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 3pcg_1_N DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.088 122.730 122.820 -0.002 0.000 2.366 302 A HA 0.623 4.944 4.320 0.002 0.000 0.249 302 A C 0.144 177.732 177.584 0.007 0.000 1.084 302 A CA 0.778 52.816 52.037 0.002 0.000 0.794 302 A CB -0.211 18.790 19.000 0.001 0.000 1.034 302 A HN 0.904 nan 8.150 nan 0.000 0.491 303 Q N 0.342 120.148 119.800 0.011 0.000 2.372 303 Q HA 0.511 4.852 4.340 0.002 0.000 0.273 303 Q C -0.920 175.090 176.000 0.016 0.000 1.078 303 Q CA -0.304 55.505 55.803 0.009 0.000 0.806 303 Q CB 1.237 29.977 28.738 0.002 0.000 1.332 303 Q HN 0.885 nan 8.270 nan 0.000 0.435 304 D N 0.896 121.304 120.400 0.014 0.000 2.455 304 D HA 0.159 4.800 4.640 0.002 0.000 0.234 304 D C 0.307 176.605 176.300 -0.003 0.000 1.224 304 D CA 0.518 54.528 54.000 0.017 0.000 0.999 304 D CB 0.089 40.900 40.800 0.018 0.000 1.072 304 D HN 0.647 nan 8.370 nan 0.000 0.514 305 N N 0.436 119.128 118.700 -0.012 0.000 2.143 305 N HA 0.126 4.867 4.740 0.002 0.000 0.222 305 N C -0.629 174.829 175.510 -0.087 0.000 1.264 305 N CA -0.549 52.474 53.050 -0.045 0.000 0.897 305 N CB 0.937 39.400 38.487 -0.040 0.000 1.092 305 N HN 0.001 nan 8.380 nan 0.000 0.516 306 S N -0.139 115.507 115.700 -0.090 0.000 2.599 306 S HA 0.619 5.090 4.470 0.002 0.000 0.294 306 S C -0.988 173.478 174.600 -0.223 0.000 1.094 306 S CA -0.823 57.244 58.200 -0.222 0.000 0.931 306 S CB 1.813 64.814 63.200 -0.331 0.000 1.093 306 S HN 0.063 nan 8.310 nan 0.000 0.488 307 R N 0.709 120.985 120.500 -0.373 0.000 2.750 307 R HA 0.569 4.910 4.340 0.002 0.000 0.281 307 R C -1.720 174.326 176.300 -0.424 0.000 0.972 307 R CA -0.492 55.472 56.100 -0.227 0.000 0.912 307 R CB 1.150 31.362 30.300 -0.146 0.000 1.187 307 R HN 0.533 nan 8.270 nan 0.000 0.464 308 F N 0.309 120.276 119.950 0.027 0.000 2.495 308 F HA 0.319 4.846 4.527 0.001 0.000 0.327 308 F C 0.568 176.393 175.800 0.042 0.000 1.103 308 F CA -1.035 56.992 58.000 0.045 0.000 0.949 308 F CB 1.612 40.634 39.000 0.038 0.000 1.142 308 F HN 0.024 nan 8.300 nan 0.000 0.457 309 V N 4.792 124.818 119.914 0.187 0.000 2.720 309 V HA -0.109 4.012 4.120 0.002 0.000 0.307 309 V C 0.603 176.759 176.094 0.104 0.000 1.071 309 V CA -0.140 62.218 62.300 0.097 0.000 1.199 309 V CB -0.319 31.507 31.823 0.005 0.000 0.900 309 V HN 0.338 nan 8.190 nan 0.000 0.494 310 I N 5.043 125.657 120.570 0.075 0.000 2.648 310 I HA 0.137 4.308 4.170 0.002 0.000 0.284 310 I C 1.084 177.241 176.117 0.068 0.000 1.153 310 I CA 0.237 61.580 61.300 0.071 0.000 1.426 310 I CB -0.124 37.910 38.000 0.058 0.000 1.381 310 I HN 0.643 nan 8.210 nan 0.000 0.571 311 R N 3.189 123.736 120.500 0.078 0.000 2.643 311 R HA 0.020 4.361 4.340 0.002 0.000 0.270 311 R C -0.180 176.201 176.300 0.135 0.000 1.061 311 R CA -0.286 55.884 56.100 0.117 0.000 1.107 311 R CB 0.348 30.698 30.300 0.083 0.000 0.999 311 R HN 0.464 nan 8.270 nan 0.000 0.460 312 D N 1.952 122.472 120.400 0.200 0.000 2.443 312 D HA 0.082 4.723 4.640 0.002 0.000 0.221 312 D C 0.427 176.918 176.300 0.319 0.000 1.097 312 D CA -0.220 53.895 54.000 0.193 0.000 0.865 312 D CB 0.637 41.511 40.800 0.122 0.000 1.034 312 D HN 0.336 nan 8.370 nan 0.000 0.511 313 R N 2.433 123.066 120.500 0.222 0.000 2.339 313 R HA 0.078 4.418 4.340 0.002 0.000 0.199 313 R C 0.837 177.248 176.300 0.184 0.000 1.018 313 R CA 0.258 56.480 56.100 0.204 0.000 1.036 313 R CB 0.290 30.662 30.300 0.120 0.000 0.899 313 R HN 0.349 nan 8.270 nan 0.000 0.473 314 N N -0.582 118.230 118.700 0.186 0.000 2.325 314 N HA -0.085 4.655 4.740 0.002 0.000 0.182 314 N C 0.869 176.490 175.510 0.184 0.000 1.088 314 N CA 0.360 53.501 53.050 0.151 0.000 0.879 314 N CB 0.268 38.829 38.487 0.124 0.000 0.983 314 N HN 0.389 nan 8.380 nan 0.000 0.471 315 W N 1.848 123.159 121.300 0.017 0.000 2.526 315 W HA 0.040 4.700 4.660 -0.000 0.000 0.294 315 W C 0.458 176.910 176.519 -0.111 0.000 1.181 315 W CA 0.652 57.957 57.345 -0.066 0.000 1.373 315 W CB -0.226 29.166 29.460 -0.114 0.000 1.112 315 W HN -0.031 nan 8.180 nan 0.000 0.545 316 H N 1.695 120.841 119.070 0.127 0.000 2.757 316 H HA 0.082 4.639 4.556 0.002 0.000 0.370 316 H C -1.775 173.550 175.328 -0.005 0.000 1.172 316 H CA -0.592 55.481 56.048 0.041 0.000 1.426 316 H CB 0.007 29.830 29.762 0.101 0.000 1.438 316 H HN -0.110 nan 8.280 nan 0.000 0.612 317 P HA 0.031 nan 4.420 nan 0.000 0.275 317 P C -0.009 177.349 177.300 0.096 0.000 1.227 317 P CA -0.403 62.736 63.100 0.066 0.000 0.781 317 P CB 1.189 32.928 31.700 0.065 0.000 0.906 318 K N 1.586 122.029 120.400 0.072 0.000 2.132 318 K HA 0.255 4.576 4.320 0.002 0.000 0.240 318 K C 1.539 178.181 176.600 0.071 0.000 1.036 318 K CA -0.256 56.073 56.287 0.069 0.000 0.888 318 K CB 0.079 32.611 32.500 0.054 0.000 1.071 318 K HN 0.452 nan 8.250 nan 0.000 0.502 319 A N 0.855 123.709 122.820 0.056 0.000 1.872 319 A HA -0.071 4.250 4.320 0.002 0.000 0.214 319 A C 0.832 178.442 177.584 0.042 0.000 1.187 319 A CA 0.837 52.903 52.037 0.048 0.000 0.614 319 A CB -0.190 18.829 19.000 0.032 0.000 0.826 319 A HN 0.434 nan 8.150 nan 0.000 0.442 320 L N 2.071 123.315 121.223 0.035 0.000 2.268 320 L HA 0.446 4.787 4.340 0.002 0.000 0.289 320 L C -0.137 176.759 176.870 0.044 0.000 1.064 320 L CA 0.731 55.587 54.840 0.028 0.000 0.824 320 L CB 0.644 42.713 42.059 0.017 0.000 1.202 320 L HN 0.236 nan 8.230 nan 0.000 0.433 321 T N 2.934 117.525 114.554 0.062 0.000 3.209 321 T HA 0.392 4.743 4.350 0.002 0.000 0.366 321 T C -1.887 172.873 174.700 0.101 0.000 1.293 321 T CA -1.400 60.754 62.100 0.090 0.000 1.417 321 T CB 0.823 69.771 68.868 0.133 0.000 1.013 321 T HN 0.406 nan 8.240 nan 0.000 0.572 322 P HA -0.167 nan 4.420 nan 0.000 0.218 322 P C 1.000 178.341 177.300 0.068 0.000 1.152 322 P CA 1.280 64.406 63.100 0.045 0.000 0.857 322 P CB 0.165 31.878 31.700 0.022 0.000 0.787 323 D N -2.158 118.294 120.400 0.086 0.000 2.221 323 D HA -0.165 4.476 4.640 0.002 0.000 0.204 323 D C 0.641 177.051 176.300 0.184 0.000 0.982 323 D CA 0.942 54.998 54.000 0.093 0.000 0.857 323 D CB -0.685 40.159 40.800 0.073 0.000 0.934 323 D HN 0.246 nan 8.370 nan 0.000 0.475 324 Y N 2.218 122.565 120.300 0.077 0.000 2.751 324 Y HA 0.182 4.733 4.550 0.002 0.000 0.333 324 Y C 1.017 176.981 175.900 0.105 0.000 1.122 324 Y CA -1.174 57.019 58.100 0.155 0.000 1.367 324 Y CB -0.398 38.151 38.460 0.148 0.000 1.242 324 Y HN -0.235 nan 8.280 nan 0.000 0.505 325 K N 1.229 121.719 120.400 0.149 0.000 2.052 325 K HA -0.220 4.101 4.320 0.002 0.000 0.215 325 K C 1.630 178.150 176.600 -0.135 0.000 1.053 325 K CA 2.506 58.787 56.287 -0.010 0.000 0.934 325 K CB -0.188 32.305 32.500 -0.012 0.000 0.717 325 K HN 0.505 nan 8.250 nan 0.000 0.450 326 T N 0.764 115.168 114.554 -0.250 0.000 2.849 326 T HA -0.156 4.195 4.350 0.002 0.000 0.270 326 T C 2.048 176.538 174.700 -0.349 0.000 1.066 326 T CA 1.530 63.458 62.100 -0.286 0.000 1.130 326 T CB -0.321 68.389 68.868 -0.264 0.000 0.864 326 T HN 0.440 nan 8.240 nan 0.000 0.481 327 S N 1.265 116.664 115.700 -0.501 0.000 2.419 327 S HA -0.058 4.413 4.470 0.002 0.000 0.233 327 S C 1.999 176.520 174.600 -0.133 0.000 1.016 327 S CA 0.546 58.567 58.200 -0.298 0.000 0.974 327 S CB -0.734 62.328 63.200 -0.229 0.000 0.786 327 S HN 0.517 nan 8.310 nan 0.000 0.492 328 I N 2.156 122.660 120.570 -0.110 0.000 2.118 328 I HA -0.196 3.975 4.170 0.002 0.000 0.241 328 I C 2.983 179.071 176.117 -0.049 0.000 1.070 328 I CA 1.646 62.911 61.300 -0.058 0.000 1.327 328 I CB -0.535 37.439 38.000 -0.043 0.000 1.034 328 I HN 0.487 nan 8.210 nan 0.000 0.405 329 A N -0.112 122.673 122.820 -0.058 0.000 2.169 329 A HA 0.043 4.364 4.320 0.002 0.000 0.212 329 A C 1.837 179.395 177.584 -0.043 0.000 1.153 329 A CA 0.523 52.535 52.037 -0.043 0.000 0.756 329 A CB -0.211 18.765 19.000 -0.039 0.000 0.813 329 A HN 0.331 nan 8.150 nan 0.000 0.471 330 R N 0.662 121.127 120.500 -0.059 0.000 2.696 330 R HA 0.173 4.514 4.340 0.002 0.000 0.355 330 R C -0.670 175.611 176.300 -0.033 0.000 1.138 330 R CA 0.375 56.447 56.100 -0.047 0.000 1.059 330 R CB 0.267 30.528 30.300 -0.064 0.000 1.380 330 R HN 0.476 nan 8.270 nan 0.000 0.578 331 S N 0.023 115.708 115.700 -0.025 0.000 2.594 331 S HA 0.540 5.011 4.470 0.002 0.000 0.296 331 S C -2.521 172.077 174.600 -0.005 0.000 1.124 331 S CA -1.696 56.498 58.200 -0.010 0.000 1.011 331 S CB 2.178 65.373 63.200 -0.008 0.000 1.016 331 S HN -0.081 nan 8.310 nan 0.000 0.485 332 P HA 0.329 nan 4.420 nan 0.000 0.269 332 P C 0.270 177.572 177.300 0.004 0.000 1.215 332 P CA -0.523 62.578 63.100 0.003 0.000 0.780 332 P CB 0.561 32.265 31.700 0.006 0.000 0.898 333 R N -0.082 120.420 120.500 0.004 0.000 2.225 333 R HA 0.131 4.472 4.340 0.002 0.000 0.194 333 R C 0.615 176.919 176.300 0.007 0.000 0.957 333 R CA 0.528 56.630 56.100 0.005 0.000 1.042 333 R CB 0.062 30.364 30.300 0.002 0.000 1.004 333 R HN 0.570 nan 8.270 nan 0.000 0.509 334 Q N 0.524 120.328 119.800 0.007 0.000 2.259 334 Q HA 0.408 4.748 4.340 0.002 0.000 0.246 334 Q C -0.336 175.671 176.000 0.011 0.000 0.920 334 Q CA -0.309 55.499 55.803 0.008 0.000 0.895 334 Q CB 1.488 30.230 28.738 0.007 0.000 1.220 334 Q HN 0.071 nan 8.270 nan 0.000 0.439 335 A N 2.649 125.476 122.820 0.012 0.000 2.445 335 A HA 0.224 4.544 4.320 0.002 0.000 0.242 335 A C 0.189 177.782 177.584 0.015 0.000 1.075 335 A CA -0.341 51.705 52.037 0.015 0.000 0.777 335 A CB 0.073 19.083 19.000 0.016 0.000 1.013 335 A HN 0.720 nan 8.150 nan 0.000 0.493 336 L N 1.685 122.917 121.223 0.016 0.000 2.483 336 L HA 0.117 4.458 4.340 0.002 0.000 0.276 336 L C -0.129 176.751 176.870 0.016 0.000 1.213 336 L CA -0.233 54.617 54.840 0.015 0.000 0.843 336 L CB 0.531 42.600 42.059 0.017 0.000 1.107 336 L HN 0.426 nan 8.230 nan 0.000 0.487 337 V N 2.484 122.407 119.914 0.015 0.000 2.383 337 V HA 0.144 4.265 4.120 0.002 0.000 0.275 337 V C 0.340 176.445 176.094 0.018 0.000 1.036 337 V CA -0.355 61.954 62.300 0.016 0.000 0.889 337 V CB 1.357 33.188 31.823 0.014 0.000 0.985 337 V HN 0.780 nan 8.190 nan 0.000 0.459 338 S N 6.456 122.168 115.700 0.020 0.000 2.548 338 S HA 0.644 5.114 4.470 0.002 0.000 0.277 338 S C -0.127 174.487 174.600 0.024 0.000 1.315 338 S CA -0.294 57.920 58.200 0.024 0.000 1.050 338 S CB 0.463 63.679 63.200 0.027 0.000 0.918 338 S HN 0.691 nan 8.310 nan 0.000 0.497 339 I N 0.245 120.831 120.570 0.026 0.000 2.769 339 I HA 0.668 4.839 4.170 0.002 0.000 0.298 339 I C -2.632 173.504 176.117 0.033 0.000 1.128 339 I CA -2.693 58.623 61.300 0.026 0.000 1.031 339 I CB 1.545 39.559 38.000 0.023 0.000 1.235 339 I HN 0.330 nan 8.210 nan 0.000 0.423 340 P HA 0.210 nan 4.420 nan 0.000 0.271 340 P C -1.058 176.268 177.300 0.043 0.000 1.218 340 P CA -0.116 63.007 63.100 0.039 0.000 0.780 340 P CB 0.653 32.374 31.700 0.035 0.000 0.901 341 Q N 0.634 120.465 119.800 0.053 0.000 2.364 341 Q HA 0.373 4.714 4.340 0.002 0.000 0.267 341 Q C 0.451 176.483 176.000 0.053 0.000 0.999 341 Q CA 0.171 56.014 55.803 0.066 0.000 0.886 341 Q CB 0.622 29.418 28.738 0.097 0.000 1.243 341 Q HN 0.669 nan 8.270 nan 0.000 0.415 342 S N 0.989 116.721 115.700 0.053 0.000 2.720 342 S HA 0.337 4.808 4.470 0.002 0.000 0.287 342 S C 0.525 175.153 174.600 0.047 0.000 1.168 342 S CA -0.855 57.370 58.200 0.041 0.000 0.832 342 S CB 0.518 63.736 63.200 0.031 0.000 1.166 342 S HN 0.730 nan 8.310 nan 0.000 0.493 343 I N 1.591 122.183 120.570 0.036 0.000 2.315 343 I HA -0.165 4.006 4.170 0.002 0.000 0.251 343 I C 2.168 178.305 176.117 0.034 0.000 1.125 343 I CA 1.840 63.161 61.300 0.036 0.000 1.392 343 I CB -0.343 37.671 38.000 0.023 0.000 1.065 343 I HN 0.734 nan 8.210 nan 0.000 0.424 344 S N 0.234 115.951 115.700 0.027 0.000 2.382 344 S HA -0.195 4.276 4.470 0.002 0.000 0.228 344 S C 1.699 176.311 174.600 0.019 0.000 1.027 344 S CA 1.763 59.975 58.200 0.020 0.000 0.991 344 S CB -0.200 63.010 63.200 0.016 0.000 0.823 344 S HN 0.537 nan 8.310 nan 0.000 0.469 345 E N -0.013 120.204 120.200 0.030 0.000 2.364 345 E HA 0.041 4.391 4.350 0.002 0.000 0.196 345 E C 2.053 178.672 176.600 0.032 0.000 0.990 345 E CA 0.900 57.312 56.400 0.022 0.000 0.886 345 E CB -0.112 29.607 29.700 0.033 0.000 0.866 345 E HN 0.596 nan 8.360 nan 0.000 0.493 346 T N -1.787 112.824 114.554 0.095 0.000 3.107 346 T HA 0.065 4.416 4.350 0.002 0.000 0.249 346 T C 0.910 175.715 174.700 0.176 0.000 1.096 346 T CA 0.340 62.566 62.100 0.211 0.000 1.012 346 T CB -0.329 68.697 68.868 0.264 0.000 0.977 346 T HN 0.124 nan 8.240 nan 0.000 0.527 347 T N -1.832 112.767 114.554 0.074 0.000 2.949 347 T HA 0.803 5.154 4.350 0.002 0.000 0.287 347 T C 0.066 174.765 174.700 -0.001 0.000 1.034 347 T CA -0.433 61.693 62.100 0.043 0.000 1.018 347 T CB 1.857 70.741 68.868 0.027 0.000 1.135 347 T HN 0.596 nan 8.240 nan 0.000 0.532 348 G N 0.357 109.147 108.800 -0.017 0.000 2.451 348 G HA2 0.593 4.554 3.960 0.002 0.000 0.292 348 G HA3 0.593 4.554 3.960 0.002 0.000 0.292 348 G C -3.187 171.658 174.900 -0.093 0.000 1.427 348 G CA -1.077 43.999 45.100 -0.039 0.000 0.792 348 G HN 0.790 nan 8.290 nan 0.000 0.498 349 P HA 0.249 nan 4.420 nan 0.000 0.272 349 P C -0.962 176.020 177.300 -0.530 0.000 1.223 349 P CA -0.471 62.380 63.100 -0.414 0.000 0.784 349 P CB 1.024 32.357 31.700 -0.612 0.000 0.923 350 N N 1.590 119.956 118.700 -0.557 0.000 2.417 350 N HA 0.189 4.929 4.740 0.002 0.000 0.274 350 N C -0.650 174.542 175.510 -0.529 0.000 0.987 350 N CA -0.421 52.398 53.050 -0.385 0.000 0.912 350 N CB 0.536 38.906 38.487 -0.195 0.000 1.177 350 N HN 0.138 nan 8.380 nan 0.000 0.490 351 F N 1.425 121.383 119.950 0.014 0.000 2.660 351 F HA 0.233 4.761 4.527 0.001 0.000 0.302 351 F C 2.121 177.951 175.800 0.050 0.000 1.103 351 F CA -0.273 57.753 58.000 0.043 0.000 1.340 351 F CB 0.177 39.245 39.000 0.115 0.000 1.048 351 F HN 0.428 nan 8.300 nan 0.000 0.551 352 S N -0.473 115.227 115.700 -0.000 0.000 2.387 352 S HA -0.259 4.212 4.470 0.002 0.000 0.230 352 S C 1.427 175.962 174.600 -0.108 0.000 1.035 352 S CA 1.765 59.897 58.200 -0.113 0.000 1.014 352 S CB -0.498 62.480 63.200 -0.370 0.000 0.836 352 S HN 0.595 nan 8.310 nan 0.000 0.466 353 H N -0.730 118.411 119.070 0.119 0.000 2.539 353 H HA 0.332 4.889 4.556 0.002 0.000 0.269 353 H C 0.161 175.515 175.328 0.042 0.000 0.980 353 H CA -0.647 55.447 56.048 0.077 0.000 1.152 353 H CB 0.114 29.897 29.762 0.034 0.000 1.407 353 H HN 0.160 nan 8.280 nan 0.000 0.564 354 L N 1.682 122.960 121.223 0.092 0.000 2.485 354 L HA 0.167 4.507 4.340 0.002 0.000 0.275 354 L C 0.931 177.650 176.870 -0.251 0.000 1.207 354 L CA 0.148 54.904 54.840 -0.140 0.000 0.855 354 L CB 0.572 42.450 42.059 -0.303 0.000 1.114 354 L HN 0.176 nan 8.230 nan 0.000 0.485 355 G N 4.907 113.580 108.800 -0.213 0.000 2.530 355 G HA2 0.322 4.283 3.960 0.002 0.000 0.313 355 G HA3 0.322 4.283 3.960 0.002 0.000 0.313 355 G C -0.652 174.147 174.900 -0.168 0.000 0.971 355 G CA -0.395 44.643 45.100 -0.103 0.000 1.237 355 G HN 0.424 nan 8.290 nan 0.000 0.446 356 F N 1.680 121.654 119.950 0.039 0.000 2.396 356 F HA 0.474 5.002 4.527 0.002 0.000 0.343 356 F C 1.315 177.126 175.800 0.019 0.000 1.104 356 F CA -0.278 57.741 58.000 0.033 0.000 1.161 356 F CB 1.428 40.445 39.000 0.028 0.000 1.146 356 F HN 0.489 nan 8.300 nan 0.000 0.522 357 G N 0.763 109.685 108.800 0.205 0.000 2.572 357 G HA2 0.388 4.349 3.960 0.002 0.000 0.261 357 G HA3 0.388 4.349 3.960 0.002 0.000 0.261 357 G C 0.758 175.711 174.900 0.088 0.000 1.197 357 G CA -0.188 44.974 45.100 0.103 0.000 0.870 357 G HN 0.899 nan 8.290 nan 0.000 0.548 358 A N -0.185 122.604 122.820 -0.051 0.000 2.019 358 A HA -0.040 4.281 4.320 0.002 0.000 0.219 358 A C 1.504 179.003 177.584 -0.141 0.000 1.164 358 A CA 1.281 53.216 52.037 -0.170 0.000 0.644 358 A CB -0.289 18.498 19.000 -0.356 0.000 0.805 358 A HN 0.631 nan 8.150 nan 0.000 0.449 359 H N -0.973 118.221 119.070 0.207 0.000 2.512 359 H HA 0.146 4.703 4.556 0.001 0.000 0.276 359 H C 0.262 175.731 175.328 0.236 0.000 1.126 359 H CA -0.218 55.951 56.048 0.202 0.000 1.060 359 H CB 0.027 29.849 29.762 0.101 0.000 1.646 359 H HN 0.386 nan 8.280 nan 0.000 0.571 360 D N 0.498 121.126 120.400 0.380 0.000 2.133 360 D HA -0.171 4.469 4.640 0.002 0.000 0.195 360 D C 1.874 178.418 176.300 0.406 0.000 0.997 360 D CA 1.505 55.714 54.000 0.348 0.000 0.840 360 D CB -0.144 40.874 40.800 0.363 0.000 0.947 360 D HN 0.773 nan 8.370 nan 0.000 0.452 361 H N -2.344 116.872 119.070 0.244 0.000 2.539 361 H HA 0.208 4.765 4.556 0.001 0.000 0.269 361 H C -0.200 175.336 175.328 0.347 0.000 0.980 361 H CA -0.196 56.047 56.048 0.324 0.000 1.152 361 H CB 0.327 30.111 29.762 0.036 0.000 1.407 361 H HN -0.184 nan 8.280 nan 0.000 0.564 362 D N 1.009 121.344 120.400 -0.108 0.000 2.462 362 D HA 0.080 4.721 4.640 0.002 0.000 0.249 362 D C 0.502 176.822 176.300 0.033 0.000 1.117 362 D CA -0.594 53.322 54.000 -0.141 0.000 0.900 362 D CB 1.018 41.652 40.800 -0.276 0.000 1.039 362 D HN 0.192 nan 8.370 nan 0.000 0.516 363 L N 3.067 124.344 121.223 0.089 0.000 2.362 363 L HA -0.068 4.273 4.340 0.002 0.000 0.219 363 L C 2.042 179.004 176.870 0.153 0.000 1.134 363 L CA 0.634 55.529 54.840 0.093 0.000 0.807 363 L CB -0.296 41.834 42.059 0.118 0.000 0.927 363 L HN 0.438 nan 8.230 nan 0.000 0.447 364 L N -1.441 119.854 121.223 0.120 0.000 2.217 364 L HA -0.083 4.258 4.340 0.002 0.000 0.211 364 L C 1.846 178.746 176.870 0.050 0.000 1.107 364 L CA 1.672 56.574 54.840 0.103 0.000 0.783 364 L CB -0.191 41.902 42.059 0.056 0.000 0.919 364 L HN 0.214 nan 8.230 nan 0.000 0.442 365 L N -1.310 119.902 121.223 -0.018 0.000 2.878 365 L HA 0.145 4.486 4.340 0.002 0.000 0.253 365 L C 1.389 178.262 176.870 0.005 0.000 1.135 365 L CA 0.106 54.894 54.840 -0.088 0.000 0.943 365 L CB -0.178 41.635 42.059 -0.411 0.000 1.307 365 L HN 0.274 nan 8.230 nan 0.000 0.545 366 N N 0.430 119.181 118.700 0.085 0.000 2.521 366 N HA -0.105 4.636 4.740 0.002 0.000 0.188 366 N C 0.246 175.855 175.510 0.164 0.000 1.146 366 N CA 0.339 53.479 53.050 0.150 0.000 0.893 366 N CB -0.034 38.557 38.487 0.174 0.000 0.975 366 N HN 0.186 nan 8.380 nan 0.000 0.451 372 L N 1.518 122.769 121.223 0.047 0.000 2.357 372 L HA 0.600 4.941 4.340 0.002 0.000 0.273 372 L C -1.845 175.063 176.870 0.063 0.000 1.080 372 L CA -1.965 52.906 54.840 0.052 0.000 0.803 372 L CB 0.940 43.015 42.059 0.027 0.000 1.174 372 L HN 0.267 nan 8.230 nan 0.000 0.443 373 P HA 0.283 nan 4.420 nan 0.000 0.274 373 P C -0.643 176.642 177.300 -0.025 0.000 1.237 373 P CA -0.203 62.929 63.100 0.053 0.000 0.793 373 P CB 0.572 32.316 31.700 0.073 0.000 0.977 374 I N 1.020 121.553 120.570 -0.062 0.000 2.396 374 I HA 0.638 4.809 4.170 0.002 0.000 0.292 374 I C 0.916 176.949 176.117 -0.139 0.000 0.999 374 I CA 0.665 61.919 61.300 -0.076 0.000 1.310 374 I CB 0.796 38.761 38.000 -0.058 0.000 1.404 374 I HN 0.567 nan 8.210 nan 0.000 0.496 375 G N 4.128 112.856 108.800 -0.120 0.000 2.339 375 G HA2 -0.007 3.953 3.960 0.002 0.000 0.381 375 G HA3 -0.007 3.953 3.960 0.002 0.000 0.381 375 G C -1.326 173.506 174.900 -0.114 0.000 1.400 375 G CA -1.041 43.968 45.100 -0.152 0.000 1.002 375 G HN 0.544 nan 8.290 nan 0.000 0.633 376 E N 0.961 121.091 120.200 -0.118 0.000 2.159 376 E HA 0.234 4.585 4.350 0.002 0.000 0.272 376 E C 0.577 177.144 176.600 -0.054 0.000 1.138 376 E CA -0.013 56.340 56.400 -0.077 0.000 0.915 376 E CB 0.523 30.171 29.700 -0.088 0.000 1.028 376 E HN 0.376 nan 8.360 nan 0.000 0.423 377 R N 3.448 123.935 120.500 -0.020 0.000 2.449 377 R HA 0.264 4.605 4.340 0.002 0.000 0.296 377 R C 0.291 176.623 176.300 0.053 0.000 1.047 377 R CA 0.250 56.357 56.100 0.013 0.000 1.018 377 R CB -0.073 30.237 30.300 0.016 0.000 0.962 377 R HN 0.538 nan 8.270 nan 0.000 0.428 378 I N -0.933 119.690 120.570 0.090 0.000 2.913 378 I HA 0.512 4.683 4.170 0.002 0.000 0.302 378 I C -0.880 175.350 176.117 0.189 0.000 1.246 378 I CA -1.229 60.169 61.300 0.164 0.000 1.010 378 I CB 2.027 40.177 38.000 0.250 0.000 1.259 378 I HN 0.391 nan 8.210 nan 0.000 0.434 379 I N 4.168 124.866 120.570 0.212 0.000 2.412 379 I HA 0.521 4.692 4.170 0.002 0.000 0.296 379 I C -0.749 175.552 176.117 0.307 0.000 0.987 379 I CA -1.078 60.355 61.300 0.223 0.000 1.180 379 I CB 2.087 40.177 38.000 0.150 0.000 1.340 379 I HN 0.315 nan 8.210 nan 0.000 0.455 380 V N 5.782 125.921 119.914 0.376 0.000 2.409 380 V HA 0.825 4.946 4.120 0.002 0.000 0.291 380 V C -0.064 176.282 176.094 0.419 0.000 1.020 380 V CA -0.282 62.293 62.300 0.459 0.000 0.848 380 V CB 1.291 33.449 31.823 0.559 0.000 0.990 380 V HN 0.867 nan 8.190 nan 0.000 0.430 381 A N 3.545 126.487 122.820 0.203 0.000 2.566 381 A HA 1.078 5.399 4.320 0.002 0.000 0.292 381 A C -0.104 177.294 177.584 -0.310 0.000 1.112 381 A CA -0.050 51.855 52.037 -0.220 0.000 0.707 381 A CB 2.195 21.142 19.000 -0.089 0.000 1.302 381 A HN 1.508 nan 8.150 nan 0.000 0.409 382 G N -0.436 107.939 108.800 -0.708 0.000 2.348 382 G HA2 0.541 4.502 3.960 0.002 0.000 0.296 382 G HA3 0.541 4.502 3.960 0.002 0.000 0.296 382 G C -1.601 173.174 174.900 -0.209 0.000 1.258 382 G CA -0.633 44.320 45.100 -0.245 0.000 0.868 382 G HN 0.753 nan 8.290 nan 0.000 0.488 383 R N -0.829 119.609 120.500 -0.104 0.000 2.750 383 R HA 0.655 4.996 4.340 0.002 0.000 0.281 383 R C -1.239 175.017 176.300 -0.074 0.000 0.972 383 R CA -0.612 55.332 56.100 -0.260 0.000 0.912 383 R CB 2.347 32.314 30.300 -0.554 0.000 1.187 383 R HN 0.373 nan 8.270 nan 0.000 0.464 384 V N 5.082 124.969 119.914 -0.046 0.000 2.350 384 V HA 0.327 4.448 4.120 0.002 0.000 0.276 384 V C 0.235 176.294 176.094 -0.058 0.000 1.028 384 V CA -0.475 61.815 62.300 -0.017 0.000 0.860 384 V CB 1.014 32.863 31.823 0.043 0.000 0.990 384 V HN 0.572 nan 8.190 nan 0.000 0.453 385 V N 1.766 121.647 119.914 -0.055 0.000 3.158 385 V HA 0.871 4.992 4.120 0.002 0.000 0.315 385 V C -0.591 175.504 176.094 0.002 0.000 1.148 385 V CA -0.831 61.450 62.300 -0.033 0.000 1.042 385 V CB 2.281 34.073 31.823 -0.052 0.000 1.101 385 V HN 0.757 nan 8.190 nan 0.000 0.448 386 D N -0.191 120.230 120.400 0.034 0.000 2.487 386 D HA 0.302 4.943 4.640 0.002 0.000 0.262 386 D C 0.777 177.076 176.300 -0.001 0.000 1.130 386 D CA -0.465 53.570 54.000 0.059 0.000 1.038 386 D CB 1.110 41.998 40.800 0.145 0.000 1.142 386 D HN 0.606 nan 8.370 nan 0.000 0.575 387 Q N -1.215 118.541 119.800 -0.074 0.000 2.234 387 Q HA -0.164 4.177 4.340 0.002 0.000 0.206 387 Q C 1.017 176.847 176.000 -0.285 0.000 0.980 387 Q CA 1.352 57.015 55.803 -0.233 0.000 0.869 387 Q CB -0.374 28.160 28.738 -0.340 0.000 0.912 387 Q HN 0.539 nan 8.270 nan 0.000 0.436 388 Y N -0.836 119.452 120.300 -0.021 0.000 2.529 388 Y HA 0.160 4.711 4.550 0.002 0.000 0.290 388 Y C 1.625 177.510 175.900 -0.024 0.000 1.177 388 Y CA 0.523 58.609 58.100 -0.024 0.000 1.305 388 Y CB 0.394 38.840 38.460 -0.024 0.000 1.047 388 Y HN 0.215 nan 8.280 nan 0.000 0.522 389 G N 0.337 109.183 108.800 0.077 0.000 2.175 389 G HA2 -0.317 3.644 3.960 0.002 0.000 0.244 389 G HA3 -0.317 3.644 3.960 0.002 0.000 0.244 389 G C 0.347 175.271 174.900 0.039 0.000 0.982 389 G CA 0.038 45.161 45.100 0.038 0.000 0.641 389 G HN 0.344 nan 8.290 nan 0.000 0.527 390 K N 1.504 121.945 120.400 0.069 0.000 2.322 390 K HA 0.466 4.787 4.320 0.002 0.000 0.283 390 K C -2.208 174.406 176.600 0.024 0.000 1.042 390 K CA -1.699 54.615 56.287 0.045 0.000 0.958 390 K CB 0.963 33.501 32.500 0.063 0.000 0.984 390 K HN 0.055 nan 8.250 nan 0.000 0.473 391 P HA -0.014 nan 4.420 nan 0.000 0.272 391 P C -1.103 176.200 177.300 0.004 0.000 1.230 391 P CA -0.406 62.676 63.100 -0.030 0.000 0.788 391 P CB 0.693 32.365 31.700 -0.046 0.000 0.949 392 V N 3.851 123.766 119.914 0.002 0.000 2.266 392 V HA 0.276 4.397 4.120 0.002 0.000 0.271 392 V C -1.949 174.165 176.094 0.035 0.000 1.032 392 V CA -1.766 60.556 62.300 0.037 0.000 0.806 392 V CB 0.917 32.773 31.823 0.055 0.000 1.052 392 V HN 0.571 nan 8.190 nan 0.000 0.449 393 P HA 0.220 nan 4.420 nan 0.000 0.276 393 P C -0.099 177.230 177.300 0.048 0.000 1.244 393 P CA -0.265 62.857 63.100 0.037 0.000 0.801 393 P CB 0.416 32.135 31.700 0.031 0.000 1.006 394 N N -2.237 116.491 118.700 0.047 0.000 2.699 394 N HA -0.157 4.584 4.740 0.002 0.000 0.256 394 N C -0.410 175.159 175.510 0.098 0.000 0.993 394 N CA 0.715 53.799 53.050 0.057 0.000 0.759 394 N CB -1.363 37.147 38.487 0.039 0.000 0.906 394 N HN 0.455 nan 8.380 nan 0.000 0.541 395 T N 0.409 115.027 114.554 0.107 0.000 2.885 395 T HA 0.523 4.874 4.350 0.002 0.000 0.285 395 T C -0.555 174.245 174.700 0.167 0.000 1.019 395 T CA -0.743 61.448 62.100 0.152 0.000 1.010 395 T CB 1.167 70.108 68.868 0.121 0.000 1.022 395 T HN 0.225 nan 8.240 nan 0.000 0.466 396 L N 5.763 127.124 121.223 0.231 0.000 2.313 396 L HA 0.552 4.893 4.340 0.002 0.000 0.282 396 L C -0.938 176.006 176.870 0.123 0.000 1.092 396 L CA 0.156 55.097 54.840 0.168 0.000 0.831 396 L CB 0.484 42.558 42.059 0.025 0.000 1.159 396 L HN 0.375 nan 8.230 nan 0.000 0.442 397 V N 5.411 125.403 119.914 0.131 0.000 2.378 397 V HA 0.488 4.608 4.120 0.002 0.000 0.288 397 V C -0.294 175.943 176.094 0.238 0.000 1.016 397 V CA -0.661 61.739 62.300 0.167 0.000 0.840 397 V CB 1.382 33.274 31.823 0.115 0.000 0.994 397 V HN 0.778 nan 8.190 nan 0.000 0.431 398 E N 4.990 125.283 120.200 0.156 0.000 2.238 398 E HA 0.823 5.174 4.350 0.002 0.000 0.267 398 E C -0.734 175.833 176.600 -0.056 0.000 0.887 398 E CA -0.809 55.660 56.400 0.115 0.000 0.769 398 E CB 2.444 32.218 29.700 0.123 0.000 1.187 398 E HN 0.740 nan 8.360 nan 0.000 0.416 399 M N 0.405 119.887 119.600 -0.197 0.000 2.575 399 M HA 0.782 5.263 4.480 0.002 0.000 0.284 399 M C -1.856 174.444 176.300 -0.001 0.000 1.253 399 M CA -0.701 54.330 55.300 -0.449 0.000 0.861 399 M CB 1.362 33.169 32.600 -1.321 0.000 1.733 399 M HN 0.598 nan 8.290 nan 0.000 0.462 400 W N 0.576 121.745 121.300 -0.218 0.000 3.213 400 W HA 0.833 5.495 4.660 0.002 0.000 0.318 400 W C -1.888 174.682 176.519 0.085 0.000 1.248 400 W CA -0.401 56.905 57.345 -0.065 0.000 1.187 400 W CB 0.861 30.303 29.460 -0.031 0.000 1.403 400 W HN 1.209 nan 8.180 nan 0.000 0.556 401 Q N 1.573 121.502 119.800 0.216 0.000 2.841 401 Q HA 0.742 5.082 4.340 0.002 0.000 0.309 401 Q C -1.409 174.506 176.000 -0.142 0.000 0.868 401 Q CA -1.087 54.746 55.803 0.051 0.000 0.760 401 Q CB 1.260 29.965 28.738 -0.055 0.000 1.454 401 Q HN 1.019 nan 8.270 nan 0.000 0.449 402 A N 0.956 123.396 122.820 -0.632 0.000 2.240 402 A HA 0.592 4.913 4.320 0.002 0.000 0.292 402 A C -0.132 177.330 177.584 -0.205 0.000 1.121 402 A CA 0.038 51.638 52.037 -0.728 0.000 0.851 402 A CB -0.002 18.409 19.000 -0.983 0.000 1.167 402 A HN 0.834 nan 8.150 nan 0.000 0.503 403 N N -1.061 117.529 118.700 -0.183 0.000 2.431 403 N HA 0.390 5.131 4.740 0.002 0.000 0.289 403 N C 0.869 176.186 175.510 -0.322 0.000 1.277 403 N CA 0.247 53.093 53.050 -0.339 0.000 0.972 403 N CB -0.015 38.360 38.487 -0.187 0.000 1.143 403 N HN 0.603 nan 8.380 nan 0.000 0.578 404 A N -1.485 121.127 122.820 -0.347 0.000 2.070 404 A HA 0.075 4.396 4.320 0.002 0.000 0.220 404 A C 1.752 179.268 177.584 -0.114 0.000 1.159 404 A CA 1.583 53.479 52.037 -0.235 0.000 0.656 404 A CB -1.388 17.477 19.000 -0.224 0.000 0.800 404 A HN 0.812 nan 8.150 nan 0.000 0.453 405 G N -2.336 106.426 108.800 -0.064 0.000 3.088 405 G HA2 0.393 4.354 3.960 0.002 0.000 0.217 405 G HA3 0.393 4.354 3.960 0.002 0.000 0.217 405 G C 1.024 176.037 174.900 0.188 0.000 1.159 405 G CA 0.434 45.560 45.100 0.043 0.000 0.760 405 G HN 1.573 nan 8.290 nan 0.000 0.550 406 G N -0.348 108.516 108.800 0.107 0.000 2.132 406 G HA2 -0.241 3.720 3.960 0.002 0.000 0.234 406 G HA3 -0.241 3.720 3.960 0.002 0.000 0.234 406 G C 0.296 175.259 174.900 0.104 0.000 0.989 406 G CA 0.154 45.364 45.100 0.183 0.000 0.676 406 G HN 0.659 nan 8.290 nan 0.000 0.522 407 R N -0.037 120.484 120.500 0.036 0.000 2.312 407 R HA 0.682 5.023 4.340 0.002 0.000 0.311 407 R C -0.438 175.823 176.300 -0.065 0.000 1.004 407 R CA -1.013 55.117 56.100 0.050 0.000 0.902 407 R CB 0.149 30.473 30.300 0.039 0.000 1.073 407 R HN 0.176 nan 8.270 nan 0.000 0.457 408 Y N 2.125 122.409 120.300 -0.027 0.000 2.376 408 Y HA 0.386 4.937 4.550 0.001 0.000 0.325 408 Y C 0.834 176.748 175.900 0.023 0.000 1.199 408 Y CA -0.449 57.648 58.100 -0.005 0.000 1.206 408 Y CB 1.320 39.754 38.460 -0.044 0.000 1.229 408 Y HN 0.391 nan 8.280 nan 0.000 0.480 409 R N 3.324 123.935 120.500 0.185 0.000 3.235 409 R HA 0.138 4.479 4.340 0.002 0.000 0.232 409 R C -1.381 174.988 176.300 0.115 0.000 1.475 409 R CA 0.014 56.157 56.100 0.072 0.000 1.405 409 R CB -0.503 29.745 30.300 -0.086 0.000 1.266 409 R HN 0.648 nan 8.270 nan 0.000 0.650 410 H N 1.746 120.836 119.070 0.033 0.000 2.947 410 H HA 0.150 4.708 4.556 0.002 0.000 0.354 410 H C -0.009 175.318 175.328 -0.002 0.000 1.085 410 H CA -0.606 55.438 56.048 -0.007 0.000 1.253 410 H CB 1.452 31.185 29.762 -0.048 0.000 1.757 410 H HN 0.288 nan 8.280 nan 0.000 0.523 411 K N 2.405 122.837 120.400 0.054 0.000 2.052 411 K HA -0.234 4.087 4.320 0.002 0.000 0.215 411 K C 1.124 177.856 176.600 0.220 0.000 1.053 411 K CA 2.259 58.600 56.287 0.091 0.000 0.934 411 K CB -0.041 32.451 32.500 -0.012 0.000 0.717 411 K HN 0.588 nan 8.250 nan 0.000 0.450 412 N N 0.804 119.782 118.700 0.463 0.000 2.571 412 N HA -0.091 4.650 4.740 0.002 0.000 0.189 412 N C -0.168 175.376 175.510 0.057 0.000 1.154 412 N CA -0.096 53.054 53.050 0.166 0.000 0.907 412 N CB 0.065 38.584 38.487 0.053 0.000 0.977 412 N HN 0.154 nan 8.380 nan 0.000 0.449 413 D N 0.642 121.102 120.400 0.100 0.000 2.373 413 D HA 0.142 4.783 4.640 0.002 0.000 0.227 413 D C 0.296 176.659 176.300 0.104 0.000 1.091 413 D CA -0.451 53.596 54.000 0.079 0.000 0.840 413 D CB 0.594 41.454 40.800 0.101 0.000 1.060 413 D HN -0.115 nan 8.370 nan 0.000 0.502 414 R N 3.117 123.680 120.500 0.105 0.000 2.468 414 R HA 0.058 4.398 4.340 0.002 0.000 0.280 414 R C 0.009 176.399 176.300 0.151 0.000 0.963 414 R CA -0.608 55.554 56.100 0.103 0.000 1.083 414 R CB -1.068 29.280 30.300 0.080 0.000 1.200 414 R HN 0.444 nan 8.270 nan 0.000 0.541 415 Y N 3.120 123.442 120.300 0.036 0.000 2.805 415 Y HA -0.123 4.428 4.550 0.002 0.000 0.337 415 Y C 1.705 177.631 175.900 0.043 0.000 1.252 415 Y CA -0.418 57.707 58.100 0.042 0.000 1.515 415 Y CB 0.795 39.288 38.460 0.055 0.000 1.305 415 Y HN 0.075 nan 8.280 nan 0.000 0.600 416 L N 3.459 124.536 121.223 -0.244 0.000 2.551 416 L HA 0.244 4.585 4.340 0.002 0.000 0.228 416 L C 0.662 177.271 176.870 -0.435 0.000 1.153 416 L CA 0.836 55.508 54.840 -0.281 0.000 0.851 416 L CB -1.221 40.761 42.059 -0.128 0.000 0.959 416 L HN 0.634 nan 8.230 nan 0.000 0.451 417 A N 2.214 124.541 122.820 -0.822 0.000 2.388 417 A HA 0.558 4.878 4.320 0.002 0.000 0.257 417 A C -2.161 175.297 177.584 -0.210 0.000 1.095 417 A CA -1.174 50.581 52.037 -0.469 0.000 0.791 417 A CB -0.369 18.358 19.000 -0.456 0.000 1.029 417 A HN 0.238 nan 8.150 nan 0.000 0.489 418 P HA 0.312 nan 4.420 nan 0.000 0.274 418 P C -0.523 176.758 177.300 -0.032 0.000 1.246 418 P CA -0.290 62.774 63.100 -0.060 0.000 0.795 418 P CB 0.554 32.228 31.700 -0.043 0.000 1.006 419 L N 1.012 122.232 121.223 -0.006 0.000 2.418 419 L HA 0.255 4.596 4.340 0.002 0.000 0.265 419 L C 0.910 177.792 176.870 0.021 0.000 1.143 419 L CA -0.191 54.657 54.840 0.012 0.000 0.809 419 L CB 0.259 42.332 42.059 0.025 0.000 1.124 419 L HN 0.344 nan 8.230 nan 0.000 0.456 420 D N 3.550 123.971 120.400 0.035 0.000 2.329 420 D HA 0.189 4.830 4.640 0.002 0.000 0.232 420 D C -1.644 174.725 176.300 0.115 0.000 1.088 420 D CA -2.079 51.956 54.000 0.059 0.000 0.835 420 D CB 1.760 42.586 40.800 0.043 0.000 1.078 420 D HN 0.178 nan 8.370 nan 0.000 0.495 421 P HA -0.117 nan 4.420 nan 0.000 0.218 421 P C 0.021 177.534 177.300 0.355 0.000 1.146 421 P CA 1.016 64.245 63.100 0.216 0.000 0.813 421 P CB 0.290 32.071 31.700 0.135 0.000 0.778 422 N N -2.057 116.825 118.700 0.304 0.000 2.238 422 N HA 0.170 4.911 4.740 0.002 0.000 0.222 422 N C -0.626 175.145 175.510 0.436 0.000 1.133 422 N CA -0.264 53.007 53.050 0.369 0.000 0.854 422 N CB 0.007 38.616 38.487 0.203 0.000 1.041 422 N HN 0.063 nan 8.380 nan 0.000 0.510 423 F N -0.610 119.372 119.950 0.052 0.000 2.539 423 F HA 0.553 5.081 4.527 0.002 0.000 0.318 423 F C 0.884 176.234 175.800 -0.749 0.000 1.135 423 F CA -0.939 56.943 58.000 -0.197 0.000 0.915 423 F CB 1.431 40.352 39.000 -0.132 0.000 1.176 423 F HN -0.087 nan 8.300 nan 0.000 0.440 424 G N 1.837 109.834 108.800 -1.339 0.000 2.556 424 G HA2 0.359 4.320 3.960 0.002 0.000 0.209 424 G HA3 0.359 4.320 3.960 0.002 0.000 0.209 424 G C 1.070 175.395 174.900 -0.958 0.000 1.159 424 G CA 0.334 44.704 45.100 -1.217 0.000 0.828 424 G HN 1.736 nan 8.290 nan 0.000 0.553 425 G N -1.411 106.591 108.800 -1.329 0.000 2.159 425 G HA2 -0.134 3.827 3.960 0.002 0.000 0.227 425 G HA3 -0.134 3.827 3.960 0.002 0.000 0.227 425 G C -0.034 174.738 174.900 -0.214 0.000 0.986 425 G CA 0.151 44.833 45.100 -0.697 0.000 0.651 425 G HN 0.973 nan 8.290 nan 0.000 0.523 426 V N -0.043 119.749 119.914 -0.204 0.000 2.555 426 V HA 0.945 5.066 4.120 0.002 0.000 0.302 426 V C 0.648 176.722 176.094 -0.033 0.000 1.038 426 V CA 0.007 62.278 62.300 -0.049 0.000 0.887 426 V CB 1.756 33.563 31.823 -0.027 0.000 0.991 426 V HN 1.117 nan 8.190 nan 0.000 0.434 427 G N 3.418 112.204 108.800 -0.024 0.000 2.690 427 G HA2 0.851 4.811 3.960 0.002 0.000 0.293 427 G HA3 0.851 4.811 3.960 0.002 0.000 0.293 427 G C -1.360 173.657 174.900 0.194 0.000 1.399 427 G CA -1.002 44.141 45.100 0.073 0.000 0.890 427 G HN 0.911 nan 8.290 nan 0.000 0.485 428 R N -1.581 119.220 120.500 0.502 0.000 2.643 428 R HA 0.768 5.108 4.340 0.002 0.000 0.269 428 R C -1.551 174.987 176.300 0.396 0.000 1.037 428 R CA -0.850 55.544 56.100 0.489 0.000 0.894 428 R CB 1.402 31.914 30.300 0.354 0.000 1.238 428 R HN 0.936 nan 8.270 nan 0.000 0.459 429 C N 2.742 122.137 119.300 0.159 0.000 3.090 429 C HA 0.599 5.060 4.460 0.002 0.000 0.347 429 C C -1.471 173.381 174.990 -0.230 0.000 1.147 429 C CA -0.768 58.102 59.018 -0.247 0.000 1.305 429 C CB 1.626 29.065 27.740 -0.502 0.000 1.692 429 C HN 0.930 nan 8.230 nan 0.000 0.506 430 L N 5.387 126.340 121.223 -0.450 0.000 2.275 430 L HA 0.590 4.931 4.340 0.002 0.000 0.288 430 L C 1.044 177.848 176.870 -0.111 0.000 1.046 430 L CA 0.636 55.343 54.840 -0.223 0.000 0.805 430 L CB 1.670 43.546 42.059 -0.305 0.000 1.193 430 L HN 0.944 nan 8.230 nan 0.000 0.426 431 T N 0.498 115.056 114.554 0.006 0.000 2.903 431 T HA 0.243 4.594 4.350 0.002 0.000 0.314 431 T C 0.133 174.851 174.700 0.030 0.000 1.078 431 T CA -0.527 61.605 62.100 0.054 0.000 1.114 431 T CB 0.431 69.356 68.868 0.095 0.000 0.987 431 T HN 0.693 nan 8.240 nan 0.000 0.548 432 D N 1.234 121.667 120.400 0.055 0.000 2.440 432 D HA 0.191 4.832 4.640 0.002 0.000 0.269 432 D C 1.409 177.745 176.300 0.060 0.000 1.249 432 D CA -0.532 53.499 54.000 0.051 0.000 1.055 432 D CB -0.209 40.630 40.800 0.065 0.000 1.104 432 D HN 0.424 nan 8.370 nan 0.000 0.561 433 S N -1.106 114.629 115.700 0.060 0.000 2.419 433 S HA -0.147 4.324 4.470 0.002 0.000 0.235 433 S C 0.880 175.519 174.600 0.065 0.000 1.019 433 S CA 1.172 59.404 58.200 0.053 0.000 0.982 433 S CB -0.299 62.929 63.200 0.047 0.000 0.789 433 S HN 0.517 nan 8.310 nan 0.000 0.490 434 D N 0.377 120.847 120.400 0.117 0.000 2.340 434 D HA 0.253 4.894 4.640 0.002 0.000 0.217 434 D C 1.260 177.515 176.300 -0.075 0.000 1.081 434 D CA 0.521 54.595 54.000 0.123 0.000 0.842 434 D CB 0.389 41.403 40.800 0.356 0.000 0.934 434 D HN 0.500 nan 8.370 nan 0.000 0.511 435 G N 1.145 109.916 108.800 -0.049 0.000 2.143 435 G HA2 -0.300 3.661 3.960 0.002 0.000 0.248 435 G HA3 -0.300 3.661 3.960 0.002 0.000 0.248 435 G C -0.092 174.697 174.900 -0.185 0.000 0.991 435 G CA -0.085 44.947 45.100 -0.113 0.000 0.689 435 G HN 0.290 nan 8.290 nan 0.000 0.522 436 Y N -0.131 120.193 120.300 0.040 0.000 2.301 436 Y HA 0.603 5.154 4.550 0.001 0.000 0.325 436 Y C 0.630 176.553 175.900 0.039 0.000 1.203 436 Y CA -0.286 57.813 58.100 -0.002 0.000 1.255 436 Y CB 0.830 39.253 38.460 -0.060 0.000 1.232 436 Y HN 0.448 nan 8.280 nan 0.000 0.501 437 Y N -0.895 119.487 120.300 0.136 0.000 2.581 437 Y HA 0.823 5.374 4.550 0.001 0.000 0.345 437 Y C -0.998 174.908 175.900 0.010 0.000 1.036 437 Y CA -1.489 56.603 58.100 -0.013 0.000 1.042 437 Y CB 1.729 40.179 38.460 -0.017 0.000 1.289 437 Y HN 0.495 nan 8.280 nan 0.000 0.471 438 S N 1.561 117.209 115.700 -0.087 0.000 2.537 438 S HA 0.836 5.307 4.470 0.002 0.000 0.271 438 S C -1.929 172.622 174.600 -0.082 0.000 1.148 438 S CA -0.681 57.502 58.200 -0.027 0.000 0.868 438 S CB 1.299 64.509 63.200 0.017 0.000 1.115 438 S HN 0.659 nan 8.310 nan 0.000 0.461 439 F N 0.584 120.724 119.950 0.316 0.000 2.613 439 F HA 0.709 5.237 4.527 0.001 0.000 0.314 439 F C 0.199 176.094 175.800 0.159 0.000 1.075 439 F CA -0.785 57.362 58.000 0.244 0.000 0.945 439 F CB 2.142 41.280 39.000 0.230 0.000 1.310 439 F HN 0.688 nan 8.300 nan 0.000 0.467 440 R N 1.205 121.879 120.500 0.291 0.000 2.513 440 R HA 0.733 5.074 4.340 0.002 0.000 0.301 440 R C -1.186 175.220 176.300 0.176 0.000 0.968 440 R CA -0.015 56.189 56.100 0.173 0.000 0.872 440 R CB 2.120 32.461 30.300 0.069 0.000 1.177 440 R HN 0.911 nan 8.270 nan 0.000 0.444 441 T N 2.729 117.387 114.554 0.172 0.000 2.649 441 T HA 0.473 4.824 4.350 0.002 0.000 0.305 441 T C -1.476 173.276 174.700 0.087 0.000 1.409 441 T CA -0.533 61.675 62.100 0.181 0.000 1.021 441 T CB 0.687 69.674 68.868 0.198 0.000 1.726 441 T HN 0.518 nan 8.240 nan 0.000 0.475 442 I N 0.003 120.569 120.570 -0.006 0.000 2.693 442 I HA 0.719 4.890 4.170 0.002 0.000 0.303 442 I C -0.257 175.747 176.117 -0.188 0.000 1.025 442 I CA -1.038 60.171 61.300 -0.150 0.000 1.086 442 I CB 1.352 39.179 38.000 -0.288 0.000 1.268 442 I HN 0.538 nan 8.210 nan 0.000 0.440 443 K N 5.306 125.567 120.400 -0.232 0.000 2.379 443 K HA 0.352 4.673 4.320 0.002 0.000 0.284 443 K C -2.276 174.107 176.600 -0.361 0.000 1.044 443 K CA -1.415 54.636 56.287 -0.392 0.000 0.974 443 K CB 0.498 32.681 32.500 -0.527 0.000 0.962 443 K HN 0.519 nan 8.250 nan 0.000 0.474 444 P HA 0.113 nan 4.420 nan 0.000 0.274 444 P C -0.373 176.801 177.300 -0.209 0.000 1.237 444 P CA -0.435 62.513 63.100 -0.252 0.000 0.793 444 P CB 1.081 32.661 31.700 -0.199 0.000 0.977 445 G N 1.406 110.136 108.800 -0.116 0.000 2.437 445 G HA2 0.546 4.507 3.960 0.002 0.000 0.319 445 G HA3 0.546 4.507 3.960 0.002 0.000 0.319 445 G C -2.610 172.364 174.900 0.123 0.000 1.158 445 G CA -1.552 43.544 45.100 -0.006 0.000 0.899 445 G HN 0.331 nan 8.290 nan 0.000 0.502 446 P HA 0.296 nan 4.420 nan 0.000 0.273 446 P C -1.304 176.215 177.300 0.365 0.000 1.250 446 P CA -0.050 63.157 63.100 0.179 0.000 0.793 446 P CB 0.476 32.272 31.700 0.159 0.000 1.011 447 Y N -3.193 117.278 120.300 0.284 0.000 2.558 447 Y HA 0.637 5.188 4.550 0.002 0.000 0.333 447 Y C -3.185 172.615 175.900 -0.165 0.000 1.125 447 Y CA -3.197 54.908 58.100 0.008 0.000 1.039 447 Y CB 0.627 39.041 38.460 -0.077 0.000 1.331 447 Y HN 0.173 nan 8.280 nan 0.000 0.456 448 P HA 0.237 nan 4.420 nan 0.000 0.277 448 P C -1.134 176.084 177.300 -0.137 0.000 1.240 448 P CA 0.171 62.694 63.100 -0.961 0.000 0.798 448 P CB 1.284 32.006 31.700 -1.631 0.000 0.979 449 W N 1.005 122.078 121.300 -0.378 0.000 3.167 449 W HA 0.421 5.082 4.660 0.001 0.000 0.324 449 W C -1.097 175.342 176.519 -0.133 0.000 1.230 449 W CA -1.170 56.090 57.345 -0.141 0.000 1.184 449 W CB 0.513 29.968 29.460 -0.008 0.000 1.414 449 W HN 0.215 nan 8.180 nan 0.000 0.551 450 R N 2.957 123.413 120.500 -0.073 0.000 2.429 450 R HA 0.117 4.458 4.340 0.002 0.000 0.302 450 R C -0.224 175.862 176.300 -0.357 0.000 1.268 450 R CA 0.218 56.191 56.100 -0.211 0.000 1.090 450 R CB 0.204 30.459 30.300 -0.074 0.000 1.102 450 R HN 0.534 nan 8.270 nan 0.000 0.522 451 N N 1.137 119.437 118.700 -0.667 0.000 2.719 451 N HA 0.156 4.897 4.740 0.002 0.000 0.133 451 N C 0.414 175.678 175.510 -0.410 0.000 1.637 451 N CA 0.255 52.887 53.050 -0.696 0.000 1.184 451 N CB 0.164 37.755 38.487 -1.493 0.000 0.995 451 N HN 0.376 nan 8.380 nan 0.000 0.423 452 G N -0.203 108.342 108.800 -0.425 0.000 2.621 452 G HA2 0.307 4.268 3.960 0.002 0.000 0.271 452 G HA3 0.307 4.268 3.960 0.002 0.000 0.271 452 G C -1.800 172.959 174.900 -0.235 0.000 1.236 452 G CA -0.686 44.273 45.100 -0.235 0.000 0.958 452 G HN 0.354 nan 8.290 nan 0.000 0.512 453 P HA -0.016 nan 4.420 nan 0.000 0.222 453 P C 0.468 177.711 177.300 -0.094 0.000 1.147 453 P CA 1.065 64.100 63.100 -0.108 0.000 0.790 453 P CB 0.345 32.011 31.700 -0.057 0.000 0.780 454 N N -0.370 118.283 118.700 -0.079 0.000 2.664 454 N HA 0.079 4.820 4.740 0.002 0.000 0.287 454 N C -1.523 174.019 175.510 0.054 0.000 1.869 454 N CA -0.205 52.861 53.050 0.027 0.000 0.832 454 N CB -0.181 38.384 38.487 0.129 0.000 1.293 454 N HN -0.281 nan 8.380 nan 0.000 0.498 455 D N 0.399 120.687 120.400 -0.186 0.000 2.177 455 D HA 0.390 5.030 4.640 0.002 0.000 0.247 455 D C -0.690 175.517 176.300 -0.155 0.000 1.063 455 D CA 0.253 54.150 54.000 -0.171 0.000 0.867 455 D CB 0.732 41.196 40.800 -0.560 0.000 1.168 455 D HN 0.239 nan 8.370 nan 0.000 0.445 456 W N 1.813 123.199 121.300 0.143 0.000 2.900 456 W HA 0.323 4.984 4.660 0.002 0.000 0.336 456 W C 0.104 176.659 176.519 0.061 0.000 1.064 456 W CA -0.902 56.522 57.345 0.131 0.000 1.237 456 W CB 1.128 30.595 29.460 0.011 0.000 1.391 456 W HN -0.107 nan 8.180 nan 0.000 0.468 457 R N 3.204 123.700 120.500 -0.006 0.000 2.438 457 R HA 0.309 4.650 4.340 0.002 0.000 0.287 457 R C -2.230 174.021 176.300 -0.082 0.000 1.077 457 R CA -1.991 53.941 56.100 -0.280 0.000 1.034 457 R CB -0.069 29.770 30.300 -0.770 0.000 0.993 457 R HN 0.126 nan 8.270 nan 0.000 0.459 458 P HA 0.056 nan 4.420 nan 0.000 0.272 458 P C -0.550 176.886 177.300 0.227 0.000 1.230 458 P CA -0.397 62.743 63.100 0.065 0.000 0.788 458 P CB 0.443 32.132 31.700 -0.018 0.000 0.949 459 A N 2.737 125.673 122.820 0.195 0.000 2.540 459 A HA 0.304 4.625 4.320 0.002 0.000 0.239 459 A C 0.527 178.345 177.584 0.391 0.000 1.061 459 A CA 0.539 52.692 52.037 0.192 0.000 0.758 459 A CB -0.763 18.248 19.000 0.019 0.000 0.991 459 A HN 0.842 nan 8.150 nan 0.000 0.502 460 H N -0.366 118.803 119.070 0.166 0.000 3.042 460 H HA 0.628 5.185 4.556 0.001 0.000 0.346 460 H C -1.911 173.318 175.328 -0.165 0.000 1.294 460 H CA -1.202 54.778 56.048 -0.114 0.000 1.141 460 H CB 0.873 30.388 29.762 -0.412 0.000 1.872 460 H HN 0.454 nan 8.280 nan 0.000 0.541 461 I N 2.473 122.838 120.570 -0.342 0.000 2.436 461 I HA 0.176 4.347 4.170 0.002 0.000 0.289 461 I C 0.019 175.900 176.117 -0.393 0.000 1.010 461 I CA -0.671 60.441 61.300 -0.313 0.000 1.098 461 I CB 1.607 39.513 38.000 -0.158 0.000 1.266 461 I HN 0.442 nan 8.210 nan 0.000 0.434 462 H N 5.947 124.674 119.070 -0.572 0.000 2.722 462 H HA 0.295 4.852 4.556 0.002 0.000 0.328 462 H C -1.106 173.766 175.328 -0.759 0.000 1.067 462 H CA 0.437 55.956 56.048 -0.881 0.000 1.447 462 H CB 1.046 29.566 29.762 -2.070 0.000 1.469 462 H HN 0.294 nan 8.280 nan 0.000 0.544 463 F N 0.135 119.821 119.950 -0.441 0.000 2.563 463 F HA 0.450 4.978 4.527 0.002 0.000 0.316 463 F C 0.561 176.367 175.800 0.011 0.000 1.076 463 F CA -0.596 57.295 58.000 -0.182 0.000 0.921 463 F CB 2.425 41.379 39.000 -0.077 0.000 1.209 463 F HN 0.547 nan 8.300 nan 0.000 0.462 464 G N 3.045 112.019 108.800 0.291 0.000 2.643 464 G HA2 0.702 4.663 3.960 0.002 0.000 0.305 464 G HA3 0.702 4.663 3.960 0.002 0.000 0.305 464 G C -1.834 173.193 174.900 0.212 0.000 1.387 464 G CA -0.510 44.754 45.100 0.273 0.000 0.982 464 G HN 0.409 nan 8.290 nan 0.000 0.501 465 I N 1.501 122.175 120.570 0.174 0.000 2.498 465 I HA 0.274 4.445 4.170 0.002 0.000 0.290 465 I C 1.279 177.468 176.117 0.120 0.000 1.032 465 I CA -0.603 60.781 61.300 0.141 0.000 1.073 465 I CB 2.264 40.338 38.000 0.123 0.000 1.251 465 I HN 0.577 nan 8.210 nan 0.000 0.426 466 S N 3.955 119.737 115.700 0.136 0.000 2.325 466 S HA 0.387 4.857 4.470 0.002 0.000 0.213 466 S C 1.164 175.830 174.600 0.110 0.000 1.031 466 S CA 0.463 58.763 58.200 0.166 0.000 0.984 466 S CB -0.848 62.542 63.200 0.316 0.000 0.939 466 S HN 1.435 nan 8.310 nan 0.000 0.438 467 G N 1.840 110.707 108.800 0.112 0.000 2.741 467 G HA2 -0.124 3.837 3.960 0.002 0.000 0.222 467 G HA3 -0.124 3.837 3.960 0.002 0.000 0.222 467 G C -2.141 172.796 174.900 0.062 0.000 1.364 467 G CA -0.239 44.904 45.100 0.073 0.000 0.866 467 G HN 0.393 nan 8.290 nan 0.000 0.555 468 P HA 0.122 nan 4.420 nan 0.000 0.229 468 P C 0.844 178.148 177.300 0.007 0.000 1.160 468 P CA 1.923 65.071 63.100 0.080 0.000 0.777 468 P CB 0.063 31.899 31.700 0.226 0.000 0.814 469 S N -1.398 114.213 115.700 -0.149 0.000 2.656 469 S HA 0.359 4.830 4.470 0.002 0.000 0.273 469 S C 0.993 175.490 174.600 -0.171 0.000 1.168 469 S CA -0.735 57.359 58.200 -0.177 0.000 0.817 469 S CB 0.364 63.380 63.200 -0.307 0.000 1.146 469 S HN -0.004 nan 8.310 nan 0.000 0.475 470 I N -1.232 119.272 120.570 -0.110 0.000 2.567 470 I HA 0.124 4.295 4.170 0.002 0.000 0.257 470 I C 2.112 178.155 176.117 -0.123 0.000 1.184 470 I CA 1.367 62.623 61.300 -0.073 0.000 1.451 470 I CB -0.701 37.281 38.000 -0.030 0.000 1.089 470 I HN 0.672 nan 8.210 nan 0.000 0.441 471 A N 1.791 124.474 122.820 -0.228 0.000 2.015 471 A HA -0.137 4.183 4.320 0.002 0.000 0.219 471 A C 2.393 179.808 177.584 -0.281 0.000 1.163 471 A CA 2.086 53.967 52.037 -0.260 0.000 0.646 471 A CB -1.069 17.745 19.000 -0.310 0.000 0.806 471 A HN 0.667 nan 8.150 nan 0.000 0.448 472 T N -2.727 111.618 114.554 -0.349 0.000 3.044 472 T HA 0.163 4.514 4.350 0.002 0.000 0.250 472 T C 0.791 175.447 174.700 -0.073 0.000 1.081 472 T CA 0.383 62.357 62.100 -0.209 0.000 1.040 472 T CB -0.343 68.374 68.868 -0.252 0.000 0.962 472 T HN 0.334 nan 8.240 nan 0.000 0.506 473 K N 1.561 121.928 120.400 -0.055 0.000 2.524 473 K HA 0.309 4.630 4.320 0.002 0.000 0.279 473 K C -0.764 175.856 176.600 0.033 0.000 0.993 473 K CA -0.253 56.043 56.287 0.014 0.000 1.030 473 K CB 0.049 32.566 32.500 0.028 0.000 0.891 473 K HN 0.326 nan 8.250 nan 0.000 0.488 474 L N 4.926 126.193 121.223 0.073 0.000 2.466 474 L HA 0.579 4.920 4.340 0.002 0.000 0.258 474 L C -1.680 175.271 176.870 0.135 0.000 0.973 474 L CA -0.545 54.353 54.840 0.096 0.000 0.826 474 L CB 1.777 43.901 42.059 0.108 0.000 1.372 474 L HN 0.793 nan 8.230 nan 0.000 0.409 475 I N 2.840 123.498 120.570 0.147 0.000 2.509 475 I HA 0.704 4.875 4.170 0.002 0.000 0.293 475 I C -0.244 175.963 176.117 0.150 0.000 1.020 475 I CA -0.181 61.230 61.300 0.186 0.000 1.088 475 I CB 2.211 40.353 38.000 0.237 0.000 1.267 475 I HN 0.694 nan 8.210 nan 0.000 0.430 476 T N 4.061 118.690 114.554 0.125 0.000 2.665 476 T HA 0.464 4.815 4.350 0.002 0.000 0.303 476 T C -1.881 172.763 174.700 -0.093 0.000 1.334 476 T CA -0.498 61.629 62.100 0.044 0.000 1.011 476 T CB 1.818 70.731 68.868 0.076 0.000 1.573 476 T HN 0.592 nan 8.240 nan 0.000 0.492 477 Q N 1.110 120.749 119.800 -0.268 0.000 2.347 477 Q HA 0.588 4.929 4.340 0.002 0.000 0.271 477 Q C -1.292 174.165 176.000 -0.906 0.000 1.064 477 Q CA -0.700 54.741 55.803 -0.603 0.000 0.800 477 Q CB 2.962 31.216 28.738 -0.806 0.000 1.304 477 Q HN 0.643 nan 8.270 nan 0.000 0.438 478 L N 2.103 122.725 121.223 -1.001 0.000 2.307 478 L HA 0.544 4.885 4.340 0.002 0.000 0.282 478 L C -1.604 174.543 176.870 -1.205 0.000 1.051 478 L CA -0.441 53.617 54.840 -1.304 0.000 0.804 478 L CB 0.497 41.601 42.059 -1.591 0.000 1.197 478 L HN 0.587 nan 8.230 nan 0.000 0.431 479 Y N 3.235 123.178 120.300 -0.594 0.000 2.587 479 Y HA 0.555 5.107 4.550 0.002 0.000 0.337 479 Y C -0.656 174.900 175.900 -0.573 0.000 1.065 479 Y CA -0.750 57.105 58.100 -0.409 0.000 1.126 479 Y CB 1.536 39.877 38.460 -0.200 0.000 1.279 479 Y HN 0.370 nan 8.280 nan 0.000 0.489 480 F N 0.107 120.053 119.950 -0.007 0.000 2.436 480 F HA 0.294 4.821 4.527 0.001 0.000 0.340 480 F C 0.436 176.257 175.800 0.036 0.000 1.113 480 F CA -1.348 56.597 58.000 -0.092 0.000 1.022 480 F CB 1.044 39.869 39.000 -0.293 0.000 1.128 480 F HN 0.422 nan 8.300 nan 0.000 0.466 481 E N 1.705 122.068 120.200 0.272 0.000 2.765 481 E HA 0.168 4.519 4.350 0.002 0.000 0.256 481 E C 1.260 177.970 176.600 0.184 0.000 0.935 481 E CA 1.238 57.772 56.400 0.223 0.000 0.954 481 E CB 0.163 30.030 29.700 0.279 0.000 0.908 481 E HN 0.957 nan 8.360 nan 0.000 0.500 482 G N 4.090 112.958 108.800 0.113 0.000 2.184 482 G HA2 -0.312 3.649 3.960 0.002 0.000 0.264 482 G HA3 -0.312 3.649 3.960 0.002 0.000 0.264 482 G C 0.103 175.034 174.900 0.051 0.000 0.975 482 G CA 0.248 45.392 45.100 0.072 0.000 0.642 482 G HN 0.735 nan 8.290 nan 0.000 0.536 483 D N 1.441 121.880 120.400 0.065 0.000 2.412 483 D HA 0.240 4.881 4.640 0.002 0.000 0.257 483 D C -0.010 176.286 176.300 -0.006 0.000 1.217 483 D CA -1.042 52.979 54.000 0.035 0.000 0.897 483 D CB 1.190 42.035 40.800 0.074 0.000 1.132 483 D HN 0.237 nan 8.370 nan 0.000 0.493 484 P HA -0.068 nan 4.420 nan 0.000 0.230 484 P C 1.576 178.846 177.300 -0.051 0.000 1.158 484 P CA 0.502 63.580 63.100 -0.038 0.000 0.769 484 P CB 0.282 31.957 31.700 -0.042 0.000 0.807 485 L N -1.235 119.957 121.223 -0.053 0.000 2.313 485 L HA -0.051 4.289 4.340 0.002 0.000 0.214 485 L C 2.547 179.361 176.870 -0.093 0.000 1.119 485 L CA 0.541 55.349 54.840 -0.053 0.000 0.809 485 L CB -0.728 41.315 42.059 -0.026 0.000 0.933 485 L HN -0.139 nan 8.230 nan 0.000 0.449 486 I N 0.987 121.481 120.570 -0.126 0.000 2.053 486 I HA -0.268 3.903 4.170 0.002 0.000 0.236 486 I C -0.249 175.751 176.117 -0.195 0.000 1.038 486 I CA 1.772 62.936 61.300 -0.226 0.000 1.304 486 I CB -1.672 36.195 38.000 -0.222 0.000 1.023 486 I HN 0.242 nan 8.210 nan 0.000 0.395 487 P HA -0.136 nan 4.420 nan 0.000 0.236 487 P C 1.208 178.461 177.300 -0.078 0.000 1.172 487 P CA 1.558 64.599 63.100 -0.100 0.000 0.759 487 P CB -0.026 31.631 31.700 -0.071 0.000 0.843 488 M N -1.940 117.617 119.600 -0.071 0.000 2.382 488 M HA 0.106 4.587 4.480 0.002 0.000 0.247 488 M C 0.985 177.274 176.300 -0.019 0.000 1.104 488 M CA -0.070 55.210 55.300 -0.032 0.000 1.030 488 M CB 0.101 32.696 32.600 -0.009 0.000 1.424 488 M HN -0.099 nan 8.290 nan 0.000 0.486 489 C N 3.349 122.610 119.300 -0.065 0.000 2.499 489 C HA 0.229 4.690 4.460 0.002 0.000 0.386 489 C C -1.072 173.892 174.990 -0.042 0.000 1.293 489 C CA -1.425 57.568 59.018 -0.042 0.000 1.884 489 C CB 0.478 28.110 27.740 -0.180 0.000 2.509 489 C HN 0.239 nan 8.230 nan 0.000 0.566 490 P HA -0.080 nan 4.420 nan 0.000 0.218 490 P C 1.386 178.663 177.300 -0.039 0.000 1.149 490 P CA 1.521 64.656 63.100 0.057 0.000 0.817 490 P CB 0.067 31.873 31.700 0.176 0.000 0.785 491 I N -1.351 119.116 120.570 -0.173 0.000 2.202 491 I HA -0.189 3.982 4.170 0.002 0.000 0.242 491 I C 2.213 178.201 176.117 -0.216 0.000 1.091 491 I CA 1.192 62.277 61.300 -0.359 0.000 1.368 491 I CB -0.763 36.874 38.000 -0.605 0.000 1.058 491 I HN -0.191 nan 8.210 nan 0.000 0.410 492 V N 1.136 120.904 119.914 -0.244 0.000 2.255 492 V HA -0.316 3.805 4.120 0.002 0.000 0.247 492 V C 2.226 178.222 176.094 -0.164 0.000 1.051 492 V CA 1.911 64.054 62.300 -0.260 0.000 1.018 492 V CB -0.749 30.816 31.823 -0.431 0.000 0.641 492 V HN 0.407 nan 8.190 nan 0.000 0.445 493 K N 0.977 121.301 120.400 -0.128 0.000 2.519 493 K HA -0.108 4.213 4.320 0.002 0.000 0.196 493 K C 2.129 178.700 176.600 -0.048 0.000 1.041 493 K CA 1.307 57.546 56.287 -0.080 0.000 0.954 493 K CB -0.325 32.144 32.500 -0.053 0.000 0.774 493 K HN 0.691 nan 8.250 nan 0.000 0.480 494 S N 0.770 116.446 115.700 -0.040 0.000 2.474 494 S HA -0.065 4.406 4.470 0.002 0.000 0.235 494 S C 0.918 175.506 174.600 -0.020 0.000 0.997 494 S CA 0.400 58.606 58.200 0.010 0.000 0.949 494 S CB -0.371 62.859 63.200 0.050 0.000 0.766 494 S HN 0.163 nan 8.310 nan 0.000 0.517 495 I N 1.936 122.463 120.570 -0.072 0.000 2.301 495 I HA 0.310 4.481 4.170 0.002 0.000 0.292 495 I C 1.406 177.445 176.117 -0.129 0.000 1.046 495 I CA -0.361 60.863 61.300 -0.127 0.000 1.282 495 I CB 1.232 39.114 38.000 -0.196 0.000 1.409 495 I HN 0.207 nan 8.210 nan 0.000 0.484 496 A N 5.393 128.147 122.820 -0.110 0.000 1.930 496 A HA -0.151 4.170 4.320 0.002 0.000 0.217 496 A C 1.168 178.685 177.584 -0.113 0.000 1.175 496 A CA 0.964 52.951 52.037 -0.083 0.000 0.627 496 A CB -0.436 18.539 19.000 -0.041 0.000 0.815 496 A HN 0.796 nan 8.150 nan 0.000 0.443 497 N N 0.433 119.021 118.700 -0.187 0.000 2.411 497 N HA 0.211 4.952 4.740 0.002 0.000 0.259 497 N C -1.763 173.600 175.510 -0.245 0.000 1.103 497 N CA -1.682 51.244 53.050 -0.206 0.000 0.954 497 N CB 1.336 39.669 38.487 -0.257 0.000 1.085 497 N HN 0.035 nan 8.380 nan 0.000 0.485 498 P HA -0.177 nan 4.420 nan 0.000 0.218 498 P C 0.455 177.685 177.300 -0.117 0.000 1.148 498 P CA 1.305 64.336 63.100 -0.115 0.000 0.822 498 P CB 0.303 31.966 31.700 -0.063 0.000 0.784 499 E N -0.307 119.835 120.200 -0.097 0.000 2.153 499 E HA -0.101 4.250 4.350 0.002 0.000 0.194 499 E C 2.177 178.699 176.600 -0.131 0.000 0.988 499 E CA 1.173 57.565 56.400 -0.014 0.000 0.811 499 E CB -0.477 29.321 29.700 0.164 0.000 0.746 499 E HN 0.182 nan 8.360 nan 0.000 0.466 500 A N 0.197 122.666 122.820 -0.586 0.000 1.929 500 A HA -0.097 4.224 4.320 0.002 0.000 0.216 500 A C 2.368 179.738 177.584 -0.357 0.000 1.176 500 A CA 0.792 52.283 52.037 -0.911 0.000 0.628 500 A CB -0.386 17.640 19.000 -1.623 0.000 0.816 500 A HN 0.129 nan 8.150 nan 0.000 0.444 501 V N 0.316 120.071 119.914 -0.265 0.000 2.287 501 V HA -0.289 3.832 4.120 0.002 0.000 0.248 501 V C 2.666 178.733 176.094 -0.044 0.000 1.053 501 V CA 2.065 64.282 62.300 -0.138 0.000 1.027 501 V CB -0.779 30.960 31.823 -0.140 0.000 0.646 501 V HN 0.547 nan 8.190 nan 0.000 0.447 502 Q N -0.351 119.432 119.800 -0.029 0.000 2.234 502 Q HA -0.278 4.063 4.340 0.002 0.000 0.206 502 Q C 2.187 178.229 176.000 0.070 0.000 0.980 502 Q CA 1.550 57.370 55.803 0.029 0.000 0.869 502 Q CB -0.419 28.341 28.738 0.037 0.000 0.912 502 Q HN 0.705 nan 8.270 nan 0.000 0.436 503 Q N -0.030 119.815 119.800 0.075 0.000 2.291 503 Q HA -0.042 4.299 4.340 0.002 0.000 0.205 503 Q C 1.430 177.522 176.000 0.153 0.000 0.970 503 Q CA 0.496 56.364 55.803 0.107 0.000 0.876 503 Q CB 0.178 29.010 28.738 0.156 0.000 0.935 503 Q HN 0.356 nan 8.270 nan 0.000 0.455 504 L N 0.354 121.674 121.223 0.162 0.000 2.607 504 L HA 0.234 4.575 4.340 0.002 0.000 0.228 504 L C 0.124 177.081 176.870 0.144 0.000 1.123 504 L CA -0.187 54.783 54.840 0.218 0.000 0.890 504 L CB 0.397 42.558 42.059 0.170 0.000 1.103 504 L HN 0.092 nan 8.230 nan 0.000 0.468 505 I N 1.085 121.747 120.570 0.154 0.000 2.297 505 I HA 0.282 4.453 4.170 0.002 0.000 0.291 505 I C 0.664 176.851 176.117 0.117 0.000 1.033 505 I CA -0.418 60.936 61.300 0.090 0.000 1.253 505 I CB 1.313 39.370 38.000 0.095 0.000 1.396 505 I HN -0.028 nan 8.210 nan 0.000 0.476 506 A N 8.129 130.942 122.820 -0.011 0.000 2.450 506 A HA 0.338 4.659 4.320 0.002 0.000 0.255 506 A C 0.034 177.791 177.584 0.289 0.000 1.096 506 A CA -0.334 51.779 52.037 0.128 0.000 0.778 506 A CB 0.199 19.119 19.000 -0.133 0.000 1.031 506 A HN 0.592 nan 8.150 nan 0.000 0.494 507 K N 2.269 122.840 120.400 0.284 0.000 2.130 507 K HA 0.349 4.670 4.320 0.002 0.000 0.268 507 K C -0.511 176.155 176.600 0.110 0.000 0.983 507 K CA -0.938 55.481 56.287 0.219 0.000 0.893 507 K CB 1.635 34.205 32.500 0.117 0.000 1.066 507 K HN 0.549 nan 8.250 nan 0.000 0.450 508 L N 2.122 123.306 121.223 -0.064 0.000 2.525 508 L HA -0.034 4.307 4.340 0.002 0.000 0.278 508 L C -0.225 176.505 176.870 -0.234 0.000 1.218 508 L CA 0.890 55.442 54.840 -0.479 0.000 0.878 508 L CB -0.092 41.793 42.059 -0.289 0.000 1.127 508 L HN 0.560 nan 8.230 nan 0.000 0.492 509 D N 4.801 125.043 120.400 -0.263 0.000 2.408 509 D HA 0.186 4.827 4.640 0.002 0.000 0.261 509 D C 0.755 176.996 176.300 -0.098 0.000 1.190 509 D CA -0.386 53.550 54.000 -0.107 0.000 0.910 509 D CB 0.733 41.507 40.800 -0.044 0.000 1.097 509 D HN 0.468 nan 8.370 nan 0.000 0.522 510 M N 1.572 121.124 119.600 -0.080 0.000 2.229 510 M HA -0.077 4.404 4.480 0.002 0.000 0.264 510 M C 1.280 177.557 176.300 -0.039 0.000 1.063 510 M CA 0.730 55.994 55.300 -0.060 0.000 1.114 510 M CB -0.669 31.903 32.600 -0.047 0.000 1.387 510 M HN 0.374 nan 8.290 nan 0.000 0.420 511 N N 0.731 119.411 118.700 -0.033 0.000 2.223 511 N HA -0.153 4.588 4.740 0.002 0.000 0.185 511 N C 1.134 176.630 175.510 -0.024 0.000 1.016 511 N CA 1.088 54.123 53.050 -0.025 0.000 0.863 511 N CB -0.400 38.074 38.487 -0.022 0.000 0.983 511 N HN 0.373 nan 8.380 nan 0.000 0.429 512 N N 0.146 118.832 118.700 -0.024 0.000 2.236 512 N HA 0.169 4.910 4.740 0.002 0.000 0.196 512 N C -0.225 175.283 175.510 -0.005 0.000 1.114 512 N CA -0.164 52.877 53.050 -0.015 0.000 0.859 512 N CB 0.333 38.816 38.487 -0.007 0.000 0.982 512 N HN 0.150 nan 8.380 nan 0.000 0.493 513 A N 0.243 123.056 122.820 -0.012 0.000 2.366 513 A HA 0.325 4.646 4.320 0.002 0.000 0.249 513 A C -0.088 177.496 177.584 0.001 0.000 1.084 513 A CA -0.157 51.878 52.037 -0.004 0.000 0.794 513 A CB 0.152 19.141 19.000 -0.018 0.000 1.034 513 A HN 0.207 nan 8.150 nan 0.000 0.491 514 N N 1.590 120.295 118.700 0.009 0.000 2.485 514 N HA 0.403 5.144 4.740 0.002 0.000 0.243 514 N C -2.860 172.653 175.510 0.005 0.000 0.987 514 N CA -1.479 51.576 53.050 0.009 0.000 0.940 514 N CB 1.009 39.506 38.487 0.016 0.000 1.122 514 N HN 0.274 nan 8.380 nan 0.000 0.509 515 P HA 0.003 nan 4.420 nan 0.000 0.265 515 P C 0.438 177.739 177.300 0.002 0.000 1.187 515 P CA 0.149 63.249 63.100 -0.001 0.000 0.766 515 P CB 0.405 32.103 31.700 -0.003 0.000 0.820 516 M N -0.443 119.157 119.600 0.001 0.000 2.703 516 M HA -0.258 4.223 4.480 0.002 0.000 0.186 516 M C 0.255 176.558 176.300 0.004 0.000 0.582 516 M CA 1.370 56.670 55.300 0.001 0.000 0.578 516 M CB -2.107 30.494 32.600 0.001 0.000 2.115 516 M HN 0.518 nan 8.290 nan 0.000 0.611 517 D N -0.567 119.837 120.400 0.006 0.000 3.001 517 D HA 0.257 4.898 4.640 0.002 0.000 0.183 517 D C 0.033 176.342 176.300 0.014 0.000 1.502 517 D CA 1.512 55.518 54.000 0.010 0.000 1.490 517 D CB 0.730 41.537 40.800 0.012 0.000 1.274 517 D HN 0.578 nan 8.370 nan 0.000 0.269 518 C N 0.983 120.295 119.300 0.019 0.000 3.086 518 C HA 0.792 5.253 4.460 0.002 0.000 0.311 518 C C -0.065 174.944 174.990 0.032 0.000 1.260 518 C CA -1.257 57.779 59.018 0.031 0.000 1.426 518 C CB 0.316 28.083 27.740 0.044 0.000 1.826 518 C HN 0.363 nan 8.230 nan 0.000 0.474 519 L N 1.926 123.176 121.223 0.044 0.000 2.469 519 L HA 0.784 5.125 4.340 0.002 0.000 0.253 519 L C 0.694 177.601 176.870 0.062 0.000 1.143 519 L CA -0.035 54.822 54.840 0.028 0.000 0.804 519 L CB 1.155 43.232 42.059 0.031 0.000 1.214 519 L HN 1.094 nan 8.230 nan 0.000 0.476 520 A N 0.256 123.070 122.820 -0.009 0.000 2.539 520 A HA 0.732 5.053 4.320 0.002 0.000 0.296 520 A C -1.936 175.569 177.584 -0.131 0.000 1.073 520 A CA -0.360 51.707 52.037 0.048 0.000 0.700 520 A CB 1.292 20.315 19.000 0.038 0.000 1.296 520 A HN 0.486 nan 8.150 nan 0.000 0.405 521 Y N 0.015 120.406 120.300 0.152 0.000 2.425 521 Y HA 0.682 5.233 4.550 0.001 0.000 0.344 521 Y C 0.254 176.247 175.900 0.154 0.000 0.969 521 Y CA -0.458 57.742 58.100 0.167 0.000 1.052 521 Y CB 2.211 40.809 38.460 0.231 0.000 1.215 521 Y HN 0.791 nan 8.280 nan 0.000 0.451 522 R N 2.804 123.456 120.500 0.253 0.000 2.393 522 R HA 0.587 4.928 4.340 0.002 0.000 0.310 522 R C -2.205 174.269 176.300 0.291 0.000 0.968 522 R CA -0.515 55.706 56.100 0.200 0.000 0.867 522 R CB 0.494 30.862 30.300 0.113 0.000 1.124 522 R HN 0.542 nan 8.270 nan 0.000 0.450 523 F N 4.374 124.373 119.950 0.082 0.000 2.828 523 F HA 0.402 4.930 4.527 0.001 0.000 0.355 523 F C -1.429 174.419 175.800 0.080 0.000 1.200 523 F CA -1.033 56.987 58.000 0.034 0.000 1.062 523 F CB 1.166 40.145 39.000 -0.036 0.000 1.351 523 F HN 0.557 nan 8.300 nan 0.000 0.504 524 D N 5.913 126.083 120.400 -0.385 0.000 2.225 524 D HA 0.529 5.170 4.640 0.002 0.000 0.249 524 D C -0.301 175.627 176.300 -0.620 0.000 1.052 524 D CA 0.154 53.957 54.000 -0.327 0.000 0.909 524 D CB 2.347 43.045 40.800 -0.169 0.000 1.186 524 D HN 0.424 nan 8.370 nan 0.000 0.431 525 I N 0.835 121.172 120.570 -0.389 0.000 2.465 525 I HA 0.261 4.432 4.170 0.002 0.000 0.291 525 I C -0.594 175.428 176.117 -0.158 0.000 1.014 525 I CA -0.937 60.155 61.300 -0.346 0.000 1.093 525 I CB 2.204 40.038 38.000 -0.277 0.000 1.267 525 I HN -0.086 nan 8.210 nan 0.000 0.431 526 V N 6.711 126.555 119.914 -0.115 0.000 2.384 526 V HA 0.465 4.586 4.120 0.002 0.000 0.287 526 V C 0.091 176.180 176.094 -0.009 0.000 1.020 526 V CA -0.557 61.708 62.300 -0.057 0.000 0.850 526 V CB 1.430 33.214 31.823 -0.066 0.000 0.987 526 V HN 0.479 nan 8.190 nan 0.000 0.436 527 L N 3.789 125.020 121.223 0.014 0.000 2.358 527 L HA 0.610 4.951 4.340 0.002 0.000 0.268 527 L C 0.699 177.609 176.870 0.065 0.000 1.032 527 L CA -1.013 53.857 54.840 0.049 0.000 0.805 527 L CB 1.078 43.172 42.059 0.058 0.000 1.253 527 L HN 0.537 nan 8.230 nan 0.000 0.452 528 R N 0.440 120.996 120.500 0.093 0.000 2.583 528 R HA 0.070 4.411 4.340 0.002 0.000 0.274 528 R C 0.329 176.758 176.300 0.214 0.000 0.998 528 R CA 0.040 56.219 56.100 0.131 0.000 1.081 528 R CB 0.046 30.447 30.300 0.167 0.000 0.940 528 R HN 0.820 nan 8.270 nan 0.000 0.413 529 G N 1.646 110.502 108.800 0.093 0.000 2.432 529 G HA2 -0.020 3.941 3.960 0.002 0.000 0.239 529 G HA3 -0.020 3.941 3.960 0.002 0.000 0.239 529 G C -0.620 174.465 174.900 0.308 0.000 1.291 529 G CA -0.324 44.849 45.100 0.120 0.000 0.863 529 G HN 0.568 nan 8.290 nan 0.000 0.560 530 Q N 0.714 120.673 119.800 0.266 0.000 2.333 530 Q HA 0.522 4.863 4.340 0.002 0.000 0.265 530 Q C 0.115 176.001 176.000 -0.190 0.000 0.989 530 Q CA -0.879 54.792 55.803 -0.220 0.000 0.842 530 Q CB 0.978 29.609 28.738 -0.178 0.000 1.262 530 Q HN 0.763 nan 8.270 nan 0.000 0.451 531 R N 0.237 120.555 120.500 -0.303 0.000 2.867 531 R HA 0.774 5.115 4.340 0.002 0.000 0.268 531 R C -1.123 174.988 176.300 -0.314 0.000 1.014 531 R CA -0.928 54.983 56.100 -0.315 0.000 0.946 531 R CB 0.766 30.912 30.300 -0.257 0.000 1.208 531 R HN 0.359 nan 8.270 nan 0.000 0.477 532 K N 0.580 120.814 120.400 -0.277 0.000 2.185 532 K HA 0.279 4.600 4.320 0.002 0.000 0.271 532 K C 0.280 176.705 176.600 -0.292 0.000 1.013 532 K CA -0.129 56.017 56.287 -0.235 0.000 0.943 532 K CB 0.407 32.802 32.500 -0.175 0.000 0.998 532 K HN 0.774 nan 8.250 nan 0.000 0.468 533 T N -0.040 114.377 114.554 -0.229 0.000 2.903 533 T HA 0.434 4.785 4.350 0.002 0.000 0.314 533 T C 0.097 174.682 174.700 -0.192 0.000 1.078 533 T CA 0.334 62.300 62.100 -0.222 0.000 1.114 533 T CB 0.006 68.809 68.868 -0.108 0.000 0.987 533 T HN 1.160 nan 8.240 nan 0.000 0.548 534 H N -1.201 117.842 119.070 -0.045 0.000 3.079 534 H HA 0.406 4.963 4.556 0.001 0.000 0.356 534 H C -0.408 174.948 175.328 0.046 0.000 1.221 534 H CA -2.631 53.350 56.048 -0.111 0.000 1.185 534 H CB -0.381 29.318 29.762 -0.105 0.000 1.882 534 H HN 0.576 nan 8.280 nan 0.000 0.543 535 F N -0.647 119.401 119.950 0.163 0.000 3.056 535 F HA -0.265 4.263 4.527 0.001 0.000 0.266 535 F C 0.634 176.480 175.800 0.076 0.000 0.957 535 F CA 1.349 59.390 58.000 0.069 0.000 0.894 535 F CB -1.487 37.511 39.000 -0.002 0.000 0.832 535 F HN 0.697 nan 8.300 nan 0.000 0.745 536 E N 0.000 120.299 120.200 0.165 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.471 56.400 0.118 0.000 0.976 536 E CB 0.000 29.743 29.700 0.071 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440