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 3pcl_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 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 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 302 A N -0.631 122.188 122.820 -0.001 0.000 2.406 302 A HA 0.570 4.892 4.320 0.003 0.000 0.243 302 A C 0.372 177.962 177.584 0.009 0.000 1.082 302 A CA 0.987 53.027 52.037 0.005 0.000 0.786 302 A CB -0.488 18.515 19.000 0.004 0.000 1.029 302 A HN 0.990 nan 8.150 nan 0.000 0.495 303 Q N 0.291 120.100 119.800 0.014 0.000 2.397 303 Q HA 0.509 4.851 4.340 0.003 0.000 0.275 303 Q C -0.889 175.123 176.000 0.019 0.000 1.090 303 Q CA -0.324 55.486 55.803 0.012 0.000 0.809 303 Q CB 1.291 30.032 28.738 0.004 0.000 1.362 303 Q HN 0.866 nan 8.270 nan 0.000 0.431 304 D N 0.840 121.250 120.400 0.016 0.000 2.498 304 D HA 0.100 4.741 4.640 0.003 0.000 0.229 304 D C 0.372 176.670 176.300 -0.003 0.000 1.188 304 D CA 0.290 54.302 54.000 0.020 0.000 1.028 304 D CB 0.136 40.947 40.800 0.019 0.000 1.087 304 D HN 0.638 nan 8.370 nan 0.000 0.510 305 N N 0.273 118.965 118.700 -0.013 0.000 2.332 305 N HA 0.025 4.767 4.740 0.003 0.000 0.190 305 N C -0.107 175.350 175.510 -0.088 0.000 1.117 305 N CA -0.267 52.755 53.050 -0.046 0.000 0.883 305 N CB 0.342 38.805 38.487 -0.040 0.000 1.089 305 N HN 0.034 nan 8.380 nan 0.000 0.480 306 S N -0.040 115.597 115.700 -0.106 0.000 2.730 306 S HA 0.610 5.082 4.470 0.003 0.000 0.284 306 S C -0.312 174.145 174.600 -0.239 0.000 1.153 306 S CA -0.834 57.215 58.200 -0.251 0.000 0.995 306 S CB 1.443 64.386 63.200 -0.428 0.000 1.058 306 S HN 0.080 nan 8.310 nan 0.000 0.552 307 R N -0.028 120.236 120.500 -0.393 0.000 2.651 307 R HA 0.506 4.847 4.340 0.003 0.000 0.278 307 R C -1.882 174.166 176.300 -0.420 0.000 1.010 307 R CA -0.402 55.561 56.100 -0.229 0.000 0.896 307 R CB 1.253 31.461 30.300 -0.154 0.000 1.211 307 R HN 0.562 nan 8.270 nan 0.000 0.456 308 F N 0.220 120.185 119.950 0.025 0.000 2.492 308 F HA 0.392 4.921 4.527 0.002 0.000 0.327 308 F C 0.677 176.498 175.800 0.035 0.000 1.079 308 F CA -1.047 56.977 58.000 0.041 0.000 0.967 308 F CB 1.472 40.493 39.000 0.035 0.000 1.169 308 F HN 0.009 nan 8.300 nan 0.000 0.472 309 V N 4.610 124.642 119.914 0.196 0.000 2.540 309 V HA -0.040 4.082 4.120 0.003 0.000 0.297 309 V C 0.573 176.730 176.094 0.104 0.000 1.024 309 V CA -0.407 61.951 62.300 0.097 0.000 1.105 309 V CB -0.211 31.616 31.823 0.007 0.000 0.938 309 V HN 0.347 nan 8.190 nan 0.000 0.482 310 I N 5.356 125.974 120.570 0.079 0.000 2.880 310 I HA 0.018 4.190 4.170 0.003 0.000 0.296 310 I C 1.169 177.329 176.117 0.071 0.000 1.220 310 I CA 0.541 61.885 61.300 0.073 0.000 1.435 310 I CB -0.345 37.689 38.000 0.057 0.000 1.339 310 I HN 0.638 nan 8.210 nan 0.000 0.583 311 R N 3.255 123.804 120.500 0.083 0.000 2.641 311 R HA 0.051 4.392 4.340 0.003 0.000 0.269 311 R C -0.223 176.160 176.300 0.138 0.000 1.074 311 R CA -0.434 55.741 56.100 0.124 0.000 1.133 311 R CB 0.425 30.780 30.300 0.092 0.000 1.029 311 R HN 0.479 nan 8.270 nan 0.000 0.488 312 D N 1.778 122.297 120.400 0.198 0.000 2.396 312 D HA 0.083 4.725 4.640 0.003 0.000 0.225 312 D C 0.231 176.716 176.300 0.309 0.000 1.121 312 D CA -0.225 53.886 54.000 0.186 0.000 0.853 312 D CB 0.719 41.590 40.800 0.118 0.000 1.043 312 D HN 0.329 nan 8.370 nan 0.000 0.500 313 R N 2.743 123.374 120.500 0.220 0.000 2.319 313 R HA 0.158 4.499 4.340 0.003 0.000 0.204 313 R C 0.715 177.127 176.300 0.186 0.000 0.954 313 R CA 0.082 56.305 56.100 0.206 0.000 1.066 313 R CB 0.286 30.657 30.300 0.118 0.000 0.991 313 R HN 0.345 nan 8.270 nan 0.000 0.486 314 N N -0.736 118.084 118.700 0.200 0.000 2.227 314 N HA -0.061 4.681 4.740 0.003 0.000 0.196 314 N C 0.703 176.331 175.510 0.197 0.000 1.142 314 N CA 0.165 53.310 53.050 0.160 0.000 0.887 314 N CB 0.363 38.924 38.487 0.124 0.000 1.022 314 N HN 0.380 nan 8.380 nan 0.000 0.500 315 W N 2.061 123.378 121.300 0.028 0.000 2.539 315 W HA 0.040 4.701 4.660 0.001 0.000 0.299 315 W C 0.487 176.965 176.519 -0.069 0.000 1.165 315 W CA 0.747 58.064 57.345 -0.047 0.000 1.400 315 W CB -0.226 29.173 29.460 -0.103 0.000 1.123 315 W HN -0.040 nan 8.180 nan 0.000 0.533 316 H N 1.750 120.899 119.070 0.131 0.000 2.757 316 H HA 0.074 4.632 4.556 0.003 0.000 0.370 316 H C -1.765 173.556 175.328 -0.011 0.000 1.172 316 H CA -0.559 55.504 56.048 0.025 0.000 1.426 316 H CB -0.015 29.804 29.762 0.095 0.000 1.438 316 H HN -0.091 nan 8.280 nan 0.000 0.612 317 P HA 0.016 nan 4.420 nan 0.000 0.271 317 P C 0.054 177.409 177.300 0.092 0.000 1.218 317 P CA -0.349 62.788 63.100 0.062 0.000 0.780 317 P CB 1.167 32.905 31.700 0.063 0.000 0.901 318 K N 1.305 121.749 120.400 0.072 0.000 2.118 318 K HA 0.271 4.593 4.320 0.003 0.000 0.240 318 K C 1.554 178.197 176.600 0.071 0.000 1.035 318 K CA -0.296 56.032 56.287 0.069 0.000 0.899 318 K CB 0.067 32.600 32.500 0.056 0.000 1.085 318 K HN 0.442 nan 8.250 nan 0.000 0.498 319 A N 0.779 123.632 122.820 0.055 0.000 1.855 319 A HA -0.091 4.230 4.320 0.003 0.000 0.215 319 A C 0.806 178.415 177.584 0.042 0.000 1.191 319 A CA 1.018 53.082 52.037 0.046 0.000 0.613 319 A CB -0.208 18.810 19.000 0.030 0.000 0.829 319 A HN 0.415 nan 8.150 nan 0.000 0.442 320 L N 1.922 123.167 121.223 0.036 0.000 2.259 320 L HA 0.465 4.806 4.340 0.003 0.000 0.288 320 L C -0.165 176.732 176.870 0.046 0.000 1.051 320 L CA 0.489 55.346 54.840 0.028 0.000 0.824 320 L CB 0.728 42.796 42.059 0.016 0.000 1.206 320 L HN 0.220 nan 8.230 nan 0.000 0.429 321 T N 2.720 117.314 114.554 0.067 0.000 3.241 321 T HA 0.423 4.774 4.350 0.003 0.000 0.387 321 T C -1.967 172.793 174.700 0.101 0.000 1.451 321 T CA -1.644 60.515 62.100 0.100 0.000 1.363 321 T CB 0.842 69.801 68.868 0.153 0.000 1.074 321 T HN 0.400 nan 8.240 nan 0.000 0.598 322 P HA -0.142 nan 4.420 nan 0.000 0.217 322 P C 1.107 178.443 177.300 0.060 0.000 1.148 322 P CA 1.092 64.216 63.100 0.040 0.000 0.834 322 P CB 0.133 31.845 31.700 0.020 0.000 0.783 323 D N -2.512 117.941 120.400 0.088 0.000 2.264 323 D HA -0.139 4.502 4.640 0.003 0.000 0.208 323 D C 0.461 176.865 176.300 0.174 0.000 0.966 323 D CA 0.880 54.936 54.000 0.094 0.000 0.864 323 D CB -0.398 40.451 40.800 0.081 0.000 0.933 323 D HN 0.232 nan 8.370 nan 0.000 0.499 324 Y N 2.475 122.815 120.300 0.067 0.000 2.880 324 Y HA 0.181 4.733 4.550 0.003 0.000 0.329 324 Y C 1.107 177.061 175.900 0.090 0.000 1.156 324 Y CA -1.215 56.968 58.100 0.138 0.000 1.348 324 Y CB -0.456 38.098 38.460 0.158 0.000 1.280 324 Y HN -0.258 nan 8.280 nan 0.000 0.516 325 K N 1.046 121.494 120.400 0.081 0.000 2.090 325 K HA -0.269 4.053 4.320 0.003 0.000 0.218 325 K C 1.617 178.120 176.600 -0.162 0.000 1.055 325 K CA 2.675 58.934 56.287 -0.048 0.000 0.941 325 K CB -0.269 32.206 32.500 -0.042 0.000 0.722 325 K HN 0.521 nan 8.250 nan 0.000 0.458 326 T N 0.920 115.311 114.554 -0.272 0.000 2.759 326 T HA -0.183 4.168 4.350 0.003 0.000 0.269 326 T C 2.090 176.581 174.700 -0.348 0.000 1.042 326 T CA 1.766 63.687 62.100 -0.299 0.000 1.140 326 T CB -0.427 68.289 68.868 -0.253 0.000 0.864 326 T HN 0.483 nan 8.240 nan 0.000 0.455 327 S N 1.475 116.846 115.700 -0.549 0.000 2.440 327 S HA -0.119 4.353 4.470 0.003 0.000 0.240 327 S C 1.985 176.503 174.600 -0.137 0.000 1.014 327 S CA 0.786 58.809 58.200 -0.296 0.000 0.980 327 S CB -0.938 62.136 63.200 -0.209 0.000 0.775 327 S HN 0.546 nan 8.310 nan 0.000 0.499 328 I N 1.993 122.490 120.570 -0.122 0.000 2.091 328 I HA -0.214 3.957 4.170 0.003 0.000 0.239 328 I C 2.984 179.070 176.117 -0.053 0.000 1.061 328 I CA 1.700 62.961 61.300 -0.065 0.000 1.317 328 I CB -0.689 37.279 38.000 -0.053 0.000 1.031 328 I HN 0.505 nan 8.210 nan 0.000 0.401 329 A N 0.137 122.921 122.820 -0.060 0.000 2.169 329 A HA 0.039 4.361 4.320 0.003 0.000 0.212 329 A C 1.729 179.289 177.584 -0.041 0.000 1.153 329 A CA 0.431 52.443 52.037 -0.043 0.000 0.756 329 A CB -0.230 18.747 19.000 -0.039 0.000 0.813 329 A HN 0.374 nan 8.150 nan 0.000 0.471 330 R N 0.551 121.019 120.500 -0.055 0.000 2.700 330 R HA 0.194 4.535 4.340 0.003 0.000 0.377 330 R C -0.704 175.578 176.300 -0.029 0.000 1.130 330 R CA 0.353 56.428 56.100 -0.042 0.000 1.055 330 R CB 0.398 30.667 30.300 -0.050 0.000 1.387 330 R HN 0.438 nan 8.270 nan 0.000 0.580 331 S N -0.020 115.666 115.700 -0.023 0.000 2.532 331 S HA 0.564 5.035 4.470 0.003 0.000 0.299 331 S C -2.571 172.026 174.600 -0.005 0.000 1.105 331 S CA -1.765 56.430 58.200 -0.009 0.000 1.018 331 S CB 2.122 65.317 63.200 -0.008 0.000 1.021 331 S HN -0.103 nan 8.310 nan 0.000 0.483 332 P HA 0.325 nan 4.420 nan 0.000 0.268 332 P C 0.292 177.594 177.300 0.004 0.000 1.208 332 P CA -0.554 62.547 63.100 0.002 0.000 0.777 332 P CB 0.516 32.218 31.700 0.005 0.000 0.875 333 R N -0.086 120.416 120.500 0.003 0.000 2.307 333 R HA 0.146 4.487 4.340 0.003 0.000 0.200 333 R C 0.499 176.803 176.300 0.006 0.000 0.893 333 R CA 0.293 56.395 56.100 0.004 0.000 1.042 333 R CB 0.200 30.501 30.300 0.002 0.000 1.059 333 R HN 0.546 nan 8.270 nan 0.000 0.530 334 Q N 0.412 120.216 119.800 0.006 0.000 2.256 334 Q HA 0.451 4.793 4.340 0.003 0.000 0.232 334 Q C -0.329 175.677 176.000 0.010 0.000 0.965 334 Q CA -0.365 55.442 55.803 0.008 0.000 0.908 334 Q CB 1.248 29.990 28.738 0.007 0.000 1.209 334 Q HN 0.091 nan 8.270 nan 0.000 0.489 335 A N 1.478 124.305 122.820 0.012 0.000 2.386 335 A HA 0.337 4.658 4.320 0.003 0.000 0.248 335 A C 0.010 177.602 177.584 0.013 0.000 1.082 335 A CA -0.409 51.636 52.037 0.014 0.000 0.789 335 A CB 0.076 19.085 19.000 0.015 0.000 1.025 335 A HN 0.677 nan 8.150 nan 0.000 0.490 336 L N 1.249 122.481 121.223 0.015 0.000 2.483 336 L HA 0.139 4.480 4.340 0.003 0.000 0.276 336 L C -0.210 176.668 176.870 0.014 0.000 1.213 336 L CA -0.269 54.579 54.840 0.013 0.000 0.843 336 L CB 0.616 42.684 42.059 0.015 0.000 1.107 336 L HN 0.406 nan 8.230 nan 0.000 0.487 337 V N 2.361 122.283 119.914 0.013 0.000 2.348 337 V HA 0.127 4.249 4.120 0.003 0.000 0.270 337 V C 0.273 176.377 176.094 0.016 0.000 1.037 337 V CA -0.342 61.967 62.300 0.014 0.000 0.872 337 V CB 1.222 33.052 31.823 0.012 0.000 1.002 337 V HN 0.785 nan 8.190 nan 0.000 0.464 338 S N 6.872 122.583 115.700 0.019 0.000 2.528 338 S HA 0.607 5.079 4.470 0.003 0.000 0.277 338 S C -0.089 174.524 174.600 0.022 0.000 1.297 338 S CA -0.274 57.939 58.200 0.022 0.000 1.052 338 S CB 0.439 63.654 63.200 0.025 0.000 0.917 338 S HN 0.703 nan 8.310 nan 0.000 0.492 339 I N 0.367 120.950 120.570 0.023 0.000 2.730 339 I HA 0.669 4.841 4.170 0.003 0.000 0.298 339 I C -2.524 173.611 176.117 0.030 0.000 1.089 339 I CA -2.639 58.675 61.300 0.024 0.000 1.041 339 I CB 1.677 39.689 38.000 0.020 0.000 1.235 339 I HN 0.352 nan 8.210 nan 0.000 0.423 340 P HA 0.191 nan 4.420 nan 0.000 0.272 340 P C -1.143 176.181 177.300 0.040 0.000 1.223 340 P CA -0.142 62.979 63.100 0.035 0.000 0.784 340 P CB 0.745 32.464 31.700 0.031 0.000 0.923 341 Q N 0.630 120.461 119.800 0.052 0.000 2.327 341 Q HA 0.407 4.748 4.340 0.003 0.000 0.254 341 Q C 0.394 176.426 176.000 0.053 0.000 0.952 341 Q CA -0.122 55.720 55.803 0.066 0.000 0.884 341 Q CB 0.815 29.617 28.738 0.107 0.000 1.224 341 Q HN 0.640 nan 8.270 nan 0.000 0.422 342 S N 0.963 116.694 115.700 0.051 0.000 2.697 342 S HA 0.365 4.836 4.470 0.003 0.000 0.289 342 S C 0.627 175.255 174.600 0.047 0.000 1.149 342 S CA -0.938 57.286 58.200 0.040 0.000 0.850 342 S CB 0.678 63.895 63.200 0.029 0.000 1.151 342 S HN 0.755 nan 8.310 nan 0.000 0.491 343 I N 1.388 121.980 120.570 0.037 0.000 2.315 343 I HA -0.184 3.987 4.170 0.003 0.000 0.251 343 I C 1.969 178.106 176.117 0.034 0.000 1.125 343 I CA 1.621 62.943 61.300 0.038 0.000 1.392 343 I CB -0.637 37.378 38.000 0.024 0.000 1.065 343 I HN 0.790 nan 8.210 nan 0.000 0.424 344 S N 0.711 116.427 115.700 0.026 0.000 2.370 344 S HA -0.221 4.250 4.470 0.003 0.000 0.226 344 S C 1.620 176.230 174.600 0.017 0.000 1.033 344 S CA 1.853 60.063 58.200 0.017 0.000 1.011 344 S CB -0.107 63.102 63.200 0.014 0.000 0.852 344 S HN 0.538 nan 8.310 nan 0.000 0.457 345 E N 0.152 120.368 120.200 0.027 0.000 2.190 345 E HA 0.011 4.363 4.350 0.003 0.000 0.191 345 E C 2.195 178.813 176.600 0.029 0.000 0.978 345 E CA 1.140 57.551 56.400 0.018 0.000 0.839 345 E CB -0.336 29.380 29.700 0.027 0.000 0.787 345 E HN 0.633 nan 8.360 nan 0.000 0.473 346 T N -1.550 113.068 114.554 0.107 0.000 3.148 346 T HA 0.033 4.385 4.350 0.003 0.000 0.253 346 T C 0.887 175.699 174.700 0.186 0.000 1.134 346 T CA 0.468 62.717 62.100 0.248 0.000 1.051 346 T CB -0.511 68.526 68.868 0.282 0.000 0.959 346 T HN 0.155 nan 8.240 nan 0.000 0.525 347 T N -1.965 112.636 114.554 0.078 0.000 2.940 347 T HA 0.789 5.141 4.350 0.003 0.000 0.288 347 T C -0.033 174.669 174.700 0.002 0.000 1.045 347 T CA -0.429 61.701 62.100 0.050 0.000 1.018 347 T CB 1.982 70.868 68.868 0.030 0.000 1.151 347 T HN 0.507 nan 8.240 nan 0.000 0.529 348 G N 0.477 109.270 108.800 -0.013 0.000 2.559 348 G HA2 0.638 4.600 3.960 0.003 0.000 0.291 348 G HA3 0.638 4.600 3.960 0.003 0.000 0.291 348 G C -3.158 171.681 174.900 -0.101 0.000 1.424 348 G CA -1.164 43.911 45.100 -0.042 0.000 0.786 348 G HN 0.781 nan 8.290 nan 0.000 0.485 349 P HA 0.241 nan 4.420 nan 0.000 0.271 349 P C -0.932 176.044 177.300 -0.539 0.000 1.218 349 P CA -0.451 62.377 63.100 -0.454 0.000 0.780 349 P CB 0.934 32.157 31.700 -0.795 0.000 0.901 350 N N 1.785 120.186 118.700 -0.498 0.000 2.417 350 N HA 0.192 4.934 4.740 0.003 0.000 0.274 350 N C -0.733 174.561 175.510 -0.359 0.000 0.987 350 N CA -0.518 52.359 53.050 -0.289 0.000 0.912 350 N CB 0.478 38.904 38.487 -0.102 0.000 1.177 350 N HN 0.133 nan 8.380 nan 0.000 0.490 351 F N 1.462 121.440 119.950 0.048 0.000 2.645 351 F HA 0.266 4.795 4.527 0.003 0.000 0.300 351 F C 2.034 177.872 175.800 0.064 0.000 1.115 351 F CA -0.418 57.621 58.000 0.065 0.000 1.355 351 F CB 0.083 39.144 39.000 0.102 0.000 1.026 351 F HN 0.392 nan 8.300 nan 0.000 0.536 352 S N -0.407 115.329 115.700 0.061 0.000 2.392 352 S HA -0.262 4.209 4.470 0.003 0.000 0.232 352 S C 1.235 175.687 174.600 -0.246 0.000 1.041 352 S CA 1.740 59.858 58.200 -0.136 0.000 1.026 352 S CB -0.504 62.475 63.200 -0.368 0.000 0.845 352 S HN 0.592 nan 8.310 nan 0.000 0.465 353 H N -0.524 118.625 119.070 0.131 0.000 2.519 353 H HA 0.366 4.924 4.556 0.003 0.000 0.289 353 H C -0.135 175.235 175.328 0.071 0.000 1.040 353 H CA -0.546 55.557 56.048 0.092 0.000 1.165 353 H CB 0.051 29.841 29.762 0.047 0.000 1.462 353 H HN 0.146 nan 8.280 nan 0.000 0.555 354 L N 1.531 122.829 121.223 0.124 0.000 2.410 354 L HA 0.274 4.616 4.340 0.003 0.000 0.273 354 L C 0.891 177.646 176.870 -0.191 0.000 1.152 354 L CA -0.100 54.683 54.840 -0.095 0.000 0.855 354 L CB 0.648 42.562 42.059 -0.241 0.000 1.129 354 L HN 0.201 nan 8.230 nan 0.000 0.463 355 G N 5.252 113.949 108.800 -0.172 0.000 2.519 355 G HA2 0.277 4.238 3.960 0.003 0.000 0.306 355 G HA3 0.277 4.238 3.960 0.003 0.000 0.306 355 G C -0.609 174.197 174.900 -0.157 0.000 0.965 355 G CA -0.358 44.695 45.100 -0.079 0.000 1.291 355 G HN 0.457 nan 8.290 nan 0.000 0.450 356 F N 1.832 121.801 119.950 0.031 0.000 2.410 356 F HA 0.437 4.966 4.527 0.003 0.000 0.348 356 F C 1.381 177.193 175.800 0.020 0.000 1.106 356 F CA -0.312 57.704 58.000 0.027 0.000 1.163 356 F CB 1.391 40.403 39.000 0.021 0.000 1.129 356 F HN 0.504 nan 8.300 nan 0.000 0.516 357 G N 1.166 110.084 108.800 0.197 0.000 2.614 357 G HA2 0.305 4.266 3.960 0.003 0.000 0.239 357 G HA3 0.305 4.266 3.960 0.003 0.000 0.239 357 G C 0.838 175.806 174.900 0.113 0.000 1.240 357 G CA -0.081 45.084 45.100 0.108 0.000 0.842 357 G HN 0.925 nan 8.290 nan 0.000 0.584 358 A N 0.143 122.947 122.820 -0.026 0.000 2.019 358 A HA -0.027 4.295 4.320 0.003 0.000 0.219 358 A C 1.519 179.124 177.584 0.035 0.000 1.164 358 A CA 1.267 53.249 52.037 -0.093 0.000 0.644 358 A CB -0.233 18.584 19.000 -0.305 0.000 0.805 358 A HN 0.635 nan 8.150 nan 0.000 0.449 359 H N -0.894 118.301 119.070 0.207 0.000 2.512 359 H HA 0.156 4.713 4.556 0.003 0.000 0.276 359 H C 0.297 175.767 175.328 0.237 0.000 1.126 359 H CA -0.363 55.793 56.048 0.179 0.000 1.060 359 H CB -0.004 29.808 29.762 0.084 0.000 1.646 359 H HN 0.370 nan 8.280 nan 0.000 0.571 360 D N 0.408 121.076 120.400 0.447 0.000 2.158 360 D HA -0.166 4.475 4.640 0.003 0.000 0.197 360 D C 1.653 178.232 176.300 0.465 0.000 0.995 360 D CA 1.480 55.724 54.000 0.406 0.000 0.846 360 D CB -0.058 40.995 40.800 0.423 0.000 0.941 360 D HN 0.775 nan 8.370 nan 0.000 0.456 361 H N -2.717 116.505 119.070 0.253 0.000 2.549 361 H HA 0.287 4.845 4.556 0.002 0.000 0.279 361 H C -0.315 175.229 175.328 0.360 0.000 1.018 361 H CA -0.461 55.808 56.048 0.368 0.000 1.175 361 H CB 0.346 30.124 29.762 0.026 0.000 1.485 361 H HN -0.204 nan 8.280 nan 0.000 0.543 362 D N 1.330 121.595 120.400 -0.225 0.000 2.477 362 D HA 0.081 4.723 4.640 0.003 0.000 0.239 362 D C 0.555 176.856 176.300 0.001 0.000 1.102 362 D CA -0.549 53.332 54.000 -0.197 0.000 0.901 362 D CB 0.945 41.551 40.800 -0.322 0.000 1.026 362 D HN 0.239 nan 8.370 nan 0.000 0.515 363 L N 2.936 124.206 121.223 0.079 0.000 2.362 363 L HA -0.081 4.261 4.340 0.003 0.000 0.219 363 L C 2.029 178.994 176.870 0.160 0.000 1.134 363 L CA 0.641 55.538 54.840 0.095 0.000 0.807 363 L CB -0.260 41.871 42.059 0.119 0.000 0.927 363 L HN 0.412 nan 8.230 nan 0.000 0.447 364 L N -1.433 119.859 121.223 0.115 0.000 2.217 364 L HA -0.070 4.272 4.340 0.003 0.000 0.211 364 L C 1.935 178.838 176.870 0.055 0.000 1.107 364 L CA 1.626 56.530 54.840 0.107 0.000 0.783 364 L CB -0.307 41.782 42.059 0.051 0.000 0.919 364 L HN 0.209 nan 8.230 nan 0.000 0.442 365 L N -1.164 120.043 121.223 -0.028 0.000 2.609 365 L HA 0.134 4.476 4.340 0.003 0.000 0.230 365 L C 1.447 178.324 176.870 0.010 0.000 1.064 365 L CA 0.175 54.961 54.840 -0.090 0.000 0.873 365 L CB -0.400 41.410 42.059 -0.415 0.000 1.139 365 L HN 0.286 nan 8.230 nan 0.000 0.490 366 N N 0.952 119.694 118.700 0.070 0.000 2.666 366 N HA -0.150 4.591 4.740 0.003 0.000 0.194 366 N C 0.072 175.678 175.510 0.159 0.000 1.220 366 N CA 0.487 53.626 53.050 0.148 0.000 0.928 366 N CB -0.230 38.355 38.487 0.163 0.000 0.997 366 N HN 0.311 nan 8.380 nan 0.000 0.447 372 L N 1.201 122.459 121.223 0.059 0.000 2.334 372 L HA 0.675 5.016 4.340 0.003 0.000 0.276 372 L C -2.006 174.902 176.870 0.063 0.000 1.014 372 L CA -2.250 52.625 54.840 0.058 0.000 0.815 372 L CB 1.464 43.541 42.059 0.031 0.000 1.268 372 L HN 0.280 nan 8.230 nan 0.000 0.428 373 P HA 0.242 nan 4.420 nan 0.000 0.269 373 P C -0.593 176.684 177.300 -0.039 0.000 1.215 373 P CA -0.049 63.076 63.100 0.042 0.000 0.780 373 P CB 0.526 32.259 31.700 0.054 0.000 0.898 374 I N 1.204 121.728 120.570 -0.077 0.000 2.365 374 I HA 0.627 4.798 4.170 0.003 0.000 0.291 374 I C 0.961 176.990 176.117 -0.148 0.000 1.004 374 I CA 0.673 61.922 61.300 -0.085 0.000 1.311 374 I CB 0.730 38.694 38.000 -0.059 0.000 1.401 374 I HN 0.572 nan 8.210 nan 0.000 0.491 375 G N 4.389 113.114 108.800 -0.126 0.000 2.359 375 G HA2 -0.001 3.961 3.960 0.003 0.000 0.314 375 G HA3 -0.001 3.961 3.960 0.003 0.000 0.314 375 G C -1.371 173.456 174.900 -0.121 0.000 1.364 375 G CA -1.031 43.975 45.100 -0.156 0.000 0.978 375 G HN 0.525 nan 8.290 nan 0.000 0.615 376 E N 0.807 120.931 120.200 -0.127 0.000 2.220 376 E HA 0.301 4.653 4.350 0.003 0.000 0.272 376 E C 0.537 177.099 176.600 -0.064 0.000 1.099 376 E CA -0.024 56.324 56.400 -0.087 0.000 0.907 376 E CB 0.558 30.200 29.700 -0.097 0.000 1.022 376 E HN 0.394 nan 8.360 nan 0.000 0.428 377 R N 3.429 123.912 120.500 -0.029 0.000 2.442 377 R HA 0.334 4.676 4.340 0.003 0.000 0.291 377 R C 0.256 176.581 176.300 0.042 0.000 1.069 377 R CA 0.169 56.271 56.100 0.003 0.000 1.022 377 R CB 0.008 30.313 30.300 0.009 0.000 0.976 377 R HN 0.527 nan 8.270 nan 0.000 0.443 378 I N -1.421 119.196 120.570 0.079 0.000 3.102 378 I HA 0.537 4.709 4.170 0.003 0.000 0.310 378 I C -0.954 175.268 176.117 0.175 0.000 1.246 378 I CA -1.355 60.035 61.300 0.150 0.000 0.979 378 I CB 1.994 40.133 38.000 0.232 0.000 1.267 378 I HN 0.372 nan 8.210 nan 0.000 0.451 379 I N 3.147 123.842 120.570 0.208 0.000 2.406 379 I HA 0.456 4.628 4.170 0.003 0.000 0.290 379 I C -0.754 175.546 176.117 0.306 0.000 0.999 379 I CA -0.975 60.457 61.300 0.221 0.000 1.124 379 I CB 2.040 40.127 38.000 0.145 0.000 1.289 379 I HN 0.292 nan 8.210 nan 0.000 0.441 380 V N 6.036 126.176 119.914 0.377 0.000 2.347 380 V HA 0.828 4.949 4.120 0.003 0.000 0.280 380 V C 0.159 176.503 176.094 0.416 0.000 1.021 380 V CA -0.301 62.278 62.300 0.464 0.000 0.847 380 V CB 0.988 33.144 31.823 0.555 0.000 0.990 380 V HN 0.835 nan 8.190 nan 0.000 0.444 381 A N 3.596 126.548 122.820 0.220 0.000 2.566 381 A HA 1.073 5.394 4.320 0.003 0.000 0.292 381 A C -0.080 177.346 177.584 -0.264 0.000 1.112 381 A CA -0.054 51.877 52.037 -0.176 0.000 0.707 381 A CB 2.223 21.173 19.000 -0.083 0.000 1.302 381 A HN 1.478 nan 8.150 nan 0.000 0.409 382 G N -0.350 108.076 108.800 -0.623 0.000 2.325 382 G HA2 0.542 4.504 3.960 0.003 0.000 0.295 382 G HA3 0.542 4.504 3.960 0.003 0.000 0.295 382 G C -1.625 173.190 174.900 -0.141 0.000 1.274 382 G CA -0.648 44.322 45.100 -0.216 0.000 0.857 382 G HN 0.789 nan 8.290 nan 0.000 0.499 383 R N -0.742 119.745 120.500 -0.022 0.000 2.686 383 R HA 0.661 5.002 4.340 0.003 0.000 0.283 383 R C -1.299 174.969 176.300 -0.053 0.000 0.978 383 R CA -0.589 55.392 56.100 -0.199 0.000 0.897 383 R CB 2.338 32.349 30.300 -0.481 0.000 1.192 383 R HN 0.404 nan 8.270 nan 0.000 0.457 384 V N 5.148 125.040 119.914 -0.036 0.000 2.370 384 V HA 0.410 4.532 4.120 0.003 0.000 0.279 384 V C -0.014 176.046 176.094 -0.057 0.000 1.029 384 V CA -0.530 61.763 62.300 -0.011 0.000 0.870 384 V CB 1.239 33.089 31.823 0.046 0.000 0.984 384 V HN 0.580 nan 8.190 nan 0.000 0.451 385 V N 1.613 121.496 119.914 -0.052 0.000 3.040 385 V HA 0.822 4.943 4.120 0.003 0.000 0.312 385 V C -0.589 175.501 176.094 -0.007 0.000 1.115 385 V CA -0.853 61.426 62.300 -0.036 0.000 0.998 385 V CB 2.228 34.019 31.823 -0.053 0.000 1.042 385 V HN 0.793 nan 8.190 nan 0.000 0.433 386 D N 1.388 121.802 120.400 0.023 0.000 2.451 386 D HA 0.233 4.875 4.640 0.003 0.000 0.259 386 D C 0.720 177.003 176.300 -0.030 0.000 1.201 386 D CA -0.260 53.765 54.000 0.041 0.000 1.028 386 D CB 1.019 41.893 40.800 0.123 0.000 1.095 386 D HN 0.656 nan 8.370 nan 0.000 0.539 387 Q N -1.259 118.468 119.800 -0.121 0.000 2.437 387 Q HA -0.109 4.233 4.340 0.003 0.000 0.210 387 Q C 0.666 176.467 176.000 -0.332 0.000 0.972 387 Q CA 0.902 56.548 55.803 -0.263 0.000 0.903 387 Q CB -0.219 28.307 28.738 -0.353 0.000 0.967 387 Q HN 0.508 nan 8.270 nan 0.000 0.486 388 Y N -0.760 119.528 120.300 -0.019 0.000 2.466 388 Y HA 0.191 4.743 4.550 0.003 0.000 0.272 388 Y C 1.582 177.468 175.900 -0.023 0.000 1.169 388 Y CA 0.455 58.542 58.100 -0.022 0.000 1.285 388 Y CB 0.494 38.942 38.460 -0.020 0.000 1.078 388 Y HN 0.178 nan 8.280 nan 0.000 0.523 389 G N 0.431 109.272 108.800 0.069 0.000 2.159 389 G HA2 -0.323 3.639 3.960 0.003 0.000 0.256 389 G HA3 -0.323 3.639 3.960 0.003 0.000 0.256 389 G C 0.406 175.329 174.900 0.038 0.000 0.977 389 G CA 0.216 45.335 45.100 0.032 0.000 0.652 389 G HN 0.347 nan 8.290 nan 0.000 0.531 390 K N 1.075 121.520 120.400 0.075 0.000 2.218 390 K HA 0.485 4.807 4.320 0.003 0.000 0.276 390 K C -2.348 174.265 176.600 0.021 0.000 1.022 390 K CA -1.731 54.585 56.287 0.049 0.000 0.946 390 K CB 1.085 33.630 32.500 0.074 0.000 1.000 390 K HN 0.046 nan 8.250 nan 0.000 0.468 391 P HA 0.021 nan 4.420 nan 0.000 0.272 391 P C -1.143 176.157 177.300 0.000 0.000 1.223 391 P CA -0.465 62.614 63.100 -0.035 0.000 0.784 391 P CB 0.784 32.450 31.700 -0.056 0.000 0.923 392 V N 4.415 124.327 119.914 -0.002 0.000 2.257 392 V HA 0.269 4.390 4.120 0.003 0.000 0.269 392 V C -1.973 174.138 176.094 0.028 0.000 1.040 392 V CA -1.807 60.513 62.300 0.033 0.000 0.813 392 V CB 0.851 32.705 31.823 0.051 0.000 1.065 392 V HN 0.564 nan 8.190 nan 0.000 0.457 393 P HA 0.223 nan 4.420 nan 0.000 0.278 393 P C -0.120 177.206 177.300 0.043 0.000 1.238 393 P CA -0.206 62.911 63.100 0.028 0.000 0.794 393 P CB 0.395 32.110 31.700 0.024 0.000 0.955 394 N N -2.013 116.710 118.700 0.039 0.000 2.707 394 N HA -0.182 4.560 4.740 0.003 0.000 0.253 394 N C -0.009 175.556 175.510 0.093 0.000 0.998 394 N CA 1.091 54.169 53.050 0.047 0.000 0.751 394 N CB -2.300 36.206 38.487 0.033 0.000 0.920 394 N HN 0.448 nan 8.380 nan 0.000 0.539 395 T N -0.429 114.182 114.554 0.095 0.000 2.927 395 T HA 0.590 4.942 4.350 0.003 0.000 0.281 395 T C -0.260 174.526 174.700 0.144 0.000 0.998 395 T CA -0.824 61.361 62.100 0.142 0.000 1.019 395 T CB 0.805 69.741 68.868 0.114 0.000 1.061 395 T HN 0.252 nan 8.240 nan 0.000 0.518 396 L N 3.869 125.201 121.223 0.182 0.000 2.275 396 L HA 0.658 4.999 4.340 0.003 0.000 0.288 396 L C -1.147 175.771 176.870 0.079 0.000 1.046 396 L CA -0.161 54.741 54.840 0.104 0.000 0.805 396 L CB 1.046 43.053 42.059 -0.085 0.000 1.193 396 L HN 0.363 nan 8.230 nan 0.000 0.426 397 V N 4.946 124.914 119.914 0.091 0.000 2.483 397 V HA 0.528 4.649 4.120 0.003 0.000 0.297 397 V C -0.526 175.690 176.094 0.203 0.000 1.027 397 V CA -0.662 61.718 62.300 0.133 0.000 0.855 397 V CB 1.654 33.522 31.823 0.074 0.000 0.995 397 V HN 0.792 nan 8.190 nan 0.000 0.424 398 E N 4.850 125.118 120.200 0.113 0.000 2.238 398 E HA 0.825 5.177 4.350 0.003 0.000 0.267 398 E C -0.793 175.713 176.600 -0.156 0.000 0.887 398 E CA -0.825 55.617 56.400 0.070 0.000 0.769 398 E CB 2.545 32.309 29.700 0.107 0.000 1.187 398 E HN 0.749 nan 8.360 nan 0.000 0.416 399 M N 0.445 119.836 119.600 -0.349 0.000 2.550 399 M HA 0.802 5.284 4.480 0.003 0.000 0.292 399 M C -1.876 174.362 176.300 -0.104 0.000 1.221 399 M CA -0.634 54.272 55.300 -0.656 0.000 0.873 399 M CB 1.561 33.249 32.600 -1.520 0.000 1.727 399 M HN 0.609 nan 8.290 nan 0.000 0.459 400 W N 0.760 121.898 121.300 -0.270 0.000 3.363 400 W HA 0.783 5.445 4.660 0.004 0.000 0.306 400 W C -2.042 174.501 176.519 0.040 0.000 1.253 400 W CA -0.421 56.857 57.345 -0.112 0.000 1.195 400 W CB 0.680 30.094 29.460 -0.076 0.000 1.366 400 W HN 1.186 nan 8.180 nan 0.000 0.551 401 Q N 1.906 121.816 119.800 0.184 0.000 2.782 401 Q HA 0.799 5.141 4.340 0.003 0.000 0.308 401 Q C -1.236 174.679 176.000 -0.143 0.000 0.883 401 Q CA -1.197 54.616 55.803 0.017 0.000 0.755 401 Q CB 1.504 30.190 28.738 -0.086 0.000 1.454 401 Q HN 0.958 nan 8.270 nan 0.000 0.452 402 A N 1.033 123.433 122.820 -0.700 0.000 2.259 402 A HA 0.536 4.857 4.320 0.003 0.000 0.278 402 A C -0.131 177.337 177.584 -0.193 0.000 1.107 402 A CA -0.041 51.541 52.037 -0.757 0.000 0.828 402 A CB -0.014 18.432 19.000 -0.924 0.000 1.111 402 A HN 0.814 nan 8.150 nan 0.000 0.498 403 N N -0.611 118.019 118.700 -0.117 0.000 2.374 403 N HA 0.372 5.114 4.740 0.003 0.000 0.284 403 N C 0.975 176.322 175.510 -0.271 0.000 1.280 403 N CA 0.239 53.130 53.050 -0.265 0.000 0.963 403 N CB -0.081 38.309 38.487 -0.162 0.000 1.141 403 N HN 0.622 nan 8.380 nan 0.000 0.565 404 A N -1.156 121.468 122.820 -0.326 0.000 1.986 404 A HA -0.010 4.312 4.320 0.003 0.000 0.220 404 A C 1.843 179.362 177.584 -0.109 0.000 1.171 404 A CA 1.891 53.790 52.037 -0.230 0.000 0.640 404 A CB -1.541 17.321 19.000 -0.230 0.000 0.811 404 A HN 0.826 nan 8.150 nan 0.000 0.451 405 G N -2.470 106.300 108.800 -0.050 0.000 3.042 405 G HA2 0.380 4.342 3.960 0.003 0.000 0.212 405 G HA3 0.380 4.342 3.960 0.003 0.000 0.212 405 G C 1.100 176.116 174.900 0.194 0.000 1.166 405 G CA 0.505 45.639 45.100 0.057 0.000 0.767 405 G HN 1.642 nan 8.290 nan 0.000 0.546 406 G N -0.450 108.416 108.800 0.111 0.000 2.141 406 G HA2 -0.254 3.708 3.960 0.003 0.000 0.242 406 G HA3 -0.254 3.708 3.960 0.003 0.000 0.242 406 G C 0.349 175.468 174.900 0.366 0.000 0.982 406 G CA 0.269 45.495 45.100 0.210 0.000 0.662 406 G HN 0.713 nan 8.290 nan 0.000 0.527 407 R N -0.045 120.608 120.500 0.255 0.000 2.312 407 R HA 0.677 5.019 4.340 0.003 0.000 0.311 407 R C -0.592 175.789 176.300 0.135 0.000 1.004 407 R CA -0.841 55.448 56.100 0.314 0.000 0.902 407 R CB 0.228 30.657 30.300 0.215 0.000 1.073 407 R HN 0.164 nan 8.270 nan 0.000 0.457 408 Y N 2.342 122.767 120.300 0.208 0.000 2.361 408 Y HA 0.373 4.924 4.550 0.002 0.000 0.332 408 Y C 0.824 176.803 175.900 0.132 0.000 1.101 408 Y CA -0.555 57.622 58.100 0.129 0.000 1.137 408 Y CB 1.499 39.998 38.460 0.065 0.000 1.207 408 Y HN 0.403 nan 8.280 nan 0.000 0.463 409 R N 3.583 124.238 120.500 0.258 0.000 4.138 409 R HA 0.082 4.423 4.340 0.003 0.000 0.206 409 R C -1.164 175.218 176.300 0.138 0.000 1.667 409 R CA 0.110 56.284 56.100 0.124 0.000 1.481 409 R CB -0.598 29.686 30.300 -0.027 0.000 1.388 409 R HN 0.636 nan 8.270 nan 0.000 0.776 410 H N 1.465 120.592 119.070 0.094 0.000 2.856 410 H HA 0.133 4.691 4.556 0.003 0.000 0.355 410 H C 0.099 175.455 175.328 0.046 0.000 1.079 410 H CA -0.550 55.520 56.048 0.037 0.000 1.240 410 H CB 1.456 31.209 29.762 -0.015 0.000 1.701 410 H HN 0.265 nan 8.280 nan 0.000 0.527 411 K N 2.602 123.003 120.400 0.002 0.000 2.089 411 K HA -0.204 4.118 4.320 0.003 0.000 0.210 411 K C 0.943 177.704 176.600 0.268 0.000 1.048 411 K CA 2.129 58.481 56.287 0.108 0.000 0.926 411 K CB 0.001 32.501 32.500 -0.001 0.000 0.714 411 K HN 0.538 nan 8.250 nan 0.000 0.448 412 N N 0.836 119.858 118.700 0.538 0.000 2.461 412 N HA -0.063 4.679 4.740 0.003 0.000 0.188 412 N C -0.303 175.289 175.510 0.137 0.000 1.134 412 N CA -0.118 53.060 53.050 0.214 0.000 0.878 412 N CB 0.137 38.664 38.487 0.067 0.000 0.972 412 N HN 0.128 nan 8.380 nan 0.000 0.456 413 D N 1.027 121.552 120.400 0.208 0.000 2.411 413 D HA 0.113 4.754 4.640 0.003 0.000 0.225 413 D C 0.185 176.636 176.300 0.251 0.000 1.156 413 D CA -0.389 53.761 54.000 0.251 0.000 0.874 413 D CB 0.449 41.445 40.800 0.327 0.000 1.034 413 D HN -0.116 nan 8.370 nan 0.000 0.502 414 R N 3.115 123.750 120.500 0.226 0.000 2.480 414 R HA 0.056 4.397 4.340 0.003 0.000 0.277 414 R C -0.188 176.236 176.300 0.207 0.000 1.008 414 R CA -0.532 55.673 56.100 0.175 0.000 1.090 414 R CB -1.076 29.298 30.300 0.123 0.000 1.234 414 R HN 0.439 nan 8.270 nan 0.000 0.549 415 Y N 2.270 122.643 120.300 0.121 0.000 2.425 415 Y HA -0.023 4.528 4.550 0.003 0.000 0.331 415 Y C 1.693 177.629 175.900 0.060 0.000 1.157 415 Y CA -0.869 57.263 58.100 0.053 0.000 1.372 415 Y CB 0.842 39.335 38.460 0.054 0.000 1.253 415 Y HN 0.080 nan 8.280 nan 0.000 0.536 416 L N 3.701 124.691 121.223 -0.388 0.000 2.265 416 L HA 0.149 4.491 4.340 0.003 0.000 0.215 416 L C 0.738 177.312 176.870 -0.495 0.000 1.117 416 L CA 1.023 55.636 54.840 -0.378 0.000 0.782 416 L CB -1.056 40.872 42.059 -0.218 0.000 0.914 416 L HN 0.665 nan 8.230 nan 0.000 0.441 417 A N 2.080 124.345 122.820 -0.925 0.000 2.445 417 A HA 0.464 4.786 4.320 0.003 0.000 0.242 417 A C -2.092 175.383 177.584 -0.181 0.000 1.075 417 A CA -1.013 50.759 52.037 -0.440 0.000 0.777 417 A CB -0.539 18.269 19.000 -0.320 0.000 1.013 417 A HN 0.296 nan 8.150 nan 0.000 0.493 418 P HA 0.318 nan 4.420 nan 0.000 0.274 418 P C -0.512 176.793 177.300 0.008 0.000 1.256 418 P CA -0.314 62.768 63.100 -0.030 0.000 0.795 418 P CB 0.602 32.288 31.700 -0.024 0.000 1.038 419 L N 0.768 122.007 121.223 0.027 0.000 2.399 419 L HA 0.290 4.632 4.340 0.003 0.000 0.266 419 L C 0.818 177.707 176.870 0.032 0.000 1.114 419 L CA -0.177 54.688 54.840 0.041 0.000 0.804 419 L CB 0.373 42.462 42.059 0.049 0.000 1.146 419 L HN 0.350 nan 8.230 nan 0.000 0.451 420 D N 3.026 123.449 120.400 0.037 0.000 2.381 420 D HA 0.223 4.864 4.640 0.003 0.000 0.235 420 D C -1.758 174.582 176.300 0.067 0.000 1.068 420 D CA -2.096 51.933 54.000 0.047 0.000 0.832 420 D CB 1.868 42.689 40.800 0.035 0.000 1.101 420 D HN 0.152 nan 8.370 nan 0.000 0.515 421 P HA -0.097 nan 4.420 nan 0.000 0.221 421 P C 0.081 177.580 177.300 0.332 0.000 1.145 421 P CA 0.917 64.135 63.100 0.197 0.000 0.795 421 P CB 0.322 32.110 31.700 0.146 0.000 0.775 422 N N -2.071 116.779 118.700 0.249 0.000 2.214 422 N HA 0.150 4.892 4.740 0.003 0.000 0.214 422 N C -0.688 175.023 175.510 0.335 0.000 1.132 422 N CA -0.245 53.008 53.050 0.339 0.000 0.856 422 N CB 0.018 38.630 38.487 0.208 0.000 1.020 422 N HN 0.028 nan 8.380 nan 0.000 0.509 423 F N -0.328 119.514 119.950 -0.180 0.000 2.507 423 F HA 0.540 5.069 4.527 0.003 0.000 0.328 423 F C 0.992 176.248 175.800 -0.907 0.000 1.136 423 F CA -1.055 56.726 58.000 -0.364 0.000 0.930 423 F CB 1.266 40.143 39.000 -0.205 0.000 1.166 423 F HN -0.079 nan 8.300 nan 0.000 0.436 424 G N 2.072 110.051 108.800 -1.369 0.000 2.557 424 G HA2 0.362 4.324 3.960 0.003 0.000 0.213 424 G HA3 0.362 4.324 3.960 0.003 0.000 0.213 424 G C 1.007 175.406 174.900 -0.835 0.000 1.221 424 G CA 0.439 44.930 45.100 -1.015 0.000 0.832 424 G HN 1.669 nan 8.290 nan 0.000 0.556 425 G N -1.917 106.271 108.800 -1.020 0.000 2.159 425 G HA2 -0.027 3.935 3.960 0.003 0.000 0.170 425 G HA3 -0.027 3.935 3.960 0.003 0.000 0.170 425 G C -0.172 174.627 174.900 -0.168 0.000 1.007 425 G CA 0.058 44.828 45.100 -0.550 0.000 0.672 425 G HN 1.000 nan 8.290 nan 0.000 0.507 426 V N -0.076 119.738 119.914 -0.167 0.000 2.735 426 V HA 0.964 5.086 4.120 0.003 0.000 0.310 426 V C 0.574 176.652 176.094 -0.027 0.000 1.061 426 V CA -0.025 62.250 62.300 -0.042 0.000 0.913 426 V CB 1.827 33.639 31.823 -0.019 0.000 1.005 426 V HN 1.119 nan 8.190 nan 0.000 0.428 427 G N 3.198 111.983 108.800 -0.025 0.000 2.696 427 G HA2 0.851 4.812 3.960 0.003 0.000 0.295 427 G HA3 0.851 4.812 3.960 0.003 0.000 0.295 427 G C -1.396 173.637 174.900 0.221 0.000 1.398 427 G CA -0.967 44.199 45.100 0.111 0.000 0.920 427 G HN 0.901 nan 8.290 nan 0.000 0.492 428 R N -1.583 119.224 120.500 0.512 0.000 2.680 428 R HA 0.832 5.174 4.340 0.003 0.000 0.269 428 R C -0.719 175.807 176.300 0.377 0.000 1.026 428 R CA -0.796 55.585 56.100 0.468 0.000 0.889 428 R CB 1.249 31.782 30.300 0.387 0.000 1.241 428 R HN 1.481 nan 8.270 nan 0.000 0.463 429 C N 0.286 119.651 119.300 0.109 0.000 3.253 429 C HA 0.715 5.176 4.460 0.003 0.000 0.342 429 C C -1.829 172.941 174.990 -0.367 0.000 1.306 429 C CA -0.975 57.819 59.018 -0.374 0.000 1.207 429 C CB 1.041 28.503 27.740 -0.462 0.000 1.479 429 C HN 0.934 nan 8.230 nan 0.000 0.469 430 L N 2.803 123.715 121.223 -0.518 0.000 2.329 430 L HA 0.727 5.068 4.340 0.003 0.000 0.279 430 L C 1.081 177.878 176.870 -0.122 0.000 1.014 430 L CA 0.605 55.293 54.840 -0.255 0.000 0.814 430 L CB 2.049 43.926 42.059 -0.304 0.000 1.257 430 L HN 1.108 nan 8.230 nan 0.000 0.424 431 T N -0.412 114.137 114.554 -0.008 0.000 2.900 431 T HA 0.293 4.644 4.350 0.003 0.000 0.307 431 T C -0.036 174.676 174.700 0.020 0.000 1.065 431 T CA -0.705 61.427 62.100 0.053 0.000 1.105 431 T CB 0.505 69.423 68.868 0.083 0.000 0.979 431 T HN 0.637 nan 8.240 nan 0.000 0.544 432 D N 0.963 121.391 120.400 0.046 0.000 2.451 432 D HA 0.231 4.872 4.640 0.003 0.000 0.259 432 D C 1.277 177.605 176.300 0.048 0.000 1.201 432 D CA -0.816 53.209 54.000 0.041 0.000 1.028 432 D CB 0.143 40.981 40.800 0.064 0.000 1.095 432 D HN 0.416 nan 8.370 nan 0.000 0.539 433 S N -0.758 114.970 115.700 0.046 0.000 2.420 433 S HA -0.201 4.270 4.470 0.003 0.000 0.237 433 S C 1.031 175.657 174.600 0.044 0.000 1.023 433 S CA 1.578 59.802 58.200 0.040 0.000 0.991 433 S CB -0.405 62.817 63.200 0.037 0.000 0.792 433 S HN 0.604 nan 8.310 nan 0.000 0.488 434 D N -0.090 120.361 120.400 0.086 0.000 2.340 434 D HA 0.295 4.937 4.640 0.003 0.000 0.220 434 D C 1.214 177.414 176.300 -0.167 0.000 1.039 434 D CA 0.662 54.700 54.000 0.064 0.000 0.866 434 D CB 0.037 41.016 40.800 0.298 0.000 0.913 434 D HN 0.431 nan 8.370 nan 0.000 0.523 435 G N -0.171 108.564 108.800 -0.109 0.000 2.132 435 G HA2 -0.275 3.686 3.960 0.003 0.000 0.228 435 G HA3 -0.275 3.686 3.960 0.003 0.000 0.228 435 G C -0.388 174.368 174.900 -0.239 0.000 1.000 435 G CA -0.388 44.616 45.100 -0.161 0.000 0.693 435 G HN 0.246 nan 8.290 nan 0.000 0.515 436 Y N 0.128 120.456 120.300 0.047 0.000 2.323 436 Y HA 0.654 5.206 4.550 0.002 0.000 0.331 436 Y C 0.551 176.476 175.900 0.042 0.000 1.092 436 Y CA -0.982 57.123 58.100 0.007 0.000 1.150 436 Y CB 1.034 39.464 38.460 -0.049 0.000 1.200 436 Y HN 0.435 nan 8.280 nan 0.000 0.472 437 Y N -0.975 119.419 120.300 0.157 0.000 2.638 437 Y HA 0.879 5.430 4.550 0.002 0.000 0.339 437 Y C -0.978 174.931 175.900 0.015 0.000 1.084 437 Y CA -1.579 56.520 58.100 -0.001 0.000 1.068 437 Y CB 1.706 40.141 38.460 -0.042 0.000 1.294 437 Y HN 0.465 nan 8.280 nan 0.000 0.480 438 S N 0.499 116.176 115.700 -0.038 0.000 2.558 438 S HA 0.770 5.241 4.470 0.003 0.000 0.277 438 S C -1.965 172.595 174.600 -0.066 0.000 1.143 438 S CA -0.769 57.430 58.200 -0.002 0.000 0.865 438 S CB 1.203 64.407 63.200 0.007 0.000 1.102 438 S HN 0.650 nan 8.310 nan 0.000 0.454 439 F N 0.652 120.810 119.950 0.345 0.000 2.603 439 F HA 0.759 5.288 4.527 0.002 0.000 0.317 439 F C 0.264 176.173 175.800 0.181 0.000 1.066 439 F CA -0.725 57.438 58.000 0.271 0.000 0.941 439 F CB 2.088 41.251 39.000 0.273 0.000 1.291 439 F HN 0.736 nan 8.300 nan 0.000 0.472 440 R N 1.294 121.987 120.500 0.323 0.000 2.502 440 R HA 0.665 5.006 4.340 0.003 0.000 0.300 440 R C -1.230 175.179 176.300 0.181 0.000 0.984 440 R CA 0.035 56.247 56.100 0.188 0.000 0.882 440 R CB 2.036 32.390 30.300 0.090 0.000 1.180 440 R HN 0.905 nan 8.270 nan 0.000 0.444 441 T N 2.835 117.494 114.554 0.174 0.000 2.612 441 T HA 0.556 4.908 4.350 0.003 0.000 0.296 441 T C -1.468 173.283 174.700 0.084 0.000 1.148 441 T CA -0.500 61.707 62.100 0.179 0.000 1.077 441 T CB 0.745 69.728 68.868 0.192 0.000 1.591 441 T HN 0.520 nan 8.240 nan 0.000 0.479 442 I N 0.053 120.617 120.570 -0.010 0.000 2.608 442 I HA 0.680 4.851 4.170 0.003 0.000 0.295 442 I C -0.343 175.657 176.117 -0.196 0.000 1.049 442 I CA -1.099 60.107 61.300 -0.157 0.000 1.063 442 I CB 1.609 39.420 38.000 -0.314 0.000 1.248 442 I HN 0.544 nan 8.210 nan 0.000 0.424 443 K N 6.016 126.279 120.400 -0.230 0.000 2.447 443 K HA 0.284 4.605 4.320 0.003 0.000 0.281 443 K C -2.223 174.173 176.600 -0.341 0.000 1.031 443 K CA -1.142 54.913 56.287 -0.387 0.000 1.019 443 K CB 0.475 32.647 32.500 -0.547 0.000 0.918 443 K HN 0.507 nan 8.250 nan 0.000 0.476 444 P HA 0.140 nan 4.420 nan 0.000 0.276 444 P C -0.432 176.745 177.300 -0.206 0.000 1.261 444 P CA -0.491 62.462 63.100 -0.245 0.000 0.800 444 P CB 0.961 32.526 31.700 -0.225 0.000 1.066 445 G N 0.314 109.036 108.800 -0.129 0.000 2.434 445 G HA2 0.577 4.539 3.960 0.003 0.000 0.330 445 G HA3 0.577 4.539 3.960 0.003 0.000 0.330 445 G C -2.725 172.214 174.900 0.065 0.000 1.155 445 G CA -1.691 43.389 45.100 -0.033 0.000 0.917 445 G HN 0.298 nan 8.290 nan 0.000 0.493 446 P HA 0.169 nan 4.420 nan 0.000 0.270 446 P C -1.382 176.147 177.300 0.382 0.000 1.223 446 P CA -0.094 63.169 63.100 0.272 0.000 0.785 446 P CB 0.497 32.351 31.700 0.256 0.000 0.923 447 Y N 2.056 122.497 120.300 0.235 0.000 2.373 447 Y HA 0.459 5.010 4.550 0.002 0.000 0.336 447 Y C -2.697 173.134 175.900 -0.115 0.000 0.979 447 Y CA -2.743 55.353 58.100 -0.006 0.000 1.080 447 Y CB 1.989 40.485 38.460 0.059 0.000 1.190 447 Y HN 0.255 nan 8.280 nan 0.000 0.446 448 P HA 0.171 nan 4.420 nan 0.000 0.279 448 P C -1.299 175.585 177.300 -0.693 0.000 1.239 448 P CA 0.224 62.532 63.100 -1.321 0.000 0.789 448 P CB 0.661 31.229 31.700 -1.887 0.000 0.933 449 W N 2.120 123.090 121.300 -0.550 0.000 3.167 449 W HA 0.418 5.079 4.660 0.002 0.000 0.324 449 W C -0.992 175.433 176.519 -0.156 0.000 1.230 449 W CA -1.274 55.947 57.345 -0.206 0.000 1.184 449 W CB 0.557 30.073 29.460 0.094 0.000 1.414 449 W HN 0.201 nan 8.180 nan 0.000 0.551 450 R N 2.906 123.340 120.500 -0.108 0.000 2.893 450 R HA 0.078 4.420 4.340 0.003 0.000 0.243 450 R C -0.071 175.999 176.300 -0.384 0.000 1.481 450 R CA 0.201 56.159 56.100 -0.236 0.000 1.250 450 R CB -0.042 30.203 30.300 -0.092 0.000 1.213 450 R HN 0.568 nan 8.270 nan 0.000 0.609 451 N N 0.818 119.084 118.700 -0.723 0.000 3.039 451 N HA 0.125 4.867 4.740 0.003 0.000 0.188 451 N C 0.643 175.898 175.510 -0.425 0.000 1.310 451 N CA 0.261 52.869 53.050 -0.737 0.000 1.111 451 N CB 0.251 37.880 38.487 -1.431 0.000 1.311 451 N HN 0.330 nan 8.380 nan 0.000 0.490 452 G N -0.443 108.105 108.800 -0.420 0.000 2.543 452 G HA2 0.321 4.282 3.960 0.003 0.000 0.290 452 G HA3 0.321 4.282 3.960 0.003 0.000 0.290 452 G C -1.804 172.963 174.900 -0.221 0.000 1.310 452 G CA -0.761 44.204 45.100 -0.226 0.000 1.025 452 G HN 0.325 nan 8.290 nan 0.000 0.502 453 P HA -0.010 nan 4.420 nan 0.000 0.225 453 P C 0.387 177.628 177.300 -0.099 0.000 1.148 453 P CA 1.102 64.138 63.100 -0.107 0.000 0.779 453 P CB 0.340 32.005 31.700 -0.060 0.000 0.780 454 N N -0.457 118.190 118.700 -0.088 0.000 2.679 454 N HA 0.057 4.798 4.740 0.003 0.000 0.240 454 N C -1.637 173.901 175.510 0.048 0.000 1.537 454 N CA -0.180 52.868 53.050 -0.002 0.000 0.793 454 N CB -0.232 38.324 38.487 0.116 0.000 1.391 454 N HN -0.290 nan 8.380 nan 0.000 0.524 455 D N 0.490 120.793 120.400 -0.161 0.000 2.177 455 D HA 0.374 5.015 4.640 0.003 0.000 0.247 455 D C -0.604 175.699 176.300 0.004 0.000 1.063 455 D CA 0.291 54.242 54.000 -0.082 0.000 0.867 455 D CB 0.725 41.290 40.800 -0.390 0.000 1.168 455 D HN 0.242 nan 8.370 nan 0.000 0.445 456 W N 1.847 123.292 121.300 0.242 0.000 2.839 456 W HA 0.341 5.003 4.660 0.003 0.000 0.334 456 W C 0.267 176.962 176.519 0.294 0.000 1.064 456 W CA -0.885 56.621 57.345 0.268 0.000 1.236 456 W CB 1.179 30.701 29.460 0.104 0.000 1.405 456 W HN -0.112 nan 8.180 nan 0.000 0.478 457 R N 2.747 123.507 120.500 0.434 0.000 2.441 457 R HA 0.372 4.714 4.340 0.003 0.000 0.284 457 R C -2.260 174.196 176.300 0.260 0.000 1.070 457 R CA -2.309 53.894 56.100 0.172 0.000 1.047 457 R CB -0.000 30.317 30.300 0.028 0.000 1.016 457 R HN 0.101 nan 8.270 nan 0.000 0.477 458 P HA 0.031 nan 4.420 nan 0.000 0.270 458 P C -0.612 176.906 177.300 0.363 0.000 1.223 458 P CA -0.163 63.045 63.100 0.180 0.000 0.785 458 P CB 0.476 32.199 31.700 0.037 0.000 0.923 459 A N 2.626 125.619 122.820 0.288 0.000 2.531 459 A HA 0.343 4.664 4.320 0.003 0.000 0.236 459 A C 0.311 178.150 177.584 0.425 0.000 1.062 459 A CA 0.704 52.892 52.037 0.251 0.000 0.760 459 A CB -0.654 18.423 19.000 0.128 0.000 0.995 459 A HN 0.840 nan 8.150 nan 0.000 0.501 460 H N -0.829 118.316 119.070 0.125 0.000 3.005 460 H HA 0.494 5.051 4.556 0.003 0.000 0.311 460 H C -2.045 173.125 175.328 -0.265 0.000 1.366 460 H CA -1.035 54.912 56.048 -0.168 0.000 1.210 460 H CB 0.429 29.994 29.762 -0.328 0.000 1.894 460 H HN 0.483 nan 8.280 nan 0.000 0.520 461 I N 2.471 122.799 120.570 -0.403 0.000 2.433 461 I HA 0.206 4.378 4.170 0.003 0.000 0.292 461 I C 0.085 175.932 176.117 -0.450 0.000 1.001 461 I CA -0.706 60.372 61.300 -0.369 0.000 1.119 461 I CB 1.656 39.543 38.000 -0.188 0.000 1.289 461 I HN 0.439 nan 8.210 nan 0.000 0.438 462 H N 5.696 124.384 119.070 -0.637 0.000 2.610 462 H HA 0.353 4.910 4.556 0.003 0.000 0.336 462 H C -1.108 173.719 175.328 -0.836 0.000 1.087 462 H CA 0.296 55.775 56.048 -0.948 0.000 1.405 462 H CB 1.226 29.711 29.762 -2.128 0.000 1.460 462 H HN 0.278 nan 8.280 nan 0.000 0.538 463 F N -0.130 119.527 119.950 -0.489 0.000 2.577 463 F HA 0.482 5.011 4.527 0.004 0.000 0.318 463 F C 0.517 176.309 175.800 -0.013 0.000 1.065 463 F CA -0.706 57.174 58.000 -0.199 0.000 0.929 463 F CB 2.481 41.443 39.000 -0.064 0.000 1.237 463 F HN 0.563 nan 8.300 nan 0.000 0.468 464 G N 2.535 111.498 108.800 0.271 0.000 2.739 464 G HA2 0.667 4.629 3.960 0.003 0.000 0.291 464 G HA3 0.667 4.629 3.960 0.003 0.000 0.291 464 G C -1.983 173.037 174.900 0.200 0.000 1.478 464 G CA -0.472 44.782 45.100 0.257 0.000 1.062 464 G HN 0.361 nan 8.290 nan 0.000 0.532 465 I N 1.578 122.249 120.570 0.169 0.000 2.498 465 I HA 0.339 4.510 4.170 0.003 0.000 0.290 465 I C 1.261 177.448 176.117 0.116 0.000 1.032 465 I CA -0.717 60.664 61.300 0.134 0.000 1.073 465 I CB 2.076 40.146 38.000 0.118 0.000 1.251 465 I HN 0.529 nan 8.210 nan 0.000 0.426 466 S N 3.758 119.536 115.700 0.129 0.000 2.325 466 S HA 0.457 4.929 4.470 0.003 0.000 0.214 466 S C 1.096 175.769 174.600 0.122 0.000 1.031 466 S CA 0.459 58.760 58.200 0.169 0.000 0.972 466 S CB -0.798 62.604 63.200 0.336 0.000 0.908 466 S HN 1.578 nan 8.310 nan 0.000 0.453 467 G N 1.756 110.629 108.800 0.122 0.000 2.756 467 G HA2 -0.084 3.877 3.960 0.003 0.000 0.678 467 G HA3 -0.084 3.877 3.960 0.003 0.000 0.678 467 G C -2.142 172.808 174.900 0.082 0.000 1.349 467 G CA -0.295 44.853 45.100 0.080 0.000 0.847 467 G HN 0.350 nan 8.290 nan 0.000 0.548 468 P HA 0.118 nan 4.420 nan 0.000 0.233 468 P C 0.738 178.070 177.300 0.053 0.000 1.167 468 P CA 1.788 64.951 63.100 0.105 0.000 0.770 468 P CB 0.158 31.982 31.700 0.206 0.000 0.837 469 S N -1.008 114.647 115.700 -0.074 0.000 2.625 469 S HA 0.339 4.811 4.470 0.003 0.000 0.271 469 S C 0.959 175.460 174.600 -0.165 0.000 1.161 469 S CA -0.744 57.372 58.200 -0.140 0.000 0.820 469 S CB 0.445 63.471 63.200 -0.290 0.000 1.137 469 S HN -0.015 nan 8.310 nan 0.000 0.470 470 I N -0.934 119.568 120.570 -0.114 0.000 2.567 470 I HA 0.151 4.323 4.170 0.003 0.000 0.257 470 I C 2.069 178.099 176.117 -0.144 0.000 1.184 470 I CA 1.337 62.587 61.300 -0.083 0.000 1.451 470 I CB -0.660 37.318 38.000 -0.037 0.000 1.089 470 I HN 0.672 nan 8.210 nan 0.000 0.441 471 A N 1.821 124.477 122.820 -0.273 0.000 2.015 471 A HA -0.144 4.177 4.320 0.003 0.000 0.219 471 A C 2.428 179.825 177.584 -0.312 0.000 1.163 471 A CA 2.147 53.993 52.037 -0.318 0.000 0.646 471 A CB -1.070 17.669 19.000 -0.434 0.000 0.806 471 A HN 0.668 nan 8.150 nan 0.000 0.448 472 T N -2.653 111.684 114.554 -0.362 0.000 3.037 472 T HA 0.129 4.481 4.350 0.003 0.000 0.252 472 T C 0.889 175.550 174.700 -0.066 0.000 1.073 472 T CA 0.491 62.472 62.100 -0.199 0.000 1.091 472 T CB -0.368 68.391 68.868 -0.182 0.000 0.935 472 T HN 0.319 nan 8.240 nan 0.000 0.488 473 K N 1.566 121.937 120.400 -0.050 0.000 2.569 473 K HA 0.231 4.553 4.320 0.003 0.000 0.280 473 K C -0.777 175.844 176.600 0.034 0.000 0.984 473 K CA -0.064 56.236 56.287 0.021 0.000 1.064 473 K CB -0.132 32.385 32.500 0.029 0.000 0.866 473 K HN 0.387 nan 8.250 nan 0.000 0.492 474 L N 4.824 126.091 121.223 0.072 0.000 2.466 474 L HA 0.605 4.947 4.340 0.003 0.000 0.258 474 L C -1.580 175.367 176.870 0.129 0.000 0.973 474 L CA -0.543 54.353 54.840 0.094 0.000 0.826 474 L CB 1.748 43.871 42.059 0.108 0.000 1.372 474 L HN 0.802 nan 8.230 nan 0.000 0.409 475 I N 2.630 123.281 120.570 0.135 0.000 2.498 475 I HA 0.647 4.819 4.170 0.003 0.000 0.290 475 I C -0.394 175.806 176.117 0.138 0.000 1.032 475 I CA -0.122 61.281 61.300 0.170 0.000 1.073 475 I CB 2.318 40.445 38.000 0.212 0.000 1.251 475 I HN 0.665 nan 8.210 nan 0.000 0.426 476 T N 4.157 118.781 114.554 0.117 0.000 2.645 476 T HA 0.507 4.858 4.350 0.003 0.000 0.300 476 T C -1.831 172.815 174.700 -0.089 0.000 1.210 476 T CA -0.460 61.666 62.100 0.043 0.000 1.034 476 T CB 1.854 70.771 68.868 0.082 0.000 1.537 476 T HN 0.587 nan 8.240 nan 0.000 0.492 477 Q N 0.854 120.501 119.800 -0.254 0.000 2.359 477 Q HA 0.606 4.948 4.340 0.003 0.000 0.274 477 Q C -1.458 174.010 176.000 -0.887 0.000 1.074 477 Q CA -0.722 54.722 55.803 -0.599 0.000 0.810 477 Q CB 3.063 31.326 28.738 -0.790 0.000 1.342 477 Q HN 0.600 nan 8.270 nan 0.000 0.427 478 L N 2.101 122.672 121.223 -1.087 0.000 2.295 478 L HA 0.553 4.894 4.340 0.003 0.000 0.285 478 L C -1.651 174.430 176.870 -1.315 0.000 1.035 478 L CA -0.419 53.571 54.840 -1.417 0.000 0.806 478 L CB 0.556 41.714 42.059 -1.502 0.000 1.214 478 L HN 0.588 nan 8.230 nan 0.000 0.426 479 Y N 3.230 123.136 120.300 -0.657 0.000 2.621 479 Y HA 0.533 5.085 4.550 0.003 0.000 0.334 479 Y C -0.720 174.788 175.900 -0.652 0.000 1.074 479 Y CA -0.746 57.058 58.100 -0.493 0.000 1.149 479 Y CB 1.387 39.710 38.460 -0.228 0.000 1.302 479 Y HN 0.340 nan 8.280 nan 0.000 0.501 480 F N 0.322 120.267 119.950 -0.008 0.000 2.415 480 F HA 0.271 4.799 4.527 0.002 0.000 0.348 480 F C 0.448 176.265 175.800 0.028 0.000 1.119 480 F CA -1.192 56.747 58.000 -0.101 0.000 1.069 480 F CB 0.999 39.835 39.000 -0.274 0.000 1.124 480 F HN 0.433 nan 8.300 nan 0.000 0.472 481 E N 2.130 122.485 120.200 0.258 0.000 2.708 481 E HA 0.179 4.530 4.350 0.003 0.000 0.260 481 E C 1.287 177.996 176.600 0.182 0.000 0.937 481 E CA 1.134 57.662 56.400 0.214 0.000 0.953 481 E CB 0.187 30.050 29.700 0.271 0.000 0.915 481 E HN 0.953 nan 8.360 nan 0.000 0.487 482 G N 4.026 112.895 108.800 0.115 0.000 2.205 482 G HA2 -0.315 3.646 3.960 0.003 0.000 0.261 482 G HA3 -0.315 3.646 3.960 0.003 0.000 0.261 482 G C 0.102 175.038 174.900 0.059 0.000 0.980 482 G CA 0.218 45.365 45.100 0.078 0.000 0.632 482 G HN 0.760 nan 8.290 nan 0.000 0.533 483 D N 1.625 122.071 120.400 0.077 0.000 2.412 483 D HA 0.243 4.884 4.640 0.003 0.000 0.257 483 D C 0.134 176.442 176.300 0.012 0.000 1.217 483 D CA -1.122 52.909 54.000 0.051 0.000 0.897 483 D CB 1.162 42.018 40.800 0.095 0.000 1.132 483 D HN 0.237 nan 8.370 nan 0.000 0.493 484 P HA -0.122 nan 4.420 nan 0.000 0.221 484 P C 1.722 179.007 177.300 -0.026 0.000 1.145 484 P CA 0.663 63.752 63.100 -0.019 0.000 0.795 484 P CB 0.313 31.997 31.700 -0.026 0.000 0.775 485 L N -1.140 120.071 121.223 -0.020 0.000 2.217 485 L HA -0.064 4.278 4.340 0.003 0.000 0.211 485 L C 2.629 179.468 176.870 -0.052 0.000 1.107 485 L CA 0.598 55.431 54.840 -0.012 0.000 0.783 485 L CB -0.667 41.410 42.059 0.030 0.000 0.919 485 L HN -0.132 nan 8.230 nan 0.000 0.442 486 I N 0.740 121.252 120.570 -0.096 0.000 2.091 486 I HA -0.287 3.884 4.170 0.003 0.000 0.240 486 I C -0.405 175.606 176.117 -0.177 0.000 1.046 486 I CA 1.819 62.995 61.300 -0.206 0.000 1.306 486 I CB -1.588 36.294 38.000 -0.196 0.000 1.018 486 I HN 0.251 nan 8.210 nan 0.000 0.404 487 P HA -0.072 nan 4.420 nan 0.000 0.230 487 P C 1.431 178.698 177.300 -0.054 0.000 1.158 487 P CA 1.335 64.388 63.100 -0.078 0.000 0.769 487 P CB 0.006 31.675 31.700 -0.051 0.000 0.807 488 M N -2.532 117.044 119.600 -0.040 0.000 2.492 488 M HA 0.074 4.556 4.480 0.003 0.000 0.255 488 M C 0.733 177.046 176.300 0.021 0.000 1.139 488 M CA -0.024 55.276 55.300 -0.000 0.000 1.096 488 M CB 0.023 32.637 32.600 0.023 0.000 1.360 488 M HN -0.111 nan 8.290 nan 0.000 0.480 489 C N 2.795 122.087 119.300 -0.015 0.000 2.585 489 C HA 0.196 4.658 4.460 0.003 0.000 0.406 489 C C -1.191 173.796 174.990 -0.005 0.000 1.312 489 C CA -1.395 57.631 59.018 0.014 0.000 1.924 489 C CB 0.504 28.182 27.740 -0.104 0.000 2.578 489 C HN 0.251 nan 8.230 nan 0.000 0.580 490 P HA -0.017 nan 4.420 nan 0.000 0.221 490 P C 1.368 178.655 177.300 -0.022 0.000 1.150 490 P CA 1.277 64.429 63.100 0.086 0.000 0.800 490 P CB 0.078 31.894 31.700 0.193 0.000 0.787 491 I N -1.199 119.269 120.570 -0.171 0.000 2.202 491 I HA -0.190 3.982 4.170 0.003 0.000 0.242 491 I C 2.153 178.141 176.117 -0.216 0.000 1.091 491 I CA 1.229 62.296 61.300 -0.390 0.000 1.368 491 I CB -0.783 36.839 38.000 -0.630 0.000 1.058 491 I HN -0.191 nan 8.210 nan 0.000 0.410 492 V N 1.029 120.806 119.914 -0.229 0.000 2.255 492 V HA -0.312 3.809 4.120 0.003 0.000 0.247 492 V C 2.118 178.126 176.094 -0.143 0.000 1.051 492 V CA 1.876 64.036 62.300 -0.233 0.000 1.018 492 V CB -0.751 30.832 31.823 -0.400 0.000 0.641 492 V HN 0.395 nan 8.190 nan 0.000 0.445 493 K N 0.934 121.270 120.400 -0.106 0.000 2.585 493 K HA -0.079 4.243 4.320 0.003 0.000 0.194 493 K C 2.078 178.661 176.600 -0.030 0.000 1.037 493 K CA 1.108 57.359 56.287 -0.060 0.000 0.964 493 K CB -0.267 32.213 32.500 -0.033 0.000 0.787 493 K HN 0.700 nan 8.250 nan 0.000 0.488 494 S N 0.495 116.179 115.700 -0.026 0.000 2.453 494 S HA -0.024 4.448 4.470 0.003 0.000 0.231 494 S C 0.913 175.507 174.600 -0.011 0.000 1.005 494 S CA 0.238 58.452 58.200 0.022 0.000 0.949 494 S CB -0.255 62.984 63.200 0.066 0.000 0.774 494 S HN 0.160 nan 8.310 nan 0.000 0.510 495 I N 2.225 122.757 120.570 -0.063 0.000 2.322 495 I HA 0.272 4.443 4.170 0.003 0.000 0.292 495 I C 1.427 177.472 176.117 -0.120 0.000 1.060 495 I CA -0.323 60.904 61.300 -0.122 0.000 1.309 495 I CB 1.086 38.972 38.000 -0.190 0.000 1.415 495 I HN 0.243 nan 8.210 nan 0.000 0.492 496 A N 5.331 128.091 122.820 -0.099 0.000 1.968 496 A HA -0.140 4.182 4.320 0.003 0.000 0.217 496 A C 1.116 178.644 177.584 -0.095 0.000 1.169 496 A CA 0.861 52.856 52.037 -0.070 0.000 0.638 496 A CB -0.419 18.564 19.000 -0.028 0.000 0.812 496 A HN 0.792 nan 8.150 nan 0.000 0.446 497 N N 0.155 118.755 118.700 -0.167 0.000 2.420 497 N HA 0.280 5.021 4.740 0.003 0.000 0.249 497 N C -1.980 173.404 175.510 -0.210 0.000 1.033 497 N CA -1.856 51.090 53.050 -0.173 0.000 0.944 497 N CB 1.349 39.700 38.487 -0.228 0.000 1.113 497 N HN -0.069 nan 8.380 nan 0.000 0.502 498 P HA -0.171 nan 4.420 nan 0.000 0.218 498 P C 0.196 177.441 177.300 -0.092 0.000 1.146 498 P CA 1.358 64.404 63.100 -0.090 0.000 0.813 498 P CB 0.281 31.955 31.700 -0.043 0.000 0.778 499 E N -0.225 119.930 120.200 -0.075 0.000 2.152 499 E HA -0.055 4.297 4.350 0.003 0.000 0.192 499 E C 2.205 178.726 176.600 -0.133 0.000 0.983 499 E CA 1.181 57.583 56.400 0.005 0.000 0.818 499 E CB -0.802 29.015 29.700 0.195 0.000 0.758 499 E HN 0.170 nan 8.360 nan 0.000 0.467 500 A N 0.779 123.252 122.820 -0.577 0.000 1.933 500 A HA -0.142 4.179 4.320 0.003 0.000 0.218 500 A C 2.445 179.806 177.584 -0.373 0.000 1.175 500 A CA 1.172 52.644 52.037 -0.941 0.000 0.628 500 A CB -0.676 17.386 19.000 -1.563 0.000 0.814 500 A HN 0.137 nan 8.150 nan 0.000 0.444 501 V N 0.035 119.793 119.914 -0.260 0.000 2.255 501 V HA -0.290 3.832 4.120 0.003 0.000 0.247 501 V C 2.648 178.719 176.094 -0.038 0.000 1.051 501 V CA 2.034 64.257 62.300 -0.127 0.000 1.018 501 V CB -0.867 30.882 31.823 -0.123 0.000 0.641 501 V HN 0.531 nan 8.190 nan 0.000 0.445 502 Q N -0.180 119.605 119.800 -0.025 0.000 2.268 502 Q HA -0.274 4.067 4.340 0.003 0.000 0.210 502 Q C 2.219 178.259 176.000 0.067 0.000 0.988 502 Q CA 1.615 57.436 55.803 0.030 0.000 0.883 502 Q CB -0.416 28.346 28.738 0.040 0.000 0.911 502 Q HN 0.700 nan 8.270 nan 0.000 0.430 503 Q N -0.436 119.400 119.800 0.061 0.000 2.369 503 Q HA -0.001 4.340 4.340 0.003 0.000 0.206 503 Q C 1.646 177.731 176.000 0.142 0.000 0.963 503 Q CA 0.416 56.272 55.803 0.090 0.000 0.894 503 Q CB 0.206 29.013 28.738 0.114 0.000 0.965 503 Q HN 0.376 nan 8.270 nan 0.000 0.475 504 L N 0.140 121.458 121.223 0.158 0.000 2.592 504 L HA 0.178 4.520 4.340 0.003 0.000 0.227 504 L C 0.434 177.400 176.870 0.161 0.000 1.127 504 L CA -0.075 54.901 54.840 0.227 0.000 0.884 504 L CB 0.367 42.530 42.059 0.174 0.000 1.065 504 L HN 0.093 nan 8.230 nan 0.000 0.457 505 I N 1.037 121.707 120.570 0.166 0.000 2.301 505 I HA 0.225 4.397 4.170 0.003 0.000 0.292 505 I C 0.694 176.888 176.117 0.130 0.000 1.046 505 I CA -0.345 61.015 61.300 0.100 0.000 1.282 505 I CB 1.198 39.260 38.000 0.102 0.000 1.409 505 I HN -0.030 nan 8.210 nan 0.000 0.484 506 A N 8.101 130.928 122.820 0.012 0.000 2.425 506 A HA 0.399 4.721 4.320 0.003 0.000 0.249 506 A C -0.060 177.697 177.584 0.287 0.000 1.084 506 A CA -0.419 51.707 52.037 0.147 0.000 0.781 506 A CB 0.317 19.259 19.000 -0.096 0.000 1.019 506 A HN 0.579 nan 8.150 nan 0.000 0.490 507 K N 1.909 122.487 120.400 0.297 0.000 2.159 507 K HA 0.342 4.664 4.320 0.003 0.000 0.266 507 K C -0.624 176.048 176.600 0.119 0.000 0.975 507 K CA -0.827 55.597 56.287 0.229 0.000 0.865 507 K CB 1.871 34.446 32.500 0.124 0.000 1.087 507 K HN 0.601 nan 8.250 nan 0.000 0.446 508 L N 2.293 123.488 121.223 -0.047 0.000 2.540 508 L HA -0.016 4.325 4.340 0.003 0.000 0.276 508 L C -0.161 176.559 176.870 -0.250 0.000 1.212 508 L CA 0.822 55.360 54.840 -0.504 0.000 0.893 508 L CB 0.064 41.930 42.059 -0.322 0.000 1.138 508 L HN 0.515 nan 8.230 nan 0.000 0.491 509 D N 5.102 125.328 120.400 -0.289 0.000 2.432 509 D HA 0.168 4.809 4.640 0.003 0.000 0.265 509 D C 0.806 177.035 176.300 -0.119 0.000 1.160 509 D CA -0.391 53.530 54.000 -0.132 0.000 0.911 509 D CB 0.715 41.476 40.800 -0.065 0.000 1.052 509 D HN 0.498 nan 8.370 nan 0.000 0.508 510 M N 1.333 120.874 119.600 -0.099 0.000 2.213 510 M HA -0.095 4.386 4.480 0.003 0.000 0.263 510 M C 1.258 177.528 176.300 -0.050 0.000 1.062 510 M CA 0.909 56.165 55.300 -0.072 0.000 1.105 510 M CB -0.698 31.869 32.600 -0.056 0.000 1.385 510 M HN 0.407 nan 8.290 nan 0.000 0.417 511 N N 0.170 118.843 118.700 -0.044 0.000 2.381 511 N HA -0.128 4.614 4.740 0.003 0.000 0.182 511 N C 0.981 176.470 175.510 -0.035 0.000 1.025 511 N CA 0.820 53.849 53.050 -0.035 0.000 0.888 511 N CB -0.281 38.188 38.487 -0.031 0.000 0.965 511 N HN 0.367 nan 8.380 nan 0.000 0.438 512 N N 0.444 119.121 118.700 -0.037 0.000 2.236 512 N HA 0.151 4.893 4.740 0.003 0.000 0.196 512 N C -0.297 175.202 175.510 -0.018 0.000 1.114 512 N CA -0.177 52.855 53.050 -0.030 0.000 0.859 512 N CB 0.377 38.849 38.487 -0.026 0.000 0.982 512 N HN 0.134 nan 8.380 nan 0.000 0.493 513 A N 0.342 123.147 122.820 -0.025 0.000 2.386 513 A HA 0.316 4.637 4.320 0.003 0.000 0.248 513 A C -0.058 177.521 177.584 -0.009 0.000 1.082 513 A CA -0.179 51.848 52.037 -0.016 0.000 0.789 513 A CB 0.157 19.139 19.000 -0.030 0.000 1.025 513 A HN 0.197 nan 8.150 nan 0.000 0.490 514 N N 2.110 120.810 118.700 0.000 0.000 2.485 514 N HA 0.373 5.114 4.740 0.003 0.000 0.243 514 N C -2.861 172.648 175.510 -0.001 0.000 0.987 514 N CA -1.439 51.611 53.050 0.001 0.000 0.940 514 N CB 1.025 39.517 38.487 0.009 0.000 1.122 514 N HN 0.283 nan 8.380 nan 0.000 0.509 515 P HA 0.009 nan 4.420 nan 0.000 0.264 515 P C 0.472 177.770 177.300 -0.003 0.000 1.183 515 P CA 0.185 63.281 63.100 -0.006 0.000 0.763 515 P CB 0.406 32.102 31.700 -0.007 0.000 0.807 516 M N -0.299 119.299 119.600 -0.004 0.000 2.818 516 M HA -0.242 4.240 4.480 0.003 0.000 0.194 516 M C 0.205 176.505 176.300 -0.000 0.000 0.586 516 M CA 1.339 56.637 55.300 -0.003 0.000 0.664 516 M CB -2.199 30.399 32.600 -0.002 0.000 2.418 516 M HN 0.516 nan 8.290 nan 0.000 0.517 517 D N -0.483 119.918 120.400 0.001 0.000 2.887 517 D HA 0.259 4.900 4.640 0.003 0.000 0.162 517 D C -0.050 176.255 176.300 0.009 0.000 1.495 517 D CA 1.536 55.539 54.000 0.005 0.000 1.531 517 D CB 0.677 41.481 40.800 0.007 0.000 1.459 517 D HN 0.574 nan 8.370 nan 0.000 0.256 518 C N 0.902 120.210 119.300 0.014 0.000 3.086 518 C HA 0.818 5.280 4.460 0.003 0.000 0.311 518 C C 0.040 175.044 174.990 0.023 0.000 1.260 518 C CA -1.238 57.794 59.018 0.025 0.000 1.426 518 C CB 0.411 28.176 27.740 0.041 0.000 1.826 518 C HN 0.387 nan 8.230 nan 0.000 0.474 519 L N 1.642 122.885 121.223 0.033 0.000 2.472 519 L HA 0.844 5.185 4.340 0.003 0.000 0.256 519 L C 0.651 177.547 176.870 0.044 0.000 1.111 519 L CA -0.107 54.740 54.840 0.011 0.000 0.800 519 L CB 1.229 43.293 42.059 0.008 0.000 1.286 519 L HN 1.101 nan 8.230 nan 0.000 0.479 520 A N -0.264 122.537 122.820 -0.033 0.000 2.572 520 A HA 0.717 5.039 4.320 0.003 0.000 0.295 520 A C -2.011 175.488 177.584 -0.142 0.000 1.072 520 A CA -0.355 51.704 52.037 0.037 0.000 0.691 520 A CB 1.268 20.284 19.000 0.027 0.000 1.291 520 A HN 0.464 nan 8.150 nan 0.000 0.404 521 Y N -0.112 120.272 120.300 0.140 0.000 2.462 521 Y HA 0.706 5.257 4.550 0.002 0.000 0.346 521 Y C 0.267 176.252 175.900 0.142 0.000 0.976 521 Y CA -0.437 57.757 58.100 0.156 0.000 1.044 521 Y CB 2.245 40.839 38.460 0.222 0.000 1.230 521 Y HN 0.807 nan 8.280 nan 0.000 0.455 522 R N 2.599 123.254 120.500 0.258 0.000 2.393 522 R HA 0.605 4.946 4.340 0.003 0.000 0.310 522 R C -2.260 174.216 176.300 0.292 0.000 0.968 522 R CA -0.482 55.738 56.100 0.200 0.000 0.867 522 R CB 0.596 30.963 30.300 0.111 0.000 1.124 522 R HN 0.550 nan 8.270 nan 0.000 0.450 523 F N 4.496 124.488 119.950 0.070 0.000 2.828 523 F HA 0.401 4.930 4.527 0.002 0.000 0.355 523 F C -1.417 174.424 175.800 0.069 0.000 1.200 523 F CA -0.994 57.020 58.000 0.023 0.000 1.062 523 F CB 1.186 40.151 39.000 -0.059 0.000 1.351 523 F HN 0.577 nan 8.300 nan 0.000 0.504 524 D N 6.129 126.352 120.400 -0.295 0.000 2.253 524 D HA 0.501 5.142 4.640 0.003 0.000 0.249 524 D C -0.173 175.810 176.300 -0.529 0.000 1.049 524 D CA 0.150 53.992 54.000 -0.263 0.000 0.929 524 D CB 2.390 43.113 40.800 -0.128 0.000 1.176 524 D HN 0.420 nan 8.370 nan 0.000 0.437 525 I N 0.777 121.150 120.570 -0.328 0.000 2.509 525 I HA 0.248 4.419 4.170 0.003 0.000 0.293 525 I C -0.566 175.460 176.117 -0.151 0.000 1.020 525 I CA -0.979 60.127 61.300 -0.323 0.000 1.088 525 I CB 2.257 40.099 38.000 -0.263 0.000 1.267 525 I HN -0.098 nan 8.210 nan 0.000 0.430 526 V N 6.750 126.596 119.914 -0.114 0.000 2.384 526 V HA 0.453 4.575 4.120 0.003 0.000 0.287 526 V C 0.128 176.212 176.094 -0.017 0.000 1.020 526 V CA -0.522 61.741 62.300 -0.061 0.000 0.850 526 V CB 1.427 33.209 31.823 -0.068 0.000 0.987 526 V HN 0.478 nan 8.190 nan 0.000 0.436 527 L N 3.700 124.927 121.223 0.007 0.000 2.400 527 L HA 0.614 4.956 4.340 0.003 0.000 0.264 527 L C 0.690 177.591 176.870 0.052 0.000 1.061 527 L CA -1.044 53.821 54.840 0.043 0.000 0.799 527 L CB 0.777 42.870 42.059 0.057 0.000 1.240 527 L HN 0.490 nan 8.230 nan 0.000 0.461 528 R N 0.393 120.944 120.500 0.084 0.000 2.537 528 R HA 0.094 4.435 4.340 0.003 0.000 0.281 528 R C 0.300 176.707 176.300 0.179 0.000 0.988 528 R CA 0.075 56.244 56.100 0.116 0.000 1.077 528 R CB 0.116 30.506 30.300 0.150 0.000 0.932 528 R HN 0.822 nan 8.270 nan 0.000 0.409 529 G N 1.830 110.656 108.800 0.043 0.000 2.441 529 G HA2 0.014 3.976 3.960 0.003 0.000 0.243 529 G HA3 0.014 3.976 3.960 0.003 0.000 0.243 529 G C -0.683 174.359 174.900 0.238 0.000 1.281 529 G CA -0.333 44.768 45.100 0.002 0.000 0.854 529 G HN 0.566 nan 8.290 nan 0.000 0.560 530 Q N 0.627 120.580 119.800 0.254 0.000 2.333 530 Q HA 0.596 4.938 4.340 0.003 0.000 0.267 530 Q C 0.012 175.959 176.000 -0.088 0.000 1.012 530 Q CA -0.936 54.770 55.803 -0.162 0.000 0.824 530 Q CB 1.239 29.864 28.738 -0.188 0.000 1.290 530 Q HN 0.784 nan 8.270 nan 0.000 0.449 531 R N -0.056 120.294 120.500 -0.250 0.000 2.817 531 R HA 0.756 5.097 4.340 0.003 0.000 0.268 531 R C -1.216 174.929 176.300 -0.258 0.000 1.027 531 R CA -0.883 55.073 56.100 -0.240 0.000 0.928 531 R CB 0.624 30.816 30.300 -0.181 0.000 1.228 531 R HN 0.418 nan 8.270 nan 0.000 0.469 532 K N 0.412 120.684 120.400 -0.214 0.000 2.168 532 K HA 0.310 4.631 4.320 0.003 0.000 0.258 532 K C 0.199 176.666 176.600 -0.221 0.000 1.010 532 K CA 0.004 56.182 56.287 -0.182 0.000 0.929 532 K CB 0.166 32.586 32.500 -0.132 0.000 0.998 532 K HN 0.743 nan 8.250 nan 0.000 0.479 533 T N -0.134 114.311 114.554 -0.183 0.000 2.899 533 T HA 0.507 4.858 4.350 0.003 0.000 0.295 533 T C 0.001 174.610 174.700 -0.152 0.000 1.033 533 T CA -0.052 61.929 62.100 -0.198 0.000 1.084 533 T CB 0.155 68.960 68.868 -0.104 0.000 0.979 533 T HN 1.005 nan 8.240 nan 0.000 0.532 534 H N -1.302 117.766 119.070 -0.003 0.000 2.974 534 H HA 0.472 5.029 4.556 0.002 0.000 0.366 534 H C -0.336 175.071 175.328 0.132 0.000 1.155 534 H CA -2.572 53.465 56.048 -0.018 0.000 1.186 534 H CB -0.114 29.695 29.762 0.077 0.000 1.799 534 H HN 0.549 nan 8.280 nan 0.000 0.541 535 F N -0.910 119.142 119.950 0.171 0.000 3.099 535 F HA -0.292 4.237 4.527 0.003 0.000 0.276 535 F C 0.773 176.623 175.800 0.084 0.000 0.914 535 F CA 1.365 59.419 58.000 0.090 0.000 0.948 535 F CB -1.521 37.507 39.000 0.046 0.000 0.983 535 F HN 0.703 nan 8.300 nan 0.000 0.638 536 E N 0.000 120.304 120.200 0.173 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.466 56.400 0.110 0.000 0.976 536 E CB 0.000 29.731 29.700 0.051 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440