.280 nan 0.000 0.556 354 L N 1.401 122.630 121.223 0.011 0.000 2.426 354 L HA 0.235 4.576 4.340 0.002 0.000 0.271 354 L C 0.910 177.536 176.870 -0.406 0.000 1.169 354 L CA 0.025 54.706 54.840 -0.266 0.000 0.836 354 L CB 0.691 42.488 42.059 -0.436 0.000 1.112 354 L HN 0.172 nan 8.230 nan 0.000 0.465 355 G N 4.829 113.448 108.800 -0.303 0.000 2.530 355 G HA2 0.323 4.284 3.960 0.002 0.000 0.313 355 G HA3 0.323 4.284 3.960 0.002 0.000 0.313 355 G C -0.692 174.085 174.900 -0.205 0.000 0.971 355 G CA -0.371 44.634 45.100 -0.157 0.000 1.237 355 G HN 0.403 nan 8.290 nan 0.000 0.446 356 F N 1.692 121.671 119.950 0.049 0.000 2.396 356 F HA 0.478 5.006 4.527 0.002 0.000 0.343 356 F C 1.297 177.117 175.800 0.035 0.000 1.104 356 F CA -0.364 57.663 58.000 0.044 0.000 1.161 356 F CB 1.406 40.430 39.000 0.041 0.000 1.146 356 F HN 0.477 nan 8.300 nan 0.000 0.522 357 G N 0.866 109.800 108.800 0.223 0.000 2.606 357 G HA2 0.380 4.341 3.960 0.002 0.000 0.252 357 G HA3 0.380 4.341 3.960 0.002 0.000 0.252 357 G C 0.795 175.759 174.900 0.106 0.000 1.206 357 G CA -0.156 45.018 45.100 0.123 0.000 0.861 357 G HN 0.897 nan 8.290 nan 0.000 0.561 358 A N -0.181 122.619 122.820 -0.034 0.000 1.933 358 A HA -0.057 4.264 4.320 0.002 0.000 0.218 358 A C 1.561 179.092 177.584 -0.088 0.000 1.175 358 A CA 1.317 53.259 52.037 -0.158 0.000 0.628 358 A CB -0.324 18.398 19.000 -0.463 0.000 0.814 358 A HN 0.622 nan 8.150 nan 0.000 0.444 359 H N -0.681 118.492 119.070 0.172 0.000 2.469 359 H HA 0.166 4.723 4.556 0.001 0.000 0.286 359 H C 0.193 175.609 175.328 0.147 0.000 1.106 359 H CA -0.257 55.860 56.048 0.115 0.000 1.055 359 H CB 0.037 29.831 29.762 0.052 0.000 1.618 359 H HN 0.405 nan 8.280 nan 0.000 0.559 360 D N 0.176 120.795 120.400 0.365 0.000 2.178 360 D HA -0.135 4.506 4.640 0.002 0.000 0.201 360 D C 1.596 178.123 176.300 0.378 0.000 0.980 360 D CA 1.274 55.474 54.000 0.333 0.000 0.842 360 D CB -0.056 40.950 40.800 0.345 0.000 0.948 360 D HN 0.766 nan 8.370 nan 0.000 0.472 361 H N -2.422 116.783 119.070 0.225 0.000 2.520 361 H HA 0.309 4.866 4.556 0.001 0.000 0.284 361 H C -0.442 175.090 175.328 0.340 0.000 1.037 361 H CA -0.478 55.771 56.048 0.336 0.000 1.168 361 H CB 0.295 30.098 29.762 0.067 0.000 1.497 361 H HN -0.218 nan 8.280 nan 0.000 0.547 362 D N 1.206 121.477 120.400 -0.214 0.000 2.438 362 D HA 0.084 4.725 4.640 0.002 0.000 0.257 362 D C 0.437 176.727 176.300 -0.017 0.000 1.148 362 D CA -0.643 53.251 54.000 -0.177 0.000 0.902 362 D CB 0.923 41.523 40.800 -0.333 0.000 1.062 362 D HN 0.196 nan 8.370 nan 0.000 0.518 363 L N 2.912 124.165 121.223 0.050 0.000 2.549 363 L HA -0.043 4.297 4.340 0.002 0.000 0.229 363 L C 1.895 178.829 176.870 0.108 0.000 1.158 363 L CA 0.638 55.500 54.840 0.037 0.000 0.842 363 L CB -0.319 41.758 42.059 0.029 0.000 0.952 363 L HN 0.445 nan 8.230 nan 0.000 0.452 364 L N -1.567 119.709 121.223 0.088 0.000 2.270 364 L HA 0.001 4.342 4.340 0.002 0.000 0.210 364 L C 1.817 178.706 176.870 0.032 0.000 1.104 364 L CA 1.449 56.343 54.840 0.091 0.000 0.804 364 L CB -0.202 41.888 42.059 0.053 0.000 0.937 364 L HN 0.201 nan 8.230 nan 0.000 0.450 365 L N -1.006 120.189 121.223 -0.047 0.000 2.781 365 L HA 0.163 4.504 4.340 0.002 0.000 0.245 365 L C 1.467 178.317 176.870 -0.033 0.000 1.118 365 L CA 0.108 54.877 54.840 -0.118 0.000 0.918 365 L CB -0.235 41.563 42.059 -0.435 0.000 1.246 365 L HN 0.281 nan 8.230 nan 0.000 0.526 366 N N 0.396 119.119 118.700 0.037 0.000 2.515 366 N HA -0.097 4.644 4.740 0.002 0.000 0.185 366 N C 0.268 175.865 175.510 0.144 0.000 1.109 366 N CA 0.366 53.482 53.050 0.110 0.000 0.903 366 N CB 0.018 38.580 38.487 0.125 0.000 0.969 366 N HN 0.177 nan 8.380 nan 0.000 0.450 372 L N 2.534 123.782 121.223 0.042 0.000 2.334 372 L HA 0.565 4.906 4.340 0.002 0.000 0.277 372 L C -1.731 175.176 176.870 0.061 0.000 1.075 372 L CA -2.118 52.752 54.840 0.050 0.000 0.804 372 L CB 0.743 42.818 42.059 0.028 0.000 1.174 372 L HN 0.292 nan 8.230 nan 0.000 0.438 373 P HA 0.183 nan 4.420 nan 0.000 0.269 373 P C -0.446 176.846 177.300 -0.014 0.000 1.215 373 P CA -0.084 63.058 63.100 0.069 0.000 0.780 373 P CB 0.571 32.350 31.700 0.133 0.000 0.898 374 I N 1.167 121.705 120.570 -0.053 0.000 2.365 374 I HA 0.607 4.778 4.170 0.002 0.000 0.291 374 I C 1.066 177.105 176.117 -0.130 0.000 1.004 374 I CA 0.767 62.025 61.300 -0.070 0.000 1.311 374 I CB 0.703 38.670 38.000 -0.055 0.000 1.401 374 I HN 0.633 nan 8.210 nan 0.000 0.491 375 G N 4.491 113.225 108.800 -0.111 0.000 2.369 375 G HA2 0.010 3.971 3.960 0.002 0.000 0.307 375 G HA3 0.010 3.971 3.960 0.002 0.000 0.307 375 G C -1.427 173.409 174.900 -0.107 0.000 1.327 375 G CA -1.018 43.996 45.100 -0.142 0.000 0.963 375 G HN 0.523 nan 8.290 nan 0.000 0.590 376 E N 0.643 120.774 120.200 -0.115 0.000 2.217 376 E HA 0.331 4.682 4.350 0.002 0.000 0.279 376 E C 0.358 176.928 176.600 -0.051 0.000 1.068 376 E CA -0.150 56.205 56.400 -0.075 0.000 0.882 376 E CB 0.831 30.480 29.700 -0.085 0.000 1.039 376 E HN 0.381 nan 8.360 nan 0.000 0.418 377 R N 3.369 123.861 120.500 -0.014 0.000 2.370 377 R HA 0.295 4.636 4.340 0.002 0.000 0.309 377 R C 0.116 176.451 176.300 0.060 0.000 1.059 377 R CA 0.126 56.239 56.100 0.020 0.000 0.981 377 R CB -0.093 30.220 30.300 0.022 0.000 0.972 377 R HN 0.525 nan 8.270 nan 0.000 0.437 378 I N -0.790 119.838 120.570 0.097 0.000 2.913 378 I HA 0.502 4.673 4.170 0.002 0.000 0.302 378 I C -0.841 175.397 176.117 0.201 0.000 1.246 378 I CA -1.213 60.190 61.300 0.171 0.000 1.010 378 I CB 2.003 40.151 38.000 0.247 0.000 1.259 378 I HN 0.376 nan 8.210 nan 0.000 0.434 379 I N 4.712 125.414 120.570 0.219 0.000 2.359 379 I HA 0.456 4.627 4.170 0.002 0.000 0.294 379 I C -0.634 175.671 176.117 0.312 0.000 0.987 379 I CA -0.990 60.448 61.300 0.231 0.000 1.225 379 I CB 1.898 39.992 38.000 0.157 0.000 1.366 379 I HN 0.324 nan 8.210 nan 0.000 0.466 380 V N 6.202 126.346 119.914 0.382 0.000 2.378 380 V HA 0.778 4.899 4.120 0.002 0.000 0.288 380 V C 0.107 176.449 176.094 0.412 0.000 1.016 380 V CA -0.313 62.262 62.300 0.459 0.000 0.840 380 V CB 1.068 33.224 31.823 0.554 0.000 0.994 380 V HN 0.857 nan 8.190 nan 0.000 0.431 381 A N 3.584 126.519 122.820 0.192 0.000 2.532 381 A HA 1.091 5.412 4.320 0.002 0.000 0.290 381 A C 0.004 177.404 177.584 -0.306 0.000 1.143 381 A CA -0.110 51.817 52.037 -0.183 0.000 0.728 381 A CB 2.242 21.195 19.000 -0.079 0.000 1.317 381 A HN 1.487 nan 8.150 nan 0.000 0.414 382 G N -0.509 107.886 108.800 -0.675 0.000 2.325 382 G HA2 0.521 4.482 3.960 0.002 0.000 0.295 382 G HA3 0.521 4.482 3.960 0.002 0.000 0.295 382 G C -1.563 173.144 174.900 -0.322 0.000 1.274 382 G CA -0.692 44.217 45.100 -0.317 0.000 0.857 382 G HN 0.760 nan 8.290 nan 0.000 0.499 383 R N -1.130 119.248 120.500 -0.202 0.000 2.807 383 R HA 0.712 5.053 4.340 0.002 0.000 0.276 383 R C -1.262 174.973 176.300 -0.109 0.000 0.979 383 R CA -0.656 55.243 56.100 -0.336 0.000 0.928 383 R CB 2.380 32.306 30.300 -0.622 0.000 1.191 383 R HN 0.405 nan 8.270 nan 0.000 0.471 384 V N 4.419 124.289 119.914 -0.073 0.000 2.357 384 V HA 0.426 4.547 4.120 0.002 0.000 0.284 384 V C -0.043 176.017 176.094 -0.055 0.000 1.018 384 V CA -0.588 61.696 62.300 -0.026 0.000 0.841 384 V CB 1.208 33.056 31.823 0.041 0.000 0.991 384 V HN 0.599 nan 8.190 nan 0.000 0.437 385 V N 1.443 121.326 119.914 -0.051 0.000 3.155 385 V HA 0.876 4.997 4.120 0.002 0.000 0.313 385 V C -0.706 175.390 176.094 0.004 0.000 1.162 385 V CA -0.778 61.506 62.300 -0.028 0.000 1.048 385 V CB 2.316 34.111 31.823 -0.047 0.000 1.092 385 V HN 0.778 nan 8.190 nan 0.000 0.447 386 D N 0.051 120.473 120.400 0.036 0.000 2.549 386 D HA 0.304 4.944 4.640 0.002 0.000 0.270 386 D C 0.742 177.041 176.300 -0.001 0.000 1.181 386 D CA -0.401 53.635 54.000 0.060 0.000 1.070 386 D CB 1.118 42.005 40.800 0.145 0.000 1.154 386 D HN 0.613 nan 8.370 nan 0.000 0.602 387 Q N -1.372 118.386 119.800 -0.069 0.000 2.224 387 Q HA -0.126 4.215 4.340 0.002 0.000 0.203 387 Q C 0.977 176.814 176.000 -0.272 0.000 0.970 387 Q CA 1.159 56.831 55.803 -0.217 0.000 0.865 387 Q CB -0.293 28.254 28.738 -0.318 0.000 0.922 387 Q HN 0.513 nan 8.270 nan 0.000 0.445 388 Y N -0.650 119.639 120.300 -0.018 0.000 2.529 388 Y HA 0.148 4.699 4.550 0.002 0.000 0.290 388 Y C 1.535 177.422 175.900 -0.021 0.000 1.177 388 Y CA 0.586 58.673 58.100 -0.022 0.000 1.305 388 Y CB 0.352 38.800 38.460 -0.020 0.000 1.047 388 Y HN 0.194 nan 8.280 nan 0.000 0.522 389 G N 0.606 109.454 108.800 0.080 0.000 2.141 389 G HA2 -0.325 3.636 3.960 0.002 0.000 0.242 389 G HA3 -0.325 3.636 3.960 0.002 0.000 0.242 389 G C 0.243 175.170 174.900 0.045 0.000 0.982 389 G CA 0.124 45.248 45.100 0.040 0.000 0.662 389 G HN 0.370 nan 8.290 nan 0.000 0.527 390 K N 1.005 121.449 120.400 0.074 0.000 2.205 390 K HA 0.551 4.872 4.320 0.002 0.000 0.279 390 K C -2.329 174.288 176.600 0.028 0.000 1.027 390 K CA -2.011 54.306 56.287 0.050 0.000 0.932 390 K CB 1.244 33.784 32.500 0.065 0.000 1.032 390 K HN 0.030 nan 8.250 nan 0.000 0.466 391 P HA -0.005 nan 4.420 nan 0.000 0.271 391 P C -1.136 176.172 177.300 0.013 0.000 1.218 391 P CA -0.457 62.632 63.100 -0.018 0.000 0.780 391 P CB 0.784 32.468 31.700 -0.027 0.000 0.901 392 V N 4.687 124.609 119.914 0.013 0.000 2.239 392 V HA 0.252 4.373 4.120 0.002 0.000 0.267 392 V C -1.804 174.316 176.094 0.042 0.000 1.056 392 V CA -1.713 60.613 62.300 0.043 0.000 0.830 392 V CB 0.582 32.439 31.823 0.057 0.000 1.090 392 V HN 0.583 nan 8.190 nan 0.000 0.459 393 P HA 0.201 nan 4.420 nan 0.000 0.276 393 P C -0.079 177.254 177.300 0.055 0.000 1.244 393 P CA -0.214 62.913 63.100 0.045 0.000 0.801 393 P CB 0.449 32.172 31.700 0.039 0.000 1.006 394 N N -2.388 116.344 118.700 0.053 0.000 2.707 394 N HA -0.164 4.577 4.740 0.002 0.000 0.253 394 N C -0.188 175.386 175.510 0.106 0.000 0.998 394 N CA 0.823 53.911 53.050 0.064 0.000 0.751 394 N CB -1.601 36.914 38.487 0.046 0.000 0.920 394 N HN 0.462 nan 8.380 nan 0.000 0.539 395 T N 0.047 114.669 114.554 0.112 0.000 2.945 395 T HA 0.596 4.947 4.350 0.002 0.000 0.286 395 T C -0.555 174.243 174.700 0.163 0.000 1.025 395 T CA -0.782 61.412 62.100 0.157 0.000 1.039 395 T CB 1.088 70.028 68.868 0.122 0.000 1.068 395 T HN 0.228 nan 8.240 nan 0.000 0.497 396 L N 4.776 126.124 121.223 0.207 0.000 2.275 396 L HA 0.651 4.992 4.340 0.002 0.000 0.288 396 L C -1.091 175.826 176.870 0.077 0.000 1.046 396 L CA -0.188 54.721 54.840 0.115 0.000 0.805 396 L CB 0.870 42.899 42.059 -0.050 0.000 1.193 396 L HN 0.362 nan 8.230 nan 0.000 0.426 397 V N 4.969 124.931 119.914 0.079 0.000 2.384 397 V HA 0.507 4.628 4.120 0.002 0.000 0.287 397 V C -0.274 175.909 176.094 0.149 0.000 1.020 397 V CA -0.645 61.719 62.300 0.107 0.000 0.850 397 V CB 1.305 33.159 31.823 0.052 0.000 0.987 397 V HN 0.779 nan 8.190 nan 0.000 0.436 398 E N 4.912 125.156 120.200 0.073 0.000 2.212 398 E HA 0.811 5.162 4.350 0.002 0.000 0.268 398 E C -0.729 175.787 176.600 -0.141 0.000 0.902 398 E CA -0.810 55.613 56.400 0.038 0.000 0.779 398 E CB 2.369 32.115 29.700 0.076 0.000 1.172 398 E HN 0.749 nan 8.360 nan 0.000 0.409 399 M N 0.531 119.969 119.600 -0.270 0.000 2.531 399 M HA 0.758 5.239 4.480 0.002 0.000 0.286 399 M C -1.880 174.384 176.300 -0.059 0.000 1.232 399 M CA -0.696 54.291 55.300 -0.520 0.000 0.877 399 M CB 1.256 33.032 32.600 -1.373 0.000 1.726 399 M HN 0.582 nan 8.290 nan 0.000 0.463 400 W N 0.780 121.929 121.300 -0.251 0.000 3.167 400 W HA 0.855 5.517 4.660 0.002 0.000 0.324 400 W C -1.799 174.743 176.519 0.040 0.000 1.230 400 W CA -0.451 56.835 57.345 -0.098 0.000 1.184 400 W CB 0.925 30.363 29.460 -0.038 0.000 1.414 400 W HN 1.191 nan 8.180 nan 0.000 0.551 401 Q N 1.418 121.319 119.800 0.168 0.000 2.804 401 Q HA 0.750 5.091 4.340 0.002 0.000 0.302 401 Q C -1.334 174.517 176.000 -0.248 0.000 0.885 401 Q CA -1.160 54.633 55.803 -0.018 0.000 0.759 401 Q CB 1.301 29.981 28.738 -0.097 0.000 1.465 401 Q HN 0.957 nan 8.270 nan 0.000 0.432 402 A N 0.998 123.390 122.820 -0.712 0.000 2.249 402 A HA 0.586 4.907 4.320 0.002 0.000 0.281 402 A C -0.181 177.246 177.584 -0.261 0.000 1.127 402 A CA 0.031 51.595 52.037 -0.787 0.000 0.833 402 A CB -0.055 18.356 19.000 -0.983 0.000 1.140 402 A HN 0.823 nan 8.150 nan 0.000 0.502 403 N N -1.078 117.478 118.700 -0.240 0.000 2.418 403 N HA 0.393 5.134 4.740 0.002 0.000 0.283 403 N C 0.880 176.170 175.510 -0.367 0.000 1.267 403 N CA 0.192 52.989 53.050 -0.422 0.000 0.975 403 N CB 0.111 38.446 38.487 -0.253 0.000 1.167 403 N HN 0.637 nan 8.380 nan 0.000 0.581 404 A N -1.186 121.396 122.820 -0.397 0.000 2.032 404 A HA -0.010 4.311 4.320 0.002 0.000 0.221 404 A C 1.746 179.246 177.584 -0.140 0.000 1.165 404 A CA 1.813 53.692 52.037 -0.263 0.000 0.645 404 A CB -1.484 17.375 19.000 -0.235 0.000 0.807 404 A HN 0.833 nan 8.150 nan 0.000 0.453 405 G N -2.598 106.148 108.800 -0.090 0.000 3.088 405 G HA2 0.394 4.355 3.960 0.002 0.000 0.217 405 G HA3 0.394 4.355 3.960 0.002 0.000 0.217 405 G C 1.070 176.058 174.900 0.147 0.000 1.159 405 G CA 0.472 45.583 45.100 0.019 0.000 0.760 405 G HN 1.601 nan 8.290 nan 0.000 0.550 406 G N -0.354 108.482 108.800 0.061 0.000 2.141 406 G HA2 -0.258 3.703 3.960 0.002 0.000 0.242 406 G HA3 -0.258 3.703 3.960 0.002 0.000 0.242 406 G C 0.356 175.333 174.900 0.127 0.000 0.982 406 G CA 0.256 45.445 45.100 0.148 0.000 0.662 406 G HN 0.691 nan 8.290 nan 0.000 0.527 407 R N -0.036 120.493 120.500 0.048 0.000 2.312 407 R HA 0.679 5.020 4.340 0.002 0.000 0.311 407 R C -0.466 175.808 176.300 -0.043 0.000 1.004 407 R CA -0.809 55.337 56.100 0.076 0.000 0.902 407 R CB 0.190 30.531 30.300 0.069 0.000 1.073 407 R HN 0.167 nan 8.270 nan 0.000 0.457 408 Y N 2.152 122.462 120.300 0.015 0.000 2.352 408 Y HA 0.381 4.931 4.550 0.001 0.000 0.326 408 Y C 0.725 176.652 175.900 0.045 0.000 1.166 408 Y CA -0.419 57.696 58.100 0.025 0.000 1.182 408 Y CB 1.364 39.816 38.460 -0.014 0.000 1.216 408 Y HN 0.388 nan 8.280 nan 0.000 0.474 409 R N 3.626 124.244 120.500 0.198 0.000 2.825 409 R HA 0.173 4.514 4.340 0.002 0.000 0.261 409 R C -1.463 174.917 176.300 0.133 0.000 1.341 409 R CA 0.003 56.154 56.100 0.086 0.000 1.353 409 R CB -0.431 29.829 30.300 -0.066 0.000 1.191 409 R HN 0.692 nan 8.270 nan 0.000 0.590 410 H N 1.791 120.891 119.070 0.050 0.000 3.086 410 H HA 0.119 4.676 4.556 0.002 0.000 0.353 410 H C -0.119 175.219 175.328 0.017 0.000 1.134 410 H CA -0.590 55.466 56.048 0.013 0.000 1.248 410 H CB 1.455 31.210 29.762 -0.012 0.000 1.878 410 H HN 0.302 nan 8.280 nan 0.000 0.527 411 K N 2.182 122.611 120.400 0.049 0.000 2.052 411 K HA -0.230 4.091 4.320 0.002 0.000 0.215 411 K C 1.225 177.954 176.600 0.214 0.000 1.053 411 K CA 2.399 58.747 56.287 0.101 0.000 0.934 411 K CB -0.060 32.448 32.500 0.014 0.000 0.717 411 K HN 0.586 nan 8.250 nan 0.000 0.450 412 N N 0.720 119.662 118.700 0.403 0.000 2.573 412 N HA -0.110 4.631 4.740 0.002 0.000 0.187 412 N C -0.010 175.548 175.510 0.080 0.000 1.107 412 N CA -0.033 53.114 53.050 0.161 0.000 0.918 412 N CB 0.034 38.556 38.487 0.060 0.000 0.966 412 N HN 0.157 nan 8.380 nan 0.000 0.448 413 D N 0.937 121.406 120.400 0.116 0.000 2.411 413 D HA 0.092 4.733 4.640 0.002 0.000 0.225 413 D C -0.003 176.372 176.300 0.126 0.000 1.156 413 D CA -0.372 53.688 54.000 0.101 0.000 0.874 413 D CB 0.446 41.321 40.800 0.125 0.000 1.034 413 D HN -0.112 nan 8.370 nan 0.000 0.502 414 R N 3.311 123.884 120.500 0.122 0.000 2.609 414 R HA 0.089 4.429 4.340 0.002 0.000 0.326 414 R C -0.230 176.168 176.300 0.163 0.000 1.090 414 R CA -0.715 55.454 56.100 0.115 0.000 1.072 414 R CB -1.232 29.119 30.300 0.084 0.000 1.330 414 R HN 0.427 nan 8.270 nan 0.000 0.572 415 Y N 2.197 122.527 120.300 0.050 0.000 2.497 415 Y HA -0.028 4.523 4.550 0.002 0.000 0.334 415 Y C 1.661 177.593 175.900 0.054 0.000 1.199 415 Y CA -0.803 57.329 58.100 0.054 0.000 1.425 415 Y CB 0.867 39.370 38.460 0.071 0.000 1.291 415 Y HN 0.141 nan 8.280 nan 0.000 0.562 416 L N 3.327 124.351 121.223 -0.332 0.000 2.456 416 L HA 0.220 4.561 4.340 0.002 0.000 0.224 416 L C 0.585 177.183 176.870 -0.453 0.000 1.148 416 L CA 0.863 55.504 54.840 -0.332 0.000 0.825 416 L CB -1.028 40.943 42.059 -0.147 0.000 0.937 416 L HN 0.649 nan 8.230 nan 0.000 0.450 417 A N 2.449 124.790 122.820 -0.797 0.000 2.409 417 A HA 0.504 4.825 4.320 0.002 0.000 0.262 417 A C -2.050 175.419 177.584 -0.191 0.000 1.113 417 A CA -1.251 50.544 52.037 -0.404 0.000 0.790 417 A CB -0.446 18.333 19.000 -0.369 0.000 1.046 417 A HN 0.264 nan 8.150 nan 0.000 0.496 418 P HA 0.140 nan 4.420 nan 0.000 0.270 418 P C -0.342 176.942 177.300 -0.027 0.000 1.223 418 P CA -0.039 63.029 63.100 -0.053 0.000 0.785 418 P CB 0.580 32.257 31.700 -0.037 0.000 0.923 419 L N 1.159 122.382 121.223 0.000 0.000 2.439 419 L HA 0.234 4.575 4.340 0.002 0.000 0.261 419 L C 0.957 177.843 176.870 0.028 0.000 1.153 419 L CA -0.122 54.730 54.840 0.020 0.000 0.808 419 L CB 0.270 42.351 42.059 0.036 0.000 1.126 419 L HN 0.372 nan 8.230 nan 0.000 0.460 420 D N 2.733 123.159 120.400 0.044 0.000 2.349 420 D HA 0.203 4.844 4.640 0.002 0.000 0.232 420 D C -1.679 174.704 176.300 0.139 0.000 1.071 420 D CA -2.118 51.923 54.000 0.069 0.000 0.832 420 D CB 1.760 42.584 40.800 0.040 0.000 1.086 420 D HN 0.162 nan 8.370 nan 0.000 0.504 421 P HA -0.108 nan 4.420 nan 0.000 0.221 421 P C 0.023 177.540 177.300 0.362 0.000 1.145 421 P CA 0.920 64.159 63.100 0.233 0.000 0.795 421 P CB 0.296 32.078 31.700 0.136 0.000 0.775 422 N N -1.866 117.016 118.700 0.303 0.000 2.251 422 N HA 0.184 4.925 4.740 0.002 0.000 0.217 422 N C -0.671 175.108 175.510 0.448 0.000 1.124 422 N CA -0.280 52.988 53.050 0.365 0.000 0.843 422 N CB -0.031 38.577 38.487 0.201 0.000 1.024 422 N HN 0.071 nan 8.380 nan 0.000 0.501 423 F N -0.780 119.233 119.950 0.104 0.000 2.561 423 F HA 0.570 5.097 4.527 0.001 0.000 0.313 423 F C 0.815 176.176 175.800 -0.731 0.000 1.126 423 F CA -0.872 57.024 58.000 -0.174 0.000 0.918 423 F CB 1.491 40.417 39.000 -0.123 0.000 1.199 423 F HN -0.090 nan 8.300 nan 0.000 0.444 424 G N 1.657 109.671 108.800 -1.309 0.000 2.763 424 G HA2 0.382 4.343 3.960 0.002 0.000 0.205 424 G HA3 0.382 4.343 3.960 0.002 0.000 0.205 424 G C 0.944 175.306 174.900 -0.896 0.000 1.137 424 G CA 0.243 44.601 45.100 -1.236 0.000 0.839 424 G HN 1.739 nan 8.290 nan 0.000 0.596 425 G N -1.229 106.855 108.800 -1.194 0.000 2.134 425 G HA2 -0.055 3.906 3.960 0.002 0.000 0.209 425 G HA3 -0.055 3.906 3.960 0.002 0.000 0.209 425 G C -0.187 174.564 174.900 -0.247 0.000 0.993 425 G CA 0.058 44.759 45.100 -0.666 0.000 0.669 425 G HN 1.050 nan 8.290 nan 0.000 0.519 426 V N -0.451 119.322 119.914 -0.234 0.000 2.735 426 V HA 0.977 5.098 4.120 0.002 0.000 0.310 426 V C 0.595 176.645 176.094 -0.074 0.000 1.061 426 V CA -0.024 62.226 62.300 -0.082 0.000 0.913 426 V CB 1.862 33.654 31.823 -0.051 0.000 1.005 426 V HN 1.189 nan 8.190 nan 0.000 0.428 427 G N 3.131 111.888 108.800 -0.072 0.000 2.692 427 G HA2 0.878 4.839 3.960 0.002 0.000 0.291 427 G HA3 0.878 4.839 3.960 0.002 0.000 0.291 427 G C -1.427 173.549 174.900 0.126 0.000 1.423 427 G CA -0.971 44.144 45.100 0.026 0.000 0.843 427 G HN 0.951 nan 8.290 nan 0.000 0.486 428 R N -1.939 118.817 120.500 0.427 0.000 2.663 428 R HA 0.753 5.094 4.340 0.002 0.000 0.267 428 R C -1.605 174.897 176.300 0.337 0.000 1.038 428 R CA -0.847 55.495 56.100 0.403 0.000 0.886 428 R CB 1.333 31.803 30.300 0.285 0.000 1.249 428 R HN 1.030 nan 8.270 nan 0.000 0.463 429 C N 2.472 121.828 119.300 0.094 0.000 3.090 429 C HA 0.633 5.094 4.460 0.002 0.000 0.347 429 C C -1.531 173.292 174.990 -0.278 0.000 1.147 429 C CA -0.725 58.135 59.018 -0.264 0.000 1.305 429 C CB 1.614 29.073 27.740 -0.468 0.000 1.692 429 C HN 0.920 nan 8.230 nan 0.000 0.506 430 L N 5.217 126.155 121.223 -0.474 0.000 2.289 430 L HA 0.646 4.987 4.340 0.002 0.000 0.285 430 L C 0.976 177.780 176.870 -0.110 0.000 1.049 430 L CA 0.561 55.260 54.840 -0.235 0.000 0.804 430 L CB 1.847 43.722 42.059 -0.307 0.000 1.195 430 L HN 0.944 nan 8.230 nan 0.000 0.428 431 T N 0.446 115.003 114.554 0.005 0.000 2.932 431 T HA 0.225 4.576 4.350 0.002 0.000 0.312 431 T C 0.114 174.832 174.700 0.030 0.000 1.071 431 T CA -0.472 61.659 62.100 0.053 0.000 1.128 431 T CB 0.361 69.282 68.868 0.090 0.000 0.984 431 T HN 0.710 nan 8.240 nan 0.000 0.549 432 D N 1.408 121.840 120.400 0.053 0.000 2.440 432 D HA 0.201 4.841 4.640 0.002 0.000 0.269 432 D C 1.475 177.813 176.300 0.063 0.000 1.249 432 D CA -0.629 53.400 54.000 0.049 0.000 1.055 432 D CB -0.169 40.664 40.800 0.055 0.000 1.104 432 D HN 0.376 nan 8.370 nan 0.000 0.561 433 S N -1.384 114.352 115.700 0.061 0.000 2.383 433 S HA -0.144 4.327 4.470 0.002 0.000 0.229 433 S C 1.078 175.721 174.600 0.071 0.000 1.030 433 S CA 1.122 59.356 58.200 0.057 0.000 1.002 433 S CB -0.381 62.847 63.200 0.047 0.000 0.829 433 S HN 0.462 nan 8.310 nan 0.000 0.467 434 D N -0.254 120.219 120.400 0.123 0.000 2.328 434 D HA 0.186 4.827 4.640 0.002 0.000 0.226 434 D C 1.188 177.492 176.300 0.006 0.000 1.066 434 D CA 0.554 54.644 54.000 0.149 0.000 0.861 434 D CB 0.326 41.334 40.800 0.347 0.000 0.912 434 D HN 0.507 nan 8.370 nan 0.000 0.521 435 G N 0.989 109.789 108.800 0.000 0.000 2.136 435 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 435 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 435 G C -0.121 174.682 174.900 -0.162 0.000 0.989 435 G CA -0.126 44.925 45.100 -0.083 0.000 0.682 435 G HN 0.298 nan 8.290 nan 0.000 0.522 436 Y N -0.038 120.274 120.300 0.021 0.000 2.310 436 Y HA 0.616 5.167 4.550 0.001 0.000 0.326 436 Y C 0.614 176.513 175.900 -0.000 0.000 1.151 436 Y CA -0.457 57.625 58.100 -0.029 0.000 1.195 436 Y CB 0.933 39.348 38.460 -0.074 0.000 1.210 436 Y HN 0.428 nan 8.280 nan 0.000 0.483 437 Y N -0.708 119.656 120.300 0.105 0.000 2.605 437 Y HA 0.847 5.398 4.550 0.001 0.000 0.343 437 Y C -0.933 174.940 175.900 -0.045 0.000 1.036 437 Y CA -1.560 56.512 58.100 -0.048 0.000 1.065 437 Y CB 1.725 40.146 38.460 -0.064 0.000 1.288 437 Y HN 0.470 nan 8.280 nan 0.000 0.481 438 S N 1.225 116.865 115.700 -0.099 0.000 2.537 438 S HA 0.812 5.283 4.470 0.002 0.000 0.271 438 S C -1.983 172.508 174.600 -0.181 0.000 1.148 438 S CA -0.659 57.499 58.200 -0.070 0.000 0.868 438 S CB 1.256 64.450 63.200 -0.009 0.000 1.115 438 S HN 0.620 nan 8.310 nan 0.000 0.461 439 F N 0.839 121.002 119.950 0.355 0.000 2.588 439 F HA 0.701 5.228 4.527 0.001 0.000 0.314 439 F C 0.254 176.173 175.800 0.198 0.000 1.069 439 F CA -0.742 57.427 58.000 0.283 0.000 0.931 439 F CB 2.189 41.349 39.000 0.267 0.000 1.260 439 F HN 0.728 nan 8.300 nan 0.000 0.465 440 R N 1.318 122.017 120.500 0.332 0.000 2.480 440 R HA 0.721 5.062 4.340 0.002 0.000 0.306 440 R C -1.145 175.273 176.300 0.197 0.000 0.958 440 R CA 0.010 56.233 56.100 0.204 0.000 0.861 440 R CB 1.985 32.349 30.300 0.107 0.000 1.171 440 R HN 0.896 nan 8.270 nan 0.000 0.445 441 T N 2.999 117.668 114.554 0.191 0.000 2.637 441 T HA 0.503 4.854 4.350 0.002 0.000 0.303 441 T C -1.402 173.368 174.700 0.116 0.000 1.288 441 T CA -0.611 61.608 62.100 0.198 0.000 1.040 441 T CB 0.799 69.791 68.868 0.206 0.000 1.644 441 T HN 0.548 nan 8.240 nan 0.000 0.480 442 I N 0.024 120.622 120.570 0.048 0.000 2.603 442 I HA 0.703 4.873 4.170 0.002 0.000 0.300 442 I C -0.309 175.703 176.117 -0.176 0.000 1.017 442 I CA -1.069 60.153 61.300 -0.130 0.000 1.098 442 I CB 1.549 39.358 38.000 -0.317 0.000 1.279 442 I HN 0.516 nan 8.210 nan 0.000 0.437 443 K N 6.077 126.344 120.400 -0.222 0.000 2.379 443 K HA 0.367 4.688 4.320 0.002 0.000 0.284 443 K C -2.279 174.110 176.600 -0.352 0.000 1.044 443 K CA -1.422 54.645 56.287 -0.367 0.000 0.974 443 K CB 0.563 32.769 32.500 -0.491 0.000 0.962 443 K HN 0.496 nan 8.250 nan 0.000 0.474 444 P HA 0.108 nan 4.420 nan 0.000 0.274 444 P C -0.342 176.827 177.300 -0.218 0.000 1.237 444 P CA -0.407 62.534 63.100 -0.265 0.000 0.793 444 P CB 1.059 32.612 31.700 -0.244 0.000 0.977 445 G N 1.440 110.154 108.800 -0.143 0.000 2.437 445 G HA2 0.542 4.503 3.960 0.002 0.000 0.319 445 G HA3 0.542 4.503 3.960 0.002 0.000 0.319 445 G C -2.562 172.379 174.900 0.068 0.000 1.158 445 G CA -1.567 43.511 45.100 -0.037 0.000 0.899 445 G HN 0.354 nan 8.290 nan 0.000 0.502 446 P HA 0.220 nan 4.420 nan 0.000 0.273 446 P C -0.973 176.546 177.300 0.364 0.000 1.250 446 P CA 0.030 63.270 63.100 0.234 0.000 0.793 446 P CB 0.826 32.657 31.700 0.219 0.000 1.011 447 H N -2.245 116.993 119.070 0.279 0.000 2.974 447 H HA 0.596 5.153 4.556 0.002 0.000 0.366 447 H C -3.002 172.246 175.328 -0.133 0.000 1.155 447 H CA -2.448 53.626 56.048 0.044 0.000 1.186 447 H CB 1.183 30.927 29.762 -0.029 0.000 1.799 447 H HN 0.134 nan 8.280 nan 0.000 0.541 448 P HA 0.117 nan 4.420 nan 0.000 0.278 448 P C -0.869 176.296 177.300 -0.225 0.000 1.238 448 P CA -0.134 62.353 63.100 -1.022 0.000 0.794 448 P CB 0.991 31.723 31.700 -1.613 0.000 0.955 449 W N 1.393 122.422 121.300 -0.452 0.000 3.118 449 W HA 0.415 5.075 4.660 0.001 0.000 0.328 449 W C -1.034 175.383 176.519 -0.170 0.000 1.239 449 W CA -1.258 55.969 57.345 -0.197 0.000 1.176 449 W CB 0.483 29.887 29.460 -0.093 0.000 1.433 449 W HN 0.211 nan 8.180 nan 0.000 0.562 450 R N 2.849 123.281 120.500 -0.114 0.000 2.893 450 R HA 0.088 4.428 4.340 0.002 0.000 0.243 450 R C -0.065 175.987 176.300 -0.413 0.000 1.481 450 R CA 0.162 56.118 56.100 -0.239 0.000 1.250 450 R CB 0.005 30.248 30.300 -0.097 0.000 1.213 450 R HN 0.506 nan 8.270 nan 0.000 0.609 451 N N 0.918 119.167 118.700 -0.751 0.000 2.871 451 N HA 0.136 4.877 4.740 0.002 0.000 0.204 451 N C 0.678 175.934 175.510 -0.424 0.000 1.233 451 N CA 0.356 52.954 53.050 -0.754 0.000 1.124 451 N CB 0.135 37.744 38.487 -1.463 0.000 1.414 451 N HN 0.354 nan 8.380 nan 0.000 0.511 452 G N -0.338 108.208 108.800 -0.424 0.000 2.563 452 G HA2 0.288 4.248 3.960 0.002 0.000 0.283 452 G HA3 0.288 4.248 3.960 0.002 0.000 0.283 452 G C -1.773 172.991 174.900 -0.227 0.000 1.309 452 G CA -0.649 44.313 45.100 -0.230 0.000 1.022 452 G HN 0.325 nan 8.290 nan 0.000 0.501 453 P HA -0.013 nan 4.420 nan 0.000 0.223 453 P C 0.506 177.750 177.300 -0.093 0.000 1.151 453 P CA 1.061 64.098 63.100 -0.106 0.000 0.787 453 P CB 0.329 31.995 31.700 -0.057 0.000 0.788 454 N N -0.408 118.248 118.700 -0.074 0.000 2.664 454 N HA 0.089 4.829 4.740 0.002 0.000 0.287 454 N C -1.425 174.116 175.510 0.052 0.000 1.869 454 N CA -0.211 52.855 53.050 0.025 0.000 0.832 454 N CB -0.217 38.352 38.487 0.137 0.000 1.293 454 N HN -0.274 nan 8.380 nan 0.000 0.498 455 D N 0.286 120.578 120.400 -0.180 0.000 2.210 455 D HA 0.346 4.987 4.640 0.002 0.000 0.249 455 D C -0.725 175.487 176.300 -0.147 0.000 1.078 455 D CA 0.303 54.195 54.000 -0.180 0.000 0.875 455 D CB 0.624 41.076 40.800 -0.581 0.000 1.175 455 D HN 0.241 nan 8.370 nan 0.000 0.440 456 W N 2.144 123.520 121.300 0.127 0.000 2.830 456 W HA 0.316 4.977 4.660 0.002 0.000 0.335 456 W C 0.084 176.673 176.519 0.116 0.000 1.043 456 W CA -0.905 56.521 57.345 0.135 0.000 1.239 456 W CB 1.067 30.547 29.460 0.033 0.000 1.378 456 W HN -0.094 nan 8.180 nan 0.000 0.456 457 R N 2.873 123.428 120.500 0.091 0.000 2.543 457 R HA 0.302 4.643 4.340 0.002 0.000 0.277 457 R C -2.172 174.186 176.300 0.097 0.000 1.074 457 R CA -2.243 53.786 56.100 -0.118 0.000 1.076 457 R CB -0.197 29.832 30.300 -0.452 0.000 0.993 457 R HN 0.108 nan 8.270 nan 0.000 0.459 458 P HA 0.028 nan 4.420 nan 0.000 0.271 458 P C -0.686 176.810 177.300 0.327 0.000 1.244 458 P CA -0.214 62.988 63.100 0.170 0.000 0.793 458 P CB 0.463 32.240 31.700 0.129 0.000 0.984 459 A N 2.175 125.150 122.820 0.260 0.000 2.520 459 A HA 0.336 4.657 4.320 0.002 0.000 0.245 459 A C 0.296 178.099 177.584 0.366 0.000 1.072 459 A CA 0.599 52.768 52.037 0.220 0.000 0.761 459 A CB -0.809 18.224 19.000 0.055 0.000 1.004 459 A HN 0.757 nan 8.150 nan 0.000 0.499 460 H N -0.264 118.857 119.070 0.085 0.000 3.014 460 H HA 0.653 5.210 4.556 0.001 0.000 0.337 460 H C -1.862 173.325 175.328 -0.235 0.000 1.320 460 H CA -1.232 54.703 56.048 -0.189 0.000 1.128 460 H CB 0.977 30.470 29.762 -0.448 0.000 1.862 460 H HN 0.447 nan 8.280 nan 0.000 0.536 461 I N 2.278 122.637 120.570 -0.350 0.000 2.466 461 I HA 0.176 4.347 4.170 0.002 0.000 0.289 461 I C -0.122 175.727 176.117 -0.445 0.000 1.026 461 I CA -0.657 60.441 61.300 -0.337 0.000 1.078 461 I CB 1.768 39.679 38.000 -0.147 0.000 1.249 461 I HN 0.430 nan 8.210 nan 0.000 0.429 462 H N 5.727 124.447 119.070 -0.584 0.000 2.652 462 H HA 0.339 4.896 4.556 0.002 0.000 0.349 462 H C -1.152 173.692 175.328 -0.807 0.000 1.099 462 H CA 0.477 55.978 56.048 -0.911 0.000 1.417 462 H CB 1.174 29.669 29.762 -2.112 0.000 1.457 462 H HN 0.294 nan 8.280 nan 0.000 0.568 463 F N -0.126 119.546 119.950 -0.463 0.000 2.565 463 F HA 0.442 4.971 4.527 0.002 0.000 0.313 463 F C 0.471 176.265 175.800 -0.010 0.000 1.091 463 F CA -0.626 57.263 58.000 -0.186 0.000 0.915 463 F CB 2.468 41.432 39.000 -0.060 0.000 1.208 463 F HN 0.561 nan 8.300 nan 0.000 0.453 464 G N 3.150 112.080 108.800 0.217 0.000 2.666 464 G HA2 0.703 4.664 3.960 0.002 0.000 0.303 464 G HA3 0.703 4.664 3.960 0.002 0.000 0.303 464 G C -1.840 173.167 174.900 0.178 0.000 1.412 464 G CA -0.542 44.695 45.100 0.228 0.000 0.979 464 G HN 0.431 nan 8.290 nan 0.000 0.507 465 I N 1.753 122.417 120.570 0.157 0.000 2.478 465 I HA 0.258 4.429 4.170 0.002 0.000 0.287 465 I C 1.208 177.394 176.117 0.115 0.000 1.042 465 I CA -0.680 60.698 61.300 0.129 0.000 1.067 465 I CB 2.203 40.276 38.000 0.121 0.000 1.233 465 I HN 0.553 nan 8.210 nan 0.000 0.431 466 S N 4.189 119.969 115.700 0.132 0.000 2.336 466 S HA 0.352 4.823 4.470 0.002 0.000 0.216 466 S C 1.212 175.882 174.600 0.117 0.000 1.032 466 S CA 0.531 58.833 58.200 0.169 0.000 0.973 466 S CB -0.648 62.752 63.200 0.332 0.000 0.888 466 S HN 1.423 nan 8.310 nan 0.000 0.455 467 G N 2.051 110.921 108.800 0.117 0.000 2.750 467 G HA2 -0.170 3.791 3.960 0.002 0.000 0.228 467 G HA3 -0.170 3.791 3.960 0.002 0.000 0.228 467 G C -1.907 173.036 174.900 0.071 0.000 1.367 467 G CA -0.155 44.993 45.100 0.080 0.000 0.871 467 G HN 0.416 nan 8.290 nan 0.000 0.560 468 P HA 0.139 nan 4.420 nan 0.000 0.229 468 P C 0.788 178.093 177.300 0.008 0.000 1.160 468 P CA 1.895 65.039 63.100 0.074 0.000 0.777 468 P CB 0.091 31.897 31.700 0.177 0.000 0.814 469 S N -1.120 114.503 115.700 -0.129 0.000 2.656 469 S HA 0.381 4.852 4.470 0.002 0.000 0.273 469 S C 0.858 175.357 174.600 -0.169 0.000 1.168 469 S CA -0.759 57.336 58.200 -0.176 0.000 0.817 469 S CB 0.396 63.398 63.200 -0.329 0.000 1.146 469 S HN -0.012 nan 8.310 nan 0.000 0.475 470 I N -1.267 119.233 120.570 -0.117 0.000 3.001 470 I HA 0.265 4.436 4.170 0.002 0.000 0.268 470 I C 1.952 177.996 176.117 -0.122 0.000 1.267 470 I CA 0.943 62.198 61.300 -0.075 0.000 1.472 470 I CB -0.560 37.421 38.000 -0.032 0.000 1.089 470 I HN 0.651 nan 8.210 nan 0.000 0.468 471 A N 1.850 124.532 122.820 -0.229 0.000 2.014 471 A HA -0.102 4.219 4.320 0.002 0.000 0.218 471 A C 2.415 179.845 177.584 -0.257 0.000 1.163 471 A CA 1.821 53.711 52.037 -0.246 0.000 0.652 471 A CB -0.982 17.825 19.000 -0.323 0.000 0.808 471 A HN 0.622 nan 8.150 nan 0.000 0.449 472 T N -2.698 111.661 114.554 -0.326 0.000 3.057 472 T HA 0.109 4.460 4.350 0.002 0.000 0.254 472 T C 0.902 175.565 174.700 -0.062 0.000 1.094 472 T CA 0.504 62.489 62.100 -0.191 0.000 1.088 472 T CB -0.313 68.429 68.868 -0.209 0.000 0.934 472 T HN 0.233 nan 8.240 nan 0.000 0.497 473 K N 1.886 122.257 120.400 -0.047 0.000 2.484 473 K HA 0.334 4.655 4.320 0.002 0.000 0.280 473 K C -0.804 175.814 176.600 0.031 0.000 1.013 473 K CA -0.578 55.719 56.287 0.018 0.000 1.029 473 K CB -0.048 32.473 32.500 0.035 0.000 0.902 473 K HN 0.399 nan 8.250 nan 0.000 0.481 474 L N 5.252 126.516 121.223 0.068 0.000 2.472 474 L HA 0.580 4.921 4.340 0.002 0.000 0.260 474 L C -1.508 175.436 176.870 0.123 0.000 0.963 474 L CA -0.540 54.351 54.840 0.084 0.000 0.829 474 L CB 1.643 43.761 42.059 0.098 0.000 1.348 474 L HN 0.768 nan 8.230 nan 0.000 0.408 475 I N 3.306 123.952 120.570 0.128 0.000 2.474 475 I HA 0.692 4.863 4.170 0.002 0.000 0.294 475 I C -0.118 176.083 176.117 0.141 0.000 1.005 475 I CA -0.258 61.140 61.300 0.164 0.000 1.113 475 I CB 2.147 40.267 38.000 0.201 0.000 1.289 475 I HN 0.731 nan 8.210 nan 0.000 0.436 476 T N 4.118 118.750 114.554 0.130 0.000 2.648 476 T HA 0.452 4.803 4.350 0.002 0.000 0.304 476 T C -1.905 172.768 174.700 -0.046 0.000 1.312 476 T CA -0.507 61.638 62.100 0.076 0.000 1.023 476 T CB 1.814 70.756 68.868 0.124 0.000 1.612 476 T HN 0.609 nan 8.240 nan 0.000 0.487 477 Q N 1.026 120.709 119.800 -0.195 0.000 2.359 477 Q HA 0.587 4.927 4.340 0.002 0.000 0.274 477 Q C -1.365 174.146 176.000 -0.815 0.000 1.074 477 Q CA -0.711 54.762 55.803 -0.551 0.000 0.810 477 Q CB 3.022 31.296 28.738 -0.773 0.000 1.342 477 Q HN 0.647 nan 8.270 nan 0.000 0.427 478 L N 2.296 122.901 121.223 -1.030 0.000 2.289 478 L HA 0.552 4.893 4.340 0.002 0.000 0.285 478 L C -1.630 174.495 176.870 -1.243 0.000 1.049 478 L CA -0.462 53.571 54.840 -1.345 0.000 0.804 478 L CB 0.514 41.602 42.059 -1.618 0.000 1.195 478 L HN 0.617 nan 8.230 nan 0.000 0.428 479 Y N 3.333 123.266 120.300 -0.611 0.000 2.587 479 Y HA 0.545 5.096 4.550 0.002 0.000 0.337 479 Y C -0.706 174.859 175.900 -0.558 0.000 1.065 479 Y CA -0.659 57.197 58.100 -0.407 0.000 1.126 479 Y CB 1.530 39.874 38.460 -0.193 0.000 1.279 479 Y HN 0.358 nan 8.280 nan 0.000 0.489 480 F N 0.236 120.177 119.950 -0.015 0.000 2.436 480 F HA 0.290 4.818 4.527 0.001 0.000 0.340 480 F C 0.394 176.214 175.800 0.034 0.000 1.113 480 F CA -1.262 56.678 58.000 -0.100 0.000 1.022 480 F CB 1.248 40.080 39.000 -0.280 0.000 1.128 480 F HN 0.445 nan 8.300 nan 0.000 0.466 481 E N 1.692 122.064 120.200 0.288 0.000 2.708 481 E HA 0.182 4.533 4.350 0.002 0.000 0.260 481 E C 1.254 177.967 176.600 0.189 0.000 0.937 481 E CA 1.294 57.833 56.400 0.230 0.000 0.953 481 E CB 0.186 30.054 29.700 0.280 0.000 0.915 481 E HN 0.931 nan 8.360 nan 0.000 0.487 482 G N 3.987 112.858 108.800 0.117 0.000 2.205 482 G HA2 -0.323 3.638 3.960 0.002 0.000 0.261 482 G HA3 -0.323 3.638 3.960 0.002 0.000 0.261 482 G C 0.121 175.059 174.900 0.063 0.000 0.980 482 G CA 0.233 45.380 45.100 0.080 0.000 0.632 482 G HN 0.752 nan 8.290 nan 0.000 0.533 483 D N 1.618 122.067 120.400 0.082 0.000 2.472 483 D HA 0.224 4.865 4.640 0.002 0.000 0.248 483 D C 0.103 176.413 176.300 0.016 0.000 1.174 483 D CA -0.957 53.076 54.000 0.054 0.000 0.883 483 D CB 1.217 42.074 40.800 0.095 0.000 1.149 483 D HN 0.255 nan 8.370 nan 0.000 0.488 484 P HA -0.068 nan 4.420 nan 0.000 0.226 484 P C 1.565 178.849 177.300 -0.027 0.000 1.153 484 P CA 0.508 63.597 63.100 -0.019 0.000 0.777 484 P CB 0.325 32.010 31.700 -0.025 0.000 0.794 485 L N -1.103 120.107 121.223 -0.020 0.000 2.395 485 L HA -0.013 4.328 4.340 0.002 0.000 0.218 485 L C 2.610 179.452 176.870 -0.048 0.000 1.130 485 L CA 0.392 55.224 54.840 -0.014 0.000 0.826 485 L CB -0.633 41.440 42.059 0.023 0.000 0.941 485 L HN -0.150 nan 8.230 nan 0.000 0.451 486 I N 1.009 121.533 120.570 -0.077 0.000 2.087 486 I HA -0.266 3.905 4.170 0.002 0.000 0.240 486 I C -0.206 175.811 176.117 -0.167 0.000 1.054 486 I CA 1.794 62.989 61.300 -0.175 0.000 1.311 486 I CB -1.538 36.359 38.000 -0.171 0.000 1.024 486 I HN 0.257 nan 8.210 nan 0.000 0.402 487 P HA -0.132 nan 4.420 nan 0.000 0.225 487 P C 1.375 178.635 177.300 -0.066 0.000 1.148 487 P CA 1.598 64.646 63.100 -0.086 0.000 0.779 487 P CB -0.085 31.580 31.700 -0.059 0.000 0.780 488 M N -1.784 117.787 119.600 -0.049 0.000 2.428 488 M HA 0.091 4.572 4.480 0.002 0.000 0.239 488 M C 0.836 177.134 176.300 -0.003 0.000 1.121 488 M CA -0.096 55.193 55.300 -0.018 0.000 1.019 488 M CB -0.032 32.572 32.600 0.007 0.000 1.485 488 M HN -0.106 nan 8.290 nan 0.000 0.484 489 C N 3.049 122.327 119.300 -0.037 0.000 2.415 489 C HA 0.268 4.729 4.460 0.002 0.000 0.369 489 C C -1.094 173.885 174.990 -0.018 0.000 1.279 489 C CA -1.575 57.438 59.018 -0.008 0.000 1.886 489 C CB 0.494 28.177 27.740 -0.094 0.000 2.468 489 C HN 0.251 nan 8.230 nan 0.000 0.553 490 P HA -0.080 nan 4.420 nan 0.000 0.220 490 P C 1.405 178.697 177.300 -0.015 0.000 1.148 490 P CA 1.512 64.648 63.100 0.059 0.000 0.803 490 P CB 0.036 31.821 31.700 0.142 0.000 0.782 491 I N -1.337 119.156 120.570 -0.127 0.000 2.233 491 I HA -0.171 4.000 4.170 0.002 0.000 0.243 491 I C 2.216 178.227 176.117 -0.176 0.000 1.093 491 I CA 1.144 62.267 61.300 -0.296 0.000 1.380 491 I CB -0.700 36.996 38.000 -0.507 0.000 1.067 491 I HN -0.190 nan 8.210 nan 0.000 0.413 492 V N 1.156 120.945 119.914 -0.209 0.000 2.343 492 V HA -0.286 3.835 4.120 0.002 0.000 0.247 492 V C 2.256 178.259 176.094 -0.152 0.000 1.051 492 V CA 1.811 63.964 62.300 -0.244 0.000 1.036 492 V CB -0.708 30.867 31.823 -0.412 0.000 0.654 492 V HN 0.399 nan 8.190 nan 0.000 0.451 493 K N 0.902 121.233 120.400 -0.114 0.000 2.442 493 K HA -0.106 4.215 4.320 0.002 0.000 0.198 493 K C 2.190 178.768 176.600 -0.036 0.000 1.044 493 K CA 1.337 57.582 56.287 -0.070 0.000 0.948 493 K CB -0.297 32.174 32.500 -0.048 0.000 0.762 493 K HN 0.678 nan 8.250 nan 0.000 0.472 494 S N 0.861 116.548 115.700 -0.021 0.000 2.442 494 S HA -0.072 4.399 4.470 0.002 0.000 0.236 494 S C 0.953 175.548 174.600 -0.008 0.000 1.007 494 S CA 0.414 58.631 58.200 0.027 0.000 0.965 494 S CB -0.407 62.839 63.200 0.078 0.000 0.773 494 S HN 0.157 nan 8.310 nan 0.000 0.504 495 I N 1.958 122.492 120.570 -0.059 0.000 2.337 495 I HA 0.295 4.466 4.170 0.002 0.000 0.291 495 I C 1.504 177.548 176.117 -0.121 0.000 1.046 495 I CA -0.280 60.951 61.300 -0.115 0.000 1.324 495 I CB 1.173 39.064 38.000 -0.181 0.000 1.409 495 I HN 0.212 nan 8.210 nan 0.000 0.494 496 A N 5.767 128.523 122.820 -0.107 0.000 1.873 496 A HA -0.176 4.145 4.320 0.002 0.000 0.215 496 A C 1.165 178.684 177.584 -0.108 0.000 1.186 496 A CA 1.088 53.076 52.037 -0.082 0.000 0.616 496 A CB -0.425 18.549 19.000 -0.045 0.000 0.823 496 A HN 0.828 nan 8.150 nan 0.000 0.442 497 N N -0.016 118.577 118.700 -0.177 0.000 2.422 497 N HA 0.259 5.000 4.740 0.002 0.000 0.264 497 N C -2.095 173.281 175.510 -0.223 0.000 1.063 497 N CA -1.714 51.226 53.050 -0.184 0.000 0.959 497 N CB 1.387 39.748 38.487 -0.210 0.000 1.087 497 N HN -0.051 nan 8.380 nan 0.000 0.483 498 P HA -0.101 nan 4.420 nan 0.000 0.220 498 P C 0.251 177.486 177.300 -0.108 0.000 1.148 498 P CA 1.170 64.206 63.100 -0.107 0.000 0.803 498 P CB 0.295 31.960 31.700 -0.058 0.000 0.782 499 E N -0.217 119.930 120.200 -0.088 0.000 2.150 499 E HA -0.080 4.271 4.350 0.002 0.000 0.193 499 E C 2.152 178.684 176.600 -0.113 0.000 0.985 499 E CA 1.275 57.674 56.400 -0.003 0.000 0.814 499 E CB -0.814 28.995 29.700 0.182 0.000 0.752 499 E HN 0.160 nan 8.360 nan 0.000 0.466 500 A N 0.447 122.937 122.820 -0.550 0.000 1.930 500 A HA -0.116 4.205 4.320 0.002 0.000 0.217 500 A C 2.396 179.769 177.584 -0.351 0.000 1.175 500 A CA 0.977 52.492 52.037 -0.869 0.000 0.627 500 A CB -0.508 17.546 19.000 -1.577 0.000 0.815 500 A HN 0.144 nan 8.150 nan 0.000 0.443 501 V N 0.150 119.908 119.914 -0.260 0.000 2.343 501 V HA -0.258 3.863 4.120 0.002 0.000 0.247 501 V C 2.658 178.719 176.094 -0.055 0.000 1.051 501 V CA 1.966 64.178 62.300 -0.147 0.000 1.036 501 V CB -0.709 31.021 31.823 -0.155 0.000 0.654 501 V HN 0.549 nan 8.190 nan 0.000 0.451 502 Q N -0.388 119.392 119.800 -0.032 0.000 2.170 502 Q HA -0.248 4.093 4.340 0.002 0.000 0.203 502 Q C 2.226 178.268 176.000 0.069 0.000 0.976 502 Q CA 1.414 57.231 55.803 0.024 0.000 0.858 502 Q CB -0.332 28.426 28.738 0.033 0.000 0.907 502 Q HN 0.678 nan 8.270 nan 0.000 0.433 503 Q N -0.122 119.722 119.800 0.072 0.000 2.291 503 Q HA -0.042 4.299 4.340 0.002 0.000 0.206 503 Q C 1.515 177.613 176.000 0.163 0.000 0.976 503 Q CA 0.588 56.456 55.803 0.108 0.000 0.875 503 Q CB 0.177 29.003 28.738 0.147 0.000 0.927 503 Q HN 0.359 nan 8.270 nan 0.000 0.450 504 L N 0.304 121.641 121.223 0.189 0.000 2.628 504 L HA 0.234 4.575 4.340 0.002 0.000 0.229 504 L C 0.252 177.245 176.870 0.205 0.000 1.137 504 L CA -0.131 54.885 54.840 0.293 0.000 0.909 504 L CB 0.390 42.608 42.059 0.265 0.000 1.137 504 L HN 0.086 nan 8.230 nan 0.000 0.470 505 I N 0.957 121.631 120.570 0.173 0.000 2.304 505 I HA 0.287 4.458 4.170 0.002 0.000 0.291 505 I C 0.614 176.805 176.117 0.124 0.000 1.018 505 I CA -0.351 61.007 61.300 0.096 0.000 1.260 505 I CB 1.473 39.527 38.000 0.090 0.000 1.390 505 I HN -0.023 nan 8.210 nan 0.000 0.475 506 A N 7.712 130.526 122.820 -0.010 0.000 2.388 506 A HA 0.473 4.794 4.320 0.002 0.000 0.257 506 A C -0.191 177.555 177.584 0.271 0.000 1.095 506 A CA -0.488 51.620 52.037 0.118 0.000 0.791 506 A CB 0.374 19.296 19.000 -0.130 0.000 1.029 506 A HN 0.533 nan 8.150 nan 0.000 0.489 507 K N 1.534 122.099 120.400 0.275 0.000 2.138 507 K HA 0.378 4.699 4.320 0.002 0.000 0.263 507 K C -0.455 176.213 176.600 0.113 0.000 0.965 507 K CA -1.004 55.412 56.287 0.216 0.000 0.868 507 K CB 1.495 34.065 32.500 0.115 0.000 1.083 507 K HN 0.580 nan 8.250 nan 0.000 0.443 508 L N 2.200 123.384 121.223 -0.064 0.000 2.559 508 L HA -0.031 4.310 4.340 0.002 0.000 0.282 508 L C -0.119 176.609 176.870 -0.236 0.000 1.232 508 L CA 0.966 55.522 54.840 -0.473 0.000 0.885 508 L CB 0.001 41.897 42.059 -0.272 0.000 1.131 508 L HN 0.557 nan 8.230 nan 0.000 0.498 509 D N 4.904 125.144 120.400 -0.267 0.000 2.378 509 D HA 0.155 4.796 4.640 0.002 0.000 0.265 509 D C 0.748 176.991 176.300 -0.095 0.000 1.229 509 D CA -0.382 53.554 54.000 -0.108 0.000 0.914 509 D CB 0.627 41.402 40.800 -0.042 0.000 1.140 509 D HN 0.487 nan 8.370 nan 0.000 0.516 510 M N 1.229 120.779 119.600 -0.083 0.000 2.279 510 M HA -0.092 4.389 4.480 0.002 0.000 0.264 510 M C 1.203 177.480 176.300 -0.037 0.000 1.062 510 M CA 0.750 56.014 55.300 -0.060 0.000 1.099 510 M CB -0.642 31.929 32.600 -0.049 0.000 1.394 510 M HN 0.375 nan 8.290 nan 0.000 0.426 511 N N 0.472 119.153 118.700 -0.031 0.000 2.309 511 N HA -0.134 4.607 4.740 0.002 0.000 0.182 511 N C 1.128 176.625 175.510 -0.021 0.000 1.018 511 N CA 0.976 54.012 53.050 -0.023 0.000 0.876 511 N CB -0.312 38.164 38.487 -0.019 0.000 0.972 511 N HN 0.375 nan 8.380 nan 0.000 0.434 512 N N 0.231 118.919 118.700 -0.020 0.000 2.236 512 N HA 0.165 4.906 4.740 0.002 0.000 0.196 512 N C -0.268 175.241 175.510 -0.001 0.000 1.114 512 N CA -0.181 52.862 53.050 -0.011 0.000 0.859 512 N CB 0.390 38.876 38.487 -0.003 0.000 0.982 512 N HN 0.126 nan 8.380 nan 0.000 0.493 513 A N 0.259 123.074 122.820 -0.009 0.000 2.366 513 A HA 0.345 4.666 4.320 0.002 0.000 0.249 513 A C -0.087 177.499 177.584 0.003 0.000 1.084 513 A CA -0.151 51.886 52.037 -0.001 0.000 0.794 513 A CB 0.147 19.138 19.000 -0.015 0.000 1.034 513 A HN 0.215 nan 8.150 nan 0.000 0.491 514 N N 1.493 120.200 118.700 0.011 0.000 2.501 514 N HA 0.411 5.152 4.740 0.002 0.000 0.245 514 N C -2.874 172.641 175.510 0.007 0.000 0.974 514 N CA -1.516 51.540 53.050 0.011 0.000 0.941 514 N CB 1.034 39.533 38.487 0.019 0.000 1.122 514 N HN 0.266 nan 8.380 nan 0.000 0.507 515 P HA -0.026 nan 4.420 nan 0.000 0.263 515 P C 0.379 177.680 177.300 0.003 0.000 1.175 515 P CA 0.257 63.357 63.100 0.000 0.000 0.761 515 P CB 0.379 32.078 31.700 -0.001 0.000 0.794 516 M N -0.234 119.367 119.600 0.002 0.000 2.762 516 M HA -0.256 4.225 4.480 0.002 0.000 0.190 516 M C 0.346 176.649 176.300 0.005 0.000 0.586 516 M CA 1.439 56.740 55.300 0.002 0.000 0.620 516 M CB -2.126 30.475 32.600 0.002 0.000 2.269 516 M HN 0.518 nan 8.290 nan 0.000 0.563 517 D N -0.488 119.917 120.400 0.008 0.000 3.018 517 D HA 0.223 4.864 4.640 0.002 0.000 0.198 517 D C 0.185 176.496 176.300 0.017 0.000 1.474 517 D CA 1.527 55.535 54.000 0.012 0.000 1.429 517 D CB 0.739 41.548 40.800 0.014 0.000 1.289 517 D HN 0.589 nan 8.370 nan 0.000 0.310 518 C N 0.766 120.079 119.300 0.022 0.000 3.170 518 C HA 0.786 5.247 4.460 0.002 0.000 0.319 518 C C -0.105 174.906 174.990 0.035 0.000 1.260 518 C CA -1.252 57.786 59.018 0.034 0.000 1.374 518 C CB 0.285 28.055 27.740 0.049 0.000 1.739 518 C HN 0.335 nan 8.230 nan 0.000 0.479 519 L N 1.887 123.138 121.223 0.047 0.000 2.469 519 L HA 0.793 5.134 4.340 0.002 0.000 0.253 519 L C 0.683 177.594 176.870 0.068 0.000 1.143 519 L CA -0.064 54.794 54.840 0.031 0.000 0.804 519 L CB 1.093 43.167 42.059 0.026 0.000 1.214 519 L HN 1.097 nan 8.230 nan 0.000 0.476 520 A N 0.147 122.971 122.820 0.005 0.000 2.520 520 A HA 0.709 5.029 4.320 0.002 0.000 0.298 520 A C -1.899 175.647 177.584 -0.063 0.000 1.051 520 A CA -0.350 51.727 52.037 0.066 0.000 0.690 520 A CB 1.163 20.194 19.000 0.053 0.000 1.281 520 A HN 0.480 nan 8.150 nan 0.000 0.402 521 Y N 0.084 120.475 120.300 0.152 0.000 2.485 521 Y HA 0.725 5.276 4.550 0.001 0.000 0.345 521 Y C 0.308 176.293 175.900 0.142 0.000 0.998 521 Y CA -0.436 57.762 58.100 0.163 0.000 1.059 521 Y CB 2.261 40.862 38.460 0.235 0.000 1.234 521 Y HN 0.793 nan 8.280 nan 0.000 0.461 522 R N 2.549 123.208 120.500 0.265 0.000 2.437 522 R HA 0.574 4.915 4.340 0.002 0.000 0.310 522 R C -2.347 174.114 176.300 0.268 0.000 0.955 522 R CA -0.535 55.683 56.100 0.197 0.000 0.851 522 R CB 0.611 30.978 30.300 0.112 0.000 1.161 522 R HN 0.544 nan 8.270 nan 0.000 0.446 523 F N 4.375 124.360 119.950 0.058 0.000 2.659 523 F HA 0.428 4.955 4.527 0.001 0.000 0.342 523 F C -1.329 174.502 175.800 0.052 0.000 1.168 523 F CA -0.950 57.057 58.000 0.011 0.000 1.003 523 F CB 1.297 40.245 39.000 -0.087 0.000 1.267 523 F HN 0.563 nan 8.300 nan 0.000 0.463 524 D N 6.437 126.650 120.400 -0.312 0.000 2.225 524 D HA 0.511 5.152 4.640 0.002 0.000 0.249 524 D C -0.196 175.789 176.300 -0.525 0.000 1.052 524 D CA 0.163 53.988 54.000 -0.292 0.000 0.909 524 D CB 2.368 43.073 40.800 -0.159 0.000 1.186 524 D HN 0.425 nan 8.370 nan 0.000 0.431 525 I N 0.636 121.010 120.570 -0.328 0.000 2.608 525 I HA 0.312 4.483 4.170 0.002 0.000 0.295 525 I C -0.618 175.411 176.117 -0.146 0.000 1.049 525 I CA -1.026 60.087 61.300 -0.312 0.000 1.063 525 I CB 2.384 40.237 38.000 -0.245 0.000 1.248 525 I HN -0.086 nan 8.210 nan 0.000 0.424 526 V N 6.317 126.169 119.914 -0.103 0.000 2.407 526 V HA 0.449 4.570 4.120 0.002 0.000 0.291 526 V C 0.007 176.100 176.094 -0.003 0.000 1.018 526 V CA -0.522 61.748 62.300 -0.050 0.000 0.842 526 V CB 1.509 33.296 31.823 -0.060 0.000 0.996 526 V HN 0.478 nan 8.190 nan 0.000 0.426 527 L N 3.629 124.863 121.223 0.018 0.000 2.387 527 L HA 0.599 4.940 4.340 0.002 0.000 0.266 527 L C 0.788 177.698 176.870 0.066 0.000 1.059 527 L CA -0.970 53.901 54.840 0.053 0.000 0.801 527 L CB 0.893 42.990 42.059 0.063 0.000 1.223 527 L HN 0.534 nan 8.230 nan 0.000 0.456 528 R N 0.424 120.981 120.500 0.094 0.000 2.583 528 R HA 0.061 4.402 4.340 0.002 0.000 0.274 528 R C 0.280 176.698 176.300 0.197 0.000 0.998 528 R CA 0.048 56.225 56.100 0.129 0.000 1.081 528 R CB -0.006 30.396 30.300 0.169 0.000 0.940 528 R HN 0.807 nan 8.270 nan 0.000 0.413 529 G N 1.747 110.600 108.800 0.088 0.000 2.441 529 G HA2 0.000 3.961 3.960 0.002 0.000 0.243 529 G HA3 0.000 3.961 3.960 0.002 0.000 0.243 529 G C -0.617 174.481 174.900 0.330 0.000 1.281 529 G CA -0.345 44.833 45.100 0.131 0.000 0.854 529 G HN 0.564 nan 8.290 nan 0.000 0.560 530 Q N 0.630 120.615 119.800 0.308 0.000 2.282 530 Q HA 0.592 4.933 4.340 0.002 0.000 0.260 530 Q C 0.030 175.928 176.000 -0.170 0.000 0.964 530 Q CA -0.915 54.804 55.803 -0.139 0.000 0.880 530 Q CB 1.143 29.811 28.738 -0.118 0.000 1.286 530 Q HN 0.768 nan 8.270 nan 0.000 0.445 531 R N -0.129 120.179 120.500 -0.320 0.000 2.774 531 R HA 0.705 5.046 4.340 0.002 0.000 0.272 531 R C -1.256 174.856 176.300 -0.314 0.000 1.000 531 R CA -0.887 55.017 56.100 -0.326 0.000 0.906 531 R CB 0.746 30.876 30.300 -0.283 0.000 1.227 531 R HN 0.431 nan 8.270 nan 0.000 0.468 532 K N 0.675 120.916 120.400 -0.265 0.000 2.202 532 K HA 0.260 4.580 4.320 0.002 0.000 0.264 532 K C 0.386 176.828 176.600 -0.262 0.000 1.010 532 K CA 0.065 56.221 56.287 -0.219 0.000 0.940 532 K CB 0.206 32.609 32.500 -0.161 0.000 0.983 532 K HN 0.786 nan 8.250 nan 0.000 0.475 533 T N -0.316 114.112 114.554 -0.210 0.000 2.900 533 T HA 0.442 4.792 4.350 0.002 0.000 0.307 533 T C 0.044 174.641 174.700 -0.172 0.000 1.065 533 T CA 0.348 62.321 62.100 -0.212 0.000 1.105 533 T CB 0.058 68.857 68.868 -0.115 0.000 0.979 533 T HN 1.189 nan 8.240 nan 0.000 0.544 534 H N -0.856 118.173 119.070 -0.068 0.000 3.029 534 H HA 0.421 4.978 4.556 0.001 0.000 0.358 534 H C -0.385 174.945 175.328 0.003 0.000 1.129 534 H CA -2.546 53.409 56.048 -0.155 0.000 1.230 534 H CB -0.363 29.322 29.762 -0.128 0.000 1.827 534 H HN 0.601 nan 8.280 nan 0.000 0.530 535 F N -0.552 119.491 119.950 0.155 0.000 3.097 535 F HA -0.271 4.256 4.527 0.001 0.000 0.278 535 F C 0.521 176.367 175.800 0.077 0.000 0.917 535 F CA 1.292 59.338 58.000 0.076 0.000 0.962 535 F CB -1.647 37.367 39.000 0.022 0.000 0.964 535 F HN 0.696 nan 8.300 nan 0.000 0.668 536 E N 0.000 120.296 120.200 0.160 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.467 56.400 0.111 0.000 0.976 536 E CB 0.000 29.736 29.700 0.060 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440