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 1ykn_1_F DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 0.000 177.298 177.300 -0.003 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.021 122.796 122.820 -0.005 0.000 2.401 302 A HA 0.622 4.943 4.320 0.001 0.000 0.259 302 A C 0.359 177.945 177.584 0.004 0.000 1.103 302 A CA 0.561 52.597 52.037 -0.002 0.000 0.789 302 A CB -0.078 18.919 19.000 -0.005 0.000 1.035 302 A HN 0.872 nan 8.150 nan 0.000 0.491 303 Q N 1.021 120.825 119.800 0.006 0.000 2.306 303 Q HA 0.514 4.855 4.340 0.001 0.000 0.265 303 Q C -0.689 175.319 176.000 0.013 0.000 1.022 303 Q CA -0.355 55.451 55.803 0.006 0.000 0.853 303 Q CB 1.087 29.824 28.738 -0.002 0.000 1.327 303 Q HN 0.849 nan 8.270 nan 0.000 0.449 304 D N 0.615 121.022 120.400 0.011 0.000 2.517 304 D HA 0.152 4.793 4.640 0.001 0.000 0.220 304 D C 0.237 176.532 176.300 -0.009 0.000 1.158 304 D CA 0.075 54.084 54.000 0.015 0.000 0.992 304 D CB 0.117 40.926 40.800 0.016 0.000 1.058 304 D HN 0.632 nan 8.370 nan 0.000 0.516 305 N N 0.304 118.993 118.700 -0.018 0.000 2.257 305 N HA 0.078 4.819 4.740 0.001 0.000 0.200 305 N C -0.318 175.135 175.510 -0.095 0.000 1.163 305 N CA -0.350 52.669 53.050 -0.052 0.000 0.891 305 N CB 0.585 39.043 38.487 -0.048 0.000 1.067 305 N HN 0.008 nan 8.380 nan 0.000 0.497 306 S N 0.060 115.704 115.700 -0.093 0.000 2.664 306 S HA 0.620 5.091 4.470 0.001 0.000 0.304 306 S C -0.536 173.923 174.600 -0.236 0.000 1.099 306 S CA -0.840 57.220 58.200 -0.233 0.000 1.003 306 S CB 1.715 64.702 63.200 -0.355 0.000 1.092 306 S HN 0.051 nan 8.310 nan 0.000 0.525 307 R N 0.487 120.755 120.500 -0.386 0.000 2.686 307 R HA 0.532 4.873 4.340 0.001 0.000 0.286 307 R C -1.723 174.255 176.300 -0.536 0.000 0.969 307 R CA -0.483 55.456 56.100 -0.268 0.000 0.898 307 R CB 0.999 31.204 30.300 -0.158 0.000 1.183 307 R HN 0.541 nan 8.270 nan 0.000 0.456 308 F N 0.489 120.455 119.950 0.026 0.000 2.469 308 F HA 0.325 4.852 4.527 0.001 0.000 0.332 308 F C 0.713 176.540 175.800 0.045 0.000 1.103 308 F CA -1.027 57.001 58.000 0.046 0.000 0.979 308 F CB 1.531 40.554 39.000 0.038 0.000 1.137 308 F HN 0.013 nan 8.300 nan 0.000 0.463 309 V N 5.234 125.246 119.914 0.164 0.000 2.557 309 V HA -0.086 4.035 4.120 0.001 0.000 0.301 309 V C 0.641 176.794 176.094 0.099 0.000 1.026 309 V CA -0.239 62.112 62.300 0.086 0.000 1.137 309 V CB -0.418 31.404 31.823 -0.001 0.000 0.917 309 V HN 0.351 nan 8.190 nan 0.000 0.484 310 I N 5.544 126.161 120.570 0.079 0.000 2.880 310 I HA 0.021 4.191 4.170 0.001 0.000 0.296 310 I C 1.129 177.291 176.117 0.075 0.000 1.220 310 I CA 0.521 61.868 61.300 0.078 0.000 1.435 310 I CB -0.356 37.681 38.000 0.062 0.000 1.339 310 I HN 0.631 nan 8.210 nan 0.000 0.583 311 R N 3.251 123.807 120.500 0.093 0.000 2.594 311 R HA 0.057 4.398 4.340 0.001 0.000 0.272 311 R C -0.099 176.289 176.300 0.147 0.000 1.074 311 R CA -0.453 55.730 56.100 0.138 0.000 1.105 311 R CB 0.425 30.809 30.300 0.139 0.000 1.008 311 R HN 0.467 nan 8.270 nan 0.000 0.472 312 D N 2.279 122.790 120.400 0.185 0.000 2.441 312 D HA 0.067 4.708 4.640 0.001 0.000 0.221 312 D C 0.424 176.896 176.300 0.286 0.000 1.156 312 D CA -0.116 53.983 54.000 0.164 0.000 0.896 312 D CB 0.595 41.440 40.800 0.075 0.000 1.028 312 D HN 0.358 nan 8.370 nan 0.000 0.509 313 R N 2.330 122.964 120.500 0.223 0.000 2.339 313 R HA 0.052 4.393 4.340 0.001 0.000 0.199 313 R C 0.947 177.363 176.300 0.193 0.000 1.018 313 R CA 0.272 56.505 56.100 0.221 0.000 1.036 313 R CB 0.271 30.654 30.300 0.139 0.000 0.899 313 R HN 0.333 nan 8.270 nan 0.000 0.473 314 N N -0.438 118.374 118.700 0.185 0.000 2.373 314 N HA -0.109 4.632 4.740 0.001 0.000 0.181 314 N C 0.902 176.535 175.510 0.205 0.000 1.082 314 N CA 0.457 53.602 53.050 0.158 0.000 0.885 314 N CB 0.190 38.754 38.487 0.129 0.000 0.977 314 N HN 0.413 nan 8.380 nan 0.000 0.462 315 W N 1.954 123.258 121.300 0.006 0.000 2.539 315 W HA 0.024 4.684 4.660 -0.001 0.000 0.299 315 W C 0.494 176.949 176.519 -0.107 0.000 1.165 315 W CA 0.661 57.964 57.345 -0.070 0.000 1.400 315 W CB -0.359 29.030 29.460 -0.119 0.000 1.123 315 W HN -0.028 nan 8.180 nan 0.000 0.533 316 H N 1.677 120.843 119.070 0.160 0.000 2.822 316 H HA 0.067 4.625 4.556 0.002 0.000 0.373 316 H C -1.731 173.601 175.328 0.006 0.000 1.223 316 H CA -0.383 55.696 56.048 0.052 0.000 1.436 316 H CB -0.316 29.515 29.762 0.115 0.000 1.439 316 H HN -0.080 nan 8.280 nan 0.000 0.618 317 P HA 0.061 nan 4.420 nan 0.000 0.274 317 P C 0.048 177.411 177.300 0.105 0.000 1.231 317 P CA -0.516 62.632 63.100 0.081 0.000 0.790 317 P CB 1.219 32.965 31.700 0.076 0.000 0.951 318 K N 0.954 121.402 120.400 0.081 0.000 2.132 318 K HA 0.261 4.582 4.320 0.001 0.000 0.240 318 K C 1.513 178.157 176.600 0.073 0.000 1.036 318 K CA -0.256 56.076 56.287 0.075 0.000 0.888 318 K CB -0.087 32.448 32.500 0.059 0.000 1.071 318 K HN 0.453 nan 8.250 nan 0.000 0.502 319 A N 0.577 123.431 122.820 0.057 0.000 1.897 319 A HA -0.064 4.256 4.320 0.001 0.000 0.215 319 A C 0.747 178.354 177.584 0.038 0.000 1.181 319 A CA 0.813 52.879 52.037 0.047 0.000 0.620 319 A CB -0.113 18.905 19.000 0.030 0.000 0.821 319 A HN 0.375 nan 8.150 nan 0.000 0.443 320 L N 2.184 123.427 121.223 0.033 0.000 2.259 320 L HA 0.441 4.782 4.340 0.001 0.000 0.288 320 L C -0.239 176.654 176.870 0.039 0.000 1.051 320 L CA 0.516 55.370 54.840 0.023 0.000 0.824 320 L CB 0.561 42.629 42.059 0.014 0.000 1.206 320 L HN 0.224 nan 8.230 nan 0.000 0.429 321 T N 3.177 117.763 114.554 0.054 0.000 3.141 321 T HA 0.397 4.748 4.350 0.001 0.000 0.377 321 T C -1.956 172.794 174.700 0.083 0.000 1.258 321 T CA -1.478 60.672 62.100 0.084 0.000 1.263 321 T CB 0.892 69.840 68.868 0.134 0.000 1.066 321 T HN 0.389 nan 8.240 nan 0.000 0.546 322 P HA -0.118 nan 4.420 nan 0.000 0.217 322 P C 0.895 178.227 177.300 0.053 0.000 1.148 322 P CA 1.102 64.222 63.100 0.032 0.000 0.834 322 P CB 0.173 31.882 31.700 0.015 0.000 0.783 323 D N -2.335 118.110 120.400 0.076 0.000 2.310 323 D HA -0.129 4.512 4.640 0.001 0.000 0.212 323 D C 0.456 176.853 176.300 0.162 0.000 0.965 323 D CA 0.793 54.840 54.000 0.078 0.000 0.879 323 D CB -0.584 40.254 40.800 0.063 0.000 0.921 323 D HN 0.217 nan 8.370 nan 0.000 0.510 324 Y N 2.063 122.395 120.300 0.054 0.000 2.594 324 Y HA 0.202 4.753 4.550 0.001 0.000 0.342 324 Y C 1.036 176.984 175.900 0.079 0.000 1.010 324 Y CA -1.130 57.044 58.100 0.123 0.000 1.270 324 Y CB -0.057 38.492 38.460 0.148 0.000 1.125 324 Y HN -0.262 nan 8.280 nan 0.000 0.513 325 K N 1.836 122.307 120.400 0.119 0.000 2.063 325 K HA -0.144 4.177 4.320 0.001 0.000 0.208 325 K C 1.583 178.105 176.600 -0.131 0.000 1.048 325 K CA 2.117 58.387 56.287 -0.029 0.000 0.928 325 K CB 0.014 32.496 32.500 -0.029 0.000 0.713 325 K HN 0.566 nan 8.250 nan 0.000 0.442 326 T N 0.999 115.426 114.554 -0.212 0.000 2.849 326 T HA -0.158 4.193 4.350 0.001 0.000 0.270 326 T C 2.045 176.511 174.700 -0.391 0.000 1.066 326 T CA 1.662 63.592 62.100 -0.282 0.000 1.130 326 T CB -0.323 68.403 68.868 -0.237 0.000 0.864 326 T HN 0.394 nan 8.240 nan 0.000 0.481 327 S N 1.224 116.578 115.700 -0.577 0.000 2.447 327 S HA -0.014 4.457 4.470 0.001 0.000 0.233 327 S C 1.989 176.498 174.600 -0.151 0.000 1.006 327 S CA 0.421 58.417 58.200 -0.339 0.000 0.957 327 S CB -0.787 62.258 63.200 -0.259 0.000 0.773 327 S HN 0.523 nan 8.310 nan 0.000 0.507 328 I N 2.080 122.579 120.570 -0.119 0.000 2.127 328 I HA -0.163 4.008 4.170 0.001 0.000 0.241 328 I C 2.881 178.966 176.117 -0.053 0.000 1.075 328 I CA 1.555 62.816 61.300 -0.065 0.000 1.334 328 I CB -0.486 37.483 38.000 -0.051 0.000 1.040 328 I HN 0.474 nan 8.210 nan 0.000 0.405 329 A N 0.132 122.917 122.820 -0.058 0.000 2.218 329 A HA 0.108 4.429 4.320 0.001 0.000 0.209 329 A C 1.506 179.066 177.584 -0.040 0.000 1.168 329 A CA 0.235 52.248 52.037 -0.041 0.000 0.804 329 A CB -0.184 18.795 19.000 -0.035 0.000 0.834 329 A HN 0.346 nan 8.150 nan 0.000 0.482 330 R N 0.673 121.139 120.500 -0.057 0.000 2.816 330 R HA 0.224 4.564 4.340 0.001 0.000 0.382 330 R C -0.855 175.424 176.300 -0.034 0.000 1.140 330 R CA 0.277 56.350 56.100 -0.044 0.000 1.050 330 R CB 0.477 30.746 30.300 -0.052 0.000 1.396 330 R HN 0.406 nan 8.270 nan 0.000 0.583 331 S N 0.089 115.774 115.700 -0.026 0.000 2.557 331 S HA 0.545 5.016 4.470 0.001 0.000 0.291 331 S C -2.522 172.076 174.600 -0.004 0.000 1.116 331 S CA -1.650 56.543 58.200 -0.011 0.000 0.992 331 S CB 2.148 65.342 63.200 -0.011 0.000 1.028 331 S HN -0.024 nan 8.310 nan 0.000 0.484 332 P HA 0.345 nan 4.420 nan 0.000 0.271 332 P C 0.094 177.398 177.300 0.006 0.000 1.216 332 P CA -0.511 62.592 63.100 0.004 0.000 0.776 332 P CB 0.689 32.394 31.700 0.008 0.000 0.881 333 R N 0.373 120.876 120.500 0.005 0.000 2.223 333 R HA 0.114 4.454 4.340 0.001 0.000 0.198 333 R C 0.855 177.160 176.300 0.008 0.000 0.984 333 R CA 0.590 56.694 56.100 0.006 0.000 1.018 333 R CB 0.012 30.314 30.300 0.003 0.000 0.945 333 R HN 0.587 nan 8.270 nan 0.000 0.479 334 Q N 0.343 120.148 119.800 0.008 0.000 2.260 334 Q HA 0.407 4.748 4.340 0.001 0.000 0.242 334 Q C -0.267 175.741 176.000 0.013 0.000 0.932 334 Q CA -0.332 55.477 55.803 0.010 0.000 0.891 334 Q CB 1.143 29.886 28.738 0.009 0.000 1.222 334 Q HN 0.055 nan 8.270 nan 0.000 0.453 335 A N 2.117 124.946 122.820 0.014 0.000 2.445 335 A HA 0.245 4.566 4.320 0.001 0.000 0.242 335 A C 0.182 177.776 177.584 0.017 0.000 1.075 335 A CA -0.357 51.691 52.037 0.017 0.000 0.777 335 A CB 0.033 19.044 19.000 0.018 0.000 1.013 335 A HN 0.680 nan 8.150 nan 0.000 0.493 336 L N 1.743 122.978 121.223 0.019 0.000 2.483 336 L HA 0.112 4.452 4.340 0.001 0.000 0.276 336 L C -0.083 176.798 176.870 0.019 0.000 1.213 336 L CA -0.319 54.532 54.840 0.018 0.000 0.843 336 L CB 0.523 42.594 42.059 0.021 0.000 1.107 336 L HN 0.415 nan 8.230 nan 0.000 0.487 337 V N 2.699 122.624 119.914 0.017 0.000 2.368 337 V HA 0.083 4.204 4.120 0.001 0.000 0.266 337 V C 0.468 176.574 176.094 0.020 0.000 1.045 337 V CA -0.211 62.100 62.300 0.018 0.000 0.899 337 V CB 1.076 32.908 31.823 0.016 0.000 1.006 337 V HN 0.791 nan 8.190 nan 0.000 0.470 338 S N 6.703 122.416 115.700 0.023 0.000 2.549 338 S HA 0.552 5.023 4.470 0.001 0.000 0.283 338 S C -0.054 174.562 174.600 0.026 0.000 1.320 338 S CA -0.190 58.026 58.200 0.026 0.000 1.058 338 S CB 0.317 63.534 63.200 0.029 0.000 0.882 338 S HN 0.688 nan 8.310 nan 0.000 0.498 339 I N 0.045 120.632 120.570 0.029 0.000 2.865 339 I HA 0.685 4.856 4.170 0.001 0.000 0.302 339 I C -2.621 173.516 176.117 0.035 0.000 1.140 339 I CA -2.675 58.642 61.300 0.028 0.000 1.021 339 I CB 1.345 39.359 38.000 0.025 0.000 1.233 339 I HN 0.333 nan 8.210 nan 0.000 0.427 340 P HA 0.256 nan 4.420 nan 0.000 0.274 340 P C -1.239 176.089 177.300 0.046 0.000 1.246 340 P CA -0.261 62.864 63.100 0.041 0.000 0.795 340 P CB 0.544 32.266 31.700 0.037 0.000 1.006 341 Q N 0.294 120.128 119.800 0.057 0.000 2.286 341 Q HA 0.398 4.739 4.340 0.001 0.000 0.257 341 Q C 0.314 176.349 176.000 0.059 0.000 0.941 341 Q CA -0.219 55.627 55.803 0.071 0.000 0.912 341 Q CB 0.888 29.691 28.738 0.109 0.000 1.192 341 Q HN 0.587 nan 8.270 nan 0.000 0.410 342 S N 1.388 117.121 115.700 0.053 0.000 2.806 342 S HA 0.396 4.867 4.470 0.001 0.000 0.315 342 S C 0.792 175.421 174.600 0.047 0.000 1.127 342 S CA -0.896 57.329 58.200 0.042 0.000 0.918 342 S CB 0.490 63.708 63.200 0.031 0.000 1.240 342 S HN 0.772 nan 8.310 nan 0.000 0.552 343 I N 1.004 121.596 120.570 0.036 0.000 2.423 343 I HA -0.163 4.008 4.170 0.001 0.000 0.254 343 I C 1.931 178.066 176.117 0.031 0.000 1.151 343 I CA 1.345 62.666 61.300 0.036 0.000 1.421 343 I CB -0.343 37.670 38.000 0.023 0.000 1.079 343 I HN 0.713 nan 8.210 nan 0.000 0.431 344 S N 0.465 116.180 115.700 0.025 0.000 2.402 344 S HA -0.162 4.309 4.470 0.001 0.000 0.229 344 S C 1.609 176.217 174.600 0.015 0.000 1.021 344 S CA 1.438 59.648 58.200 0.016 0.000 0.974 344 S CB -0.089 63.120 63.200 0.014 0.000 0.800 344 S HN 0.522 nan 8.310 nan 0.000 0.484 345 E N 0.029 120.244 120.200 0.026 0.000 2.364 345 E HA 0.040 4.391 4.350 0.001 0.000 0.196 345 E C 1.926 178.539 176.600 0.023 0.000 0.990 345 E CA 0.838 57.248 56.400 0.016 0.000 0.886 345 E CB 0.074 29.793 29.700 0.032 0.000 0.866 345 E HN 0.575 nan 8.360 nan 0.000 0.493 346 T N -2.016 112.592 114.554 0.090 0.000 3.086 346 T HA 0.095 4.446 4.350 0.001 0.000 0.250 346 T C 0.860 175.657 174.700 0.161 0.000 1.074 346 T CA 0.158 62.387 62.100 0.215 0.000 0.988 346 T CB -0.223 68.820 68.868 0.292 0.000 0.988 346 T HN 0.093 nan 8.240 nan 0.000 0.530 347 T N -1.752 112.835 114.554 0.055 0.000 2.927 347 T HA 0.821 5.172 4.350 0.001 0.000 0.286 347 T C 0.064 174.753 174.700 -0.019 0.000 1.040 347 T CA -0.476 61.642 62.100 0.030 0.000 1.010 347 T CB 1.918 70.797 68.868 0.019 0.000 1.177 347 T HN 0.512 nan 8.240 nan 0.000 0.546 348 G N 0.159 108.939 108.800 -0.033 0.000 2.495 348 G HA2 0.642 4.603 3.960 0.001 0.000 0.294 348 G HA3 0.642 4.603 3.960 0.001 0.000 0.294 348 G C -3.131 171.702 174.900 -0.112 0.000 1.397 348 G CA -1.094 43.972 45.100 -0.057 0.000 0.790 348 G HN 0.795 nan 8.290 nan 0.000 0.486 349 P HA 0.283 nan 4.420 nan 0.000 0.275 349 P C -1.121 175.848 177.300 -0.551 0.000 1.228 349 P CA -0.456 62.382 63.100 -0.437 0.000 0.786 349 P CB 1.235 32.557 31.700 -0.629 0.000 0.927 350 N N 1.721 120.071 118.700 -0.583 0.000 2.407 350 N HA 0.205 4.946 4.740 0.001 0.000 0.277 350 N C -0.903 174.286 175.510 -0.535 0.000 0.995 350 N CA -0.534 52.280 53.050 -0.393 0.000 0.903 350 N CB 0.472 38.836 38.487 -0.205 0.000 1.218 350 N HN 0.190 nan 8.380 nan 0.000 0.487 351 F N 1.527 121.483 119.950 0.010 0.000 2.668 351 F HA 0.236 4.763 4.527 0.001 0.000 0.297 351 F C 1.984 177.819 175.800 0.058 0.000 1.124 351 F CA -0.357 57.668 58.000 0.042 0.000 1.353 351 F CB 0.382 39.451 39.000 0.115 0.000 0.992 351 F HN 0.410 nan 8.300 nan 0.000 0.524 352 S N -0.556 115.148 115.700 0.008 0.000 2.370 352 S HA -0.242 4.229 4.470 0.001 0.000 0.226 352 S C 1.269 175.824 174.600 -0.076 0.000 1.033 352 S CA 1.570 59.715 58.200 -0.091 0.000 1.011 352 S CB -0.448 62.540 63.200 -0.353 0.000 0.852 352 S HN 0.587 nan 8.310 nan 0.000 0.457 353 H N -0.422 118.733 119.070 0.142 0.000 2.524 353 H HA 0.349 4.906 4.556 0.002 0.000 0.280 353 H C -0.048 175.338 175.328 0.097 0.000 1.018 353 H CA -0.649 55.463 56.048 0.107 0.000 1.165 353 H CB 0.041 29.837 29.762 0.057 0.000 1.411 353 H HN 0.152 nan 8.280 nan 0.000 0.569 354 L N 1.659 122.984 121.223 0.170 0.000 2.453 354 L HA 0.201 4.542 4.340 0.001 0.000 0.272 354 L C 0.917 177.716 176.870 -0.118 0.000 1.182 354 L CA 0.055 54.873 54.840 -0.037 0.000 0.858 354 L CB 0.613 42.534 42.059 -0.231 0.000 1.120 354 L HN 0.202 nan 8.230 nan 0.000 0.474 355 G N 5.116 113.836 108.800 -0.133 0.000 2.444 355 G HA2 0.293 4.254 3.960 0.001 0.000 0.303 355 G HA3 0.293 4.254 3.960 0.001 0.000 0.303 355 G C -0.602 174.230 174.900 -0.113 0.000 1.032 355 G CA -0.402 44.671 45.100 -0.045 0.000 1.137 355 G HN 0.460 nan 8.290 nan 0.000 0.430 356 F N 1.757 121.727 119.950 0.034 0.000 2.412 356 F HA 0.432 4.960 4.527 0.002 0.000 0.348 356 F C 1.382 177.193 175.800 0.018 0.000 1.102 356 F CA -0.287 57.729 58.000 0.027 0.000 1.196 356 F CB 1.389 40.402 39.000 0.022 0.000 1.144 356 F HN 0.504 nan 8.300 nan 0.000 0.541 357 G N 1.005 109.908 108.800 0.172 0.000 2.527 357 G HA2 0.349 4.310 3.960 0.001 0.000 0.248 357 G HA3 0.349 4.310 3.960 0.001 0.000 0.248 357 G C 0.776 175.729 174.900 0.088 0.000 1.231 357 G CA -0.143 45.019 45.100 0.102 0.000 0.838 357 G HN 0.933 nan 8.290 nan 0.000 0.570 358 A N 0.588 123.383 122.820 -0.041 0.000 2.019 358 A HA -0.063 4.258 4.320 0.001 0.000 0.219 358 A C 1.577 178.993 177.584 -0.279 0.000 1.164 358 A CA 1.242 53.168 52.037 -0.185 0.000 0.644 358 A CB -0.287 18.505 19.000 -0.347 0.000 0.805 358 A HN 0.685 nan 8.150 nan 0.000 0.449 359 H N -0.802 118.380 119.070 0.186 0.000 2.505 359 H HA 0.104 4.660 4.556 0.001 0.000 0.286 359 H C 0.282 175.724 175.328 0.190 0.000 1.072 359 H CA 0.009 56.152 56.048 0.157 0.000 1.141 359 H CB 0.121 29.931 29.762 0.079 0.000 1.550 359 H HN 0.418 nan 8.280 nan 0.000 0.547 360 D N 0.360 120.951 120.400 0.318 0.000 2.265 360 D HA -0.143 4.497 4.640 0.001 0.000 0.208 360 D C 1.609 178.149 176.300 0.400 0.000 0.977 360 D CA 1.137 55.332 54.000 0.325 0.000 0.871 360 D CB -0.194 40.821 40.800 0.358 0.000 0.925 360 D HN 0.776 nan 8.370 nan 0.000 0.485 361 H N -2.325 116.891 119.070 0.244 0.000 2.529 361 H HA 0.290 4.847 4.556 0.001 0.000 0.277 361 H C -0.361 175.181 175.328 0.357 0.000 1.004 361 H CA -0.459 55.785 56.048 0.327 0.000 1.167 361 H CB 0.388 30.184 29.762 0.056 0.000 1.445 361 H HN -0.217 nan 8.280 nan 0.000 0.554 362 D N 0.907 121.280 120.400 -0.045 0.000 2.421 362 D HA 0.094 4.735 4.640 0.001 0.000 0.254 362 D C 0.332 176.674 176.300 0.069 0.000 1.238 362 D CA -0.594 53.359 54.000 -0.078 0.000 0.919 362 D CB 1.363 42.036 40.800 -0.212 0.000 1.152 362 D HN 0.186 nan 8.370 nan 0.000 0.552 363 L N 3.165 124.459 121.223 0.119 0.000 2.313 363 L HA 0.020 4.361 4.340 0.001 0.000 0.214 363 L C 2.041 179.004 176.870 0.156 0.000 1.119 363 L CA 0.602 55.508 54.840 0.111 0.000 0.809 363 L CB -0.153 41.985 42.059 0.131 0.000 0.933 363 L HN 0.445 nan 8.230 nan 0.000 0.449 364 L N -1.299 120.018 121.223 0.157 0.000 2.275 364 L HA -0.094 4.247 4.340 0.001 0.000 0.215 364 L C 1.868 178.782 176.870 0.074 0.000 1.119 364 L CA 1.656 56.581 54.840 0.142 0.000 0.790 364 L CB -0.378 41.735 42.059 0.090 0.000 0.919 364 L HN 0.210 nan 8.230 nan 0.000 0.443 365 L N -1.270 119.963 121.223 0.016 0.000 2.717 365 L HA 0.122 4.463 4.340 0.001 0.000 0.239 365 L C 1.535 178.382 176.870 -0.038 0.000 1.086 365 L CA 0.101 54.891 54.840 -0.083 0.000 0.897 365 L CB -0.170 41.686 42.059 -0.338 0.000 1.214 365 L HN 0.285 nan 8.230 nan 0.000 0.508 366 N N 0.014 118.753 118.700 0.065 0.000 2.521 366 N HA -0.159 4.582 4.740 0.001 0.000 0.188 366 N C 1.215 176.803 175.510 0.131 0.000 1.146 366 N CA 0.796 53.917 53.050 0.118 0.000 0.893 366 N CB -0.115 38.467 38.487 0.158 0.000 0.975 366 N HN 0.267 nan 8.380 nan 0.000 0.451 367 F N 1.379 121.300 119.950 -0.048 0.000 2.389 367 F HA 0.297 4.825 4.527 0.002 0.000 0.275 367 F C 0.342 176.126 175.800 -0.027 0.000 1.009 367 F CA 0.089 58.054 58.000 -0.059 0.000 1.187 367 F CB -0.450 38.488 39.000 -0.103 0.000 1.139 367 F HN 0.150 nan 8.300 nan 0.000 0.613 368 N N 1.898 120.648 118.700 0.085 0.000 2.565 368 N HA -0.260 4.481 4.740 0.001 0.000 0.301 368 N C -0.829 174.628 175.510 -0.088 0.000 1.368 368 N CA 0.759 53.814 53.050 0.009 0.000 0.669 368 N CB -0.343 38.142 38.487 -0.004 0.000 1.026 368 N HN 0.523 nan 8.380 nan 0.000 0.500 369 N N 2.378 121.060 118.700 -0.030 0.000 2.238 369 N HA 0.203 4.944 4.740 0.001 0.000 0.235 369 N C 1.023 176.529 175.510 -0.007 0.000 1.209 369 N CA 0.659 53.681 53.050 -0.047 0.000 0.879 369 N CB 1.115 39.573 38.487 -0.049 0.000 1.136 369 N HN 0.796 nan 8.380 nan 0.000 0.517 370 G N -0.950 107.852 108.800 0.004 0.000 3.468 370 G HA2 0.054 4.015 3.960 0.001 0.000 0.219 370 G HA3 0.054 4.015 3.960 0.001 0.000 0.219 370 G C 0.286 175.196 174.900 0.016 0.000 0.968 370 G CA 0.042 45.147 45.100 0.009 0.000 0.851 370 G HN 0.580 nan 8.290 nan 0.000 0.524 371 G N -0.647 108.171 108.800 0.031 0.000 2.500 371 G HA2 0.581 4.542 3.960 0.001 0.000 0.299 371 G HA3 0.581 4.542 3.960 0.001 0.000 0.299 371 G C -1.884 173.047 174.900 0.053 0.000 1.242 371 G CA -0.566 44.554 45.100 0.034 0.000 0.859 371 G HN 0.570 nan 8.290 nan 0.000 0.481 372 L N 1.608 122.860 121.223 0.049 0.000 2.357 372 L HA 0.559 4.900 4.340 0.001 0.000 0.273 372 L C -1.940 174.974 176.870 0.073 0.000 1.080 372 L CA -2.016 52.860 54.840 0.060 0.000 0.803 372 L CB 0.716 42.798 42.059 0.038 0.000 1.174 372 L HN 0.205 nan 8.230 nan 0.000 0.443 373 P HA 0.303 nan 4.420 nan 0.000 0.274 373 P C -0.358 176.941 177.300 -0.001 0.000 1.231 373 P CA -0.226 62.922 63.100 0.080 0.000 0.790 373 P CB 0.666 32.431 31.700 0.108 0.000 0.951 374 I N 1.349 121.897 120.570 -0.036 0.000 2.472 374 I HA 0.584 4.755 4.170 0.001 0.000 0.290 374 I C 0.990 177.040 176.117 -0.112 0.000 1.016 374 I CA 0.721 61.989 61.300 -0.053 0.000 1.348 374 I CB 0.616 38.594 38.000 -0.037 0.000 1.417 374 I HN 0.555 nan 8.210 nan 0.000 0.521 375 G N 4.360 113.103 108.800 -0.094 0.000 2.347 375 G HA2 -0.030 3.931 3.960 0.001 0.000 0.477 375 G HA3 -0.030 3.931 3.960 0.001 0.000 0.477 375 G C -1.343 173.501 174.900 -0.093 0.000 1.349 375 G CA -1.022 44.005 45.100 -0.122 0.000 1.000 375 G HN 0.568 nan 8.290 nan 0.000 0.605 376 E N 0.794 120.935 120.200 -0.099 0.000 2.265 376 E HA 0.312 4.663 4.350 0.001 0.000 0.272 376 E C 0.499 177.079 176.600 -0.035 0.000 1.067 376 E CA -0.099 56.265 56.400 -0.060 0.000 0.900 376 E CB 0.671 30.330 29.700 -0.068 0.000 1.017 376 E HN 0.420 nan 8.360 nan 0.000 0.431 377 R N 3.364 123.863 120.500 -0.001 0.000 2.449 377 R HA 0.297 4.638 4.340 0.001 0.000 0.296 377 R C 0.209 176.553 176.300 0.073 0.000 1.047 377 R CA 0.199 56.317 56.100 0.031 0.000 1.018 377 R CB -0.060 30.259 30.300 0.033 0.000 0.962 377 R HN 0.541 nan 8.270 nan 0.000 0.428 378 I N -1.027 119.611 120.570 0.113 0.000 2.913 378 I HA 0.475 4.646 4.170 0.001 0.000 0.302 378 I C -0.752 175.491 176.117 0.209 0.000 1.246 378 I CA -1.215 60.195 61.300 0.183 0.000 1.010 378 I CB 1.956 40.125 38.000 0.282 0.000 1.259 378 I HN 0.390 nan 8.210 nan 0.000 0.434 379 I N 4.316 125.015 120.570 0.216 0.000 2.353 379 I HA 0.424 4.595 4.170 0.001 0.000 0.293 379 I C -0.604 175.701 176.117 0.313 0.000 0.992 379 I CA -0.953 60.483 61.300 0.227 0.000 1.268 379 I CB 1.853 39.941 38.000 0.147 0.000 1.387 379 I HN 0.309 nan 8.210 nan 0.000 0.478 380 V N 6.487 126.630 119.914 0.382 0.000 2.357 380 V HA 0.749 4.870 4.120 0.001 0.000 0.284 380 V C 0.120 176.437 176.094 0.372 0.000 1.018 380 V CA -0.236 62.333 62.300 0.449 0.000 0.841 380 V CB 1.194 33.354 31.823 0.561 0.000 0.991 380 V HN 0.870 nan 8.190 nan 0.000 0.437 381 A N 3.746 126.644 122.820 0.130 0.000 2.532 381 A HA 1.090 5.411 4.320 0.001 0.000 0.290 381 A C -0.007 177.367 177.584 -0.350 0.000 1.143 381 A CA -0.111 51.774 52.037 -0.253 0.000 0.728 381 A CB 2.210 21.128 19.000 -0.136 0.000 1.317 381 A HN 1.488 nan 8.150 nan 0.000 0.414 382 G N -0.616 107.799 108.800 -0.643 0.000 2.317 382 G HA2 0.515 4.476 3.960 0.001 0.000 0.293 382 G HA3 0.515 4.476 3.960 0.001 0.000 0.293 382 G C -1.553 173.287 174.900 -0.099 0.000 1.287 382 G CA -0.546 44.423 45.100 -0.217 0.000 0.850 382 G HN 0.818 nan 8.290 nan 0.000 0.515 383 R N -0.877 119.638 120.500 0.025 0.000 2.744 383 R HA 0.689 5.030 4.340 0.001 0.000 0.279 383 R C -1.318 174.982 176.300 0.000 0.000 0.977 383 R CA -0.627 55.412 56.100 -0.102 0.000 0.906 383 R CB 2.313 32.417 30.300 -0.326 0.000 1.197 383 R HN 0.439 nan 8.270 nan 0.000 0.463 384 V N 4.983 124.894 119.914 -0.005 0.000 2.347 384 V HA 0.370 4.491 4.120 0.001 0.000 0.280 384 V C 0.173 176.238 176.094 -0.049 0.000 1.021 384 V CA -0.570 61.727 62.300 -0.006 0.000 0.847 384 V CB 1.045 32.889 31.823 0.035 0.000 0.990 384 V HN 0.589 nan 8.190 nan 0.000 0.444 385 V N 1.475 121.361 119.914 -0.046 0.000 3.158 385 V HA 0.860 4.981 4.120 0.001 0.000 0.315 385 V C -0.553 175.543 176.094 0.004 0.000 1.148 385 V CA -0.810 61.473 62.300 -0.028 0.000 1.042 385 V CB 2.232 34.031 31.823 -0.039 0.000 1.101 385 V HN 0.778 nan 8.190 nan 0.000 0.448 386 D N -0.063 120.358 120.400 0.035 0.000 2.487 386 D HA 0.276 4.917 4.640 0.001 0.000 0.262 386 D C 0.611 176.915 176.300 0.007 0.000 1.130 386 D CA -0.610 53.426 54.000 0.060 0.000 1.038 386 D CB 1.312 42.193 40.800 0.133 0.000 1.142 386 D HN 0.605 nan 8.370 nan 0.000 0.575 387 Q N -1.179 118.587 119.800 -0.056 0.000 2.500 387 Q HA -0.104 4.236 4.340 0.001 0.000 0.213 387 Q C 0.621 176.471 176.000 -0.249 0.000 0.974 387 Q CA 0.983 56.674 55.803 -0.187 0.000 0.918 387 Q CB -0.259 28.304 28.738 -0.293 0.000 0.980 387 Q HN 0.525 nan 8.270 nan 0.000 0.505 388 Y N -1.044 119.245 120.300 -0.020 0.000 2.466 388 Y HA 0.190 4.741 4.550 0.002 0.000 0.272 388 Y C 1.479 177.365 175.900 -0.024 0.000 1.169 388 Y CA 0.288 58.374 58.100 -0.024 0.000 1.285 388 Y CB 0.951 39.397 38.460 -0.024 0.000 1.078 388 Y HN 0.171 nan 8.280 nan 0.000 0.523 389 G N 0.962 109.807 108.800 0.075 0.000 2.131 389 G HA2 -0.305 3.656 3.960 0.001 0.000 0.223 389 G HA3 -0.305 3.656 3.960 0.001 0.000 0.223 389 G C 0.082 175.003 174.900 0.035 0.000 0.990 389 G CA -0.071 45.050 45.100 0.036 0.000 0.671 389 G HN 0.314 nan 8.290 nan 0.000 0.521 390 K N 1.239 121.671 120.400 0.054 0.000 2.234 390 K HA 0.558 4.879 4.320 0.001 0.000 0.277 390 K C -2.207 174.399 176.600 0.009 0.000 1.038 390 K CA -2.237 54.070 56.287 0.033 0.000 0.888 390 K CB 1.420 33.952 32.500 0.054 0.000 1.091 390 K HN 0.006 nan 8.250 nan 0.000 0.467 391 P HA -0.084 nan 4.420 nan 0.000 0.266 391 P C -0.962 176.328 177.300 -0.016 0.000 1.193 391 P CA -0.284 62.784 63.100 -0.054 0.000 0.770 391 P CB 0.591 32.246 31.700 -0.075 0.000 0.836 392 V N 4.887 124.792 119.914 -0.015 0.000 2.275 392 V HA 0.272 4.393 4.120 0.001 0.000 0.272 392 V C -1.804 174.299 176.094 0.014 0.000 1.028 392 V CA -1.658 60.654 62.300 0.020 0.000 0.810 392 V CB 0.979 32.826 31.823 0.040 0.000 1.043 392 V HN 0.590 nan 8.190 nan 0.000 0.453 393 P HA 0.283 nan 4.420 nan 0.000 0.279 393 P C -0.137 177.181 177.300 0.029 0.000 1.252 393 P CA -0.290 62.818 63.100 0.014 0.000 0.811 393 P CB 0.580 32.285 31.700 0.009 0.000 1.035 394 N N -2.590 116.126 118.700 0.027 0.000 2.740 394 N HA -0.140 4.601 4.740 0.001 0.000 0.248 394 N C -0.270 175.290 175.510 0.084 0.000 1.062 394 N CA 0.856 53.929 53.050 0.038 0.000 0.704 394 N CB -1.594 36.906 38.487 0.022 0.000 0.968 394 N HN 0.488 nan 8.380 nan 0.000 0.547 395 T N -0.049 114.561 114.554 0.094 0.000 2.950 395 T HA 0.633 4.984 4.350 0.001 0.000 0.288 395 T C -0.789 174.010 174.700 0.164 0.000 1.035 395 T CA -0.741 61.446 62.100 0.146 0.000 1.028 395 T CB 1.189 70.124 68.868 0.112 0.000 1.109 395 T HN 0.208 nan 8.240 nan 0.000 0.514 396 L N 4.195 125.551 121.223 0.222 0.000 2.265 396 L HA 0.640 4.981 4.340 0.001 0.000 0.288 396 L C -1.066 175.868 176.870 0.106 0.000 1.058 396 L CA -0.181 54.751 54.840 0.152 0.000 0.809 396 L CB 0.817 42.888 42.059 0.019 0.000 1.179 396 L HN 0.360 nan 8.230 nan 0.000 0.429 397 V N 5.269 125.254 119.914 0.118 0.000 2.357 397 V HA 0.478 4.599 4.120 0.001 0.000 0.284 397 V C -0.101 176.102 176.094 0.183 0.000 1.018 397 V CA -0.629 61.757 62.300 0.144 0.000 0.841 397 V CB 1.119 32.998 31.823 0.095 0.000 0.991 397 V HN 0.783 nan 8.190 nan 0.000 0.437 398 E N 4.755 125.007 120.200 0.086 0.000 2.221 398 E HA 0.850 5.200 4.350 0.001 0.000 0.268 398 E C -0.752 175.742 176.600 -0.178 0.000 0.933 398 E CA -0.890 55.541 56.400 0.052 0.000 0.809 398 E CB 2.388 32.144 29.700 0.092 0.000 1.190 398 E HN 0.733 nan 8.360 nan 0.000 0.406 399 M N 0.018 119.449 119.600 -0.281 0.000 2.520 399 M HA 0.725 5.205 4.480 0.001 0.000 0.283 399 M C -1.872 174.379 176.300 -0.083 0.000 1.237 399 M CA -0.706 54.262 55.300 -0.553 0.000 0.885 399 M CB 1.221 32.987 32.600 -1.390 0.000 1.727 399 M HN 0.591 nan 8.290 nan 0.000 0.468 400 W N 0.144 121.283 121.300 -0.269 0.000 3.074 400 W HA 0.866 5.528 4.660 0.002 0.000 0.332 400 W C -1.858 174.625 176.519 -0.060 0.000 1.253 400 W CA -0.531 56.712 57.345 -0.170 0.000 1.180 400 W CB 0.922 30.294 29.460 -0.147 0.000 1.445 400 W HN 1.150 nan 8.180 nan 0.000 0.573 401 Q N 0.998 120.851 119.800 0.088 0.000 2.804 401 Q HA 0.725 5.066 4.340 0.001 0.000 0.302 401 Q C -1.128 174.943 176.000 0.118 0.000 0.885 401 Q CA -1.201 54.610 55.803 0.013 0.000 0.759 401 Q CB 1.391 30.124 28.738 -0.008 0.000 1.465 401 Q HN 0.913 nan 8.270 nan 0.000 0.432 402 A N 1.114 123.968 122.820 0.057 0.000 2.267 402 A HA 0.528 4.849 4.320 0.001 0.000 0.271 402 A C -0.098 177.558 177.584 0.121 0.000 1.131 402 A CA 0.161 52.244 52.037 0.078 0.000 0.818 402 A CB -0.088 18.939 19.000 0.045 0.000 1.118 402 A HN 0.824 nan 8.150 nan 0.000 0.501 403 N N -1.350 117.369 118.700 0.032 0.000 2.495 403 N HA 0.424 5.165 4.740 0.001 0.000 0.294 403 N C 0.740 176.112 175.510 -0.229 0.000 1.276 403 N CA 0.143 53.043 53.050 -0.250 0.000 0.973 403 N CB 0.344 38.783 38.487 -0.081 0.000 1.143 403 N HN 0.597 nan 8.380 nan 0.000 0.589 404 A N -1.610 121.037 122.820 -0.287 0.000 2.125 404 A HA 0.114 4.435 4.320 0.001 0.000 0.219 404 A C 1.502 179.055 177.584 -0.051 0.000 1.156 404 A CA 1.417 53.348 52.037 -0.176 0.000 0.671 404 A CB -1.262 17.630 19.000 -0.180 0.000 0.794 404 A HN 0.820 nan 8.150 nan 0.000 0.459 405 G N -2.408 106.397 108.800 0.008 0.000 3.575 405 G HA2 0.412 4.373 3.960 0.001 0.000 0.273 405 G HA3 0.412 4.373 3.960 0.001 0.000 0.273 405 G C 0.980 176.041 174.900 0.268 0.000 1.053 405 G CA 0.378 45.545 45.100 0.112 0.000 0.803 405 G HN 1.457 nan 8.290 nan 0.000 0.528 406 G N 0.059 108.987 108.800 0.214 0.000 2.153 406 G HA2 -0.287 3.673 3.960 0.001 0.000 0.252 406 G HA3 -0.287 3.673 3.960 0.001 0.000 0.252 406 G C 0.441 175.454 174.900 0.188 0.000 0.994 406 G CA 0.411 45.696 45.100 0.309 0.000 0.698 406 G HN 0.730 nan 8.290 nan 0.000 0.521 407 R N 0.933 121.521 120.500 0.147 0.000 2.349 407 R HA 0.623 4.964 4.340 0.001 0.000 0.299 407 R C 0.071 176.373 176.300 0.004 0.000 1.027 407 R CA -0.402 55.750 56.100 0.086 0.000 0.958 407 R CB 0.497 30.837 30.300 0.067 0.000 1.047 407 R HN 0.415 nan 8.270 nan 0.000 0.468 408 E N 2.512 122.682 120.200 -0.049 0.000 2.191 408 E HA 0.272 4.623 4.350 0.001 0.000 0.274 408 E C -0.655 175.952 176.600 0.013 0.000 0.948 408 E CA -0.899 55.488 56.400 -0.022 0.000 0.802 408 E CB 1.679 31.341 29.700 -0.064 0.000 1.137 408 E HN 0.334 nan 8.360 nan 0.000 0.397 409 R N 3.370 123.870 120.500 -0.000 0.000 2.893 409 R HA 0.038 4.379 4.340 0.001 0.000 0.243 409 R C -0.924 175.398 176.300 0.037 0.000 1.481 409 R CA 0.150 56.235 56.100 -0.024 0.000 1.250 409 R CB -0.296 29.921 30.300 -0.139 0.000 1.213 409 R HN 0.457 nan 8.270 nan 0.000 0.609 410 H N 1.715 120.755 119.070 -0.051 0.000 2.954 410 H HA 0.123 4.680 4.556 0.002 0.000 0.361 410 H C -0.060 175.251 175.328 -0.028 0.000 1.122 410 H CA -0.631 55.390 56.048 -0.045 0.000 1.217 410 H CB 1.643 31.374 29.762 -0.052 0.000 1.776 410 H HN 0.196 nan 8.280 nan 0.000 0.533 411 K N 2.106 122.547 120.400 0.068 0.000 2.113 411 K HA -0.122 4.199 4.320 0.001 0.000 0.208 411 K C 1.328 178.038 176.600 0.183 0.000 1.047 411 K CA 1.945 58.291 56.287 0.100 0.000 0.928 411 K CB -0.034 32.473 32.500 0.011 0.000 0.716 411 K HN 0.581 nan 8.250 nan 0.000 0.446 412 N N 0.382 119.296 118.700 0.356 0.000 2.515 412 N HA -0.090 4.651 4.740 0.001 0.000 0.185 412 N C -0.267 175.280 175.510 0.062 0.000 1.109 412 N CA -0.048 53.088 53.050 0.143 0.000 0.903 412 N CB 0.117 38.636 38.487 0.055 0.000 0.969 412 N HN 0.124 nan 8.380 nan 0.000 0.450 413 D N 1.046 121.493 120.400 0.078 0.000 2.352 413 D HA 0.076 4.717 4.640 0.001 0.000 0.245 413 D C 0.295 176.628 176.300 0.056 0.000 1.224 413 D CA -0.116 53.900 54.000 0.026 0.000 0.879 413 D CB 0.499 41.290 40.800 -0.016 0.000 1.057 413 D HN -0.058 nan 8.370 nan 0.000 0.491 414 R N 3.339 123.879 120.500 0.067 0.000 2.509 414 R HA 0.038 4.379 4.340 0.001 0.000 0.300 414 R C -0.071 176.296 176.300 0.111 0.000 0.985 414 R CA -0.674 55.469 56.100 0.071 0.000 1.092 414 R CB -0.961 29.372 30.300 0.056 0.000 1.237 414 R HN 0.444 nan 8.270 nan 0.000 0.546 415 Y N 3.005 123.298 120.300 -0.011 0.000 2.702 415 Y HA -0.104 4.447 4.550 0.002 0.000 0.336 415 Y C 1.641 177.550 175.900 0.014 0.000 1.235 415 Y CA -0.375 57.724 58.100 -0.001 0.000 1.492 415 Y CB 0.763 39.218 38.460 -0.009 0.000 1.308 415 Y HN 0.105 nan 8.280 nan 0.000 0.589 416 L N 3.232 124.208 121.223 -0.410 0.000 2.622 416 L HA 0.331 4.671 4.340 0.001 0.000 0.233 416 L C 0.594 177.193 176.870 -0.451 0.000 1.156 416 L CA 0.461 55.089 54.840 -0.355 0.000 0.866 416 L CB -1.089 40.853 42.059 -0.194 0.000 0.980 416 L HN 0.618 nan 8.230 nan 0.000 0.448 417 A N 2.536 124.924 122.820 -0.720 0.000 2.362 417 A HA 0.559 4.880 4.320 0.001 0.000 0.276 417 A C -2.051 175.441 177.584 -0.154 0.000 1.153 417 A CA -1.353 50.474 52.037 -0.349 0.000 0.813 417 A CB -0.272 18.589 19.000 -0.231 0.000 1.081 417 A HN 0.201 nan 8.150 nan 0.000 0.507 418 P HA 0.106 nan 4.420 nan 0.000 0.269 418 P C -0.230 177.060 177.300 -0.015 0.000 1.215 418 P CA -0.057 63.017 63.100 -0.043 0.000 0.780 418 P CB 0.565 32.248 31.700 -0.029 0.000 0.898 419 L N 1.581 122.804 121.223 -0.000 0.000 2.467 419 L HA 0.091 4.432 4.340 0.001 0.000 0.270 419 L C 1.179 178.065 176.870 0.025 0.000 1.205 419 L CA 0.429 55.278 54.840 0.014 0.000 0.828 419 L CB -0.041 42.029 42.059 0.018 0.000 1.101 419 L HN 0.393 nan 8.230 nan 0.000 0.479 420 D N 3.689 124.115 120.400 0.042 0.000 2.373 420 D HA 0.173 4.814 4.640 0.001 0.000 0.227 420 D C -1.572 174.792 176.300 0.106 0.000 1.091 420 D CA -2.037 52.003 54.000 0.066 0.000 0.840 420 D CB 1.602 42.440 40.800 0.064 0.000 1.060 420 D HN 0.206 nan 8.370 nan 0.000 0.502 421 P HA -0.141 nan 4.420 nan 0.000 0.218 421 P C 0.089 177.582 177.300 0.321 0.000 1.146 421 P CA 1.018 64.235 63.100 0.195 0.000 0.813 421 P CB 0.323 32.102 31.700 0.131 0.000 0.778 422 N N -2.014 116.848 118.700 0.270 0.000 2.235 422 N HA 0.164 4.905 4.740 0.001 0.000 0.209 422 N C -0.420 175.336 175.510 0.410 0.000 1.122 422 N CA -0.285 52.975 53.050 0.350 0.000 0.845 422 N CB -0.050 38.561 38.487 0.206 0.000 1.004 422 N HN 0.118 nan 8.380 nan 0.000 0.499 423 F N -0.667 119.305 119.950 0.036 0.000 2.507 423 F HA 0.547 5.075 4.527 0.001 0.000 0.325 423 F C 1.041 176.409 175.800 -0.720 0.000 1.116 423 F CA -0.849 57.047 58.000 -0.172 0.000 0.930 423 F CB 1.574 40.499 39.000 -0.126 0.000 1.146 423 F HN -0.083 nan 8.300 nan 0.000 0.447 424 G N 1.624 109.649 108.800 -1.292 0.000 2.651 424 G HA2 0.351 4.312 3.960 0.001 0.000 0.207 424 G HA3 0.351 4.312 3.960 0.001 0.000 0.207 424 G C 1.003 175.346 174.900 -0.928 0.000 1.131 424 G CA 0.283 44.608 45.100 -1.292 0.000 0.816 424 G HN 1.588 nan 8.290 nan 0.000 0.534 425 G N -1.361 106.659 108.800 -1.300 0.000 2.144 425 G HA2 -0.089 3.872 3.960 0.001 0.000 0.218 425 G HA3 -0.089 3.872 3.960 0.001 0.000 0.218 425 G C -0.142 174.611 174.900 -0.245 0.000 0.988 425 G CA 0.102 44.801 45.100 -0.669 0.000 0.659 425 G HN 1.069 nan 8.290 nan 0.000 0.522 426 V N -0.484 119.295 119.914 -0.225 0.000 2.760 426 V HA 0.952 5.072 4.120 0.001 0.000 0.309 426 V C 0.531 176.602 176.094 -0.038 0.000 1.077 426 V CA -0.050 62.205 62.300 -0.074 0.000 0.910 426 V CB 1.780 33.572 31.823 -0.051 0.000 1.008 426 V HN 1.193 nan 8.190 nan 0.000 0.424 427 G N 3.237 112.017 108.800 -0.033 0.000 2.708 427 G HA2 0.908 4.869 3.960 0.001 0.000 0.289 427 G HA3 0.908 4.869 3.960 0.001 0.000 0.289 427 G C -1.317 173.707 174.900 0.207 0.000 1.416 427 G CA -0.888 44.281 45.100 0.116 0.000 0.829 427 G HN 0.879 nan 8.290 nan 0.000 0.480 431 T N -0.612 113.937 114.554 -0.008 0.000 2.856 431 T HA 0.504 4.855 4.350 0.001 0.000 0.306 431 T C 0.056 174.762 174.700 0.010 0.000 1.062 431 T CA -0.021 62.107 62.100 0.048 0.000 1.083 431 T CB 0.655 69.567 68.868 0.074 0.000 0.984 431 T HN 0.671 nan 8.240 nan 0.000 0.542 432 D N 0.186 120.607 120.400 0.035 0.000 2.507 432 D HA 0.276 4.917 4.640 0.001 0.000 0.280 432 D C 1.393 177.710 176.300 0.028 0.000 1.219 432 D CA -0.827 53.189 54.000 0.026 0.000 1.085 432 D CB -0.132 40.697 40.800 0.047 0.000 1.134 432 D HN 0.376 nan 8.370 nan 0.000 0.583 433 S N -1.038 114.681 115.700 0.032 0.000 2.420 433 S HA -0.140 4.331 4.470 0.001 0.000 0.237 433 S C 0.932 175.544 174.600 0.021 0.000 1.023 433 S CA 1.222 59.437 58.200 0.026 0.000 0.991 433 S CB -0.312 62.907 63.200 0.031 0.000 0.792 433 S HN 0.486 nan 8.310 nan 0.000 0.488 434 D N -0.201 120.225 120.400 0.043 0.000 2.339 434 D HA 0.234 4.875 4.640 0.001 0.000 0.217 434 D C 1.338 177.511 176.300 -0.213 0.000 1.050 434 D CA 0.601 54.596 54.000 -0.007 0.000 0.856 434 D CB 0.515 41.419 40.800 0.174 0.000 0.922 434 D HN 0.497 nan 8.370 nan 0.000 0.518 435 G N 0.796 109.507 108.800 -0.148 0.000 2.157 435 G HA2 -0.275 3.686 3.960 0.001 0.000 0.239 435 G HA3 -0.275 3.686 3.960 0.001 0.000 0.239 435 G C -0.057 174.675 174.900 -0.280 0.000 0.982 435 G CA -0.288 44.692 45.100 -0.199 0.000 0.650 435 G HN 0.301 nan 8.290 nan 0.000 0.527 436 Y N 0.201 120.528 120.300 0.045 0.000 2.299 436 Y HA 0.595 5.146 4.550 0.001 0.000 0.326 436 Y C 0.649 176.586 175.900 0.062 0.000 1.164 436 Y CA -0.412 57.697 58.100 0.015 0.000 1.234 436 Y CB 0.792 39.221 38.460 -0.051 0.000 1.219 436 Y HN 0.413 nan 8.280 nan 0.000 0.497 437 Y N -0.517 119.864 120.300 0.133 0.000 2.576 437 Y HA 0.839 5.389 4.550 0.001 0.000 0.346 437 Y C -0.849 175.042 175.900 -0.015 0.000 1.018 437 Y CA -1.406 56.688 58.100 -0.010 0.000 1.050 437 Y CB 1.820 40.279 38.460 -0.002 0.000 1.280 437 Y HN 0.483 nan 8.280 nan 0.000 0.474 438 S N 1.698 117.341 115.700 -0.096 0.000 2.537 438 S HA 0.801 5.272 4.470 0.001 0.000 0.270 438 S C -1.869 172.622 174.600 -0.181 0.000 1.142 438 S CA -0.712 57.428 58.200 -0.101 0.000 0.870 438 S CB 1.188 64.366 63.200 -0.037 0.000 1.112 438 S HN 0.654 nan 8.310 nan 0.000 0.466 439 F N 0.780 120.930 119.950 0.334 0.000 2.588 439 F HA 0.694 5.222 4.527 0.001 0.000 0.314 439 F C 0.332 176.248 175.800 0.193 0.000 1.069 439 F CA -0.840 57.329 58.000 0.282 0.000 0.931 439 F CB 2.196 41.360 39.000 0.274 0.000 1.260 439 F HN 0.665 nan 8.300 nan 0.000 0.465 440 R N 1.220 121.921 120.500 0.334 0.000 2.534 440 R HA 0.708 5.049 4.340 0.001 0.000 0.301 440 R C -1.107 175.330 176.300 0.229 0.000 0.961 440 R CA -0.059 56.178 56.100 0.228 0.000 0.871 440 R CB 2.061 32.434 30.300 0.122 0.000 1.170 440 R HN 0.883 nan 8.270 nan 0.000 0.446 441 T N 2.741 117.426 114.554 0.219 0.000 2.626 441 T HA 0.512 4.863 4.350 0.001 0.000 0.299 441 T C -1.429 173.356 174.700 0.141 0.000 1.181 441 T CA -0.617 61.619 62.100 0.227 0.000 1.053 441 T CB 0.763 69.771 68.868 0.233 0.000 1.566 441 T HN 0.501 nan 8.240 nan 0.000 0.486 442 I N 0.065 120.667 120.570 0.054 0.000 2.562 442 I HA 0.669 4.839 4.170 0.001 0.000 0.301 442 I C -0.142 175.888 176.117 -0.144 0.000 1.003 442 I CA -0.998 60.239 61.300 -0.105 0.000 1.127 442 I CB 1.291 39.129 38.000 -0.270 0.000 1.304 442 I HN 0.556 nan 8.210 nan 0.000 0.446 443 K N 5.634 125.920 120.400 -0.189 0.000 2.416 443 K HA 0.337 4.657 4.320 0.001 0.000 0.283 443 K C -2.285 174.129 176.600 -0.311 0.000 1.037 443 K CA -1.339 54.747 56.287 -0.334 0.000 0.995 443 K CB 0.505 32.707 32.500 -0.495 0.000 0.938 443 K HN 0.531 nan 8.250 nan 0.000 0.475 444 P HA 0.157 nan 4.420 nan 0.000 0.278 444 P C -0.396 176.819 177.300 -0.142 0.000 1.258 444 P CA -0.503 62.492 63.100 -0.176 0.000 0.811 444 P CB 1.040 32.675 31.700 -0.108 0.000 1.063 445 G N 0.727 109.503 108.800 -0.039 0.000 2.477 445 G HA2 0.564 4.525 3.960 0.001 0.000 0.304 445 G HA3 0.564 4.525 3.960 0.001 0.000 0.304 445 G C -2.653 172.333 174.900 0.143 0.000 1.175 445 G CA -1.514 43.607 45.100 0.036 0.000 0.907 445 G HN 0.319 nan 8.290 nan 0.000 0.509 446 P HA 0.389 nan 4.420 nan 0.000 0.276 446 P C -1.335 176.141 177.300 0.293 0.000 1.252 446 P CA -0.272 62.921 63.100 0.154 0.000 0.802 446 P CB 0.655 32.457 31.700 0.170 0.000 1.035 447 Y N -2.964 117.441 120.300 0.176 0.000 2.597 447 Y HA 0.722 5.273 4.550 0.002 0.000 0.340 447 Y C -3.133 172.539 175.900 -0.380 0.000 1.097 447 Y CA -3.287 54.720 58.100 -0.156 0.000 1.037 447 Y CB 0.458 38.743 38.460 -0.292 0.000 1.305 447 Y HN 0.175 nan 8.280 nan 0.000 0.463 448 P HA 0.272 nan 4.420 nan 0.000 0.279 448 P C -1.206 175.981 177.300 -0.188 0.000 1.252 448 P CA 0.089 62.541 63.100 -1.079 0.000 0.811 448 P CB 1.498 32.263 31.700 -1.560 0.000 1.035 449 W N 0.337 121.374 121.300 -0.437 0.000 3.074 449 W HA 0.416 5.077 4.660 0.001 0.000 0.332 449 W C -1.089 175.343 176.519 -0.146 0.000 1.253 449 W CA -1.183 56.052 57.345 -0.184 0.000 1.180 449 W CB 0.376 29.809 29.460 -0.045 0.000 1.445 449 W HN 0.199 nan 8.180 nan 0.000 0.573 450 R N 2.593 123.029 120.500 -0.106 0.000 2.608 450 R HA 0.134 4.474 4.340 0.001 0.000 0.277 450 R C -0.159 175.897 176.300 -0.407 0.000 1.341 450 R CA 0.089 56.049 56.100 -0.233 0.000 1.199 450 R CB 0.147 30.397 30.300 -0.083 0.000 1.156 450 R HN 0.526 nan 8.270 nan 0.000 0.558 451 N N 1.184 119.440 118.700 -0.740 0.000 3.039 451 N HA 0.118 4.859 4.740 0.001 0.000 0.188 451 N C 0.560 175.805 175.510 -0.441 0.000 1.310 451 N CA 0.389 52.976 53.050 -0.772 0.000 1.111 451 N CB 0.178 37.669 38.487 -1.660 0.000 1.311 451 N HN 0.365 nan 8.380 nan 0.000 0.490 452 G N -0.388 108.148 108.800 -0.439 0.000 2.588 452 G HA2 0.348 4.309 3.960 0.001 0.000 0.281 452 G HA3 0.348 4.309 3.960 0.001 0.000 0.281 452 G C -1.850 172.913 174.900 -0.227 0.000 1.236 452 G CA -0.745 44.209 45.100 -0.245 0.000 0.969 452 G HN 0.338 nan 8.290 nan 0.000 0.504 453 P HA 0.027 nan 4.420 nan 0.000 0.229 453 P C 0.425 177.683 177.300 -0.069 0.000 1.160 453 P CA 0.829 63.869 63.100 -0.099 0.000 0.777 453 P CB 0.413 32.081 31.700 -0.052 0.000 0.814 454 N N 0.135 118.811 118.700 -0.039 0.000 2.672 454 N HA 0.092 4.833 4.740 0.001 0.000 0.295 454 N C -1.406 174.185 175.510 0.135 0.000 1.924 454 N CA -0.183 52.922 53.050 0.091 0.000 0.851 454 N CB -0.199 38.378 38.487 0.150 0.000 1.281 454 N HN -0.259 nan 8.380 nan 0.000 0.494 455 D N 0.168 120.502 120.400 -0.112 0.000 2.163 455 D HA 0.395 5.036 4.640 0.001 0.000 0.248 455 D C -0.690 175.573 176.300 -0.061 0.000 1.035 455 D CA 0.165 54.118 54.000 -0.077 0.000 0.872 455 D CB 0.844 41.365 40.800 -0.464 0.000 1.183 455 D HN 0.206 nan 8.370 nan 0.000 0.445 456 W N 1.751 123.155 121.300 0.173 0.000 2.900 456 W HA 0.316 4.977 4.660 0.001 0.000 0.336 456 W C 0.041 176.599 176.519 0.066 0.000 1.064 456 W CA -0.842 56.594 57.345 0.151 0.000 1.237 456 W CB 1.112 30.584 29.460 0.019 0.000 1.391 456 W HN -0.096 nan 8.180 nan 0.000 0.468 457 R N 3.016 123.465 120.500 -0.085 0.000 2.438 457 R HA 0.305 4.646 4.340 0.001 0.000 0.287 457 R C -2.175 174.031 176.300 -0.157 0.000 1.077 457 R CA -2.212 53.668 56.100 -0.368 0.000 1.034 457 R CB -0.211 29.555 30.300 -0.890 0.000 0.993 457 R HN 0.105 nan 8.270 nan 0.000 0.459 458 P HA -0.009 nan 4.420 nan 0.000 0.271 458 P C -0.550 176.867 177.300 0.194 0.000 1.238 458 P CA -0.156 62.974 63.100 0.050 0.000 0.794 458 P CB 0.433 32.165 31.700 0.052 0.000 0.959 459 A N 1.975 124.908 122.820 0.188 0.000 2.511 459 A HA 0.396 4.717 4.320 0.001 0.000 0.242 459 A C 0.291 178.075 177.584 0.334 0.000 1.069 459 A CA 0.496 52.643 52.037 0.183 0.000 0.763 459 A CB -0.643 18.374 19.000 0.029 0.000 1.001 459 A HN 0.804 nan 8.150 nan 0.000 0.498 460 H N -0.437 118.673 119.070 0.067 0.000 3.014 460 H HA 0.611 5.168 4.556 0.001 0.000 0.337 460 H C -1.995 173.193 175.328 -0.233 0.000 1.320 460 H CA -1.243 54.689 56.048 -0.194 0.000 1.128 460 H CB 0.798 30.267 29.762 -0.488 0.000 1.862 460 H HN 0.455 nan 8.280 nan 0.000 0.536 461 I N 2.533 122.831 120.570 -0.453 0.000 2.436 461 I HA 0.179 4.349 4.170 0.001 0.000 0.289 461 I C 0.054 175.877 176.117 -0.491 0.000 1.010 461 I CA -0.670 60.386 61.300 -0.407 0.000 1.098 461 I CB 1.582 39.468 38.000 -0.190 0.000 1.266 461 I HN 0.443 nan 8.210 nan 0.000 0.434 462 H N 5.592 124.256 119.070 -0.677 0.000 2.732 462 H HA 0.281 4.838 4.556 0.002 0.000 0.351 462 H C -1.102 173.762 175.328 -0.773 0.000 1.090 462 H CA 0.557 56.069 56.048 -0.894 0.000 1.431 462 H CB 1.063 29.610 29.762 -2.025 0.000 1.447 462 H HN 0.271 nan 8.280 nan 0.000 0.582 463 F N -0.136 119.551 119.950 -0.438 0.000 2.551 463 F HA 0.434 4.963 4.527 0.002 0.000 0.316 463 F C 0.612 176.409 175.800 -0.005 0.000 1.089 463 F CA -0.654 57.233 58.000 -0.189 0.000 0.915 463 F CB 2.349 41.322 39.000 -0.045 0.000 1.186 463 F HN 0.542 nan 8.300 nan 0.000 0.456 464 G N 3.087 112.030 108.800 0.238 0.000 2.590 464 G HA2 0.715 4.676 3.960 0.001 0.000 0.310 464 G HA3 0.715 4.676 3.960 0.001 0.000 0.310 464 G C -1.829 173.193 174.900 0.205 0.000 1.347 464 G CA -0.538 44.720 45.100 0.263 0.000 0.963 464 G HN 0.390 nan 8.290 nan 0.000 0.494 465 I N 1.336 122.011 120.570 0.176 0.000 2.533 465 I HA 0.267 4.437 4.170 0.001 0.000 0.290 465 I C 1.208 177.399 176.117 0.124 0.000 1.056 465 I CA -0.631 60.756 61.300 0.144 0.000 1.057 465 I CB 2.291 40.369 38.000 0.129 0.000 1.240 465 I HN 0.563 nan 8.210 nan 0.000 0.423 466 S N 3.717 119.498 115.700 0.136 0.000 2.362 466 S HA 0.337 4.808 4.470 0.001 0.000 0.221 466 S C 1.183 175.850 174.600 0.111 0.000 1.032 466 S CA 0.448 58.747 58.200 0.164 0.000 0.973 466 S CB -0.672 62.718 63.200 0.318 0.000 0.849 466 S HN 1.442 nan 8.310 nan 0.000 0.465 467 G N 2.282 111.145 108.800 0.105 0.000 2.804 467 G HA2 -0.174 3.787 3.960 0.001 0.000 0.230 467 G HA3 -0.174 3.787 3.960 0.001 0.000 0.230 467 G C -1.901 173.032 174.900 0.056 0.000 1.386 467 G CA -0.167 44.974 45.100 0.068 0.000 0.875 467 G HN 0.396 nan 8.290 nan 0.000 0.557 468 P HA 0.156 nan 4.420 nan 0.000 0.241 468 P C 0.646 177.940 177.300 -0.010 0.000 1.191 468 P CA 1.601 64.737 63.100 0.060 0.000 0.771 468 P CB 0.146 31.946 31.700 0.166 0.000 0.929 469 S N -0.822 114.792 115.700 -0.143 0.000 2.656 469 S HA 0.356 4.827 4.470 0.001 0.000 0.273 469 S C 0.946 175.439 174.600 -0.178 0.000 1.168 469 S CA -0.777 57.307 58.200 -0.195 0.000 0.817 469 S CB 0.286 63.273 63.200 -0.355 0.000 1.146 469 S HN -0.028 nan 8.310 nan 0.000 0.475 470 I N -1.267 119.226 120.570 -0.129 0.000 2.830 470 I HA 0.223 4.394 4.170 0.001 0.000 0.263 470 I C 2.023 178.058 176.117 -0.135 0.000 1.230 470 I CA 1.062 62.309 61.300 -0.088 0.000 1.480 470 I CB -0.697 37.279 38.000 -0.041 0.000 1.095 470 I HN 0.653 nan 8.210 nan 0.000 0.455 471 A N 1.981 124.648 122.820 -0.255 0.000 2.015 471 A HA -0.120 4.201 4.320 0.001 0.000 0.219 471 A C 2.365 179.787 177.584 -0.269 0.000 1.163 471 A CA 2.000 53.874 52.037 -0.271 0.000 0.646 471 A CB -0.980 17.803 19.000 -0.362 0.000 0.806 471 A HN 0.643 nan 8.150 nan 0.000 0.448 472 T N -2.642 111.715 114.554 -0.329 0.000 3.060 472 T HA 0.179 4.530 4.350 0.001 0.000 0.249 472 T C 0.736 175.401 174.700 -0.059 0.000 1.079 472 T CA 0.329 62.321 62.100 -0.180 0.000 1.013 472 T CB -0.334 68.431 68.868 -0.171 0.000 0.975 472 T HN 0.362 nan 8.240 nan 0.000 0.518 473 K N 1.579 121.953 120.400 -0.044 0.000 2.448 473 K HA 0.380 4.700 4.320 0.001 0.000 0.278 473 K C -0.766 175.858 176.600 0.040 0.000 1.009 473 K CA -0.435 55.865 56.287 0.021 0.000 0.995 473 K CB 0.226 32.745 32.500 0.033 0.000 0.917 473 K HN 0.321 nan 8.250 nan 0.000 0.481 474 L N 4.876 126.147 121.223 0.079 0.000 2.472 474 L HA 0.571 4.912 4.340 0.001 0.000 0.260 474 L C -1.730 175.223 176.870 0.139 0.000 0.963 474 L CA -0.535 54.364 54.840 0.099 0.000 0.829 474 L CB 1.708 43.836 42.059 0.115 0.000 1.348 474 L HN 0.793 nan 8.230 nan 0.000 0.408 475 I N 3.329 123.990 120.570 0.152 0.000 2.465 475 I HA 0.605 4.776 4.170 0.001 0.000 0.291 475 I C -0.278 175.937 176.117 0.163 0.000 1.014 475 I CA -0.234 61.181 61.300 0.191 0.000 1.093 475 I CB 2.178 40.316 38.000 0.229 0.000 1.267 475 I HN 0.726 nan 8.210 nan 0.000 0.431 476 T N 4.504 119.147 114.554 0.148 0.000 2.654 476 T HA 0.487 4.838 4.350 0.001 0.000 0.289 476 T C -1.605 173.068 174.700 -0.046 0.000 1.062 476 T CA -0.426 61.727 62.100 0.088 0.000 1.041 476 T CB 1.953 70.897 68.868 0.126 0.000 1.417 476 T HN 0.587 nan 8.240 nan 0.000 0.510 477 Q N 0.972 120.652 119.800 -0.200 0.000 2.372 477 Q HA 0.584 4.925 4.340 0.001 0.000 0.273 477 Q C -1.334 174.203 176.000 -0.773 0.000 1.078 477 Q CA -0.714 54.763 55.803 -0.543 0.000 0.806 477 Q CB 2.999 31.311 28.738 -0.709 0.000 1.332 477 Q HN 0.622 nan 8.270 nan 0.000 0.435 478 L N 1.743 122.375 121.223 -0.985 0.000 2.343 478 L HA 0.568 4.908 4.340 0.001 0.000 0.275 478 L C -1.600 174.497 176.870 -1.289 0.000 1.056 478 L CA -0.369 53.667 54.840 -1.341 0.000 0.804 478 L CB 0.713 41.882 42.059 -1.484 0.000 1.203 478 L HN 0.630 nan 8.230 nan 0.000 0.440 479 Y N 2.263 122.186 120.300 -0.628 0.000 2.633 479 Y HA 0.529 5.080 4.550 0.002 0.000 0.339 479 Y C -0.863 174.653 175.900 -0.640 0.000 1.045 479 Y CA -0.562 57.270 58.100 -0.448 0.000 1.098 479 Y CB 1.719 40.048 38.460 -0.219 0.000 1.296 479 Y HN 0.349 nan 8.280 nan 0.000 0.494 480 F N 0.446 120.380 119.950 -0.027 0.000 2.469 480 F HA 0.275 4.802 4.527 0.001 0.000 0.332 480 F C 0.275 176.092 175.800 0.027 0.000 1.103 480 F CA -1.103 56.824 58.000 -0.121 0.000 0.979 480 F CB 1.399 40.219 39.000 -0.300 0.000 1.137 480 F HN 0.405 nan 8.300 nan 0.000 0.463 481 E N 1.621 121.988 120.200 0.278 0.000 2.529 481 E HA 0.251 4.602 4.350 0.001 0.000 0.259 481 E C 1.177 177.886 176.600 0.180 0.000 0.966 481 E CA 1.105 57.634 56.400 0.215 0.000 0.937 481 E CB 0.302 30.152 29.700 0.250 0.000 0.923 481 E HN 0.914 nan 8.360 nan 0.000 0.468 482 G N 4.265 113.131 108.800 0.109 0.000 2.267 482 G HA2 -0.321 3.640 3.960 0.001 0.000 0.257 482 G HA3 -0.321 3.640 3.960 0.001 0.000 0.257 482 G C 0.199 175.131 174.900 0.053 0.000 0.998 482 G CA 0.219 45.364 45.100 0.074 0.000 0.620 482 G HN 0.753 nan 8.290 nan 0.000 0.529 483 D N 2.144 122.587 120.400 0.072 0.000 2.554 483 D HA 0.168 4.809 4.640 0.001 0.000 0.251 483 D C -0.018 176.282 176.300 0.001 0.000 1.213 483 D CA -0.603 53.422 54.000 0.043 0.000 0.900 483 D CB 1.089 41.936 40.800 0.078 0.000 1.135 483 D HN 0.280 nan 8.370 nan 0.000 0.522 484 P HA -0.081 nan 4.420 nan 0.000 0.230 484 P C 1.547 178.819 177.300 -0.046 0.000 1.158 484 P CA 0.471 63.552 63.100 -0.032 0.000 0.769 484 P CB 0.262 31.939 31.700 -0.037 0.000 0.807 485 L N -1.252 119.945 121.223 -0.044 0.000 2.478 485 L HA -0.012 4.329 4.340 0.001 0.000 0.223 485 L C 2.451 179.271 176.870 -0.085 0.000 1.140 485 L CA 0.411 55.223 54.840 -0.047 0.000 0.842 485 L CB -0.637 41.411 42.059 -0.019 0.000 0.953 485 L HN -0.128 nan 8.230 nan 0.000 0.452 486 I N 0.883 121.385 120.570 -0.112 0.000 2.127 486 I HA -0.197 3.974 4.170 0.001 0.000 0.241 486 I C -0.301 175.697 176.117 -0.199 0.000 1.075 486 I CA 1.395 62.563 61.300 -0.221 0.000 1.334 486 I CB -1.400 36.457 38.000 -0.239 0.000 1.040 486 I HN 0.223 nan 8.210 nan 0.000 0.405 487 P HA -0.074 nan 4.420 nan 0.000 0.242 487 P C 1.273 178.523 177.300 -0.084 0.000 1.197 487 P CA 1.333 64.368 63.100 -0.108 0.000 0.765 487 P CB 0.068 31.721 31.700 -0.077 0.000 0.936 488 M N -1.606 117.951 119.600 -0.073 0.000 2.382 488 M HA 0.093 4.574 4.480 0.001 0.000 0.247 488 M C 0.853 177.140 176.300 -0.022 0.000 1.104 488 M CA -0.107 55.171 55.300 -0.037 0.000 1.030 488 M CB 0.275 32.864 32.600 -0.017 0.000 1.424 488 M HN -0.092 nan 8.290 nan 0.000 0.486 489 C N 3.361 122.623 119.300 -0.064 0.000 2.585 489 C HA 0.210 4.671 4.460 0.001 0.000 0.406 489 C C -0.858 174.114 174.990 -0.029 0.000 1.312 489 C CA -1.487 57.511 59.018 -0.033 0.000 1.924 489 C CB 0.478 28.127 27.740 -0.152 0.000 2.578 489 C HN 0.298 nan 8.230 nan 0.000 0.580 490 P HA -0.048 nan 4.420 nan 0.000 0.225 490 P C 1.472 178.764 177.300 -0.014 0.000 1.156 490 P CA 1.409 64.544 63.100 0.058 0.000 0.787 490 P CB 0.069 31.842 31.700 0.121 0.000 0.802 491 I N -0.731 119.750 120.570 -0.149 0.000 2.286 491 I HA -0.158 4.013 4.170 0.001 0.000 0.245 491 I C 2.369 178.356 176.117 -0.217 0.000 1.104 491 I CA 1.073 62.161 61.300 -0.352 0.000 1.397 491 I CB -0.459 37.177 38.000 -0.607 0.000 1.072 491 I HN -0.204 nan 8.210 nan 0.000 0.417 492 V N 0.623 120.391 119.914 -0.242 0.000 2.453 492 V HA -0.227 3.894 4.120 0.001 0.000 0.247 492 V C 2.129 178.122 176.094 -0.168 0.000 1.048 492 V CA 1.597 63.737 62.300 -0.267 0.000 1.049 492 V CB -0.594 30.956 31.823 -0.455 0.000 0.672 492 V HN 0.349 nan 8.190 nan 0.000 0.457 493 K N 0.819 121.145 120.400 -0.123 0.000 2.555 493 K HA -0.051 4.270 4.320 0.001 0.000 0.193 493 K C 2.144 178.721 176.600 -0.037 0.000 1.032 493 K CA 1.044 57.283 56.287 -0.079 0.000 1.004 493 K CB -0.160 32.308 32.500 -0.053 0.000 0.804 493 K HN 0.660 nan 8.250 nan 0.000 0.496 494 S N 0.565 116.252 115.700 -0.022 0.000 2.469 494 S HA -0.070 4.401 4.470 0.001 0.000 0.238 494 S C 0.886 175.479 174.600 -0.011 0.000 0.998 494 S CA 0.418 58.634 58.200 0.026 0.000 0.957 494 S CB -0.366 62.886 63.200 0.086 0.000 0.764 494 S HN 0.151 nan 8.310 nan 0.000 0.514 495 I N 1.914 122.444 120.570 -0.067 0.000 2.337 495 I HA 0.295 4.466 4.170 0.001 0.000 0.291 495 I C 1.406 177.449 176.117 -0.123 0.000 1.046 495 I CA -0.303 60.923 61.300 -0.123 0.000 1.324 495 I CB 1.221 39.102 38.000 -0.198 0.000 1.409 495 I HN 0.217 nan 8.210 nan 0.000 0.494 496 A N 5.445 128.205 122.820 -0.099 0.000 1.929 496 A HA -0.136 4.184 4.320 0.001 0.000 0.216 496 A C 1.154 178.678 177.584 -0.099 0.000 1.176 496 A CA 0.877 52.870 52.037 -0.072 0.000 0.628 496 A CB -0.402 18.579 19.000 -0.031 0.000 0.816 496 A HN 0.802 nan 8.150 nan 0.000 0.444 497 N N 0.588 119.189 118.700 -0.165 0.000 2.408 497 N HA 0.198 4.938 4.740 0.001 0.000 0.257 497 N C -1.662 173.718 175.510 -0.218 0.000 1.064 497 N CA -1.595 51.354 53.050 -0.168 0.000 0.952 497 N CB 1.317 39.703 38.487 -0.168 0.000 1.093 497 N HN 0.063 nan 8.380 nan 0.000 0.490 498 P HA -0.161 nan 4.420 nan 0.000 0.223 498 P C 0.054 177.282 177.300 -0.121 0.000 1.144 498 P CA 1.275 64.304 63.100 -0.119 0.000 0.783 498 P CB 0.322 31.983 31.700 -0.065 0.000 0.771 499 E N 0.011 120.149 120.200 -0.105 0.000 2.285 499 E HA 0.014 4.364 4.350 0.001 0.000 0.194 499 E C 2.219 178.734 176.600 -0.142 0.000 0.997 499 E CA 0.675 57.067 56.400 -0.014 0.000 0.845 499 E CB -0.295 29.505 29.700 0.167 0.000 0.782 499 E HN 0.227 nan 8.360 nan 0.000 0.491 500 A N 0.801 123.229 122.820 -0.653 0.000 1.968 500 A HA -0.079 4.242 4.320 0.001 0.000 0.217 500 A C 2.389 179.733 177.584 -0.400 0.000 1.169 500 A CA 0.660 52.103 52.037 -0.990 0.000 0.638 500 A CB -0.347 17.625 19.000 -1.713 0.000 0.812 500 A HN 0.105 nan 8.150 nan 0.000 0.446 501 V N 0.035 119.782 119.914 -0.279 0.000 2.407 501 V HA -0.247 3.874 4.120 0.001 0.000 0.248 501 V C 2.699 178.755 176.094 -0.063 0.000 1.055 501 V CA 1.933 64.139 62.300 -0.158 0.000 1.049 501 V CB -0.672 31.054 31.823 -0.161 0.000 0.662 501 V HN 0.505 nan 8.190 nan 0.000 0.455 502 Q N -0.213 119.561 119.800 -0.043 0.000 2.124 502 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 502 Q C 2.264 178.300 176.000 0.062 0.000 0.977 502 Q CA 1.512 57.325 55.803 0.016 0.000 0.850 502 Q CB -0.381 28.375 28.738 0.031 0.000 0.901 502 Q HN 0.674 nan 8.270 nan 0.000 0.429 503 Q N -0.283 119.558 119.800 0.069 0.000 2.364 503 Q HA -0.027 4.314 4.340 0.001 0.000 0.209 503 Q C 1.572 177.676 176.000 0.173 0.000 0.977 503 Q CA 0.445 56.312 55.803 0.107 0.000 0.885 503 Q CB 0.145 28.963 28.738 0.134 0.000 0.941 503 Q HN 0.340 nan 8.270 nan 0.000 0.464 504 L N 0.156 121.489 121.223 0.183 0.000 2.592 504 L HA 0.180 4.520 4.340 0.001 0.000 0.227 504 L C 0.436 177.421 176.870 0.191 0.000 1.127 504 L CA 0.012 55.011 54.840 0.265 0.000 0.884 504 L CB 0.354 42.558 42.059 0.241 0.000 1.065 504 L HN 0.122 nan 8.230 nan 0.000 0.457 505 I N 0.864 121.535 120.570 0.169 0.000 2.304 505 I HA 0.237 4.407 4.170 0.001 0.000 0.291 505 I C 0.583 176.760 176.117 0.100 0.000 1.018 505 I CA -0.354 60.996 61.300 0.083 0.000 1.260 505 I CB 1.507 39.559 38.000 0.085 0.000 1.390 505 I HN -0.039 nan 8.210 nan 0.000 0.475 506 A N 8.164 130.959 122.820 -0.042 0.000 2.409 506 A HA 0.363 4.684 4.320 0.001 0.000 0.262 506 A C -0.048 177.699 177.584 0.271 0.000 1.113 506 A CA -0.426 51.668 52.037 0.095 0.000 0.790 506 A CB 0.203 19.085 19.000 -0.198 0.000 1.046 506 A HN 0.593 nan 8.150 nan 0.000 0.496 507 K N 2.142 122.700 120.400 0.263 0.000 2.130 507 K HA 0.309 4.630 4.320 0.001 0.000 0.268 507 K C -0.451 176.214 176.600 0.108 0.000 0.983 507 K CA -0.814 55.596 56.287 0.205 0.000 0.893 507 K CB 1.727 34.293 32.500 0.109 0.000 1.066 507 K HN 0.604 nan 8.250 nan 0.000 0.450 508 L N 2.138 123.334 121.223 -0.045 0.000 2.525 508 L HA -0.055 4.285 4.340 0.001 0.000 0.278 508 L C -0.051 176.684 176.870 -0.226 0.000 1.218 508 L CA 0.948 55.529 54.840 -0.432 0.000 0.878 508 L CB 0.056 41.977 42.059 -0.230 0.000 1.127 508 L HN 0.544 nan 8.230 nan 0.000 0.492 509 D N 4.898 125.141 120.400 -0.263 0.000 2.441 509 D HA 0.161 4.802 4.640 0.001 0.000 0.287 509 D C 0.730 176.966 176.300 -0.107 0.000 1.198 509 D CA -0.320 53.608 54.000 -0.121 0.000 0.894 509 D CB 0.554 41.312 40.800 -0.070 0.000 1.070 509 D HN 0.517 nan 8.370 nan 0.000 0.499 510 M N 0.692 120.237 119.600 -0.091 0.000 2.539 510 M HA -0.069 4.412 4.480 0.001 0.000 0.261 510 M C 1.030 177.303 176.300 -0.045 0.000 1.069 510 M CA 0.551 55.811 55.300 -0.066 0.000 1.081 510 M CB -0.509 32.060 32.600 -0.051 0.000 1.412 510 M HN 0.287 nan 8.290 nan 0.000 0.482 511 N N 0.860 119.535 118.700 -0.042 0.000 2.270 511 N HA -0.106 4.635 4.740 0.001 0.000 0.181 511 N C 1.144 176.633 175.510 -0.036 0.000 1.016 511 N CA 0.980 54.009 53.050 -0.035 0.000 0.870 511 N CB -0.324 38.143 38.487 -0.034 0.000 0.979 511 N HN 0.365 nan 8.380 nan 0.000 0.431 512 N N 0.457 119.134 118.700 -0.039 0.000 2.336 512 N HA 0.156 4.897 4.740 0.001 0.000 0.189 512 N C -0.232 175.266 175.510 -0.019 0.000 1.113 512 N CA -0.167 52.863 53.050 -0.033 0.000 0.858 512 N CB 0.242 38.711 38.487 -0.031 0.000 0.970 512 N HN 0.162 nan 8.380 nan 0.000 0.471 513 A N 0.149 122.955 122.820 -0.024 0.000 2.366 513 A HA 0.295 4.616 4.320 0.001 0.000 0.249 513 A C -0.042 177.540 177.584 -0.004 0.000 1.084 513 A CA -0.220 51.810 52.037 -0.013 0.000 0.794 513 A CB 0.166 19.151 19.000 -0.024 0.000 1.034 513 A HN 0.226 nan 8.150 nan 0.000 0.491 514 N N 1.873 120.577 118.700 0.008 0.000 2.439 514 N HA 0.382 5.122 4.740 0.001 0.000 0.249 514 N C -2.753 172.760 175.510 0.006 0.000 1.003 514 N CA -1.435 51.621 53.050 0.009 0.000 0.942 514 N CB 0.976 39.474 38.487 0.018 0.000 1.115 514 N HN 0.323 nan 8.380 nan 0.000 0.505 515 P HA -0.003 nan 4.420 nan 0.000 0.265 515 P C 0.494 177.797 177.300 0.004 0.000 1.187 515 P CA 0.065 63.165 63.100 0.001 0.000 0.766 515 P CB 0.453 32.152 31.700 -0.002 0.000 0.820 516 M N -1.038 118.564 119.600 0.003 0.000 2.811 516 M HA -0.244 4.237 4.480 0.001 0.000 0.183 516 M C 0.235 176.540 176.300 0.009 0.000 0.618 516 M CA 1.439 56.742 55.300 0.005 0.000 0.633 516 M CB -2.328 30.274 32.600 0.004 0.000 2.305 516 M HN 0.525 nan 8.290 nan 0.000 0.472 517 D N -0.481 119.925 120.400 0.011 0.000 2.887 517 D HA 0.259 4.900 4.640 0.001 0.000 0.162 517 D C -0.058 176.255 176.300 0.022 0.000 1.495 517 D CA 1.564 55.574 54.000 0.017 0.000 1.531 517 D CB 0.687 41.498 40.800 0.019 0.000 1.459 517 D HN 0.566 nan 8.370 nan 0.000 0.256 518 C N 1.045 120.361 119.300 0.027 0.000 3.086 518 C HA 0.800 5.260 4.460 0.001 0.000 0.311 518 C C 0.146 175.157 174.990 0.036 0.000 1.260 518 C CA -1.284 57.758 59.018 0.039 0.000 1.426 518 C CB 0.400 28.174 27.740 0.058 0.000 1.826 518 C HN 0.370 nan 8.230 nan 0.000 0.474 519 L N 1.782 123.033 121.223 0.046 0.000 2.490 519 L HA 0.741 5.082 4.340 0.001 0.000 0.245 519 L C 0.681 177.580 176.870 0.047 0.000 1.185 519 L CA -0.028 54.825 54.840 0.021 0.000 0.813 519 L CB 0.975 43.051 42.059 0.030 0.000 1.233 519 L HN 1.074 nan 8.230 nan 0.000 0.489 520 A N 0.185 122.984 122.820 -0.035 0.000 2.486 520 A HA 0.692 5.013 4.320 0.001 0.000 0.300 520 A C -1.830 175.659 177.584 -0.159 0.000 1.048 520 A CA -0.370 51.676 52.037 0.016 0.000 0.696 520 A CB 1.096 20.100 19.000 0.007 0.000 1.278 520 A HN 0.464 nan 8.150 nan 0.000 0.405 521 Y N 0.124 120.513 120.300 0.149 0.000 2.509 521 Y HA 0.736 5.287 4.550 0.001 0.000 0.341 521 Y C 0.429 176.405 175.900 0.126 0.000 1.038 521 Y CA -0.422 57.769 58.100 0.152 0.000 1.089 521 Y CB 2.076 40.660 38.460 0.206 0.000 1.241 521 Y HN 0.797 nan 8.280 nan 0.000 0.468 522 R N 2.225 122.861 120.500 0.227 0.000 2.494 522 R HA 0.601 4.942 4.340 0.001 0.000 0.305 522 R C -2.300 174.164 176.300 0.273 0.000 0.959 522 R CA -0.463 55.743 56.100 0.177 0.000 0.864 522 R CB 0.697 31.057 30.300 0.099 0.000 1.159 522 R HN 0.547 nan 8.270 nan 0.000 0.446 523 F N 3.892 123.876 119.950 0.056 0.000 2.617 523 F HA 0.427 4.954 4.527 0.001 0.000 0.325 523 F C -1.513 174.326 175.800 0.065 0.000 1.179 523 F CA -1.077 56.927 58.000 0.008 0.000 0.965 523 F CB 1.545 40.499 39.000 -0.077 0.000 1.232 523 F HN 0.555 nan 8.300 nan 0.000 0.461 524 D N 6.422 126.633 120.400 -0.315 0.000 2.177 524 D HA 0.496 5.137 4.640 0.001 0.000 0.247 524 D C -0.364 175.611 176.300 -0.541 0.000 1.063 524 D CA 0.162 54.007 54.000 -0.257 0.000 0.867 524 D CB 2.308 43.028 40.800 -0.133 0.000 1.168 524 D HN 0.450 nan 8.370 nan 0.000 0.445 525 I N 1.243 121.578 120.570 -0.391 0.000 2.474 525 I HA 0.270 4.440 4.170 0.001 0.000 0.294 525 I C -0.484 175.539 176.117 -0.157 0.000 1.005 525 I CA -0.926 60.151 61.300 -0.372 0.000 1.113 525 I CB 2.119 39.936 38.000 -0.305 0.000 1.289 525 I HN -0.065 nan 8.210 nan 0.000 0.436 526 V N 6.929 126.780 119.914 -0.105 0.000 2.334 526 V HA 0.414 4.535 4.120 0.001 0.000 0.281 526 V C 0.190 176.283 176.094 -0.002 0.000 1.016 526 V CA -0.518 61.752 62.300 -0.049 0.000 0.832 526 V CB 1.206 32.998 31.823 -0.052 0.000 0.999 526 V HN 0.496 nan 8.190 nan 0.000 0.439 527 L N 3.819 125.054 121.223 0.021 0.000 2.448 527 L HA 0.585 4.926 4.340 0.001 0.000 0.258 527 L C 0.811 177.726 176.870 0.075 0.000 1.104 527 L CA -0.974 53.901 54.840 0.058 0.000 0.800 527 L CB 0.899 42.998 42.059 0.066 0.000 1.241 527 L HN 0.534 nan 8.230 nan 0.000 0.472 528 R N 0.121 120.687 120.500 0.111 0.000 2.623 528 R HA 0.129 4.470 4.340 0.001 0.000 0.271 528 R C 0.219 176.644 176.300 0.209 0.000 1.043 528 R CA -0.109 56.078 56.100 0.146 0.000 1.083 528 R CB 0.161 30.573 30.300 0.187 0.000 0.974 528 R HN 0.784 nan 8.270 nan 0.000 0.436 529 G N 1.555 110.410 108.800 0.090 0.000 2.432 529 G HA2 -0.026 3.935 3.960 0.001 0.000 0.239 529 G HA3 -0.026 3.935 3.960 0.001 0.000 0.239 529 G C -0.615 174.435 174.900 0.250 0.000 1.291 529 G CA -0.256 44.899 45.100 0.091 0.000 0.863 529 G HN 0.543 nan 8.290 nan 0.000 0.560 530 Q N 0.620 120.567 119.800 0.244 0.000 2.337 530 Q HA 0.614 4.955 4.340 0.001 0.000 0.266 530 Q C -0.042 175.864 176.000 -0.155 0.000 1.023 530 Q CA -0.966 54.733 55.803 -0.173 0.000 0.829 530 Q CB 1.333 29.994 28.738 -0.129 0.000 1.306 530 Q HN 0.781 nan 8.270 nan 0.000 0.449 531 R N -0.207 120.110 120.500 -0.304 0.000 2.774 531 R HA 0.728 5.069 4.340 0.001 0.000 0.272 531 R C -1.155 174.958 176.300 -0.311 0.000 1.000 531 R CA -0.928 54.983 56.100 -0.315 0.000 0.906 531 R CB 0.631 30.768 30.300 -0.271 0.000 1.227 531 R HN 0.421 nan 8.270 nan 0.000 0.468 532 K N 0.563 120.799 120.400 -0.273 0.000 2.258 532 K HA 0.259 4.580 4.320 0.001 0.000 0.264 532 K C 0.312 176.730 176.600 -0.305 0.000 1.007 532 K CA 0.078 56.225 56.287 -0.234 0.000 0.941 532 K CB -0.076 32.319 32.500 -0.175 0.000 0.966 532 K HN 0.765 nan 8.250 nan 0.000 0.480 533 T N -0.032 114.373 114.554 -0.249 0.000 2.900 533 T HA 0.440 4.791 4.350 0.001 0.000 0.307 533 T C 0.066 174.613 174.700 -0.254 0.000 1.065 533 T CA 0.178 62.122 62.100 -0.260 0.000 1.105 533 T CB 0.042 68.831 68.868 -0.132 0.000 0.979 533 T HN 1.054 nan 8.240 nan 0.000 0.544 534 H N -0.985 118.023 119.070 -0.103 0.000 2.974 534 H HA 0.448 5.005 4.556 0.001 0.000 0.366 534 H C -0.219 175.041 175.328 -0.114 0.000 1.155 534 H CA -2.794 53.092 56.048 -0.270 0.000 1.186 534 H CB -0.115 29.482 29.762 -0.275 0.000 1.799 534 H HN 0.641 nan 8.280 nan 0.000 0.541 535 F N -1.225 118.818 119.950 0.155 0.000 3.093 535 F HA -0.260 4.268 4.527 0.001 0.000 0.283 535 F C 0.091 175.934 175.800 0.072 0.000 0.848 535 F CA 1.138 59.188 58.000 0.084 0.000 1.059 535 F CB -1.486 37.538 39.000 0.040 0.000 1.191 535 F HN 0.625 nan 8.300 nan 0.000 0.514 536 E N 0.969 121.268 120.200 0.165 0.000 2.331 536 E HA 0.195 4.546 4.350 0.001 0.000 0.272 536 E C 0.794 177.442 176.600 0.079 0.000 1.036 536 E CA -0.275 56.190 56.400 0.110 0.000 0.864 536 E CB 0.365 30.101 29.700 0.059 0.000 1.035 536 E HN 0.252 nan 8.360 nan 0.000 0.408 537 N N 0.344 119.086 118.700 0.071 0.000 2.778 537 N HA -0.233 4.508 4.740 0.001 0.000 0.249 537 N C -0.549 174.996 175.510 0.058 0.000 1.069 537 N CA 1.080 54.162 53.050 0.052 0.000 0.831 537 N CB -1.760 36.748 38.487 0.035 0.000 1.142 537 N HN 0.635 nan 8.380 nan 0.000 0.573 538 C N 0.000 119.352 119.300 0.086 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.084 59.018 0.109 0.000 1.963 538 C CB 0.000 27.785 27.740 0.074 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568