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 1ykp_1_H DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRHRH 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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N 0.505 123.323 122.820 -0.003 0.000 2.450 302 A HA 0.589 4.910 4.320 0.002 0.000 0.255 302 A C 0.494 178.082 177.584 0.007 0.000 1.096 302 A CA 0.608 52.645 52.037 0.002 0.000 0.778 302 A CB -0.163 18.836 19.000 -0.002 0.000 1.031 302 A HN 0.897 nan 8.150 nan 0.000 0.494 303 Q N 1.546 121.352 119.800 0.010 0.000 2.245 303 Q HA 0.474 4.815 4.340 0.002 0.000 0.256 303 Q C -0.382 175.628 176.000 0.017 0.000 0.942 303 Q CA -0.287 55.521 55.803 0.009 0.000 0.896 303 Q CB 0.836 29.575 28.738 0.001 0.000 1.272 303 Q HN 0.862 nan 8.270 nan 0.000 0.442 304 D N 0.862 121.271 120.400 0.016 0.000 2.489 304 D HA 0.075 4.717 4.640 0.002 0.000 0.237 304 D C 0.138 176.441 176.300 0.006 0.000 1.212 304 D CA 0.309 54.324 54.000 0.024 0.000 1.058 304 D CB -0.193 40.619 40.800 0.021 0.000 1.098 304 D HN 0.652 nan 8.370 nan 0.000 0.509 305 N N 0.185 118.886 118.700 0.002 0.000 2.171 305 N HA 0.107 4.848 4.740 0.002 0.000 0.212 305 N C -0.475 174.991 175.510 -0.073 0.000 1.184 305 N CA -0.538 52.492 53.050 -0.034 0.000 0.888 305 N CB 0.869 39.334 38.487 -0.037 0.000 1.038 305 N HN -0.028 nan 8.380 nan 0.000 0.517 306 S N 0.043 115.705 115.700 -0.065 0.000 2.566 306 S HA 0.593 5.064 4.470 0.002 0.000 0.298 306 S C -0.713 173.779 174.600 -0.180 0.000 1.083 306 S CA -0.873 57.218 58.200 -0.182 0.000 0.978 306 S CB 1.808 64.855 63.200 -0.257 0.000 1.073 306 S HN 0.051 nan 8.310 nan 0.000 0.491 307 R N 0.730 121.020 120.500 -0.350 0.000 2.803 307 R HA 0.561 4.902 4.340 0.002 0.000 0.276 307 R C -1.670 174.327 176.300 -0.505 0.000 0.978 307 R CA -0.541 55.428 56.100 -0.217 0.000 0.939 307 R CB 0.982 31.200 30.300 -0.136 0.000 1.179 307 R HN 0.533 nan 8.270 nan 0.000 0.472 308 F N 0.469 120.438 119.950 0.032 0.000 2.467 308 F HA 0.291 4.819 4.527 0.002 0.000 0.336 308 F C 0.572 176.400 175.800 0.047 0.000 1.123 308 F CA -1.012 57.018 58.000 0.050 0.000 0.964 308 F CB 1.537 40.561 39.000 0.040 0.000 1.136 308 F HN 0.032 nan 8.300 nan 0.000 0.447 309 V N 4.885 124.889 119.914 0.151 0.000 2.843 309 V HA -0.141 3.980 4.120 0.002 0.000 0.305 309 V C 0.809 176.964 176.094 0.101 0.000 1.120 309 V CA -0.162 62.189 62.300 0.084 0.000 1.254 309 V CB -0.367 31.445 31.823 -0.017 0.000 0.901 309 V HN 0.361 nan 8.190 nan 0.000 0.503 310 I N 4.613 125.228 120.570 0.074 0.000 2.815 310 I HA 0.038 4.210 4.170 0.002 0.000 0.291 310 I C 1.112 177.273 176.117 0.073 0.000 1.209 310 I CA 0.486 61.830 61.300 0.074 0.000 1.431 310 I CB -0.338 37.697 38.000 0.059 0.000 1.351 310 I HN 0.665 nan 8.210 nan 0.000 0.585 311 R N 3.327 123.880 120.500 0.088 0.000 2.543 311 R HA 0.049 4.390 4.340 0.002 0.000 0.277 311 R C -0.072 176.314 176.300 0.144 0.000 1.074 311 R CA -0.498 55.678 56.100 0.127 0.000 1.076 311 R CB 0.398 30.773 30.300 0.125 0.000 0.993 311 R HN 0.458 nan 8.270 nan 0.000 0.459 312 D N 2.326 122.838 120.400 0.186 0.000 2.422 312 D HA 0.046 4.687 4.640 0.002 0.000 0.227 312 D C 0.495 176.985 176.300 0.317 0.000 1.190 312 D CA -0.099 54.012 54.000 0.184 0.000 0.905 312 D CB 0.494 41.347 40.800 0.089 0.000 1.034 312 D HN 0.343 nan 8.370 nan 0.000 0.507 313 R N 2.327 122.966 120.500 0.232 0.000 2.357 313 R HA 0.037 4.378 4.340 0.002 0.000 0.202 313 R C 0.968 177.386 176.300 0.197 0.000 1.047 313 R CA 0.313 56.545 56.100 0.221 0.000 1.034 313 R CB 0.237 30.616 30.300 0.131 0.000 0.875 313 R HN 0.375 nan 8.270 nan 0.000 0.473 314 N N -0.493 118.325 118.700 0.196 0.000 2.392 314 N HA -0.110 4.631 4.740 0.002 0.000 0.177 314 N C 0.994 176.635 175.510 0.217 0.000 1.066 314 N CA 0.428 53.578 53.050 0.166 0.000 0.895 314 N CB 0.175 38.743 38.487 0.135 0.000 0.988 314 N HN 0.408 nan 8.380 nan 0.000 0.457 315 W N 2.071 123.386 121.300 0.024 0.000 2.481 315 W HA 0.002 4.662 4.660 -0.000 0.000 0.293 315 W C 0.491 176.956 176.519 -0.091 0.000 1.201 315 W CA 0.671 57.986 57.345 -0.052 0.000 1.328 315 W CB -0.132 29.265 29.460 -0.106 0.000 1.112 315 W HN 0.001 nan 8.180 nan 0.000 0.546 316 H N 1.528 120.702 119.070 0.172 0.000 2.671 316 H HA 0.083 4.640 4.556 0.003 0.000 0.372 316 H C -1.686 173.642 175.328 -0.001 0.000 1.227 316 H CA -0.669 55.411 56.048 0.053 0.000 1.426 316 H CB -0.120 29.710 29.762 0.114 0.000 1.480 316 H HN -0.118 nan 8.280 nan 0.000 0.611 317 P HA -0.021 nan 4.420 nan 0.000 0.268 317 P C 0.141 177.501 177.300 0.101 0.000 1.208 317 P CA -0.131 63.016 63.100 0.077 0.000 0.777 317 P CB 1.117 32.867 31.700 0.083 0.000 0.875 318 K N 1.069 121.515 120.400 0.077 0.000 2.140 318 K HA 0.286 4.607 4.320 0.002 0.000 0.237 318 K C 1.544 178.187 176.600 0.070 0.000 1.045 318 K CA -0.314 56.017 56.287 0.072 0.000 0.896 318 K CB 0.097 32.630 32.500 0.056 0.000 1.122 318 K HN 0.427 nan 8.250 nan 0.000 0.503 319 A N 0.626 123.479 122.820 0.054 0.000 1.872 319 A HA -0.078 4.243 4.320 0.002 0.000 0.214 319 A C 0.833 178.441 177.584 0.039 0.000 1.187 319 A CA 0.959 53.023 52.037 0.045 0.000 0.614 319 A CB -0.170 18.848 19.000 0.029 0.000 0.826 319 A HN 0.402 nan 8.150 nan 0.000 0.442 320 L N 1.958 123.201 121.223 0.033 0.000 2.259 320 L HA 0.464 4.805 4.340 0.002 0.000 0.288 320 L C -0.220 176.674 176.870 0.039 0.000 1.051 320 L CA 0.602 55.457 54.840 0.024 0.000 0.824 320 L CB 0.793 42.860 42.059 0.014 0.000 1.206 320 L HN 0.226 nan 8.230 nan 0.000 0.429 321 T N 2.425 117.012 114.554 0.055 0.000 3.209 321 T HA 0.389 4.740 4.350 0.002 0.000 0.366 321 T C -1.961 172.790 174.700 0.085 0.000 1.293 321 T CA -1.451 60.697 62.100 0.081 0.000 1.417 321 T CB 0.842 69.789 68.868 0.132 0.000 1.013 321 T HN 0.400 nan 8.240 nan 0.000 0.572 322 P HA -0.124 nan 4.420 nan 0.000 0.219 322 P C 0.880 178.208 177.300 0.048 0.000 1.144 322 P CA 1.081 64.199 63.100 0.030 0.000 0.806 322 P CB 0.139 31.847 31.700 0.014 0.000 0.771 323 D N -2.516 117.931 120.400 0.077 0.000 2.224 323 D HA -0.103 4.538 4.640 0.002 0.000 0.205 323 D C 0.413 176.806 176.300 0.154 0.000 0.965 323 D CA 0.776 54.822 54.000 0.077 0.000 0.852 323 D CB -0.533 40.303 40.800 0.061 0.000 0.947 323 D HN 0.216 nan 8.370 nan 0.000 0.494 324 Y N 2.358 122.694 120.300 0.060 0.000 2.535 324 Y HA 0.197 4.748 4.550 0.002 0.000 0.349 324 Y C 1.093 177.044 175.900 0.084 0.000 0.992 324 Y CA -1.042 57.139 58.100 0.135 0.000 1.248 324 Y CB 0.036 38.598 38.460 0.169 0.000 1.124 324 Y HN -0.275 nan 8.280 nan 0.000 0.520 325 K N 2.014 122.481 120.400 0.111 0.000 2.074 325 K HA -0.158 4.163 4.320 0.002 0.000 0.209 325 K C 1.583 178.095 176.600 -0.146 0.000 1.048 325 K CA 2.178 58.447 56.287 -0.030 0.000 0.926 325 K CB 0.037 32.520 32.500 -0.028 0.000 0.713 325 K HN 0.598 nan 8.250 nan 0.000 0.444 326 T N 0.675 115.068 114.554 -0.268 0.000 2.929 326 T HA -0.116 4.236 4.350 0.002 0.000 0.271 326 T C 1.892 176.358 174.700 -0.389 0.000 1.085 326 T CA 1.502 63.413 62.100 -0.315 0.000 1.125 326 T CB -0.204 68.529 68.868 -0.224 0.000 0.874 326 T HN 0.380 nan 8.240 nan 0.000 0.494 327 S N 0.664 116.032 115.700 -0.553 0.000 2.515 327 S HA 0.051 4.522 4.470 0.002 0.000 0.231 327 S C 1.909 176.422 174.600 -0.145 0.000 0.987 327 S CA 0.233 58.242 58.200 -0.318 0.000 0.936 327 S CB -0.636 62.426 63.200 -0.230 0.000 0.766 327 S HN 0.473 nan 8.310 nan 0.000 0.528 328 I N 1.878 122.374 120.570 -0.122 0.000 2.163 328 I HA -0.068 4.103 4.170 0.002 0.000 0.240 328 I C 2.859 178.943 176.117 -0.054 0.000 1.081 328 I CA 1.461 62.721 61.300 -0.066 0.000 1.353 328 I CB -0.387 37.583 38.000 -0.051 0.000 1.054 328 I HN 0.456 nan 8.210 nan 0.000 0.407 329 A N -0.055 122.728 122.820 -0.060 0.000 2.218 329 A HA 0.103 4.424 4.320 0.002 0.000 0.209 329 A C 1.622 179.181 177.584 -0.041 0.000 1.168 329 A CA 0.303 52.315 52.037 -0.043 0.000 0.804 329 A CB -0.193 18.785 19.000 -0.037 0.000 0.834 329 A HN 0.299 nan 8.150 nan 0.000 0.482 330 R N 0.805 121.272 120.500 -0.055 0.000 2.935 330 R HA 0.212 4.553 4.340 0.002 0.000 0.354 330 R C -0.759 175.520 176.300 -0.034 0.000 1.206 330 R CA 0.344 56.418 56.100 -0.044 0.000 1.082 330 R CB 0.312 30.578 30.300 -0.055 0.000 1.431 330 R HN 0.437 nan 8.270 nan 0.000 0.582 331 S N -0.610 115.075 115.700 -0.025 0.000 2.614 331 S HA 0.499 4.970 4.470 0.002 0.000 0.288 331 S C -2.706 171.891 174.600 -0.005 0.000 1.137 331 S CA -1.777 56.415 58.200 -0.012 0.000 0.992 331 S CB 2.150 65.343 63.200 -0.013 0.000 1.026 331 S HN -0.088 nan 8.310 nan 0.000 0.486 332 P HA 0.246 nan 4.420 nan 0.000 0.261 332 P C 0.498 177.800 177.300 0.004 0.000 1.183 332 P CA -0.351 62.751 63.100 0.002 0.000 0.761 332 P CB 0.445 32.149 31.700 0.006 0.000 0.785 333 R N 1.065 121.566 120.500 0.002 0.000 2.200 333 R HA 0.050 4.391 4.340 0.002 0.000 0.208 333 R C 0.722 177.026 176.300 0.006 0.000 1.033 333 R CA 0.784 56.886 56.100 0.004 0.000 1.000 333 R CB -0.126 30.175 30.300 0.001 0.000 0.906 333 R HN 0.572 nan 8.270 nan 0.000 0.462 334 Q N 0.106 119.910 119.800 0.006 0.000 2.260 334 Q HA 0.438 4.780 4.340 0.002 0.000 0.238 334 Q C -0.321 175.686 176.000 0.011 0.000 0.948 334 Q CA -0.430 55.378 55.803 0.008 0.000 0.895 334 Q CB 1.132 29.875 28.738 0.007 0.000 1.218 334 Q HN 0.077 nan 8.270 nan 0.000 0.470 335 A N 1.899 124.727 122.820 0.012 0.000 2.445 335 A HA 0.284 4.605 4.320 0.002 0.000 0.242 335 A C 0.129 177.722 177.584 0.015 0.000 1.075 335 A CA -0.404 51.642 52.037 0.015 0.000 0.777 335 A CB 0.057 19.067 19.000 0.016 0.000 1.013 335 A HN 0.673 nan 8.150 nan 0.000 0.493 336 L N 1.789 123.022 121.223 0.017 0.000 2.485 336 L HA 0.106 4.447 4.340 0.002 0.000 0.275 336 L C -0.198 176.682 176.870 0.016 0.000 1.207 336 L CA -0.224 54.625 54.840 0.015 0.000 0.855 336 L CB 0.444 42.513 42.059 0.017 0.000 1.114 336 L HN 0.426 nan 8.230 nan 0.000 0.485 337 V N 2.350 122.273 119.914 0.015 0.000 2.364 337 V HA 0.119 4.241 4.120 0.002 0.000 0.272 337 V C 0.448 176.553 176.094 0.018 0.000 1.036 337 V CA -0.429 61.880 62.300 0.016 0.000 0.880 337 V CB 1.159 32.990 31.823 0.014 0.000 0.991 337 V HN 0.783 nan 8.190 nan 0.000 0.460 338 S N 6.656 122.368 115.700 0.021 0.000 2.510 338 S HA 0.536 5.007 4.470 0.002 0.000 0.279 338 S C -0.046 174.569 174.600 0.024 0.000 1.284 338 S CA -0.206 58.008 58.200 0.024 0.000 1.059 338 S CB 0.094 63.310 63.200 0.027 0.000 0.901 338 S HN 0.675 nan 8.310 nan 0.000 0.491 339 I N 0.593 121.179 120.570 0.026 0.000 2.892 339 I HA 0.702 4.873 4.170 0.002 0.000 0.306 339 I C -2.491 173.646 176.117 0.032 0.000 1.078 339 I CA -2.716 58.599 61.300 0.026 0.000 1.032 339 I CB 1.103 39.116 38.000 0.022 0.000 1.229 339 I HN 0.310 nan 8.210 nan 0.000 0.435 340 P HA 0.221 nan 4.420 nan 0.000 0.274 340 P C -1.223 176.103 177.300 0.044 0.000 1.246 340 P CA -0.317 62.807 63.100 0.040 0.000 0.795 340 P CB 0.551 32.272 31.700 0.036 0.000 1.006 341 Q N 0.360 120.193 119.800 0.055 0.000 2.295 341 Q HA 0.336 4.678 4.340 0.002 0.000 0.259 341 Q C 0.457 176.490 176.000 0.057 0.000 0.976 341 Q CA -0.155 55.689 55.803 0.068 0.000 0.923 341 Q CB 0.729 29.529 28.738 0.102 0.000 1.185 341 Q HN 0.575 nan 8.270 nan 0.000 0.410 342 S N 1.748 117.478 115.700 0.049 0.000 2.801 342 S HA 0.390 4.861 4.470 0.002 0.000 0.312 342 S C 0.848 175.475 174.600 0.044 0.000 1.112 342 S CA -0.869 57.355 58.200 0.040 0.000 0.943 342 S CB 0.528 63.745 63.200 0.029 0.000 1.269 342 S HN 0.750 nan 8.310 nan 0.000 0.558 343 I N 1.104 121.695 120.570 0.034 0.000 2.567 343 I HA -0.143 4.028 4.170 0.002 0.000 0.257 343 I C 1.928 178.059 176.117 0.024 0.000 1.184 343 I CA 1.054 62.374 61.300 0.033 0.000 1.451 343 I CB -0.402 37.612 38.000 0.022 0.000 1.089 343 I HN 0.728 nan 8.210 nan 0.000 0.441 344 S N 0.643 116.354 115.700 0.018 0.000 2.419 344 S HA -0.202 4.270 4.470 0.002 0.000 0.235 344 S C 1.566 176.168 174.600 0.004 0.000 1.019 344 S CA 1.551 59.757 58.200 0.010 0.000 0.982 344 S CB -0.123 63.081 63.200 0.008 0.000 0.789 344 S HN 0.545 nan 8.310 nan 0.000 0.490 345 E N -0.098 120.110 120.200 0.013 0.000 2.340 345 E HA 0.040 4.391 4.350 0.002 0.000 0.198 345 E C 2.041 178.635 176.600 -0.010 0.000 0.961 345 E CA 0.876 57.275 56.400 -0.002 0.000 0.905 345 E CB -0.038 29.671 29.700 0.015 0.000 0.884 345 E HN 0.565 nan 8.360 nan 0.000 0.491 346 T N -1.408 113.186 114.554 0.067 0.000 3.107 346 T HA 0.063 4.415 4.350 0.002 0.000 0.249 346 T C 0.825 175.608 174.700 0.139 0.000 1.096 346 T CA 0.224 62.432 62.100 0.179 0.000 1.012 346 T CB -0.350 68.686 68.868 0.281 0.000 0.977 346 T HN 0.107 nan 8.240 nan 0.000 0.527 347 T N -1.567 113.009 114.554 0.038 0.000 2.940 347 T HA 0.782 5.133 4.350 0.002 0.000 0.288 347 T C -0.023 174.656 174.700 -0.035 0.000 1.033 347 T CA -0.534 61.574 62.100 0.014 0.000 1.033 347 T CB 1.889 70.762 68.868 0.009 0.000 1.079 347 T HN 0.531 nan 8.240 nan 0.000 0.496 348 G N 1.060 109.833 108.800 -0.044 0.000 2.579 348 G HA2 0.615 4.576 3.960 0.002 0.000 0.292 348 G HA3 0.615 4.576 3.960 0.002 0.000 0.292 348 G C -3.156 171.674 174.900 -0.117 0.000 1.484 348 G CA -1.171 43.888 45.100 -0.067 0.000 0.813 348 G HN 0.782 nan 8.290 nan 0.000 0.515 349 P HA 0.205 nan 4.420 nan 0.000 0.267 349 P C -0.887 176.085 177.300 -0.547 0.000 1.200 349 P CA -0.332 62.514 63.100 -0.424 0.000 0.772 349 P CB 0.966 32.295 31.700 -0.618 0.000 0.855 350 N N 1.643 120.022 118.700 -0.535 0.000 2.407 350 N HA 0.199 4.940 4.740 0.002 0.000 0.277 350 N C -0.749 174.471 175.510 -0.484 0.000 0.995 350 N CA -0.702 52.131 53.050 -0.361 0.000 0.903 350 N CB 0.249 38.642 38.487 -0.158 0.000 1.218 350 N HN 0.184 nan 8.380 nan 0.000 0.487 351 F N 1.558 121.517 119.950 0.014 0.000 2.664 351 F HA 0.211 4.739 4.527 0.002 0.000 0.301 351 F C 2.026 177.821 175.800 -0.009 0.000 1.126 351 F CA -0.309 57.701 58.000 0.018 0.000 1.373 351 F CB 0.213 39.268 39.000 0.092 0.000 1.042 351 F HN 0.432 nan 8.300 nan 0.000 0.535 352 S N -0.424 115.251 115.700 -0.041 0.000 2.380 352 S HA -0.265 4.206 4.470 0.002 0.000 0.229 352 S C 1.175 175.591 174.600 -0.305 0.000 1.043 352 S CA 1.661 59.743 58.200 -0.197 0.000 1.038 352 S CB -0.481 62.462 63.200 -0.428 0.000 0.872 352 S HN 0.577 nan 8.310 nan 0.000 0.456 353 H N -0.444 118.701 119.070 0.126 0.000 2.567 353 H HA 0.405 4.962 4.556 0.002 0.000 0.294 353 H C -0.126 175.224 175.328 0.036 0.000 1.050 353 H CA -0.527 55.569 56.048 0.080 0.000 1.168 353 H CB -0.087 29.701 29.762 0.043 0.000 1.422 353 H HN 0.166 nan 8.280 nan 0.000 0.562 354 L N 1.315 122.541 121.223 0.005 0.000 2.439 354 L HA 0.302 4.644 4.340 0.002 0.000 0.269 354 L C 0.901 177.557 176.870 -0.356 0.000 1.179 354 L CA -0.058 54.659 54.840 -0.205 0.000 0.828 354 L CB 0.743 42.586 42.059 -0.360 0.000 1.106 354 L HN 0.268 nan 8.230 nan 0.000 0.467 355 G N 4.218 112.836 108.800 -0.304 0.000 2.457 355 G HA2 0.364 4.325 3.960 0.002 0.000 0.316 355 G HA3 0.364 4.325 3.960 0.002 0.000 0.316 355 G C -0.837 173.912 174.900 -0.252 0.000 1.030 355 G CA -0.347 44.649 45.100 -0.173 0.000 1.073 355 G HN 0.363 nan 8.290 nan 0.000 0.430 356 F N 1.863 121.835 119.950 0.036 0.000 2.396 356 F HA 0.463 4.991 4.527 0.002 0.000 0.343 356 F C 1.367 177.184 175.800 0.029 0.000 1.104 356 F CA -0.318 57.703 58.000 0.034 0.000 1.161 356 F CB 1.467 40.484 39.000 0.029 0.000 1.146 356 F HN 0.542 nan 8.300 nan 0.000 0.522 357 G N 1.228 110.167 108.800 0.232 0.000 2.630 357 G HA2 0.279 4.240 3.960 0.002 0.000 0.236 357 G HA3 0.279 4.240 3.960 0.002 0.000 0.236 357 G C 0.868 175.832 174.900 0.108 0.000 1.248 357 G CA -0.021 45.162 45.100 0.139 0.000 0.844 357 G HN 0.935 nan 8.290 nan 0.000 0.588 358 A N 0.341 123.132 122.820 -0.049 0.000 1.902 358 A HA -0.074 4.247 4.320 0.002 0.000 0.217 358 A C 1.646 179.096 177.584 -0.222 0.000 1.181 358 A CA 1.435 53.349 52.037 -0.206 0.000 0.623 358 A CB -0.336 18.402 19.000 -0.437 0.000 0.818 358 A HN 0.674 nan 8.150 nan 0.000 0.443 359 H N -0.700 118.482 119.070 0.186 0.000 2.488 359 H HA 0.163 4.721 4.556 0.002 0.000 0.294 359 H C 0.188 175.611 175.328 0.157 0.000 1.088 359 H CA -0.077 56.042 56.048 0.119 0.000 1.086 359 H CB 0.018 29.813 29.762 0.055 0.000 1.569 359 H HN 0.411 nan 8.280 nan 0.000 0.548 360 D N 0.200 120.808 120.400 0.346 0.000 2.218 360 D HA -0.115 4.526 4.640 0.002 0.000 0.204 360 D C 1.753 178.295 176.300 0.404 0.000 0.976 360 D CA 1.108 55.316 54.000 0.347 0.000 0.853 360 D CB -0.004 41.028 40.800 0.387 0.000 0.939 360 D HN 0.766 nan 8.370 nan 0.000 0.481 361 H N -2.594 116.641 119.070 0.274 0.000 2.551 361 H HA 0.229 4.786 4.556 0.002 0.000 0.271 361 H C -0.085 175.493 175.328 0.418 0.000 0.984 361 H CA -0.330 55.974 56.048 0.427 0.000 1.164 361 H CB 0.340 30.186 29.762 0.139 0.000 1.437 361 H HN -0.196 nan 8.280 nan 0.000 0.550 362 D N 1.217 121.474 120.400 -0.238 0.000 2.473 362 D HA 0.082 4.723 4.640 0.002 0.000 0.226 362 D C 0.250 176.579 176.300 0.048 0.000 1.089 362 D CA -0.573 53.356 54.000 -0.119 0.000 0.883 362 D CB 1.013 41.657 40.800 -0.260 0.000 1.029 362 D HN 0.204 nan 8.370 nan 0.000 0.517 363 L N 3.432 124.714 121.223 0.099 0.000 2.610 363 L HA 0.050 4.391 4.340 0.002 0.000 0.232 363 L C 1.814 178.793 176.870 0.181 0.000 1.149 363 L CA 0.403 55.304 54.840 0.103 0.000 0.872 363 L CB -0.153 41.970 42.059 0.106 0.000 0.992 363 L HN 0.421 nan 8.230 nan 0.000 0.447 364 L N -1.568 119.736 121.223 0.135 0.000 2.416 364 L HA 0.084 4.426 4.340 0.002 0.000 0.216 364 L C 1.676 178.585 176.870 0.065 0.000 1.098 364 L CA 1.320 56.236 54.840 0.127 0.000 0.840 364 L CB 0.028 42.135 42.059 0.080 0.000 0.981 364 L HN 0.185 nan 8.230 nan 0.000 0.462 365 L N -1.090 120.134 121.223 0.003 0.000 2.717 365 L HA 0.133 4.474 4.340 0.002 0.000 0.239 365 L C 1.535 178.402 176.870 -0.004 0.000 1.086 365 L CA 0.229 55.021 54.840 -0.079 0.000 0.897 365 L CB -0.280 41.569 42.059 -0.351 0.000 1.214 365 L HN 0.295 nan 8.230 nan 0.000 0.508 366 N N 0.359 119.114 118.700 0.092 0.000 2.573 366 N HA -0.199 4.542 4.740 0.002 0.000 0.187 366 N C 1.195 176.819 175.510 0.191 0.000 1.107 366 N CA 1.137 54.278 53.050 0.151 0.000 0.918 366 N CB -0.166 38.416 38.487 0.158 0.000 0.966 366 N HN 0.313 nan 8.380 nan 0.000 0.448 367 F N 1.120 121.055 119.950 -0.024 0.000 2.534 367 F HA 0.285 4.814 4.527 0.002 0.000 0.274 367 F C 0.213 176.010 175.800 -0.006 0.000 0.917 367 F CA 0.123 58.103 58.000 -0.034 0.000 1.145 367 F CB -0.367 38.587 39.000 -0.077 0.000 1.145 367 F HN 0.130 nan 8.300 nan 0.000 0.746 368 N N 2.295 121.094 118.700 0.165 0.000 2.692 368 N HA -0.277 4.465 4.740 0.002 0.000 0.293 368 N C -1.091 174.376 175.510 -0.072 0.000 1.484 368 N CA 0.889 53.972 53.050 0.056 0.000 1.129 368 N CB -0.424 38.085 38.487 0.036 0.000 1.004 368 N HN 0.567 nan 8.380 nan 0.000 0.509 369 N N 2.308 120.999 118.700 -0.016 0.000 2.599 369 N HA 0.200 4.941 4.740 0.002 0.000 0.309 369 N C 0.234 175.739 175.510 -0.009 0.000 1.743 369 N CA 0.485 53.505 53.050 -0.049 0.000 0.918 369 N CB 0.224 38.673 38.487 -0.064 0.000 1.339 369 N HN 0.849 nan 8.380 nan 0.000 0.493 370 G N 0.356 109.149 108.800 -0.010 0.000 2.368 370 G HA2 -0.098 3.863 3.960 0.002 0.000 0.290 370 G HA3 -0.098 3.863 3.960 0.002 0.000 0.290 370 G C 0.165 175.073 174.900 0.013 0.000 1.098 370 G CA 0.074 45.172 45.100 -0.002 0.000 1.073 370 G HN 0.668 nan 8.290 nan 0.000 0.511 371 G N -1.391 107.424 108.800 0.025 0.000 2.466 371 G HA2 0.631 4.592 3.960 0.002 0.000 0.291 371 G HA3 0.631 4.592 3.960 0.002 0.000 0.291 371 G C -1.487 173.443 174.900 0.051 0.000 1.460 371 G CA -0.874 44.247 45.100 0.035 0.000 0.791 371 G HN 0.806 nan 8.290 nan 0.000 0.505 372 L N 1.918 123.166 121.223 0.042 0.000 2.325 372 L HA 0.617 4.958 4.340 0.002 0.000 0.279 372 L C -1.674 175.227 176.870 0.052 0.000 1.054 372 L CA -2.221 52.645 54.840 0.043 0.000 0.804 372 L CB 1.136 43.208 42.059 0.020 0.000 1.200 372 L HN 0.339 nan 8.230 nan 0.000 0.436 373 P HA 0.242 nan 4.420 nan 0.000 0.274 373 P C -0.399 176.869 177.300 -0.054 0.000 1.237 373 P CA -0.325 62.792 63.100 0.029 0.000 0.793 373 P CB 0.833 32.564 31.700 0.053 0.000 0.977 374 I N 0.837 121.355 120.570 -0.086 0.000 2.441 374 I HA 0.538 4.709 4.170 0.002 0.000 0.287 374 I C 1.076 177.092 176.117 -0.169 0.000 1.049 374 I CA 1.035 62.275 61.300 -0.101 0.000 1.381 374 I CB 0.380 38.335 38.000 -0.075 0.000 1.409 374 I HN 0.654 nan 8.210 nan 0.000 0.523 375 G N 4.523 113.241 108.800 -0.136 0.000 2.359 375 G HA2 -0.012 3.950 3.960 0.002 0.000 0.314 375 G HA3 -0.012 3.950 3.960 0.002 0.000 0.314 375 G C -1.294 173.531 174.900 -0.125 0.000 1.364 375 G CA -1.016 43.989 45.100 -0.160 0.000 0.978 375 G HN 0.521 nan 8.290 nan 0.000 0.615 376 E N 0.645 120.769 120.200 -0.126 0.000 2.328 376 E HA 0.251 4.602 4.350 0.002 0.000 0.265 376 E C 0.455 177.017 176.600 -0.064 0.000 1.057 376 E CA 0.185 56.533 56.400 -0.087 0.000 0.916 376 E CB 0.475 30.114 29.700 -0.103 0.000 0.993 376 E HN 0.362 nan 8.360 nan 0.000 0.446 377 R N 3.426 123.909 120.500 -0.027 0.000 2.347 377 R HA 0.335 4.676 4.340 0.002 0.000 0.304 377 R C 0.142 176.469 176.300 0.046 0.000 1.072 377 R CA 0.033 56.135 56.100 0.004 0.000 0.980 377 R CB 0.110 30.418 30.300 0.012 0.000 0.986 377 R HN 0.491 nan 8.270 nan 0.000 0.448 378 I N -1.072 119.548 120.570 0.084 0.000 3.074 378 I HA 0.577 4.748 4.170 0.002 0.000 0.310 378 I C -0.700 175.530 176.117 0.189 0.000 1.153 378 I CA -1.275 60.120 61.300 0.158 0.000 0.993 378 I CB 2.069 40.214 38.000 0.242 0.000 1.237 378 I HN 0.389 nan 8.210 nan 0.000 0.443 379 I N 3.430 124.131 120.570 0.218 0.000 2.406 379 I HA 0.449 4.620 4.170 0.002 0.000 0.290 379 I C -0.904 175.394 176.117 0.302 0.000 0.999 379 I CA -1.020 60.414 61.300 0.224 0.000 1.124 379 I CB 2.153 40.242 38.000 0.149 0.000 1.289 379 I HN 0.300 nan 8.210 nan 0.000 0.441 380 V N 6.203 126.340 119.914 0.371 0.000 2.334 380 V HA 0.754 4.876 4.120 0.002 0.000 0.281 380 V C 0.141 176.446 176.094 0.351 0.000 1.016 380 V CA -0.249 62.319 62.300 0.447 0.000 0.832 380 V CB 1.119 33.274 31.823 0.553 0.000 0.999 380 V HN 0.846 nan 8.190 nan 0.000 0.439 381 A N 3.672 126.569 122.820 0.128 0.000 2.486 381 A HA 1.092 5.413 4.320 0.002 0.000 0.289 381 A C 0.114 177.460 177.584 -0.396 0.000 1.176 381 A CA -0.064 51.812 52.037 -0.267 0.000 0.757 381 A CB 2.173 21.085 19.000 -0.146 0.000 1.337 381 A HN 1.422 nan 8.150 nan 0.000 0.423 382 G N -0.564 107.828 108.800 -0.680 0.000 2.399 382 G HA2 0.513 4.475 3.960 0.002 0.000 0.256 382 G HA3 0.513 4.475 3.960 0.002 0.000 0.256 382 G C -1.517 173.336 174.900 -0.078 0.000 1.236 382 G CA -0.470 44.505 45.100 -0.208 0.000 0.914 382 G HN 0.791 nan 8.290 nan 0.000 0.482 383 R N -0.874 119.633 120.500 0.012 0.000 2.651 383 R HA 0.604 4.946 4.340 0.002 0.000 0.278 383 R C -1.638 174.629 176.300 -0.056 0.000 1.010 383 R CA -0.569 55.419 56.100 -0.186 0.000 0.896 383 R CB 2.441 32.435 30.300 -0.509 0.000 1.211 383 R HN 0.431 nan 8.270 nan 0.000 0.456 384 V N 5.014 124.893 119.914 -0.057 0.000 2.328 384 V HA 0.364 4.486 4.120 0.002 0.000 0.278 384 V C 0.087 176.138 176.094 -0.072 0.000 1.021 384 V CA -0.502 61.769 62.300 -0.047 0.000 0.838 384 V CB 1.232 33.052 31.823 -0.005 0.000 0.999 384 V HN 0.544 nan 8.190 nan 0.000 0.447 385 V N 2.151 122.025 119.914 -0.066 0.000 3.074 385 V HA 0.828 4.950 4.120 0.002 0.000 0.314 385 V C -0.329 175.762 176.094 -0.004 0.000 1.117 385 V CA -0.776 61.500 62.300 -0.040 0.000 1.014 385 V CB 2.231 34.019 31.823 -0.059 0.000 1.057 385 V HN 0.750 nan 8.190 nan 0.000 0.438 386 D N 1.225 121.646 120.400 0.036 0.000 2.469 386 D HA 0.210 4.851 4.640 0.002 0.000 0.278 386 D C 0.679 176.984 176.300 0.010 0.000 1.231 386 D CA -0.121 53.916 54.000 0.063 0.000 1.075 386 D CB 0.635 41.519 40.800 0.140 0.000 1.121 386 D HN 0.639 nan 8.370 nan 0.000 0.571 387 Q N -1.769 118.003 119.800 -0.047 0.000 2.451 387 Q HA 0.010 4.351 4.340 0.002 0.000 0.206 387 Q C 0.755 176.613 176.000 -0.236 0.000 0.947 387 Q CA 0.480 56.170 55.803 -0.188 0.000 0.937 387 Q CB -0.077 28.477 28.738 -0.308 0.000 1.025 387 Q HN 0.495 nan 8.270 nan 0.000 0.511 388 Y N -1.111 119.171 120.300 -0.031 0.000 2.462 388 Y HA 0.203 4.754 4.550 0.002 0.000 0.261 388 Y C 1.471 177.352 175.900 -0.032 0.000 1.146 388 Y CA 0.266 58.346 58.100 -0.033 0.000 1.283 388 Y CB 1.101 39.540 38.460 -0.035 0.000 1.090 388 Y HN 0.167 nan 8.280 nan 0.000 0.526 389 G N 0.673 109.531 108.800 0.096 0.000 2.131 389 G HA2 -0.257 3.704 3.960 0.002 0.000 0.223 389 G HA3 -0.257 3.704 3.960 0.002 0.000 0.223 389 G C 0.115 175.035 174.900 0.032 0.000 0.990 389 G CA -0.377 44.745 45.100 0.037 0.000 0.671 389 G HN 0.254 nan 8.290 nan 0.000 0.521 390 K N 0.624 121.056 120.400 0.054 0.000 2.143 390 K HA 0.462 4.783 4.320 0.002 0.000 0.272 390 K C -2.409 174.196 176.600 0.008 0.000 1.001 390 K CA -1.960 54.343 56.287 0.027 0.000 0.915 390 K CB 1.249 33.771 32.500 0.037 0.000 1.047 390 K HN -0.004 nan 8.250 nan 0.000 0.458 391 P HA 0.025 nan 4.420 nan 0.000 0.271 391 P C -1.147 176.146 177.300 -0.012 0.000 1.218 391 P CA -0.320 62.754 63.100 -0.044 0.000 0.780 391 P CB 0.743 32.408 31.700 -0.058 0.000 0.901 392 V N 5.417 125.322 119.914 -0.015 0.000 2.294 392 V HA 0.297 4.418 4.120 0.002 0.000 0.272 392 V C -1.841 174.264 176.094 0.018 0.000 1.027 392 V CA -1.619 60.693 62.300 0.021 0.000 0.823 392 V CB 0.849 32.696 31.823 0.040 0.000 1.030 392 V HN 0.572 nan 8.190 nan 0.000 0.457 393 P HA 0.320 nan 4.420 nan 0.000 0.281 393 P C -0.232 177.094 177.300 0.043 0.000 1.264 393 P CA -0.621 62.497 63.100 0.030 0.000 0.824 393 P CB 0.538 32.254 31.700 0.027 0.000 1.092 394 N N -2.460 116.265 118.700 0.043 0.000 2.707 394 N HA -0.160 4.581 4.740 0.002 0.000 0.253 394 N C -0.320 175.250 175.510 0.099 0.000 0.998 394 N CA 0.779 53.862 53.050 0.055 0.000 0.751 394 N CB -1.669 36.844 38.487 0.042 0.000 0.920 394 N HN 0.425 nan 8.380 nan 0.000 0.539 395 T N 0.250 114.869 114.554 0.108 0.000 2.895 395 T HA 0.546 4.897 4.350 0.002 0.000 0.283 395 T C -0.374 174.426 174.700 0.167 0.000 1.014 395 T CA -0.769 61.424 62.100 0.155 0.000 1.037 395 T CB 1.112 70.047 68.868 0.112 0.000 1.006 395 T HN 0.237 nan 8.240 nan 0.000 0.468 396 L N 5.349 126.709 121.223 0.228 0.000 2.305 396 L HA 0.652 4.993 4.340 0.002 0.000 0.281 396 L C -1.053 175.888 176.870 0.119 0.000 1.085 396 L CA 0.007 54.940 54.840 0.156 0.000 0.813 396 L CB 0.820 42.892 42.059 0.021 0.000 1.157 396 L HN 0.367 nan 8.230 nan 0.000 0.436 397 V N 5.303 125.295 119.914 0.130 0.000 2.444 397 V HA 0.522 4.643 4.120 0.002 0.000 0.294 397 V C -0.353 175.895 176.094 0.256 0.000 1.022 397 V CA -0.640 61.766 62.300 0.177 0.000 0.850 397 V CB 1.542 33.436 31.823 0.119 0.000 0.992 397 V HN 0.835 nan 8.190 nan 0.000 0.426 398 E N 4.799 125.104 120.200 0.175 0.000 2.277 398 E HA 0.870 5.221 4.350 0.002 0.000 0.266 398 E C -0.861 175.697 176.600 -0.070 0.000 0.901 398 E CA -0.884 55.593 56.400 0.129 0.000 0.782 398 E CB 2.673 32.465 29.700 0.153 0.000 1.228 398 E HN 0.746 nan 8.360 nan 0.000 0.424 399 M N -0.077 119.398 119.600 -0.208 0.000 2.578 399 M HA 0.743 5.224 4.480 0.002 0.000 0.276 399 M C -2.021 174.173 176.300 -0.177 0.000 1.245 399 M CA -0.744 54.225 55.300 -0.552 0.000 0.871 399 M CB 1.589 33.432 32.600 -1.261 0.000 1.722 399 M HN 0.590 nan 8.290 nan 0.000 0.473 400 W N 0.524 121.649 121.300 -0.292 0.000 3.363 400 W HA 0.799 5.461 4.660 0.003 0.000 0.306 400 W C -2.106 174.393 176.519 -0.033 0.000 1.253 400 W CA -0.407 56.846 57.345 -0.153 0.000 1.195 400 W CB 0.663 30.059 29.460 -0.107 0.000 1.366 400 W HN 1.166 nan 8.180 nan 0.000 0.551 401 Q N 2.098 121.936 119.800 0.063 0.000 2.590 401 Q HA 0.814 5.155 4.340 0.002 0.000 0.295 401 Q C -0.981 175.060 176.000 0.069 0.000 0.973 401 Q CA -1.179 54.647 55.803 0.037 0.000 0.768 401 Q CB 1.784 30.504 28.738 -0.029 0.000 1.479 401 Q HN 0.943 nan 8.270 nan 0.000 0.419 402 A N 1.329 124.063 122.820 -0.143 0.000 2.310 402 A HA 0.406 4.727 4.320 0.002 0.000 0.260 402 A C -0.042 177.531 177.584 -0.018 0.000 1.112 402 A CA 0.090 51.860 52.037 -0.445 0.000 0.804 402 A CB -0.185 18.511 19.000 -0.507 0.000 1.081 402 A HN 0.860 nan 8.150 nan 0.000 0.499 403 N N -0.723 117.955 118.700 -0.036 0.000 2.431 403 N HA 0.395 5.137 4.740 0.002 0.000 0.289 403 N C 0.778 176.140 175.510 -0.247 0.000 1.277 403 N CA 0.151 53.090 53.050 -0.185 0.000 0.972 403 N CB 0.014 38.441 38.487 -0.099 0.000 1.143 403 N HN 0.621 nan 8.380 nan 0.000 0.578 404 A N -1.788 120.829 122.820 -0.339 0.000 2.225 404 A HA 0.092 4.413 4.320 0.002 0.000 0.215 404 A C 1.613 179.148 177.584 -0.082 0.000 1.164 404 A CA 1.409 53.318 52.037 -0.214 0.000 0.710 404 A CB -1.391 17.471 19.000 -0.230 0.000 0.780 404 A HN 0.820 nan 8.150 nan 0.000 0.473 405 G N -2.696 106.084 108.800 -0.034 0.000 3.159 405 G HA2 0.399 4.361 3.960 0.002 0.000 0.232 405 G HA3 0.399 4.361 3.960 0.002 0.000 0.232 405 G C 1.010 176.064 174.900 0.258 0.000 1.116 405 G CA 0.449 45.592 45.100 0.072 0.000 0.767 405 G HN 1.522 nan 8.290 nan 0.000 0.547 406 G N -0.354 108.559 108.800 0.188 0.000 2.176 406 G HA2 -0.237 3.725 3.960 0.002 0.000 0.232 406 G HA3 -0.237 3.725 3.960 0.002 0.000 0.232 406 G C 0.336 175.286 174.900 0.083 0.000 0.986 406 G CA 0.116 45.386 45.100 0.282 0.000 0.643 406 G HN 0.629 nan 8.290 nan 0.000 0.522 407 R N 0.855 121.377 120.500 0.035 0.000 2.254 407 R HA 0.623 4.964 4.340 0.002 0.000 0.318 407 R C -0.037 176.137 176.300 -0.211 0.000 1.031 407 R CA -0.522 55.570 56.100 -0.013 0.000 0.905 407 R CB 0.115 30.440 30.300 0.040 0.000 1.050 407 R HN 0.449 nan 8.270 nan 0.000 0.456 408 H N 1.937 120.988 119.070 -0.031 0.000 2.487 408 H HA 0.275 4.832 4.556 0.002 0.000 0.333 408 H C -0.086 175.248 175.328 0.008 0.000 1.114 408 H CA -0.455 55.579 56.048 -0.023 0.000 1.310 408 H CB 1.112 30.833 29.762 -0.069 0.000 1.462 408 H HN 0.326 nan 8.280 nan 0.000 0.516 409 R N 3.406 123.946 120.500 0.066 0.000 3.247 409 R HA 0.059 4.400 4.340 0.002 0.000 0.212 409 R C -0.966 175.391 176.300 0.095 0.000 1.604 409 R CA 0.088 56.194 56.100 0.011 0.000 1.279 409 R CB -0.623 29.583 30.300 -0.156 0.000 1.277 409 R HN 0.640 nan 8.270 nan 0.000 0.669 410 H N 1.349 120.428 119.070 0.014 0.000 3.129 410 H HA 0.079 4.636 4.556 0.002 0.000 0.342 410 H C 0.000 175.333 175.328 0.007 0.000 1.092 410 H CA -0.673 55.373 56.048 -0.003 0.000 1.310 410 H CB 1.385 31.136 29.762 -0.019 0.000 1.932 410 H HN 0.176 nan 8.280 nan 0.000 0.507 411 K N 2.304 122.799 120.400 0.157 0.000 2.163 411 K HA -0.203 4.119 4.320 0.002 0.000 0.210 411 K C 1.167 177.893 176.600 0.209 0.000 1.048 411 K CA 2.415 58.780 56.287 0.131 0.000 0.928 411 K CB -0.056 32.463 32.500 0.031 0.000 0.716 411 K HN 0.586 nan 8.250 nan 0.000 0.459 412 N N -0.062 118.880 118.700 0.404 0.000 2.412 412 N HA -0.065 4.676 4.740 0.002 0.000 0.184 412 N C -0.458 175.078 175.510 0.044 0.000 1.101 412 N CA -0.085 53.051 53.050 0.143 0.000 0.881 412 N CB 0.253 38.755 38.487 0.026 0.000 0.969 412 N HN 0.100 nan 8.380 nan 0.000 0.459 413 D N 1.032 121.478 120.400 0.077 0.000 2.402 413 D HA 0.077 4.718 4.640 0.002 0.000 0.235 413 D C 0.630 176.995 176.300 0.108 0.000 1.226 413 D CA -0.157 53.885 54.000 0.071 0.000 0.918 413 D CB 0.407 41.270 40.800 0.106 0.000 1.043 413 D HN -0.102 nan 8.370 nan 0.000 0.506 414 R N 2.580 123.145 120.500 0.107 0.000 2.299 414 R HA -0.030 4.312 4.340 0.002 0.000 0.197 414 R C 0.197 176.594 176.300 0.161 0.000 0.971 414 R CA -0.203 55.965 56.100 0.113 0.000 1.030 414 R CB -1.073 29.279 30.300 0.086 0.000 0.932 414 R HN 0.476 nan 8.270 nan 0.000 0.477 415 Y N 2.582 122.907 120.300 0.041 0.000 2.805 415 Y HA -0.140 4.411 4.550 0.002 0.000 0.337 415 Y C 1.686 177.614 175.900 0.047 0.000 1.252 415 Y CA -0.253 57.877 58.100 0.050 0.000 1.515 415 Y CB 0.606 39.105 38.460 0.066 0.000 1.305 415 Y HN -0.039 nan 8.280 nan 0.000 0.600 416 L N 3.170 124.201 121.223 -0.320 0.000 2.201 416 L HA 0.119 4.460 4.340 0.002 0.000 0.212 416 L C 1.275 177.844 176.870 -0.502 0.000 1.105 416 L CA 0.660 55.287 54.840 -0.355 0.000 0.775 416 L CB -1.403 40.535 42.059 -0.200 0.000 0.913 416 L HN 0.661 nan 8.230 nan 0.000 0.440 417 A N 2.212 124.437 122.820 -0.992 0.000 2.561 417 A HA 0.301 4.622 4.320 0.002 0.000 0.234 417 A C -1.997 175.443 177.584 -0.240 0.000 1.055 417 A CA -0.667 51.047 52.037 -0.539 0.000 0.756 417 A CB -0.660 18.051 19.000 -0.480 0.000 0.986 417 A HN 0.193 nan 8.150 nan 0.000 0.505 418 P HA 0.390 nan 4.420 nan 0.000 0.278 418 P C -0.361 176.920 177.300 -0.032 0.000 1.258 418 P CA -0.510 62.550 63.100 -0.067 0.000 0.811 418 P CB 0.666 32.337 31.700 -0.049 0.000 1.063 419 L N 0.926 122.146 121.223 -0.006 0.000 2.473 419 L HA 0.150 4.491 4.340 0.002 0.000 0.268 419 L C 1.078 177.963 176.870 0.024 0.000 1.215 419 L CA 0.450 55.299 54.840 0.014 0.000 0.823 419 L CB 0.001 42.077 42.059 0.027 0.000 1.099 419 L HN 0.364 nan 8.230 nan 0.000 0.483 420 D N 2.916 123.344 120.400 0.047 0.000 2.414 420 D HA 0.194 4.835 4.640 0.002 0.000 0.232 420 D C -1.720 174.659 176.300 0.131 0.000 1.070 420 D CA -1.898 52.143 54.000 0.068 0.000 0.839 420 D CB 1.851 42.679 40.800 0.047 0.000 1.079 420 D HN 0.218 nan 8.370 nan 0.000 0.521 421 P HA -0.094 nan 4.420 nan 0.000 0.226 421 P C -0.010 177.502 177.300 0.354 0.000 1.146 421 P CA 0.832 64.068 63.100 0.227 0.000 0.773 421 P CB 0.347 32.129 31.700 0.137 0.000 0.772 422 N N -1.971 116.917 118.700 0.313 0.000 2.200 422 N HA 0.196 4.938 4.740 0.002 0.000 0.224 422 N C -0.706 175.075 175.510 0.452 0.000 1.179 422 N CA -0.308 52.965 53.050 0.371 0.000 0.877 422 N CB 0.220 38.833 38.487 0.210 0.000 1.072 422 N HN 0.068 nan 8.380 nan 0.000 0.519 423 F N -0.475 119.520 119.950 0.076 0.000 2.539 423 F HA 0.548 5.076 4.527 0.002 0.000 0.318 423 F C 0.988 176.325 175.800 -0.771 0.000 1.135 423 F CA -0.855 57.042 58.000 -0.171 0.000 0.915 423 F CB 1.478 40.398 39.000 -0.133 0.000 1.176 423 F HN -0.064 nan 8.300 nan 0.000 0.440 424 G N 1.852 109.808 108.800 -1.406 0.000 2.599 424 G HA2 0.361 4.323 3.960 0.002 0.000 0.210 424 G HA3 0.361 4.323 3.960 0.002 0.000 0.210 424 G C 0.967 175.259 174.900 -1.014 0.000 1.177 424 G CA 0.305 44.581 45.100 -1.374 0.000 0.835 424 G HN 1.614 nan 8.290 nan 0.000 0.575 425 G N -1.508 106.612 108.800 -1.133 0.000 2.143 425 G HA2 -0.022 3.940 3.960 0.002 0.000 0.175 425 G HA3 -0.022 3.940 3.960 0.002 0.000 0.175 425 G C -0.249 174.498 174.900 -0.255 0.000 1.004 425 G CA 0.006 44.674 45.100 -0.719 0.000 0.671 425 G HN 0.954 nan 8.290 nan 0.000 0.512 426 V N -0.371 119.417 119.914 -0.210 0.000 2.735 426 V HA 0.980 5.101 4.120 0.002 0.000 0.310 426 V C 0.591 176.639 176.094 -0.076 0.000 1.061 426 V CA 0.028 62.285 62.300 -0.073 0.000 0.913 426 V CB 1.938 33.737 31.823 -0.040 0.000 1.005 426 V HN 1.160 nan 8.190 nan 0.000 0.428 427 G N 3.004 111.756 108.800 -0.080 0.000 2.692 427 G HA2 0.880 4.841 3.960 0.002 0.000 0.291 427 G HA3 0.880 4.841 3.960 0.002 0.000 0.291 427 G C -1.376 173.627 174.900 0.172 0.000 1.423 427 G CA -0.847 44.266 45.100 0.021 0.000 0.843 427 G HN 0.879 nan 8.290 nan 0.000 0.486 431 T N -0.728 113.814 114.554 -0.019 0.000 2.795 431 T HA 0.456 4.807 4.350 0.002 0.000 0.314 431 T C 0.052 174.762 174.700 0.017 0.000 1.069 431 T CA -0.088 62.034 62.100 0.037 0.000 1.071 431 T CB 0.594 69.502 68.868 0.068 0.000 0.988 431 T HN 0.664 nan 8.240 nan 0.000 0.543 432 D N -0.243 120.189 120.400 0.054 0.000 2.506 432 D HA 0.240 4.881 4.640 0.002 0.000 0.272 432 D C 1.226 177.561 176.300 0.059 0.000 1.214 432 D CA -0.807 53.226 54.000 0.055 0.000 1.067 432 D CB 0.107 40.953 40.800 0.076 0.000 1.117 432 D HN 0.386 nan 8.370 nan 0.000 0.578 433 S N -1.121 114.614 115.700 0.059 0.000 2.469 433 S HA -0.116 4.356 4.470 0.002 0.000 0.238 433 S C 0.838 175.469 174.600 0.052 0.000 0.998 433 S CA 0.853 59.083 58.200 0.049 0.000 0.957 433 S CB -0.216 63.010 63.200 0.044 0.000 0.764 433 S HN 0.512 nan 8.310 nan 0.000 0.514 434 D N 0.137 120.591 120.400 0.091 0.000 2.369 434 D HA 0.242 4.883 4.640 0.002 0.000 0.211 434 D C 1.270 177.501 176.300 -0.115 0.000 1.077 434 D CA 0.468 54.510 54.000 0.070 0.000 0.842 434 D CB 0.549 41.505 40.800 0.259 0.000 0.947 434 D HN 0.480 nan 8.370 nan 0.000 0.509 435 G N 1.028 109.780 108.800 -0.080 0.000 2.143 435 G HA2 -0.293 3.668 3.960 0.002 0.000 0.249 435 G HA3 -0.293 3.668 3.960 0.002 0.000 0.249 435 G C -0.047 174.734 174.900 -0.198 0.000 0.981 435 G CA -0.148 44.866 45.100 -0.143 0.000 0.665 435 G HN 0.319 nan 8.290 nan 0.000 0.528 436 Y N 0.037 120.359 120.300 0.037 0.000 2.299 436 Y HA 0.581 5.132 4.550 0.002 0.000 0.326 436 Y C 0.775 176.701 175.900 0.043 0.000 1.164 436 Y CA -0.301 57.806 58.100 0.012 0.000 1.234 436 Y CB 0.785 39.212 38.460 -0.055 0.000 1.219 436 Y HN 0.411 nan 8.280 nan 0.000 0.497 437 Y N -0.641 119.744 120.300 0.140 0.000 2.633 437 Y HA 0.865 5.416 4.550 0.002 0.000 0.339 437 Y C -0.851 175.025 175.900 -0.040 0.000 1.045 437 Y CA -1.397 56.682 58.100 -0.035 0.000 1.098 437 Y CB 1.773 40.202 38.460 -0.053 0.000 1.296 437 Y HN 0.473 nan 8.280 nan 0.000 0.494 438 S N 0.728 116.297 115.700 -0.218 0.000 2.552 438 S HA 0.768 5.239 4.470 0.002 0.000 0.272 438 S C -1.847 172.622 174.600 -0.219 0.000 1.150 438 S CA -0.823 57.271 58.200 -0.176 0.000 0.849 438 S CB 1.117 64.277 63.200 -0.067 0.000 1.113 438 S HN 0.702 nan 8.310 nan 0.000 0.458 439 F N 0.538 120.660 119.950 0.288 0.000 2.599 439 F HA 0.702 5.230 4.527 0.002 0.000 0.311 439 F C 0.245 176.154 175.800 0.182 0.000 1.076 439 F CA -0.857 57.301 58.000 0.262 0.000 0.937 439 F CB 2.228 41.382 39.000 0.256 0.000 1.282 439 F HN 0.695 nan 8.300 nan 0.000 0.460 440 R N 0.898 121.606 120.500 0.347 0.000 2.778 440 R HA 0.814 5.156 4.340 0.002 0.000 0.277 440 R C -1.097 175.328 176.300 0.209 0.000 0.977 440 R CA -0.102 56.136 56.100 0.229 0.000 0.950 440 R CB 2.219 32.602 30.300 0.139 0.000 1.165 440 R HN 0.856 nan 8.270 nan 0.000 0.474 441 T N 1.821 116.483 114.554 0.181 0.000 2.648 441 T HA 0.329 4.680 4.350 0.002 0.000 0.300 441 T C -1.636 173.123 174.700 0.099 0.000 1.751 441 T CA -0.600 61.611 62.100 0.184 0.000 0.959 441 T CB 0.532 69.515 68.868 0.192 0.000 1.888 441 T HN 0.535 nan 8.240 nan 0.000 0.480 442 I N 0.237 120.818 120.570 0.019 0.000 2.525 442 I HA 0.733 4.904 4.170 0.002 0.000 0.301 442 I C -0.068 175.949 176.117 -0.166 0.000 0.992 442 I CA -0.866 60.349 61.300 -0.143 0.000 1.162 442 I CB 1.200 39.005 38.000 -0.324 0.000 1.332 442 I HN 0.606 nan 8.210 nan 0.000 0.458 443 K N 6.531 126.804 120.400 -0.212 0.000 2.402 443 K HA 0.297 4.618 4.320 0.002 0.000 0.285 443 K C -2.200 174.219 176.600 -0.302 0.000 1.054 443 K CA -1.384 54.697 56.287 -0.344 0.000 1.001 443 K CB 0.363 32.566 32.500 -0.494 0.000 0.946 443 K HN 0.542 nan 8.250 nan 0.000 0.473 444 P HA 0.058 nan 4.420 nan 0.000 0.270 444 P C -0.267 176.967 177.300 -0.111 0.000 1.223 444 P CA -0.332 62.681 63.100 -0.145 0.000 0.785 444 P CB 0.882 32.532 31.700 -0.085 0.000 0.923 445 G N 0.973 109.758 108.800 -0.026 0.000 2.434 445 G HA2 0.561 4.522 3.960 0.002 0.000 0.330 445 G HA3 0.561 4.522 3.960 0.002 0.000 0.330 445 G C -2.618 172.392 174.900 0.183 0.000 1.155 445 G CA -1.608 43.523 45.100 0.052 0.000 0.917 445 G HN 0.369 nan 8.290 nan 0.000 0.493 446 P HA 0.297 nan 4.420 nan 0.000 0.276 446 P C -1.496 176.014 177.300 0.350 0.000 1.244 446 P CA -0.108 63.112 63.100 0.200 0.000 0.801 446 P CB 0.878 32.671 31.700 0.156 0.000 1.006 447 Y N -1.814 118.628 120.300 0.236 0.000 2.562 447 Y HA 0.714 5.266 4.550 0.003 0.000 0.345 447 Y C -3.027 172.777 175.900 -0.159 0.000 1.045 447 Y CA -3.364 54.721 58.100 -0.025 0.000 1.028 447 Y CB 0.682 39.023 38.460 -0.198 0.000 1.297 447 Y HN 0.162 nan 8.280 nan 0.000 0.463 448 P HA 0.234 nan 4.420 nan 0.000 0.278 448 P C -1.153 176.081 177.300 -0.110 0.000 1.258 448 P CA 0.072 62.619 63.100 -0.921 0.000 0.811 448 P CB 1.210 32.092 31.700 -1.363 0.000 1.063 449 W N -0.211 120.864 121.300 -0.375 0.000 3.137 449 W HA 0.403 5.063 4.660 0.001 0.000 0.324 449 W C -1.189 175.246 176.519 -0.139 0.000 1.253 449 W CA -1.039 56.221 57.345 -0.143 0.000 1.183 449 W CB 0.502 29.953 29.460 -0.015 0.000 1.424 449 W HN 0.184 nan 8.180 nan 0.000 0.566 450 R N 2.777 123.245 120.500 -0.053 0.000 2.608 450 R HA 0.126 4.467 4.340 0.002 0.000 0.277 450 R C -0.176 175.908 176.300 -0.361 0.000 1.341 450 R CA 0.168 56.144 56.100 -0.206 0.000 1.199 450 R CB 0.202 30.467 30.300 -0.057 0.000 1.156 450 R HN 0.561 nan 8.270 nan 0.000 0.558 451 N N 0.798 119.057 118.700 -0.734 0.000 2.927 451 N HA 0.142 4.883 4.740 0.002 0.000 0.156 451 N C 0.538 175.767 175.510 -0.468 0.000 1.474 451 N CA 0.168 52.765 53.050 -0.755 0.000 1.124 451 N CB 0.224 37.730 38.487 -1.634 0.000 1.132 451 N HN 0.355 nan 8.380 nan 0.000 0.444 452 G N -0.193 108.317 108.800 -0.484 0.000 2.651 452 G HA2 0.256 4.217 3.960 0.002 0.000 0.260 452 G HA3 0.256 4.217 3.960 0.002 0.000 0.260 452 G C -1.748 173.001 174.900 -0.251 0.000 1.216 452 G CA -0.675 44.260 45.100 -0.275 0.000 0.913 452 G HN 0.353 nan 8.290 nan 0.000 0.535 453 P HA -0.047 nan 4.420 nan 0.000 0.220 453 P C 0.699 177.938 177.300 -0.102 0.000 1.148 453 P CA 1.113 64.145 63.100 -0.113 0.000 0.803 453 P CB 0.333 31.994 31.700 -0.065 0.000 0.782 454 N N -0.514 118.134 118.700 -0.087 0.000 2.610 454 N HA 0.070 4.811 4.740 0.002 0.000 0.307 454 N C -1.245 174.272 175.510 0.011 0.000 1.813 454 N CA -0.179 52.873 53.050 0.003 0.000 0.901 454 N CB -0.211 38.341 38.487 0.108 0.000 1.354 454 N HN -0.234 nan 8.380 nan 0.000 0.491 455 D N 0.164 120.423 120.400 -0.235 0.000 2.256 455 D HA 0.294 4.935 4.640 0.002 0.000 0.250 455 D C -0.539 175.622 176.300 -0.231 0.000 1.093 455 D CA 0.295 54.175 54.000 -0.200 0.000 0.882 455 D CB 0.678 41.133 40.800 -0.574 0.000 1.185 455 D HN 0.202 nan 8.370 nan 0.000 0.437 456 W N 1.238 122.612 121.300 0.124 0.000 2.883 456 W HA 0.353 5.014 4.660 0.002 0.000 0.335 456 W C 0.406 176.983 176.519 0.095 0.000 1.083 456 W CA -0.864 56.560 57.345 0.131 0.000 1.233 456 W CB 1.270 30.735 29.460 0.008 0.000 1.412 456 W HN -0.089 nan 8.180 nan 0.000 0.490 457 R N 2.629 123.135 120.500 0.010 0.000 2.441 457 R HA 0.350 4.691 4.340 0.002 0.000 0.284 457 R C -2.188 174.063 176.300 -0.081 0.000 1.070 457 R CA -1.485 54.468 56.100 -0.245 0.000 1.047 457 R CB 0.530 30.352 30.300 -0.797 0.000 1.016 457 R HN 0.051 nan 8.270 nan 0.000 0.477 458 P HA 0.032 nan 4.420 nan 0.000 0.272 458 P C -0.798 176.658 177.300 0.261 0.000 1.240 458 P CA -0.282 62.877 63.100 0.097 0.000 0.791 458 P CB 0.486 32.218 31.700 0.053 0.000 0.978 459 A N 2.297 125.260 122.820 0.239 0.000 2.567 459 A HA 0.294 4.615 4.320 0.002 0.000 0.240 459 A C 0.355 178.127 177.584 0.314 0.000 1.053 459 A CA 0.639 52.823 52.037 0.244 0.000 0.755 459 A CB -0.827 18.286 19.000 0.187 0.000 0.978 459 A HN 0.757 nan 8.150 nan 0.000 0.507 460 H N -0.231 118.886 119.070 0.079 0.000 2.990 460 H HA 0.657 5.214 4.556 0.002 0.000 0.336 460 H C -1.715 173.459 175.328 -0.258 0.000 1.306 460 H CA -1.291 54.609 56.048 -0.248 0.000 1.118 460 H CB 0.909 30.329 29.762 -0.570 0.000 1.856 460 H HN 0.443 nan 8.280 nan 0.000 0.538 461 I N 2.015 122.285 120.570 -0.500 0.000 2.433 461 I HA 0.178 4.349 4.170 0.002 0.000 0.292 461 I C 0.121 175.907 176.117 -0.552 0.000 1.001 461 I CA -0.636 60.401 61.300 -0.439 0.000 1.119 461 I CB 1.395 39.239 38.000 -0.260 0.000 1.289 461 I HN 0.402 nan 8.210 nan 0.000 0.438 462 H N 5.448 124.101 119.070 -0.695 0.000 2.562 462 H HA 0.382 4.940 4.556 0.002 0.000 0.352 462 H C -1.094 173.689 175.328 -0.908 0.000 1.125 462 H CA 0.366 55.865 56.048 -0.916 0.000 1.379 462 H CB 1.368 29.954 29.762 -1.959 0.000 1.464 462 H HN 0.291 nan 8.280 nan 0.000 0.563 463 F N -0.654 119.001 119.950 -0.492 0.000 2.588 463 F HA 0.466 4.994 4.527 0.003 0.000 0.314 463 F C 0.482 176.266 175.800 -0.027 0.000 1.069 463 F CA -0.643 57.222 58.000 -0.226 0.000 0.931 463 F CB 2.423 41.377 39.000 -0.076 0.000 1.260 463 F HN 0.547 nan 8.300 nan 0.000 0.465 464 G N 2.231 111.187 108.800 0.260 0.000 2.643 464 G HA2 0.701 4.662 3.960 0.002 0.000 0.305 464 G HA3 0.701 4.662 3.960 0.002 0.000 0.305 464 G C -1.937 173.096 174.900 0.221 0.000 1.387 464 G CA -0.509 44.758 45.100 0.278 0.000 0.982 464 G HN 0.383 nan 8.290 nan 0.000 0.501 465 I N 1.436 122.114 120.570 0.180 0.000 2.498 465 I HA 0.305 4.476 4.170 0.002 0.000 0.290 465 I C 1.265 177.458 176.117 0.126 0.000 1.032 465 I CA -0.641 60.746 61.300 0.144 0.000 1.073 465 I CB 2.262 40.328 38.000 0.111 0.000 1.251 465 I HN 0.551 nan 8.210 nan 0.000 0.426 466 S N 4.314 120.099 115.700 0.141 0.000 2.362 466 S HA 0.287 4.758 4.470 0.002 0.000 0.221 466 S C 1.134 175.800 174.600 0.109 0.000 1.032 466 S CA 0.637 58.935 58.200 0.164 0.000 0.973 466 S CB -0.543 62.830 63.200 0.288 0.000 0.849 466 S HN 1.495 nan 8.310 nan 0.000 0.465 467 G N 1.762 110.621 108.800 0.099 0.000 2.877 467 G HA2 -0.174 3.787 3.960 0.002 0.000 0.279 467 G HA3 -0.174 3.787 3.960 0.002 0.000 0.279 467 G C -1.829 173.103 174.900 0.053 0.000 1.431 467 G CA -0.168 44.971 45.100 0.064 0.000 0.883 467 G HN 0.394 nan 8.290 nan 0.000 0.547 468 P HA 0.155 nan 4.420 nan 0.000 0.245 468 P C 0.626 177.909 177.300 -0.028 0.000 1.212 468 P CA 1.577 64.711 63.100 0.057 0.000 0.774 468 P CB 0.197 32.003 31.700 0.176 0.000 0.999 469 S N -0.668 114.938 115.700 -0.156 0.000 2.625 469 S HA 0.330 4.801 4.470 0.002 0.000 0.271 469 S C 0.848 175.334 174.600 -0.189 0.000 1.161 469 S CA -0.766 57.304 58.200 -0.217 0.000 0.820 469 S CB 0.389 63.315 63.200 -0.456 0.000 1.137 469 S HN -0.047 nan 8.310 nan 0.000 0.470 470 I N -0.851 119.636 120.570 -0.139 0.000 2.916 470 I HA 0.243 4.415 4.170 0.002 0.000 0.267 470 I C 1.959 177.994 176.117 -0.137 0.000 1.263 470 I CA 1.138 62.381 61.300 -0.095 0.000 1.471 470 I CB -0.561 37.412 38.000 -0.045 0.000 1.089 470 I HN 0.646 nan 8.210 nan 0.000 0.468 471 A N 1.638 124.305 122.820 -0.256 0.000 2.067 471 A HA -0.073 4.248 4.320 0.002 0.000 0.217 471 A C 2.362 179.793 177.584 -0.255 0.000 1.156 471 A CA 1.710 53.588 52.037 -0.266 0.000 0.683 471 A CB -0.905 17.851 19.000 -0.407 0.000 0.808 471 A HN 0.635 nan 8.150 nan 0.000 0.455 472 T N -2.451 111.917 114.554 -0.310 0.000 3.014 472 T HA 0.159 4.510 4.350 0.002 0.000 0.250 472 T C 0.823 175.492 174.700 -0.051 0.000 1.060 472 T CA 0.383 62.381 62.100 -0.170 0.000 1.040 472 T CB -0.353 68.415 68.868 -0.166 0.000 0.971 472 T HN 0.387 nan 8.240 nan 0.000 0.497 473 K N 1.484 121.863 120.400 -0.034 0.000 2.485 473 K HA 0.394 4.715 4.320 0.002 0.000 0.277 473 K C -0.767 175.860 176.600 0.045 0.000 0.990 473 K CA -0.434 55.869 56.287 0.028 0.000 0.994 473 K CB 0.283 32.810 32.500 0.045 0.000 0.906 473 K HN 0.302 nan 8.250 nan 0.000 0.488 474 L N 4.333 125.606 121.223 0.083 0.000 2.434 474 L HA 0.587 4.928 4.340 0.002 0.000 0.260 474 L C -1.618 175.337 176.870 0.142 0.000 0.983 474 L CA -0.616 54.287 54.840 0.105 0.000 0.820 474 L CB 1.806 43.935 42.059 0.117 0.000 1.361 474 L HN 0.829 nan 8.230 nan 0.000 0.410 475 I N 2.622 123.282 120.570 0.151 0.000 2.465 475 I HA 0.606 4.778 4.170 0.002 0.000 0.291 475 I C -0.442 175.771 176.117 0.160 0.000 1.014 475 I CA -0.193 61.221 61.300 0.189 0.000 1.093 475 I CB 2.197 40.333 38.000 0.228 0.000 1.267 475 I HN 0.687 nan 8.210 nan 0.000 0.431 476 T N 4.637 119.275 114.554 0.140 0.000 2.681 476 T HA 0.468 4.820 4.350 0.002 0.000 0.296 476 T C -1.717 172.947 174.700 -0.060 0.000 1.157 476 T CA -0.483 61.660 62.100 0.073 0.000 1.025 476 T CB 1.928 70.858 68.868 0.104 0.000 1.441 476 T HN 0.582 nan 8.240 nan 0.000 0.504 477 Q N 1.196 120.852 119.800 -0.239 0.000 2.353 477 Q HA 0.586 4.927 4.340 0.002 0.000 0.268 477 Q C -1.137 174.394 176.000 -0.782 0.000 1.045 477 Q CA -0.751 54.700 55.803 -0.587 0.000 0.811 477 Q CB 2.905 31.151 28.738 -0.821 0.000 1.305 477 Q HN 0.627 nan 8.270 nan 0.000 0.447 478 L N 2.276 122.921 121.223 -0.962 0.000 2.312 478 L HA 0.501 4.843 4.340 0.002 0.000 0.281 478 L C -1.572 174.547 176.870 -1.252 0.000 1.070 478 L CA -0.427 53.592 54.840 -1.368 0.000 0.805 478 L CB 0.541 41.688 42.059 -1.520 0.000 1.174 478 L HN 0.628 nan 8.230 nan 0.000 0.434 479 Y N 3.045 122.970 120.300 -0.625 0.000 2.587 479 Y HA 0.479 5.031 4.550 0.002 0.000 0.337 479 Y C -0.600 174.918 175.900 -0.636 0.000 1.065 479 Y CA -0.489 57.331 58.100 -0.467 0.000 1.126 479 Y CB 1.743 40.065 38.460 -0.230 0.000 1.279 479 Y HN 0.386 nan 8.280 nan 0.000 0.489 480 F N 0.725 120.661 119.950 -0.022 0.000 2.404 480 F HA 0.236 4.764 4.527 0.002 0.000 0.339 480 F C 0.517 176.329 175.800 0.021 0.000 1.105 480 F CA -0.941 56.975 58.000 -0.140 0.000 1.087 480 F CB 0.896 39.705 39.000 -0.318 0.000 1.143 480 F HN 0.419 nan 8.300 nan 0.000 0.491 481 E N 1.435 121.811 120.200 0.293 0.000 2.534 481 E HA 0.150 4.502 4.350 0.002 0.000 0.264 481 E C 1.240 177.956 176.600 0.192 0.000 0.981 481 E CA 1.163 57.706 56.400 0.238 0.000 0.948 481 E CB 0.322 30.202 29.700 0.299 0.000 0.934 481 E HN 0.932 nan 8.360 nan 0.000 0.459 482 G N 3.959 112.830 108.800 0.119 0.000 2.245 482 G HA2 -0.319 3.642 3.960 0.002 0.000 0.264 482 G HA3 -0.319 3.642 3.960 0.002 0.000 0.264 482 G C 0.177 175.112 174.900 0.058 0.000 0.985 482 G CA 0.354 45.503 45.100 0.082 0.000 0.625 482 G HN 0.735 nan 8.290 nan 0.000 0.536 483 D N 1.665 122.108 120.400 0.072 0.000 2.502 483 D HA 0.201 4.842 4.640 0.002 0.000 0.249 483 D C 0.036 176.339 176.300 0.004 0.000 1.188 483 D CA -0.798 53.230 54.000 0.047 0.000 0.890 483 D CB 1.153 42.005 40.800 0.087 0.000 1.140 483 D HN 0.256 nan 8.370 nan 0.000 0.505 484 P HA -0.080 nan 4.420 nan 0.000 0.226 484 P C 1.775 179.051 177.300 -0.041 0.000 1.153 484 P CA 0.467 63.551 63.100 -0.027 0.000 0.777 484 P CB 0.299 31.979 31.700 -0.033 0.000 0.794 485 L N -1.046 120.154 121.223 -0.039 0.000 2.201 485 L HA -0.103 4.238 4.340 0.002 0.000 0.212 485 L C 2.577 179.397 176.870 -0.083 0.000 1.105 485 L CA 0.889 55.703 54.840 -0.042 0.000 0.775 485 L CB -0.708 41.343 42.059 -0.015 0.000 0.913 485 L HN -0.089 nan 8.230 nan 0.000 0.440 486 I N 0.874 121.374 120.570 -0.117 0.000 2.069 486 I HA -0.241 3.930 4.170 0.002 0.000 0.237 486 I C -0.244 175.757 176.117 -0.193 0.000 1.053 486 I CA 1.626 62.788 61.300 -0.229 0.000 1.311 486 I CB -1.705 36.161 38.000 -0.224 0.000 1.030 486 I HN 0.228 nan 8.210 nan 0.000 0.398 487 P HA -0.170 nan 4.420 nan 0.000 0.227 487 P C 1.306 178.558 177.300 -0.080 0.000 1.145 487 P CA 1.667 64.706 63.100 -0.102 0.000 0.769 487 P CB -0.117 31.542 31.700 -0.069 0.000 0.769 488 M N -1.926 117.632 119.600 -0.070 0.000 2.371 488 M HA 0.084 4.565 4.480 0.002 0.000 0.246 488 M C 0.783 177.072 176.300 -0.019 0.000 1.103 488 M CA -0.148 55.132 55.300 -0.034 0.000 1.010 488 M CB 0.266 32.861 32.600 -0.008 0.000 1.457 488 M HN -0.098 nan 8.290 nan 0.000 0.486 489 C N 2.779 122.044 119.300 -0.058 0.000 2.482 489 C HA 0.234 4.695 4.460 0.002 0.000 0.378 489 C C -1.082 173.899 174.990 -0.015 0.000 1.284 489 C CA -1.601 57.405 59.018 -0.021 0.000 1.826 489 C CB 0.426 28.085 27.740 -0.134 0.000 2.473 489 C HN 0.268 nan 8.230 nan 0.000 0.562 490 P HA -0.095 nan 4.420 nan 0.000 0.217 490 P C 1.439 178.743 177.300 0.006 0.000 1.150 490 P CA 1.574 64.719 63.100 0.076 0.000 0.832 490 P CB 0.002 31.799 31.700 0.162 0.000 0.787 491 I N -1.295 119.209 120.570 -0.110 0.000 2.286 491 I HA -0.198 3.973 4.170 0.002 0.000 0.248 491 I C 2.249 178.251 176.117 -0.192 0.000 1.115 491 I CA 1.220 62.330 61.300 -0.317 0.000 1.392 491 I CB -0.697 36.956 38.000 -0.577 0.000 1.065 491 I HN -0.172 nan 8.210 nan 0.000 0.418 492 V N 0.753 120.535 119.914 -0.219 0.000 2.270 492 V HA -0.255 3.866 4.120 0.002 0.000 0.245 492 V C 2.208 178.211 176.094 -0.153 0.000 1.043 492 V CA 1.769 63.920 62.300 -0.248 0.000 1.014 492 V CB -0.576 30.992 31.823 -0.426 0.000 0.645 492 V HN 0.363 nan 8.190 nan 0.000 0.447 493 K N 0.730 121.062 120.400 -0.114 0.000 2.574 493 K HA -0.071 4.251 4.320 0.002 0.000 0.193 493 K C 2.132 178.708 176.600 -0.040 0.000 1.035 493 K CA 1.104 57.345 56.287 -0.075 0.000 0.982 493 K CB -0.218 32.252 32.500 -0.049 0.000 0.795 493 K HN 0.613 nan 8.250 nan 0.000 0.491 494 S N 0.637 116.322 115.700 -0.025 0.000 2.507 494 S HA -0.062 4.409 4.470 0.002 0.000 0.235 494 S C 0.773 175.365 174.600 -0.013 0.000 0.988 494 S CA 0.334 58.547 58.200 0.021 0.000 0.944 494 S CB -0.334 62.910 63.200 0.073 0.000 0.762 494 S HN 0.144 nan 8.310 nan 0.000 0.526 495 I N 1.636 122.165 120.570 -0.068 0.000 2.304 495 I HA 0.379 4.550 4.170 0.002 0.000 0.291 495 I C 1.293 177.333 176.117 -0.129 0.000 1.018 495 I CA -0.369 60.853 61.300 -0.129 0.000 1.260 495 I CB 1.435 39.313 38.000 -0.204 0.000 1.390 495 I HN 0.194 nan 8.210 nan 0.000 0.475 496 A N 5.161 127.915 122.820 -0.109 0.000 1.929 496 A HA -0.112 4.210 4.320 0.002 0.000 0.216 496 A C 1.106 178.627 177.584 -0.105 0.000 1.176 496 A CA 0.895 52.885 52.037 -0.078 0.000 0.628 496 A CB -0.391 18.586 19.000 -0.038 0.000 0.816 496 A HN 0.803 nan 8.150 nan 0.000 0.444 497 N N 0.563 119.155 118.700 -0.180 0.000 2.414 497 N HA 0.206 4.947 4.740 0.002 0.000 0.256 497 N C -1.589 173.784 175.510 -0.229 0.000 1.029 497 N CA -1.713 51.225 53.050 -0.187 0.000 0.948 497 N CB 1.396 39.745 38.487 -0.229 0.000 1.102 497 N HN 0.061 nan 8.380 nan 0.000 0.496 498 P HA -0.212 nan 4.420 nan 0.000 0.218 498 P C 0.156 177.390 177.300 -0.110 0.000 1.146 498 P CA 1.475 64.511 63.100 -0.106 0.000 0.813 498 P CB 0.351 32.018 31.700 -0.055 0.000 0.778 499 E N -0.099 120.044 120.200 -0.096 0.000 2.216 499 E HA -0.003 4.348 4.350 0.002 0.000 0.192 499 E C 2.327 178.843 176.600 -0.140 0.000 0.988 499 E CA 0.801 57.188 56.400 -0.022 0.000 0.834 499 E CB -0.386 29.416 29.700 0.170 0.000 0.772 499 E HN 0.231 nan 8.360 nan 0.000 0.479 500 A N 0.869 123.294 122.820 -0.658 0.000 1.930 500 A HA -0.117 4.204 4.320 0.002 0.000 0.217 500 A C 2.436 179.794 177.584 -0.378 0.000 1.175 500 A CA 0.873 52.327 52.037 -0.971 0.000 0.627 500 A CB -0.556 17.411 19.000 -1.722 0.000 0.815 500 A HN 0.115 nan 8.150 nan 0.000 0.443 501 V N 0.388 120.138 119.914 -0.274 0.000 2.392 501 V HA -0.297 3.825 4.120 0.002 0.000 0.249 501 V C 2.704 178.768 176.094 -0.051 0.000 1.059 501 V CA 2.055 64.268 62.300 -0.146 0.000 1.051 501 V CB -0.765 30.972 31.823 -0.143 0.000 0.658 501 V HN 0.563 nan 8.190 nan 0.000 0.455 502 Q N -0.265 119.517 119.800 -0.030 0.000 2.112 502 Q HA -0.297 4.044 4.340 0.002 0.000 0.206 502 Q C 2.186 178.233 176.000 0.079 0.000 0.987 502 Q CA 1.712 57.535 55.803 0.033 0.000 0.858 502 Q CB -0.451 28.314 28.738 0.045 0.000 0.905 502 Q HN 0.678 nan 8.270 nan 0.000 0.420 503 Q N -0.090 119.761 119.800 0.085 0.000 2.541 503 Q HA -0.005 4.336 4.340 0.002 0.000 0.215 503 Q C 1.380 177.488 176.000 0.180 0.000 0.977 503 Q CA 0.207 56.081 55.803 0.119 0.000 0.934 503 Q CB 0.193 29.023 28.738 0.154 0.000 0.988 503 Q HN 0.349 nan 8.270 nan 0.000 0.521 504 L N 0.075 121.411 121.223 0.189 0.000 2.640 504 L HA 0.254 4.596 4.340 0.002 0.000 0.230 504 L C 0.243 177.237 176.870 0.208 0.000 1.123 504 L CA -0.125 54.874 54.840 0.266 0.000 0.900 504 L CB 0.553 42.736 42.059 0.206 0.000 1.146 504 L HN 0.114 nan 8.230 nan 0.000 0.484 505 I N 0.980 121.661 120.570 0.185 0.000 2.325 505 I HA 0.222 4.394 4.170 0.002 0.000 0.291 505 I C 0.652 176.864 176.117 0.158 0.000 1.019 505 I CA -0.285 61.083 61.300 0.114 0.000 1.302 505 I CB 1.336 39.399 38.000 0.105 0.000 1.401 505 I HN -0.029 nan 8.210 nan 0.000 0.485 506 A N 8.078 130.913 122.820 0.026 0.000 2.363 506 A HA 0.427 4.749 4.320 0.002 0.000 0.270 506 A C -0.043 177.741 177.584 0.335 0.000 1.121 506 A CA -0.562 51.599 52.037 0.206 0.000 0.800 506 A CB 0.384 19.371 19.000 -0.022 0.000 1.052 506 A HN 0.646 nan 8.150 nan 0.000 0.493 507 K N 1.663 122.264 120.400 0.335 0.000 2.110 507 K HA 0.337 4.658 4.320 0.002 0.000 0.263 507 K C -0.654 176.037 176.600 0.152 0.000 0.975 507 K CA -0.921 55.532 56.287 0.277 0.000 0.895 507 K CB 1.690 34.279 32.500 0.147 0.000 1.060 507 K HN 0.559 nan 8.250 nan 0.000 0.448 508 L N 2.388 123.581 121.223 -0.050 0.000 2.584 508 L HA -0.049 4.292 4.340 0.002 0.000 0.272 508 L C -0.200 176.511 176.870 -0.265 0.000 1.195 508 L CA 0.847 55.378 54.840 -0.516 0.000 0.920 508 L CB -0.216 41.690 42.059 -0.255 0.000 1.173 508 L HN 0.473 nan 8.230 nan 0.000 0.489 509 D N 5.473 125.690 120.400 -0.306 0.000 2.479 509 D HA 0.149 4.790 4.640 0.002 0.000 0.247 509 D C 0.792 177.022 176.300 -0.116 0.000 1.119 509 D CA -0.332 53.590 54.000 -0.130 0.000 0.922 509 D CB 0.748 41.512 40.800 -0.061 0.000 1.014 509 D HN 0.505 nan 8.370 nan 0.000 0.510 510 M N 1.416 120.960 119.600 -0.092 0.000 2.557 510 M HA -0.013 4.469 4.480 0.002 0.000 0.259 510 M C 0.912 177.183 176.300 -0.049 0.000 1.086 510 M CA 0.573 55.831 55.300 -0.071 0.000 1.096 510 M CB -0.419 32.149 32.600 -0.053 0.000 1.424 510 M HN 0.343 nan 8.290 nan 0.000 0.488 511 N N -0.264 118.411 118.700 -0.042 0.000 2.373 511 N HA -0.032 4.709 4.740 0.002 0.000 0.181 511 N C 0.827 176.317 175.510 -0.034 0.000 1.082 511 N CA 0.335 53.366 53.050 -0.033 0.000 0.885 511 N CB -0.006 38.464 38.487 -0.027 0.000 0.977 511 N HN 0.301 nan 8.380 nan 0.000 0.462 512 N N 0.891 119.570 118.700 -0.036 0.000 2.236 512 N HA 0.157 4.898 4.740 0.002 0.000 0.196 512 N C -0.238 175.261 175.510 -0.018 0.000 1.114 512 N CA -0.175 52.857 53.050 -0.030 0.000 0.859 512 N CB 0.395 38.867 38.487 -0.027 0.000 0.982 512 N HN 0.137 nan 8.380 nan 0.000 0.493 513 A N 0.369 123.174 122.820 -0.025 0.000 2.462 513 A HA 0.238 4.560 4.320 0.002 0.000 0.243 513 A C -0.034 177.545 177.584 -0.008 0.000 1.076 513 A CA -0.077 51.950 52.037 -0.017 0.000 0.773 513 A CB 0.059 19.040 19.000 -0.030 0.000 1.010 513 A HN 0.218 nan 8.150 nan 0.000 0.493 514 N N 2.300 121.002 118.700 0.003 0.000 2.426 514 N HA 0.386 5.127 4.740 0.002 0.000 0.257 514 N C -2.815 172.696 175.510 0.001 0.000 1.002 514 N CA -1.541 51.511 53.050 0.003 0.000 0.942 514 N CB 0.901 39.395 38.487 0.012 0.000 1.112 514 N HN 0.295 nan 8.380 nan 0.000 0.499 515 P HA -0.043 nan 4.420 nan 0.000 0.261 515 P C 0.258 177.557 177.300 -0.001 0.000 1.173 515 P CA 0.371 63.469 63.100 -0.004 0.000 0.760 515 P CB 0.331 32.028 31.700 -0.005 0.000 0.783 516 M N -0.334 119.265 119.600 -0.002 0.000 2.899 516 M HA -0.235 4.246 4.480 0.002 0.000 0.195 516 M C 0.258 176.559 176.300 0.002 0.000 0.603 516 M CA 1.322 56.621 55.300 -0.001 0.000 0.712 516 M CB -2.213 30.386 32.600 -0.001 0.000 2.569 516 M HN 0.465 nan 8.290 nan 0.000 0.406 517 D N -0.235 120.167 120.400 0.004 0.000 3.093 517 D HA 0.283 4.925 4.640 0.002 0.000 0.206 517 D C 0.046 176.354 176.300 0.013 0.000 1.512 517 D CA 1.597 55.602 54.000 0.009 0.000 1.420 517 D CB 0.763 41.570 40.800 0.012 0.000 1.166 517 D HN 0.583 nan 8.370 nan 0.000 0.285 518 C N 1.025 120.336 119.300 0.018 0.000 2.985 518 C HA 0.799 5.261 4.460 0.002 0.000 0.314 518 C C 0.171 175.178 174.990 0.028 0.000 1.215 518 C CA -1.276 57.759 59.018 0.029 0.000 1.414 518 C CB 0.333 28.100 27.740 0.045 0.000 1.842 518 C HN 0.355 nan 8.230 nan 0.000 0.477 519 L N 1.913 123.158 121.223 0.037 0.000 2.490 519 L HA 0.752 5.093 4.340 0.002 0.000 0.245 519 L C 0.739 177.637 176.870 0.046 0.000 1.185 519 L CA 0.049 54.899 54.840 0.016 0.000 0.813 519 L CB 0.868 42.935 42.059 0.013 0.000 1.233 519 L HN 1.077 nan 8.230 nan 0.000 0.489 520 A N -0.135 122.665 122.820 -0.032 0.000 2.515 520 A HA 0.722 5.043 4.320 0.002 0.000 0.298 520 A C -1.865 175.638 177.584 -0.135 0.000 1.059 520 A CA -0.357 51.698 52.037 0.030 0.000 0.698 520 A CB 1.150 20.164 19.000 0.023 0.000 1.289 520 A HN 0.456 nan 8.150 nan 0.000 0.404 521 Y N -0.084 120.312 120.300 0.161 0.000 2.524 521 Y HA 0.754 5.305 4.550 0.002 0.000 0.344 521 Y C 0.303 176.301 175.900 0.165 0.000 1.012 521 Y CA -0.537 57.671 58.100 0.180 0.000 1.068 521 Y CB 2.172 40.782 38.460 0.249 0.000 1.249 521 Y HN 0.790 nan 8.280 nan 0.000 0.468 522 R N 1.837 122.516 120.500 0.299 0.000 2.494 522 R HA 0.590 4.931 4.340 0.002 0.000 0.305 522 R C -2.305 174.201 176.300 0.343 0.000 0.959 522 R CA -0.512 55.727 56.100 0.231 0.000 0.864 522 R CB 0.644 31.025 30.300 0.136 0.000 1.159 522 R HN 0.531 nan 8.270 nan 0.000 0.446 523 F N 4.302 124.310 119.950 0.097 0.000 2.771 523 F HA 0.400 4.928 4.527 0.001 0.000 0.365 523 F C -1.272 174.588 175.800 0.099 0.000 1.169 523 F CA -1.178 56.852 58.000 0.050 0.000 1.093 523 F CB 1.063 40.060 39.000 -0.006 0.000 1.363 523 F HN 0.555 nan 8.300 nan 0.000 0.496 524 D N 5.907 126.080 120.400 -0.380 0.000 2.264 524 D HA 0.465 5.107 4.640 0.002 0.000 0.249 524 D C -0.057 175.912 176.300 -0.551 0.000 1.070 524 D CA 0.278 54.096 54.000 -0.304 0.000 0.912 524 D CB 2.110 42.808 40.800 -0.171 0.000 1.193 524 D HN 0.402 nan 8.370 nan 0.000 0.427 525 I N 0.887 121.234 120.570 -0.371 0.000 2.569 525 I HA 0.297 4.468 4.170 0.002 0.000 0.296 525 I C -0.578 175.440 176.117 -0.165 0.000 1.028 525 I CA -0.999 60.086 61.300 -0.357 0.000 1.082 525 I CB 2.241 40.055 38.000 -0.311 0.000 1.264 525 I HN -0.087 nan 8.210 nan 0.000 0.429 526 V N 6.483 126.334 119.914 -0.105 0.000 2.487 526 V HA 0.487 4.608 4.120 0.002 0.000 0.298 526 V C -0.052 176.039 176.094 -0.005 0.000 1.028 526 V CA -0.562 61.707 62.300 -0.052 0.000 0.860 526 V CB 1.721 33.509 31.823 -0.058 0.000 0.991 526 V HN 0.482 nan 8.190 nan 0.000 0.427 527 L N 3.514 124.748 121.223 0.018 0.000 2.358 527 L HA 0.618 4.960 4.340 0.002 0.000 0.268 527 L C 0.629 177.547 176.870 0.079 0.000 1.032 527 L CA -1.035 53.840 54.840 0.059 0.000 0.805 527 L CB 1.289 43.388 42.059 0.067 0.000 1.253 527 L HN 0.552 nan 8.230 nan 0.000 0.452 528 R N 0.625 121.193 120.500 0.114 0.000 2.523 528 R HA 0.037 4.378 4.340 0.002 0.000 0.281 528 R C 0.308 176.743 176.300 0.225 0.000 0.969 528 R CA 0.061 56.254 56.100 0.154 0.000 1.093 528 R CB -0.094 30.332 30.300 0.209 0.000 0.917 528 R HN 0.800 nan 8.270 nan 0.000 0.408 529 G N 2.072 110.927 108.800 0.092 0.000 2.398 529 G HA2 -0.011 3.950 3.960 0.002 0.000 0.246 529 G HA3 -0.011 3.950 3.960 0.002 0.000 0.246 529 G C -0.592 174.451 174.900 0.238 0.000 1.289 529 G CA -0.376 44.807 45.100 0.138 0.000 0.869 529 G HN 0.565 nan 8.290 nan 0.000 0.543 530 Q N 0.717 120.610 119.800 0.155 0.000 2.271 530 Q HA 0.499 4.841 4.340 0.002 0.000 0.258 530 Q C 0.245 176.096 176.000 -0.247 0.000 0.936 530 Q CA -0.817 54.776 55.803 -0.351 0.000 0.909 530 Q CB 0.999 29.541 28.738 -0.327 0.000 1.253 530 Q HN 0.761 nan 8.270 nan 0.000 0.440 531 R N 0.212 120.507 120.500 -0.341 0.000 2.888 531 R HA 0.723 5.064 4.340 0.002 0.000 0.266 531 R C -0.918 175.188 176.300 -0.323 0.000 1.020 531 R CA -0.849 55.048 56.100 -0.338 0.000 0.963 531 R CB 0.666 30.804 30.300 -0.271 0.000 1.197 531 R HN 0.372 nan 8.270 nan 0.000 0.481 532 K N 0.595 120.829 120.400 -0.276 0.000 2.258 532 K HA 0.213 4.534 4.320 0.002 0.000 0.264 532 K C 0.226 176.653 176.600 -0.289 0.000 1.007 532 K CA 0.115 56.266 56.287 -0.226 0.000 0.941 532 K CB -0.171 32.231 32.500 -0.164 0.000 0.966 532 K HN 0.758 nan 8.250 nan 0.000 0.480 533 T N 0.102 114.522 114.554 -0.224 0.000 2.918 533 T HA 0.456 4.807 4.350 0.002 0.000 0.302 533 T C 0.067 174.630 174.700 -0.227 0.000 1.045 533 T CA -0.042 61.916 62.100 -0.236 0.000 1.114 533 T CB 0.140 68.936 68.868 -0.120 0.000 0.965 533 T HN 0.985 nan 8.240 nan 0.000 0.540 534 H N -0.809 118.225 119.070 -0.061 0.000 2.806 534 H HA 0.467 5.024 4.556 0.002 0.000 0.367 534 H C -0.333 174.963 175.328 -0.054 0.000 1.136 534 H CA -2.845 53.106 56.048 -0.161 0.000 1.178 534 H CB -0.073 29.610 29.762 -0.132 0.000 1.718 534 H HN 0.624 nan 8.280 nan 0.000 0.540 535 F N -0.968 119.072 119.950 0.149 0.000 3.019 535 F HA -0.249 4.280 4.527 0.002 0.000 0.259 535 F C 0.090 175.937 175.800 0.077 0.000 0.976 535 F CA 1.070 59.119 58.000 0.081 0.000 0.876 535 F CB -1.515 37.504 39.000 0.031 0.000 0.784 535 F HN 0.640 nan 8.300 nan 0.000 0.786 536 E N 0.512 120.798 120.200 0.143 0.000 2.249 536 E HA 0.243 4.595 4.350 0.002 0.000 0.280 536 E C 0.842 177.485 176.600 0.073 0.000 1.016 536 E CA -0.295 56.166 56.400 0.103 0.000 0.830 536 E CB 0.729 30.463 29.700 0.057 0.000 1.081 536 E HN 0.329 nan 8.360 nan 0.000 0.395 537 N N 0.060 118.800 118.700 0.067 0.000 2.946 537 N HA -0.233 4.508 4.740 0.002 0.000 0.223 537 N C -0.521 175.023 175.510 0.057 0.000 0.850 537 N CA 1.354 54.434 53.050 0.050 0.000 1.057 537 N CB -1.201 37.306 38.487 0.033 0.000 1.020 537 N HN 0.573 nan 8.380 nan 0.000 0.616 538 C N 0.000 119.350 119.300 0.084 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.086 59.018 0.113 0.000 1.963 538 C CB 0.000 27.787 27.740 0.079 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568