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 3ha0_1_B DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITcLVVDLAP SKGTVQLTWS RASGKPVQHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQcRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSVN 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.027 176.094 -0.112 0.000 1.182 336 V CA 0.000 62.235 62.300 -0.109 0.000 1.235 336 V CB 0.000 31.725 31.823 -0.163 0.000 1.184 337 S N 1.460 117.079 115.700 -0.135 0.000 2.546 337 S HA 0.960 5.419 4.470 -0.018 0.000 0.272 337 S C -0.686 173.667 174.600 -0.412 0.000 1.140 337 S CA -0.171 57.870 58.200 -0.265 0.000 0.920 337 S CB 2.097 65.154 63.200 -0.238 0.000 1.083 337 S HN 1.888 nan 8.310 nan 0.000 0.476 338 A N 1.918 124.423 122.820 -0.524 0.000 2.355 338 A HA 0.888 5.198 4.320 -0.018 0.000 0.324 338 A C -1.589 175.589 177.584 -0.677 0.000 1.117 338 A CA -0.814 50.955 52.037 -0.447 0.000 0.785 338 A CB 0.754 19.620 19.000 -0.224 0.000 1.254 338 A HN 0.830 nan 8.150 nan 0.000 0.453 339 Y N 0.299 120.600 120.300 0.002 0.000 2.492 339 Y HA 0.609 5.150 4.550 -0.016 0.000 0.346 339 Y C -0.640 175.280 175.900 0.034 0.000 0.997 339 Y CA -0.858 57.253 58.100 0.018 0.000 1.025 339 Y CB 2.247 40.720 38.460 0.021 0.000 1.263 339 Y HN 0.558 nan 8.280 nan 0.000 0.454 340 L N 3.520 124.864 121.223 0.202 0.000 2.372 340 L HA 0.662 4.991 4.340 -0.018 0.000 0.274 340 L C -0.223 176.750 176.870 0.173 0.000 0.988 340 L CA -0.474 54.473 54.840 0.178 0.000 0.833 340 L CB 1.287 43.442 42.059 0.159 0.000 1.236 340 L HN 0.704 nan 8.230 nan 0.000 0.410 341 S N 4.552 120.338 115.700 0.143 0.000 2.713 341 S HA 0.768 5.227 4.470 -0.018 0.000 0.283 341 S C 0.113 174.749 174.600 0.061 0.000 1.161 341 S CA -0.798 57.455 58.200 0.088 0.000 0.999 341 S CB 1.449 64.673 63.200 0.040 0.000 1.039 341 S HN 0.665 nan 8.310 nan 0.000 0.548 342 R N 0.234 120.745 120.500 0.019 0.000 2.674 342 R HA 0.559 4.888 4.340 -0.018 0.000 0.266 342 R C -2.696 173.435 176.300 -0.281 0.000 1.016 342 R CA -2.204 53.842 56.100 -0.090 0.000 1.062 342 R CB 0.268 30.634 30.300 0.110 0.000 1.142 342 R HN 0.458 nan 8.270 nan 0.000 0.517 343 P HA -0.003 nan 4.420 nan 0.000 0.271 343 P C -0.603 176.507 177.300 -0.318 0.000 1.216 343 P CA -0.260 62.521 63.100 -0.531 0.000 0.776 343 P CB 0.797 31.979 31.700 -0.864 0.000 0.881 344 S N 3.104 118.689 115.700 -0.193 0.000 2.562 344 S HA 0.169 4.628 4.470 -0.018 0.000 0.281 344 S C -1.669 172.887 174.600 -0.073 0.000 1.333 344 S CA -0.714 57.442 58.200 -0.074 0.000 1.052 344 S CB 0.153 63.360 63.200 0.011 0.000 0.884 344 S HN 0.238 nan 8.310 nan 0.000 0.506 345 P HA -0.104 nan 4.420 nan 0.000 0.216 345 P C 1.171 178.585 177.300 0.190 0.000 1.150 345 P CA 0.872 64.070 63.100 0.163 0.000 0.843 345 P CB -0.091 31.739 31.700 0.218 0.000 0.787 346 F N 1.370 121.331 119.950 0.017 0.000 2.046 346 F HA -0.223 4.296 4.527 -0.014 0.000 0.297 346 F C 1.700 177.476 175.800 -0.040 0.000 1.123 346 F CA 1.894 59.899 58.000 0.009 0.000 1.199 346 F CB -0.985 38.011 39.000 -0.007 0.000 0.972 346 F HN -0.170 nan 8.300 nan 0.000 0.474 347 D N 0.311 120.628 120.400 -0.139 0.000 2.149 347 D HA -0.174 4.455 4.640 -0.018 0.000 0.198 347 D C 2.190 178.282 176.300 -0.348 0.000 0.990 347 D CA 1.370 55.196 54.000 -0.290 0.000 0.839 347 D CB -0.600 40.103 40.800 -0.161 0.000 0.948 347 D HN 0.330 nan 8.370 nan 0.000 0.460 348 L N -0.863 120.129 121.223 -0.384 0.000 2.005 348 L HA -0.059 4.271 4.340 -0.018 0.000 0.207 348 L C 1.808 178.331 176.870 -0.579 0.000 1.072 348 L CA 1.668 56.156 54.840 -0.586 0.000 0.744 348 L CB -0.377 41.155 42.059 -0.879 0.000 0.895 348 L HN -0.030 nan 8.230 nan 0.000 0.433 349 F N -1.999 117.861 119.950 -0.150 0.000 2.505 349 F HA 0.089 4.605 4.527 -0.018 0.000 0.289 349 F C 1.977 177.681 175.800 -0.159 0.000 1.101 349 F CA -0.059 57.870 58.000 -0.118 0.000 1.446 349 F CB 0.043 38.999 39.000 -0.074 0.000 1.123 349 F HN -0.060 nan 8.300 nan 0.000 0.564 350 I N -0.099 120.407 120.570 -0.107 0.000 2.729 350 I HA 0.030 4.189 4.170 -0.018 0.000 0.256 350 I C 2.039 177.955 176.117 -0.334 0.000 1.115 350 I CA 1.060 62.228 61.300 -0.219 0.000 1.446 350 I CB -1.097 36.733 38.000 -0.285 0.000 1.176 350 I HN 0.047 nan 8.210 nan 0.000 0.446 351 R N 1.144 121.319 120.500 -0.541 0.000 2.246 351 R HA 0.052 4.381 4.340 -0.018 0.000 0.199 351 R C 0.232 176.384 176.300 -0.247 0.000 0.984 351 R CA 0.021 55.886 56.100 -0.393 0.000 1.015 351 R CB 0.103 30.124 30.300 -0.465 0.000 0.930 351 R HN 0.243 nan 8.270 nan 0.000 0.475 352 K N 0.927 121.181 120.400 -0.244 0.000 3.035 352 K HA -0.138 4.171 4.320 -0.018 0.000 0.262 352 K C -0.778 175.717 176.600 -0.175 0.000 1.024 352 K CA 0.988 57.164 56.287 -0.185 0.000 0.748 352 K CB -1.524 30.907 32.500 -0.116 0.000 1.247 352 K HN 0.328 nan 8.250 nan 0.000 0.482 353 S N -0.865 114.710 115.700 -0.208 0.000 2.312 353 S HA 0.357 4.817 4.470 -0.018 0.000 0.173 353 S C -2.353 172.116 174.600 -0.220 0.000 1.488 353 S CA -1.256 56.834 58.200 -0.182 0.000 1.239 353 S CB 1.681 64.796 63.200 -0.142 0.000 1.215 353 S HN -0.051 nan 8.310 nan 0.000 0.438 354 P HA 0.493 nan 4.420 nan 0.000 0.277 354 P C -0.230 176.871 177.300 -0.332 0.000 1.240 354 P CA -0.007 62.889 63.100 -0.339 0.000 0.798 354 P CB 1.377 32.802 31.700 -0.459 0.000 0.979 355 T N -0.874 113.476 114.554 -0.340 0.000 2.896 355 T HA 0.780 5.119 4.350 -0.018 0.000 0.297 355 T C 0.011 174.490 174.700 -0.368 0.000 1.108 355 T CA -0.871 61.024 62.100 -0.341 0.000 1.004 355 T CB 1.113 69.838 68.868 -0.238 0.000 1.159 355 T HN 0.459 nan 8.240 nan 0.000 0.499 356 I N -1.333 119.014 120.570 -0.372 0.000 2.846 356 I HA 0.834 4.993 4.170 -0.018 0.000 0.307 356 I C -1.058 175.002 176.117 -0.094 0.000 1.053 356 I CA -0.932 60.220 61.300 -0.246 0.000 1.050 356 I CB 2.538 40.395 38.000 -0.239 0.000 1.239 356 I HN 0.602 nan 8.210 nan 0.000 0.439 357 T N 3.303 117.893 114.554 0.061 0.000 2.848 357 T HA 0.267 4.606 4.350 -0.018 0.000 0.285 357 T C -1.000 173.863 174.700 0.271 0.000 0.995 357 T CA -0.330 61.871 62.100 0.167 0.000 0.970 357 T CB 1.274 70.192 68.868 0.083 0.000 0.976 357 T HN 0.755 nan 8.240 nan 0.000 0.441 358 c N 5.807 124.620 118.600 0.354 0.000 2.200 358 c HA 0.647 5.206 4.570 -0.018 0.000 0.328 358 c C 0.060 174.213 174.090 0.105 0.000 1.148 358 c CA -0.854 55.571 56.329 0.160 0.000 1.624 358 c CB -2.065 40.379 42.510 -0.111 0.000 2.167 358 c HN 0.794 nan 8.230 nan 0.000 0.484 359 L N 7.291 128.590 121.223 0.126 0.000 2.305 359 L HA 0.633 4.962 4.340 -0.018 0.000 0.281 359 L C -0.445 176.487 176.870 0.104 0.000 1.085 359 L CA 0.479 55.400 54.840 0.136 0.000 0.813 359 L CB 1.307 43.485 42.059 0.198 0.000 1.157 359 L HN 0.461 nan 8.230 nan 0.000 0.436 360 V N 6.332 126.289 119.914 0.070 0.000 2.376 360 V HA 0.359 4.468 4.120 -0.018 0.000 0.287 360 V C -0.440 175.686 176.094 0.054 0.000 1.015 360 V CA -0.681 61.637 62.300 0.030 0.000 0.834 360 V CB 1.690 33.518 31.823 0.009 0.000 1.001 360 V HN 0.525 nan 8.190 nan 0.000 0.428 361 V N 3.843 123.793 119.914 0.059 0.000 2.364 361 V HA 0.360 4.469 4.120 -0.018 0.000 0.272 361 V C -0.239 175.866 176.094 0.019 0.000 1.036 361 V CA -0.317 62.024 62.300 0.068 0.000 0.880 361 V CB 1.549 33.452 31.823 0.133 0.000 0.991 361 V HN 0.900 nan 8.190 nan 0.000 0.460 362 D N 4.156 124.567 120.400 0.018 0.000 2.460 362 D HA 0.365 4.994 4.640 -0.018 0.000 0.232 362 D C 0.835 177.133 176.300 -0.004 0.000 1.079 362 D CA -0.341 53.654 54.000 -0.009 0.000 0.864 362 D CB 1.331 42.146 40.800 0.025 0.000 1.048 362 D HN 0.384 nan 8.370 nan 0.000 0.523 363 L N 1.997 123.208 121.223 -0.020 0.000 2.376 363 L HA 0.128 4.457 4.340 -0.018 0.000 0.219 363 L C 0.977 177.837 176.870 -0.015 0.000 1.133 363 L CA 0.472 55.304 54.840 -0.012 0.000 0.816 363 L CB -0.110 41.941 42.059 -0.015 0.000 0.933 363 L HN 0.396 nan 8.230 nan 0.000 0.449 364 A N 0.276 123.079 122.820 -0.028 0.000 2.709 364 A HA 0.512 4.821 4.320 -0.018 0.000 0.332 364 A C -2.436 175.157 177.584 0.015 0.000 1.241 364 A CA -1.224 50.801 52.037 -0.020 0.000 0.782 364 A CB -0.024 18.949 19.000 -0.045 0.000 1.109 364 A HN -0.137 nan 8.150 nan 0.000 0.472 365 P HA 0.076 nan 4.420 nan 0.000 0.257 365 P C 0.067 177.408 177.300 0.069 0.000 1.227 365 P CA 0.831 63.969 63.100 0.065 0.000 0.981 365 P CB 0.582 32.307 31.700 0.041 0.000 1.044 366 S N 3.366 119.143 115.700 0.129 0.000 2.593 366 S HA 0.353 4.813 4.470 -0.018 0.000 0.297 366 S C 0.013 174.672 174.600 0.098 0.000 1.112 366 S CA -0.851 57.412 58.200 0.104 0.000 1.043 366 S CB 0.568 63.852 63.200 0.139 0.000 1.054 366 S HN 0.048 nan 8.310 nan 0.000 0.516 367 K N 1.607 122.055 120.400 0.080 0.000 2.414 367 K HA 0.423 4.733 4.320 -0.018 0.000 0.272 367 K C 0.510 177.133 176.600 0.038 0.000 0.993 367 K CA 0.938 57.259 56.287 0.058 0.000 0.964 367 K CB 0.215 32.749 32.500 0.057 0.000 0.925 367 K HN 1.077 nan 8.250 nan 0.000 0.487 368 G N 1.325 110.115 108.800 -0.017 0.000 3.055 368 G HA2 -0.159 3.791 3.960 -0.018 0.000 0.685 368 G HA3 -0.159 3.791 3.960 -0.018 0.000 0.685 368 G C -0.616 174.222 174.900 -0.104 0.000 1.212 368 G CA -0.967 44.087 45.100 -0.077 0.000 0.822 368 G HN 0.402 nan 8.290 nan 0.000 0.610 369 T N 2.085 116.589 114.554 -0.084 0.000 2.814 369 T HA 0.439 4.779 4.350 -0.018 0.000 0.297 369 T C 1.133 175.774 174.700 -0.098 0.000 0.956 369 T CA -0.168 61.892 62.100 -0.067 0.000 1.123 369 T CB 1.253 70.097 68.868 -0.039 0.000 0.902 369 T HN 0.880 nan 8.240 nan 0.000 0.528 370 V N 4.721 124.589 119.914 -0.077 0.000 2.686 370 V HA 0.191 4.300 4.120 -0.018 0.000 0.295 370 V C 0.302 176.373 176.094 -0.037 0.000 1.055 370 V CA -0.550 61.716 62.300 -0.058 0.000 1.050 370 V CB 0.976 32.814 31.823 0.024 0.000 0.984 370 V HN 0.713 nan 8.190 nan 0.000 0.482 371 Q N 4.124 123.899 119.800 -0.042 0.000 2.316 371 Q HA 0.585 4.915 4.340 -0.018 0.000 0.264 371 Q C -1.032 174.924 176.000 -0.072 0.000 0.987 371 Q CA -0.348 55.427 55.803 -0.047 0.000 0.852 371 Q CB 2.353 31.063 28.738 -0.046 0.000 1.287 371 Q HN 0.618 nan 8.270 nan 0.000 0.448 372 L N 2.441 123.609 121.223 -0.091 0.000 2.353 372 L HA 0.409 4.738 4.340 -0.018 0.000 0.270 372 L C -0.304 176.429 176.870 -0.227 0.000 1.003 372 L CA -0.443 54.281 54.840 -0.194 0.000 0.862 372 L CB 1.640 43.581 42.059 -0.196 0.000 1.221 372 L HN 0.389 nan 8.230 nan 0.000 0.430 373 T N 0.781 115.195 114.554 -0.234 0.000 2.795 373 T HA 0.382 4.721 4.350 -0.018 0.000 0.282 373 T C -0.634 173.942 174.700 -0.206 0.000 0.980 373 T CA -0.207 61.813 62.100 -0.133 0.000 1.012 373 T CB 0.838 69.673 68.868 -0.055 0.000 0.936 373 T HN 0.264 nan 8.240 nan 0.000 0.457 374 W N 2.140 123.453 121.300 0.022 0.000 2.512 374 W HA 0.580 5.229 4.660 -0.018 0.000 0.335 374 W C 0.479 177.029 176.519 0.053 0.000 1.088 374 W CA -0.349 57.023 57.345 0.046 0.000 1.236 374 W CB 1.279 30.768 29.460 0.049 0.000 1.307 374 W HN 0.749 nan 8.180 nan 0.000 0.567 375 S N 1.264 117.187 115.700 0.371 0.000 2.567 375 S HA 0.652 5.112 4.470 -0.018 0.000 0.270 375 S C -1.157 173.553 174.600 0.184 0.000 1.152 375 S CA -1.411 56.917 58.200 0.213 0.000 0.835 375 S CB 1.872 65.139 63.200 0.113 0.000 1.115 375 S HN 0.536 nan 8.310 nan 0.000 0.459 376 R N -0.123 120.415 120.500 0.063 0.000 2.787 376 R HA 0.749 5.079 4.340 -0.018 0.000 0.271 376 R C 1.178 177.441 176.300 -0.063 0.000 0.993 376 R CA -0.438 55.617 56.100 -0.074 0.000 0.993 376 R CB 1.549 31.747 30.300 -0.170 0.000 1.155 376 R HN 0.836 nan 8.270 nan 0.000 0.486 377 A N 0.829 123.586 122.820 -0.105 0.000 1.968 377 A HA -0.143 4.166 4.320 -0.018 0.000 0.217 377 A C 1.908 179.451 177.584 -0.067 0.000 1.169 377 A CA 1.791 53.786 52.037 -0.070 0.000 0.638 377 A CB -0.385 18.568 19.000 -0.078 0.000 0.812 377 A HN 0.780 nan 8.150 nan 0.000 0.446 378 S N -1.699 113.945 115.700 -0.093 0.000 2.428 378 S HA 0.296 4.755 4.470 -0.018 0.000 0.230 378 S C 1.541 176.114 174.600 -0.045 0.000 1.014 378 S CA 1.149 59.307 58.200 -0.070 0.000 0.957 378 S CB -0.503 62.645 63.200 -0.086 0.000 0.784 378 S HN 1.909 nan 8.310 nan 0.000 0.499 379 G N 0.990 109.765 108.800 -0.041 0.000 2.132 379 G HA2 -0.222 3.728 3.960 -0.018 0.000 0.234 379 G HA3 -0.222 3.728 3.960 -0.018 0.000 0.234 379 G C -0.096 174.798 174.900 -0.009 0.000 0.989 379 G CA 0.111 45.201 45.100 -0.016 0.000 0.676 379 G HN 0.580 nan 8.290 nan 0.000 0.522 380 K N 0.449 120.837 120.400 -0.020 0.000 2.090 380 K HA 0.520 4.829 4.320 -0.018 0.000 0.250 380 K C -2.336 174.275 176.600 0.018 0.000 1.004 380 K CA -1.793 54.492 56.287 -0.005 0.000 0.919 380 K CB 0.775 33.267 32.500 -0.014 0.000 1.045 380 K HN 0.022 nan 8.250 nan 0.000 0.471 381 P HA -0.001 nan 4.420 nan 0.000 0.271 381 P C -0.715 176.625 177.300 0.067 0.000 1.216 381 P CA -0.501 62.627 63.100 0.047 0.000 0.771 381 P CB 0.602 32.326 31.700 0.039 0.000 0.864 382 V N 0.963 120.929 119.914 0.087 0.000 2.743 382 V HA 0.356 4.465 4.120 -0.018 0.000 0.301 382 V C 0.263 176.388 176.094 0.052 0.000 1.057 382 V CA -0.663 61.695 62.300 0.096 0.000 1.006 382 V CB 0.518 32.420 31.823 0.133 0.000 1.024 382 V HN 0.437 nan 8.190 nan 0.000 0.473 383 Q N 1.114 120.919 119.800 0.008 0.000 2.407 383 Q HA 0.242 4.571 4.340 -0.018 0.000 0.214 383 Q C 0.150 176.155 176.000 0.007 0.000 1.043 383 Q CA -0.498 55.308 55.803 0.005 0.000 0.983 383 Q CB 0.416 29.137 28.738 -0.028 0.000 1.211 383 Q HN 0.884 nan 8.270 nan 0.000 0.564 384 H N 0.623 119.666 119.070 -0.045 0.000 2.886 384 H HA 0.055 4.600 4.556 -0.018 0.000 0.329 384 H C -0.589 174.698 175.328 -0.069 0.000 1.044 384 H CA -0.007 56.022 56.048 -0.031 0.000 1.456 384 H CB 0.625 30.377 29.762 -0.016 0.000 1.464 384 H HN 0.617 nan 8.280 nan 0.000 0.573 385 S N 3.318 118.718 115.700 -0.500 0.000 2.722 385 S HA 0.348 4.807 4.470 -0.018 0.000 0.292 385 S C -0.234 174.157 174.600 -0.349 0.000 1.135 385 S CA -0.921 57.065 58.200 -0.356 0.000 1.003 385 S CB 1.923 64.999 63.200 -0.207 0.000 1.067 385 S HN 0.595 nan 8.310 nan 0.000 0.546 386 T N 1.550 116.025 114.554 -0.132 0.000 2.772 386 T HA 0.441 4.781 4.350 -0.018 0.000 0.288 386 T C -0.187 174.521 174.700 0.013 0.000 0.994 386 T CA -0.474 61.598 62.100 -0.048 0.000 0.951 386 T CB 0.630 69.489 68.868 -0.014 0.000 0.933 386 T HN 0.631 nan 8.240 nan 0.000 0.447 387 R N 2.726 123.238 120.500 0.020 0.000 2.457 387 R HA 0.609 4.938 4.340 -0.018 0.000 0.284 387 R C -0.555 175.768 176.300 0.039 0.000 1.024 387 R CA -0.607 55.518 56.100 0.042 0.000 1.025 387 R CB 0.641 30.963 30.300 0.037 0.000 1.063 387 R HN 0.505 nan 8.270 nan 0.000 0.493 388 K N 2.270 122.695 120.400 0.041 0.000 2.543 388 K HA 0.239 4.548 4.320 -0.018 0.000 0.255 388 K C -1.721 174.900 176.600 0.034 0.000 0.934 388 K CA -0.560 55.748 56.287 0.035 0.000 0.810 388 K CB 1.781 34.301 32.500 0.033 0.000 1.315 388 K HN 0.652 nan 8.250 nan 0.000 0.433 389 E N 2.466 122.684 120.200 0.029 0.000 2.317 389 E HA 0.328 4.668 4.350 -0.018 0.000 0.270 389 E C -1.522 175.093 176.600 0.025 0.000 0.885 389 E CA -0.947 55.470 56.400 0.029 0.000 0.760 389 E CB 2.456 32.173 29.700 0.027 0.000 1.227 389 E HN 0.608 nan 8.360 nan 0.000 0.434 390 E N 1.363 121.579 120.200 0.026 0.000 2.381 390 E HA 0.354 4.693 4.350 -0.018 0.000 0.286 390 E C -1.391 175.222 176.600 0.023 0.000 0.960 390 E CA -1.000 55.413 56.400 0.022 0.000 0.793 390 E CB 1.536 31.247 29.700 0.020 0.000 1.225 390 E HN 0.110 nan 8.360 nan 0.000 0.420 391 K N 2.280 122.692 120.400 0.019 0.000 2.183 391 K HA 0.234 4.543 4.320 -0.018 0.000 0.274 391 K C -0.141 176.469 176.600 0.015 0.000 1.009 391 K CA -0.809 55.490 56.287 0.019 0.000 0.888 391 K CB 1.288 33.798 32.500 0.017 0.000 1.078 391 K HN 0.419 nan 8.250 nan 0.000 0.459 392 Q N 1.793 121.602 119.800 0.016 0.000 2.316 392 Q HA 0.092 4.421 4.340 -0.018 0.000 0.215 392 Q C 1.279 177.285 176.000 0.010 0.000 1.020 392 Q CA 0.012 55.822 55.803 0.012 0.000 0.970 392 Q CB 0.676 29.423 28.738 0.014 0.000 1.187 392 Q HN 0.637 nan 8.270 nan 0.000 0.546 393 R N 0.372 120.876 120.500 0.007 0.000 2.189 393 R HA -0.063 4.267 4.340 -0.018 0.000 0.218 393 R C 0.374 176.677 176.300 0.005 0.000 1.074 393 R CA 1.344 57.447 56.100 0.005 0.000 0.991 393 R CB -0.220 30.082 30.300 0.003 0.000 0.883 393 R HN 0.458 nan 8.270 nan 0.000 0.457 394 N N 0.698 119.402 118.700 0.006 0.000 2.455 394 N HA 0.113 4.842 4.740 -0.018 0.000 0.258 394 N C 0.500 176.013 175.510 0.006 0.000 1.158 394 N CA 0.200 53.253 53.050 0.005 0.000 0.893 394 N CB 0.512 39.002 38.487 0.005 0.000 1.173 394 N HN 0.421 nan 8.380 nan 0.000 0.503 395 G N -0.654 108.151 108.800 0.007 0.000 2.225 395 G HA2 -0.277 3.673 3.960 -0.018 0.000 0.267 395 G HA3 -0.277 3.673 3.960 -0.018 0.000 0.267 395 G C -0.285 174.622 174.900 0.010 0.000 1.024 395 G CA 0.779 45.883 45.100 0.008 0.000 0.784 395 G HN 0.506 nan 8.290 nan 0.000 0.507 396 T N -0.132 114.430 114.554 0.013 0.000 2.888 396 T HA 0.637 4.976 4.350 -0.018 0.000 0.284 396 T C -0.285 174.429 174.700 0.023 0.000 1.017 396 T CA -0.577 61.533 62.100 0.017 0.000 1.022 396 T CB 2.371 71.250 68.868 0.018 0.000 1.013 396 T HN 0.504 nan 8.240 nan 0.000 0.465 397 L N 2.315 123.556 121.223 0.029 0.000 2.317 397 L HA 0.645 4.974 4.340 -0.018 0.000 0.281 397 L C -0.373 176.522 176.870 0.040 0.000 1.024 397 L CA 0.074 54.935 54.840 0.036 0.000 0.810 397 L CB 1.656 43.743 42.059 0.047 0.000 1.240 397 L HN 0.642 nan 8.230 nan 0.000 0.427 398 T N 4.562 119.140 114.554 0.040 0.000 2.864 398 T HA 0.536 4.876 4.350 -0.018 0.000 0.310 398 T C -0.874 173.853 174.700 0.044 0.000 1.040 398 T CA -0.313 61.813 62.100 0.045 0.000 0.977 398 T CB 0.946 69.838 68.868 0.040 0.000 0.976 398 T HN 0.323 nan 8.240 nan 0.000 0.459 399 V N 4.487 124.430 119.914 0.048 0.000 2.417 399 V HA 0.740 4.849 4.120 -0.018 0.000 0.291 399 V C 0.409 176.533 176.094 0.051 0.000 1.024 399 V CA -0.754 61.574 62.300 0.045 0.000 0.861 399 V CB 1.693 33.541 31.823 0.041 0.000 0.985 399 V HN 1.019 nan 8.190 nan 0.000 0.436 400 T N 0.823 115.411 114.554 0.056 0.000 2.876 400 T HA 0.693 5.033 4.350 -0.018 0.000 0.289 400 T C -0.576 174.181 174.700 0.094 0.000 1.014 400 T CA -0.731 61.414 62.100 0.075 0.000 0.986 400 T CB 1.865 70.775 68.868 0.070 0.000 1.021 400 T HN 0.574 nan 8.240 nan 0.000 0.458 401 S N 1.250 117.042 115.700 0.153 0.000 2.605 401 S HA 0.625 5.084 4.470 -0.018 0.000 0.308 401 S C -0.754 174.030 174.600 0.307 0.000 1.113 401 S CA -0.501 57.842 58.200 0.239 0.000 1.049 401 S CB 1.082 64.486 63.200 0.340 0.000 1.001 401 S HN 0.860 nan 8.310 nan 0.000 0.480 402 T N 5.173 119.803 114.554 0.126 0.000 2.779 402 T HA 0.523 4.863 4.350 -0.018 0.000 0.280 402 T C -0.999 173.571 174.700 -0.217 0.000 0.987 402 T CA -0.360 61.731 62.100 -0.015 0.000 0.966 402 T CB 0.984 69.827 68.868 -0.041 0.000 0.933 402 T HN 0.517 nan 8.240 nan 0.000 0.442 403 L N 6.969 127.898 121.223 -0.490 0.000 2.313 403 L HA 0.599 4.929 4.340 -0.018 0.000 0.283 403 L C -2.508 174.051 176.870 -0.518 0.000 1.013 403 L CA -2.287 52.118 54.840 -0.726 0.000 0.816 403 L CB 1.437 42.583 42.059 -1.522 0.000 1.236 403 L HN 0.295 nan 8.230 nan 0.000 0.419 404 P HA 0.297 nan 4.420 nan 0.000 0.286 404 P C -1.062 176.050 177.300 -0.314 0.000 1.269 404 P CA -0.213 62.710 63.100 -0.295 0.000 0.787 404 P CB 1.400 32.988 31.700 -0.187 0.000 0.920 405 V N 0.524 120.233 119.914 -0.342 0.000 3.019 405 V HA 0.911 5.021 4.120 -0.018 0.000 0.317 405 V C 0.306 176.316 176.094 -0.140 0.000 1.094 405 V CA -1.057 61.063 62.300 -0.301 0.000 1.000 405 V CB 1.442 32.901 31.823 -0.606 0.000 1.060 405 V HN 0.602 nan 8.190 nan 0.000 0.443 406 G N 0.717 109.519 108.800 0.004 0.000 2.415 406 G HA2 0.448 4.398 3.960 -0.018 0.000 0.269 406 G HA3 0.448 4.398 3.960 -0.018 0.000 0.269 406 G C 0.539 175.463 174.900 0.040 0.000 1.209 406 G CA 0.441 45.555 45.100 0.024 0.000 0.835 406 G HN 0.939 nan 8.290 nan 0.000 0.534 407 T N 1.231 115.780 114.554 -0.009 0.000 2.588 407 T HA -0.156 4.183 4.350 -0.018 0.000 0.261 407 T C 2.465 177.201 174.700 0.061 0.000 1.069 407 T CA 1.207 63.296 62.100 -0.018 0.000 1.172 407 T CB -0.227 68.607 68.868 -0.056 0.000 0.863 407 T HN 0.522 nan 8.240 nan 0.000 0.408 408 R N 0.777 121.308 120.500 0.050 0.000 2.103 408 R HA -0.182 4.147 4.340 -0.018 0.000 0.242 408 R C 2.007 178.360 176.300 0.089 0.000 1.142 408 R CA 2.047 58.184 56.100 0.062 0.000 0.960 408 R CB -0.433 29.891 30.300 0.040 0.000 0.858 408 R HN 0.327 nan 8.270 nan 0.000 0.439 409 D N -0.429 120.041 120.400 0.116 0.000 2.104 409 D HA -0.248 4.382 4.640 -0.018 0.000 0.194 409 D C 1.485 177.902 176.300 0.195 0.000 0.994 409 D CA 1.117 55.204 54.000 0.145 0.000 0.830 409 D CB -0.512 40.413 40.800 0.209 0.000 0.959 409 D HN 0.437 nan 8.370 nan 0.000 0.452 410 W N 1.229 122.579 121.300 0.084 0.000 2.379 410 W HA -0.147 4.502 4.660 -0.018 0.000 0.307 410 W C 1.680 178.223 176.519 0.040 0.000 1.200 410 W CA 0.612 58.011 57.345 0.089 0.000 1.297 410 W CB -0.163 29.294 29.460 -0.005 0.000 1.140 410 W HN -0.109 nan 8.180 nan 0.000 0.507 411 I N 1.327 121.988 120.570 0.152 0.000 2.226 411 I HA -0.260 3.900 4.170 -0.018 0.000 0.245 411 I C 1.953 178.053 176.117 -0.028 0.000 1.100 411 I CA 1.655 62.996 61.300 0.069 0.000 1.374 411 I CB -1.539 36.536 38.000 0.125 0.000 1.057 411 I HN 0.062 nan 8.210 nan 0.000 0.413 412 E N 0.385 120.575 120.200 -0.016 0.000 2.516 412 E HA 0.074 4.413 4.350 -0.018 0.000 0.199 412 E C 0.899 177.445 176.600 -0.089 0.000 1.069 412 E CA 0.496 56.874 56.400 -0.036 0.000 0.876 412 E CB -0.058 29.635 29.700 -0.011 0.000 0.843 412 E HN 0.630 nan 8.360 nan 0.000 0.530 413 G N 2.536 111.234 108.800 -0.170 0.000 2.392 413 G HA2 -0.217 3.732 3.960 -0.018 0.000 0.215 413 G HA3 -0.217 3.732 3.960 -0.018 0.000 0.215 413 G C -0.361 174.404 174.900 -0.225 0.000 1.097 413 G CA -0.044 44.914 45.100 -0.237 0.000 0.840 413 G HN 0.184 nan 8.290 nan 0.000 0.492 414 E N 0.426 120.486 120.200 -0.233 0.000 2.313 414 E HA 0.711 5.050 4.350 -0.018 0.000 0.272 414 E C 0.252 176.696 176.600 -0.259 0.000 1.038 414 E CA -0.122 56.136 56.400 -0.236 0.000 0.863 414 E CB 0.790 30.345 29.700 -0.241 0.000 1.060 414 E HN 0.092 nan 8.360 nan 0.000 0.402 415 T N 4.192 118.596 114.554 -0.250 0.000 2.770 415 T HA 0.339 4.679 4.350 -0.018 0.000 0.283 415 T C -1.047 173.575 174.700 -0.130 0.000 0.988 415 T CA -0.286 61.751 62.100 -0.105 0.000 0.957 415 T CB -0.025 68.808 68.868 -0.059 0.000 0.930 415 T HN 0.292 nan 8.240 nan 0.000 0.443 416 Y N 1.884 122.282 120.300 0.164 0.000 2.376 416 Y HA 0.547 5.086 4.550 -0.017 0.000 0.325 416 Y C 0.862 176.919 175.900 0.260 0.000 1.199 416 Y CA -0.827 57.418 58.100 0.241 0.000 1.206 416 Y CB 1.220 39.862 38.460 0.303 0.000 1.229 416 Y HN 0.478 nan 8.280 nan 0.000 0.480 417 Q N 1.138 121.198 119.800 0.433 0.000 2.315 417 Q HA 0.514 4.844 4.340 -0.018 0.000 0.273 417 Q C -1.691 174.362 176.000 0.088 0.000 1.053 417 Q CA -0.772 55.163 55.803 0.219 0.000 0.817 417 Q CB 2.850 31.655 28.738 0.111 0.000 1.326 417 Q HN 0.739 nan 8.270 nan 0.000 0.423 418 c N 2.709 121.213 118.600 -0.159 0.000 2.316 418 c HA 0.562 5.122 4.570 -0.018 0.000 0.324 418 c C -0.578 173.326 174.090 -0.311 0.000 1.226 418 c CA -0.410 55.600 56.329 -0.531 0.000 1.450 418 c CB 0.308 42.345 42.510 -0.790 0.000 2.123 418 c HN 0.878 nan 8.230 nan 0.000 0.454 419 R N 4.962 125.300 120.500 -0.271 0.000 2.207 419 R HA 0.669 4.998 4.340 -0.018 0.000 0.334 419 R C -1.069 175.127 176.300 -0.172 0.000 1.013 419 R CA -0.271 55.730 56.100 -0.165 0.000 0.858 419 R CB 0.977 31.216 30.300 -0.103 0.000 1.094 419 R HN 0.692 nan 8.270 nan 0.000 0.457 420 V N 3.806 123.640 119.914 -0.135 0.000 2.427 420 V HA 0.386 4.495 4.120 -0.018 0.000 0.286 420 V C -0.177 175.885 176.094 -0.054 0.000 1.034 420 V CA -0.486 61.752 62.300 -0.104 0.000 0.893 420 V CB 1.873 33.637 31.823 -0.098 0.000 0.982 420 V HN 0.797 nan 8.190 nan 0.000 0.452 421 T N 4.179 118.713 114.554 -0.033 0.000 2.930 421 T HA 0.315 4.655 4.350 -0.018 0.000 0.313 421 T C -0.607 174.108 174.700 0.024 0.000 1.019 421 T CA -0.307 61.788 62.100 -0.008 0.000 1.004 421 T CB 0.190 69.040 68.868 -0.031 0.000 0.987 421 T HN 0.736 nan 8.240 nan 0.000 0.456 422 H N 4.160 123.210 119.070 -0.034 0.000 2.511 422 H HA 0.229 4.774 4.556 -0.018 0.000 0.346 422 H C -1.842 173.468 175.328 -0.029 0.000 1.128 422 H CA -2.038 54.001 56.048 -0.015 0.000 1.342 422 H CB 1.959 31.725 29.762 0.007 0.000 1.470 422 H HN 0.243 nan 8.280 nan 0.000 0.546 423 P HA -0.153 nan 4.420 nan 0.000 0.215 423 P C 0.095 177.257 177.300 -0.230 0.000 1.157 423 P CA 1.514 64.425 63.100 -0.315 0.000 0.874 423 P CB 0.139 31.584 31.700 -0.425 0.000 0.790 424 H N -0.241 118.928 119.070 0.164 0.000 2.588 424 H HA 0.358 4.903 4.556 -0.018 0.000 0.223 424 H C -0.071 175.364 175.328 0.178 0.000 1.804 424 H CA -0.328 55.833 56.048 0.189 0.000 1.269 424 H CB -0.638 29.241 29.762 0.195 0.000 1.670 424 H HN 0.041 nan 8.280 nan 0.000 0.539 425 L N -1.586 119.735 121.223 0.163 0.000 2.592 425 L HA 0.395 4.725 4.340 -0.018 0.000 0.258 425 L C -2.496 174.399 176.870 0.042 0.000 0.926 425 L CA -1.741 53.154 54.840 0.091 0.000 0.885 425 L CB 1.245 43.349 42.059 0.076 0.000 1.380 425 L HN -0.172 nan 8.230 nan 0.000 0.415 426 P HA 0.117 nan 4.420 nan 0.000 0.212 426 P C -0.173 177.128 177.300 0.002 0.000 1.180 426 P CA 0.934 64.040 63.100 0.009 0.000 0.902 426 P CB 0.154 31.859 31.700 0.008 0.000 0.778 427 R N 0.085 120.585 120.500 -0.000 0.000 2.312 427 R HA 0.626 4.955 4.340 -0.018 0.000 0.311 427 R C -0.168 176.126 176.300 -0.010 0.000 1.004 427 R CA -0.600 55.496 56.100 -0.007 0.000 0.902 427 R CB 0.221 30.515 30.300 -0.010 0.000 1.073 427 R HN 0.127 nan 8.270 nan 0.000 0.457 428 A N 3.771 126.582 122.820 -0.015 0.000 2.351 428 A HA 0.391 4.701 4.320 -0.018 0.000 0.257 428 A C -0.342 177.221 177.584 -0.034 0.000 1.087 428 A CA -0.409 51.614 52.037 -0.022 0.000 0.798 428 A CB 0.269 19.252 19.000 -0.028 0.000 1.033 428 A HN 0.637 nan 8.150 nan 0.000 0.488 429 L N 1.760 122.955 121.223 -0.047 0.000 2.312 429 L HA 0.454 4.783 4.340 -0.018 0.000 0.281 429 L C -0.070 176.756 176.870 -0.073 0.000 1.070 429 L CA 0.116 54.919 54.840 -0.062 0.000 0.805 429 L CB 1.086 43.097 42.059 -0.080 0.000 1.174 429 L HN 0.705 nan 8.230 nan 0.000 0.434 430 M N 4.142 123.704 119.600 -0.064 0.000 2.393 430 M HA 0.546 5.015 4.480 -0.018 0.000 0.316 430 M C -0.866 175.401 176.300 -0.055 0.000 1.087 430 M CA -0.680 54.582 55.300 -0.064 0.000 0.937 430 M CB 2.223 34.797 32.600 -0.043 0.000 1.668 430 M HN 0.392 nan 8.290 nan 0.000 0.438 431 R N 1.535 122.000 120.500 -0.059 0.000 2.621 431 R HA 0.689 5.019 4.340 -0.018 0.000 0.292 431 R C -1.017 175.298 176.300 0.025 0.000 0.969 431 R CA -0.647 55.440 56.100 -0.021 0.000 0.887 431 R CB 2.043 32.322 30.300 -0.034 0.000 1.180 431 R HN 0.878 nan 8.270 nan 0.000 0.450 432 S N -0.330 115.410 115.700 0.066 0.000 2.568 432 S HA 0.695 5.154 4.470 -0.018 0.000 0.293 432 S C -0.464 174.234 174.600 0.163 0.000 1.089 432 S CA -0.644 57.627 58.200 0.119 0.000 0.945 432 S CB 2.589 65.839 63.200 0.084 0.000 1.077 432 S HN 0.511 nan 8.310 nan 0.000 0.485 433 T N 0.372 115.073 114.554 0.244 0.000 2.903 433 T HA 0.769 5.108 4.350 -0.018 0.000 0.299 433 T C -1.103 173.769 174.700 0.286 0.000 1.093 433 T CA -0.166 62.110 62.100 0.294 0.000 1.002 433 T CB 1.862 70.962 68.868 0.388 0.000 1.127 433 T HN 1.110 nan 8.240 nan 0.000 0.488 434 T N 1.526 116.183 114.554 0.170 0.000 2.786 434 T HA 0.397 4.736 4.350 -0.018 0.000 0.316 434 T C -1.554 172.911 174.700 -0.391 0.000 1.503 434 T CA -0.776 61.167 62.100 -0.261 0.000 1.019 434 T CB 1.380 70.137 68.868 -0.185 0.000 1.415 434 T HN 0.859 nan 8.240 nan 0.000 0.496 435 K N 2.915 122.751 120.400 -0.939 0.000 2.430 435 K HA 0.146 4.455 4.320 -0.018 0.000 0.280 435 K C 0.411 176.933 176.600 -0.130 0.000 1.063 435 K CA 0.125 56.133 56.287 -0.465 0.000 1.071 435 K CB -0.148 31.967 32.500 -0.643 0.000 0.899 435 K HN 0.740 nan 8.250 nan 0.000 0.473 436 T N 1.536 116.112 114.554 0.037 0.000 2.928 436 T HA 0.077 4.417 4.350 -0.018 0.000 0.305 436 T C -0.053 174.669 174.700 0.037 0.000 1.035 436 T CA -0.623 61.506 62.100 0.047 0.000 1.145 436 T CB 0.937 69.856 68.868 0.085 0.000 0.963 436 T HN 0.394 nan 8.240 nan 0.000 0.545 437 S N 1.891 117.609 115.700 0.030 0.000 2.552 437 S HA 0.801 5.261 4.470 -0.018 0.000 0.314 437 S C 0.304 174.936 174.600 0.053 0.000 1.099 437 S CA -0.454 57.764 58.200 0.030 0.000 1.070 437 S CB 1.485 64.686 63.200 0.002 0.000 0.998 437 S HN 1.264 nan 8.310 nan 0.000 0.474 438 G N 2.742 111.583 108.800 0.069 0.000 2.554 438 G HA2 0.640 4.589 3.960 -0.018 0.000 0.306 438 G HA3 0.640 4.589 3.960 -0.018 0.000 0.306 438 G C -3.317 171.632 174.900 0.082 0.000 1.320 438 G CA -0.854 44.292 45.100 0.077 0.000 0.800 438 G HN 0.473 nan 8.290 nan 0.000 0.481 439 P HA 0.372 nan 4.420 nan 0.000 0.269 439 P C -0.797 176.569 177.300 0.110 0.000 1.215 439 P CA -0.175 62.972 63.100 0.078 0.000 0.780 439 P CB 0.676 32.414 31.700 0.063 0.000 0.898 440 R N 0.659 121.222 120.500 0.105 0.000 2.668 440 R HA 0.826 5.155 4.340 -0.018 0.000 0.279 440 R C -0.328 176.045 176.300 0.122 0.000 0.976 440 R CA -1.010 55.176 56.100 0.143 0.000 0.978 440 R CB 1.444 31.820 30.300 0.127 0.000 1.133 440 R HN 0.635 nan 8.270 nan 0.000 0.484 441 A N 0.610 123.518 122.820 0.148 0.000 2.488 441 A HA 0.721 5.030 4.320 -0.018 0.000 0.298 441 A C -0.915 176.685 177.584 0.027 0.000 1.044 441 A CA -0.591 51.495 52.037 0.082 0.000 0.693 441 A CB 1.715 20.762 19.000 0.078 0.000 1.272 441 A HN 0.734 nan 8.150 nan 0.000 0.402 442 A N 3.202 126.018 122.820 -0.006 0.000 2.371 442 A HA 0.753 5.062 4.320 -0.018 0.000 0.257 442 A C -2.325 175.206 177.584 -0.088 0.000 1.089 442 A CA -1.332 50.664 52.037 -0.068 0.000 0.794 442 A CB -0.252 18.722 19.000 -0.043 0.000 1.029 442 A HN 0.583 nan 8.150 nan 0.000 0.488 443 P HA 0.276 nan 4.420 nan 0.000 0.278 443 P C -0.936 176.305 177.300 -0.099 0.000 1.238 443 P CA -0.205 62.842 63.100 -0.088 0.000 0.794 443 P CB 0.880 32.427 31.700 -0.256 0.000 0.955 444 E N 0.881 121.041 120.200 -0.066 0.000 2.134 444 E HA 0.389 4.728 4.350 -0.018 0.000 0.278 444 E C -0.657 175.713 176.600 -0.385 0.000 0.959 444 E CA -0.965 55.296 56.400 -0.232 0.000 0.783 444 E CB 1.528 31.167 29.700 -0.102 0.000 1.095 444 E HN 0.162 nan 8.360 nan 0.000 0.399 445 V N 4.062 123.642 119.914 -0.557 0.000 2.483 445 V HA 0.380 4.489 4.120 -0.018 0.000 0.295 445 V C -0.948 174.713 176.094 -0.721 0.000 1.035 445 V CA -0.653 61.363 62.300 -0.473 0.000 0.896 445 V CB 0.405 32.036 31.823 -0.320 0.000 0.986 445 V HN 0.577 nan 8.190 nan 0.000 0.447 446 Y N 1.956 122.174 120.300 -0.136 0.000 2.492 446 Y HA 0.782 5.319 4.550 -0.023 0.000 0.346 446 Y C 0.097 175.767 175.900 -0.384 0.000 0.997 446 Y CA -0.789 57.151 58.100 -0.266 0.000 1.025 446 Y CB 2.325 40.682 38.460 -0.171 0.000 1.263 446 Y HN 0.712 nan 8.280 nan 0.000 0.454 447 A N 3.328 125.870 122.820 -0.462 0.000 2.374 447 A HA 0.888 5.197 4.320 -0.018 0.000 0.305 447 A C -1.783 175.532 177.584 -0.448 0.000 1.053 447 A CA -0.593 51.276 52.037 -0.280 0.000 0.726 447 A CB 0.616 19.569 19.000 -0.078 0.000 1.229 447 A HN 0.609 nan 8.150 nan 0.000 0.431 448 F N 0.878 120.956 119.950 0.212 0.000 2.588 448 F HA 0.752 5.255 4.527 -0.040 0.000 0.314 448 F C 0.499 176.358 175.800 0.098 0.000 1.069 448 F CA -0.585 57.499 58.000 0.141 0.000 0.931 448 F CB 2.598 41.672 39.000 0.124 0.000 1.260 448 F HN 0.735 nan 8.300 nan 0.000 0.465 449 A N 0.876 123.840 122.820 0.240 0.000 2.342 449 A HA 0.708 5.017 4.320 -0.018 0.000 0.323 449 A C -0.326 177.287 177.584 0.049 0.000 1.125 449 A CA -0.722 51.362 52.037 0.079 0.000 0.785 449 A CB 0.761 19.764 19.000 0.006 0.000 1.221 449 A HN 0.766 nan 8.150 nan 0.000 0.463 450 T N 1.305 115.857 114.554 -0.003 0.000 2.899 450 T HA 0.597 4.936 4.350 -0.018 0.000 0.295 450 T C -2.040 172.651 174.700 -0.015 0.000 1.033 450 T CA -1.157 60.944 62.100 0.002 0.000 1.084 450 T CB 0.541 69.406 68.868 -0.005 0.000 0.979 450 T HN 0.504 nan 8.240 nan 0.000 0.532 451 P HA 0.236 nan 4.420 nan 0.000 0.277 451 P C -0.347 176.979 177.300 0.044 0.000 1.271 451 P CA -0.655 62.450 63.100 0.009 0.000 0.795 451 P CB 0.478 32.192 31.700 0.024 0.000 1.101 452 E N 0.559 120.772 120.200 0.022 0.000 2.351 452 E HA -0.009 4.330 4.350 -0.018 0.000 0.266 452 E C -0.808 175.858 176.600 0.110 0.000 1.031 452 E CA -0.391 56.045 56.400 0.059 0.000 0.911 452 E CB 0.336 30.052 29.700 0.027 0.000 0.986 452 E HN 0.368 nan 8.360 nan 0.000 0.446 453 W N 7.065 128.355 121.300 -0.016 0.000 2.316 453 W HA 0.265 4.907 4.660 -0.030 0.000 0.311 453 W C -2.327 174.190 176.519 -0.003 0.000 1.217 453 W CA -2.544 54.793 57.345 -0.013 0.000 1.199 453 W CB 0.899 30.349 29.460 -0.016 0.000 1.202 453 W HN 0.466 nan 8.180 nan 0.000 0.528 454 P HA 0.002 nan 4.420 nan 0.000 0.261 454 P C 0.638 177.915 177.300 -0.038 0.000 1.165 454 P CA 2.454 65.391 63.100 -0.272 0.000 0.759 454 P CB 0.372 31.815 31.700 -0.429 0.000 0.772 455 G N 2.722 111.528 108.800 0.009 0.000 3.079 455 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.214 455 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.214 455 G C 0.208 175.160 174.900 0.087 0.000 1.335 455 G CA 0.088 45.222 45.100 0.057 0.000 0.822 455 G HN 0.560 nan 8.290 nan 0.000 0.545 456 S N 2.288 118.073 115.700 0.142 0.000 3.072 456 S HA 0.429 4.889 4.470 -0.018 0.000 0.306 456 S C 1.386 176.069 174.600 0.139 0.000 1.207 456 S CA 0.469 58.751 58.200 0.137 0.000 1.008 456 S CB 0.731 64.027 63.200 0.161 0.000 1.390 456 S HN 0.789 nan 8.310 nan 0.000 0.523 457 R N 0.799 121.371 120.500 0.121 0.000 2.237 457 R HA 0.197 4.526 4.340 -0.018 0.000 0.195 457 R C -0.369 176.065 176.300 0.223 0.000 0.956 457 R CA 0.139 56.329 56.100 0.150 0.000 1.029 457 R CB -0.108 30.261 30.300 0.115 0.000 0.972 457 R HN 0.216 nan 8.270 nan 0.000 0.493 458 D N 1.988 122.484 120.400 0.160 0.000 2.336 458 D HA 0.056 4.685 4.640 -0.018 0.000 0.228 458 D C -0.399 175.995 176.300 0.157 0.000 1.120 458 D CA 0.520 54.593 54.000 0.122 0.000 0.839 458 D CB 0.308 41.119 40.800 0.019 0.000 0.932 458 D HN 0.405 nan 8.370 nan 0.000 0.509 459 K N -0.974 119.594 120.400 0.281 0.000 2.562 459 K HA 0.602 4.911 4.320 -0.018 0.000 0.267 459 K C -0.789 175.945 176.600 0.223 0.000 0.938 459 K CA -1.055 55.393 56.287 0.267 0.000 0.840 459 K CB 2.302 34.863 32.500 0.103 0.000 1.390 459 K HN -0.341 nan 8.250 nan 0.000 0.428 460 R N 0.816 121.411 120.500 0.158 0.000 2.808 460 R HA 0.498 4.828 4.340 -0.018 0.000 0.272 460 R C -0.970 175.279 176.300 -0.085 0.000 0.995 460 R CA -0.930 55.156 56.100 -0.023 0.000 0.917 460 R CB 2.222 32.404 30.300 -0.197 0.000 1.217 460 R HN 0.834 nan 8.270 nan 0.000 0.471 461 T N 2.191 116.684 114.554 -0.102 0.000 2.794 461 T HA 0.528 4.867 4.350 -0.018 0.000 0.280 461 T C 0.276 174.891 174.700 -0.142 0.000 0.987 461 T CA -0.597 61.422 62.100 -0.135 0.000 0.993 461 T CB 0.992 69.796 68.868 -0.106 0.000 0.939 461 T HN 0.181 nan 8.240 nan 0.000 0.449 462 L N 2.466 123.550 121.223 -0.231 0.000 2.309 462 L HA 0.782 5.112 4.340 -0.018 0.000 0.282 462 L C 0.246 177.109 176.870 -0.012 0.000 1.036 462 L CA -0.975 53.767 54.840 -0.163 0.000 0.806 462 L CB 1.315 43.147 42.059 -0.379 0.000 1.220 462 L HN 0.704 nan 8.230 nan 0.000 0.429 463 A N 2.143 125.112 122.820 0.250 0.000 2.365 463 A HA 0.675 4.984 4.320 -0.018 0.000 0.318 463 A C -1.250 176.689 177.584 0.591 0.000 1.091 463 A CA -0.443 51.841 52.037 0.412 0.000 0.763 463 A CB 1.783 21.000 19.000 0.362 0.000 1.248 463 A HN 0.755 nan 8.150 nan 0.000 0.442 464 c N 2.840 121.799 118.600 0.599 0.000 2.482 464 c HA 0.717 5.276 4.570 -0.018 0.000 0.317 464 c C -1.179 173.129 174.090 0.364 0.000 1.197 464 c CA -0.579 55.983 56.329 0.387 0.000 1.432 464 c CB 0.561 43.150 42.510 0.131 0.000 2.062 464 c HN 0.979 nan 8.230 nan 0.000 0.471 465 L N 7.553 128.952 121.223 0.293 0.000 2.287 465 L HA 0.745 5.075 4.340 -0.018 0.000 0.287 465 L C -0.863 176.071 176.870 0.106 0.000 1.022 465 L CA 0.026 54.922 54.840 0.093 0.000 0.814 465 L CB 0.831 43.005 42.059 0.191 0.000 1.217 465 L HN 0.629 nan 8.230 nan 0.000 0.420 466 I N 6.048 126.646 120.570 0.046 0.000 2.411 466 I HA 0.449 4.608 4.170 -0.018 0.000 0.284 466 I C -0.468 175.837 176.117 0.314 0.000 1.012 466 I CA -0.341 61.027 61.300 0.114 0.000 1.119 466 I CB 1.422 39.439 38.000 0.028 0.000 1.261 466 I HN 0.741 nan 8.210 nan 0.000 0.448 467 Q N 4.579 124.563 119.800 0.307 0.000 2.544 467 Q HA 0.546 4.876 4.340 -0.018 0.000 0.291 467 Q C -0.520 175.615 176.000 0.224 0.000 1.068 467 Q CA -0.969 55.003 55.803 0.282 0.000 0.785 467 Q CB 1.701 30.540 28.738 0.167 0.000 1.481 467 Q HN 0.455 nan 8.270 nan 0.000 0.430 468 N N -0.606 118.132 118.700 0.062 0.000 2.754 468 N HA -0.154 4.575 4.740 -0.018 0.000 0.248 468 N C -1.386 174.149 175.510 0.043 0.000 1.093 468 N CA 1.377 54.436 53.050 0.015 0.000 0.699 468 N CB -1.653 36.866 38.487 0.052 0.000 1.016 468 N HN 0.625 nan 8.380 nan 0.000 0.552 469 F N -0.530 119.440 119.950 0.033 0.000 2.556 469 F HA 0.864 5.378 4.527 -0.022 0.000 0.327 469 F C 0.283 176.178 175.800 0.159 0.000 1.059 469 F CA -1.353 56.609 58.000 -0.063 0.000 0.953 469 F CB 1.349 40.154 39.000 -0.324 0.000 1.227 469 F HN 0.001 nan 8.300 nan 0.000 0.478 470 M N 0.280 120.116 119.600 0.393 0.000 2.471 470 M HA 0.594 5.063 4.480 -0.018 0.000 0.284 470 M C -3.292 173.315 176.300 0.510 0.000 1.203 470 M CA -1.828 53.765 55.300 0.488 0.000 0.915 470 M CB 2.182 34.995 32.600 0.355 0.000 1.734 470 M HN 0.272 nan 8.290 nan 0.000 0.485 471 P HA 0.125 nan 4.420 nan 0.000 0.286 471 P C 0.059 177.521 177.300 0.270 0.000 1.293 471 P CA -0.130 63.142 63.100 0.286 0.000 0.770 471 P CB 0.243 32.034 31.700 0.152 0.000 1.206 472 E N -0.929 119.114 120.200 -0.263 0.000 2.268 472 E HA -0.114 4.225 4.350 -0.018 0.000 0.195 472 E C -0.433 176.228 176.600 0.101 0.000 0.995 472 E CA 0.592 56.731 56.400 -0.435 0.000 0.836 472 E CB -0.673 28.363 29.700 -1.106 0.000 0.763 472 E HN 0.286 nan 8.360 nan 0.000 0.491 473 D N 1.524 121.962 120.400 0.064 0.000 2.487 473 D HA 0.241 4.870 4.640 -0.018 0.000 0.243 473 D C -0.273 176.049 176.300 0.037 0.000 1.154 473 D CA 0.659 54.686 54.000 0.045 0.000 0.876 473 D CB 1.006 41.825 40.800 0.031 0.000 1.161 473 D HN 0.254 nan 8.370 nan 0.000 0.478 474 I N 0.632 121.202 120.570 0.001 0.000 2.753 474 I HA 0.103 4.262 4.170 -0.018 0.000 0.291 474 I C -1.120 174.970 176.117 -0.045 0.000 1.425 474 I CA -0.287 60.965 61.300 -0.081 0.000 1.039 474 I CB 1.504 39.292 38.000 -0.353 0.000 1.349 474 I HN 0.122 nan 8.210 nan 0.000 0.430 475 S N 4.950 120.634 115.700 -0.025 0.000 2.578 475 S HA 0.767 5.226 4.470 -0.018 0.000 0.283 475 S C -0.891 173.666 174.600 -0.073 0.000 1.195 475 S CA -0.564 57.630 58.200 -0.009 0.000 1.050 475 S CB 1.973 65.214 63.200 0.070 0.000 1.012 475 S HN 0.370 nan 8.310 nan 0.000 0.511 476 V N 3.285 123.148 119.914 -0.085 0.000 2.686 476 V HA 0.546 4.656 4.120 -0.018 0.000 0.306 476 V C -0.779 175.157 176.094 -0.264 0.000 1.065 476 V CA -0.738 61.453 62.300 -0.181 0.000 0.894 476 V CB 1.729 33.463 31.823 -0.147 0.000 1.004 476 V HN 0.971 nan 8.190 nan 0.000 0.424 477 Q N 2.833 122.408 119.800 -0.376 0.000 2.379 477 Q HA 0.619 4.949 4.340 -0.018 0.000 0.278 477 Q C -2.102 173.649 176.000 -0.415 0.000 1.068 477 Q CA -0.914 54.678 55.803 -0.352 0.000 0.816 477 Q CB 2.365 30.970 28.738 -0.221 0.000 1.387 477 Q HN 0.558 nan 8.270 nan 0.000 0.413 478 W N 1.603 122.781 121.300 -0.203 0.000 2.570 478 W HA 0.689 5.342 4.660 -0.011 0.000 0.337 478 W C -1.098 175.441 176.519 0.034 0.000 1.067 478 W CA -0.567 56.743 57.345 -0.057 0.000 1.229 478 W CB 1.531 30.973 29.460 -0.029 0.000 1.355 478 W HN 0.506 nan 8.180 nan 0.000 0.555 479 L N 2.519 123.951 121.223 0.348 0.000 2.445 479 L HA 0.428 4.758 4.340 -0.018 0.000 0.262 479 L C -0.647 176.413 176.870 0.318 0.000 0.974 479 L CA -0.824 54.164 54.840 0.248 0.000 0.822 479 L CB 2.159 44.288 42.059 0.116 0.000 1.339 479 L HN 0.435 nan 8.230 nan 0.000 0.409 480 H N 3.857 122.995 119.070 0.112 0.000 2.759 480 H HA 0.312 4.859 4.556 -0.015 0.000 0.354 480 H C -0.601 174.710 175.328 -0.029 0.000 1.074 480 H CA -0.447 55.598 56.048 -0.005 0.000 1.226 480 H CB 1.607 31.389 29.762 0.033 0.000 1.648 480 H HN 0.737 nan 8.280 nan 0.000 0.529 481 N N 4.259 122.669 118.700 -0.483 0.000 2.740 481 N HA -0.173 4.556 4.740 -0.018 0.000 0.248 481 N C -0.368 175.068 175.510 -0.123 0.000 1.062 481 N CA 1.296 54.163 53.050 -0.305 0.000 0.704 481 N CB -0.663 37.662 38.487 -0.270 0.000 0.968 481 N HN 0.794 nan 8.380 nan 0.000 0.547 482 E N -3.489 116.663 120.200 -0.080 0.000 2.660 482 E HA -0.218 4.121 4.350 -0.018 0.000 0.260 482 E C -0.330 176.274 176.600 0.007 0.000 1.122 482 E CA 0.936 57.321 56.400 -0.025 0.000 0.755 482 E CB -1.792 27.890 29.700 -0.029 0.000 1.345 482 E HN 0.436 nan 8.360 nan 0.000 0.421 483 V N 0.761 120.691 119.914 0.026 0.000 2.448 483 V HA 0.217 4.326 4.120 -0.018 0.000 0.295 483 V C 0.662 176.813 176.094 0.095 0.000 1.025 483 V CA -0.676 61.657 62.300 0.056 0.000 0.859 483 V CB 1.875 33.732 31.823 0.058 0.000 0.988 483 V HN 0.120 nan 8.190 nan 0.000 0.431 484 Q N 3.765 123.616 119.800 0.085 0.000 2.297 484 Q HA 0.376 4.705 4.340 -0.018 0.000 0.267 484 Q C -0.699 175.369 176.000 0.114 0.000 1.006 484 Q CA -0.186 55.673 55.803 0.093 0.000 0.896 484 Q CB 0.666 29.439 28.738 0.059 0.000 1.186 484 Q HN 0.647 nan 8.270 nan 0.000 0.392 485 L N 5.804 127.124 121.223 0.161 0.000 2.453 485 L HA 0.345 4.675 4.340 -0.018 0.000 0.261 485 L C -1.878 175.079 176.870 0.145 0.000 1.179 485 L CA -2.139 52.800 54.840 0.165 0.000 0.813 485 L CB 0.122 42.309 42.059 0.213 0.000 1.110 485 L HN 0.610 nan 8.230 nan 0.000 0.466 486 P HA 0.046 nan 4.420 nan 0.000 0.269 486 P C -0.295 177.059 177.300 0.090 0.000 1.209 486 P CA -0.256 62.888 63.100 0.073 0.000 0.776 486 P CB 0.527 32.251 31.700 0.040 0.000 0.876 487 D N 1.898 122.318 120.400 0.033 0.000 2.178 487 D HA -0.144 4.485 4.640 -0.018 0.000 0.201 487 D C 1.792 177.945 176.300 -0.245 0.000 0.980 487 D CA 1.508 55.458 54.000 -0.084 0.000 0.842 487 D CB -0.522 40.230 40.800 -0.081 0.000 0.948 487 D HN 0.394 nan 8.370 nan 0.000 0.472 488 A N 0.616 123.367 122.820 -0.115 0.000 2.178 488 A HA -0.134 4.175 4.320 -0.018 0.000 0.218 488 A C 2.070 179.595 177.584 -0.098 0.000 1.157 488 A CA 0.841 52.813 52.037 -0.108 0.000 0.689 488 A CB -0.165 18.801 19.000 -0.057 0.000 0.787 488 A HN -0.022 nan 8.150 nan 0.000 0.465 489 R N -0.193 120.270 120.500 -0.062 0.000 2.127 489 R HA 0.034 4.363 4.340 -0.018 0.000 0.217 489 R C 0.844 177.130 176.300 -0.022 0.000 1.074 489 R CA 1.041 57.128 56.100 -0.023 0.000 0.991 489 R CB -0.331 29.991 30.300 0.036 0.000 0.895 489 R HN 0.918 nan 8.270 nan 0.000 0.450 490 H N -2.395 116.663 119.070 -0.020 0.000 2.713 490 H HA 0.531 5.074 4.556 -0.022 0.000 0.340 490 H C -1.015 174.339 175.328 0.043 0.000 1.271 490 H CA -0.621 55.419 56.048 -0.013 0.000 1.306 490 H CB 1.700 31.521 29.762 0.099 0.000 1.839 490 H HN -0.145 nan 8.280 nan 0.000 0.627 491 S N 0.153 115.975 115.700 0.203 0.000 2.614 491 S HA 0.373 4.832 4.470 -0.018 0.000 0.275 491 S C -1.504 173.259 174.600 0.271 0.000 1.161 491 S CA -0.532 57.745 58.200 0.127 0.000 0.969 491 S CB 1.113 64.347 63.200 0.057 0.000 1.059 491 S HN 0.766 nan 8.310 nan 0.000 0.482 492 T N 3.666 118.366 114.554 0.245 0.000 2.829 492 T HA 0.593 4.932 4.350 -0.018 0.000 0.280 492 T C 0.234 175.041 174.700 0.177 0.000 0.999 492 T CA -0.647 61.606 62.100 0.255 0.000 0.983 492 T CB 1.535 70.559 68.868 0.261 0.000 0.968 492 T HN 0.807 nan 8.240 nan 0.000 0.446 493 T N 0.755 115.430 114.554 0.202 0.000 2.849 493 T HA 0.391 4.730 4.350 -0.018 0.000 0.284 493 T C 0.276 175.041 174.700 0.109 0.000 1.004 493 T CA -1.050 61.145 62.100 0.159 0.000 1.021 493 T CB 0.395 69.398 68.868 0.225 0.000 1.013 493 T HN 0.717 nan 8.240 nan 0.000 0.527 494 Q N 0.411 120.248 119.800 0.062 0.000 2.373 494 Q HA 0.378 4.707 4.340 -0.018 0.000 0.255 494 Q C -2.643 173.349 176.000 -0.014 0.000 0.980 494 Q CA -1.858 53.961 55.803 0.027 0.000 0.882 494 Q CB -0.490 28.254 28.738 0.011 0.000 1.249 494 Q HN 0.333 nan 8.270 nan 0.000 0.438 495 P HA 0.065 nan 4.420 nan 0.000 0.266 495 P C -1.008 176.252 177.300 -0.066 0.000 1.215 495 P CA 0.217 63.298 63.100 -0.031 0.000 0.763 495 P CB 0.567 32.262 31.700 -0.008 0.000 0.806 496 R N 2.316 122.615 120.500 -0.335 0.000 2.787 496 R HA 0.424 4.753 4.340 -0.018 0.000 0.271 496 R C 0.201 176.377 176.300 -0.207 0.000 0.993 496 R CA -1.075 54.832 56.100 -0.321 0.000 0.993 496 R CB 1.434 31.359 30.300 -0.624 0.000 1.155 496 R HN 0.290 nan 8.270 nan 0.000 0.486 497 K N 1.594 121.951 120.400 -0.072 0.000 2.270 497 K HA 0.086 4.396 4.320 -0.018 0.000 0.276 497 K C 0.333 176.978 176.600 0.075 0.000 1.023 497 K CA 0.103 56.275 56.287 -0.192 0.000 0.955 497 K CB 1.384 33.760 32.500 -0.207 0.000 0.975 497 K HN 0.736 nan 8.250 nan 0.000 0.471 498 T N -0.450 114.113 114.554 0.015 0.000 2.814 498 T HA 0.236 4.576 4.350 -0.018 0.000 0.284 498 T C 1.166 175.856 174.700 -0.016 0.000 0.998 498 T CA -0.497 61.650 62.100 0.079 0.000 0.935 498 T CB 0.667 69.542 68.868 0.011 0.000 1.167 498 T HN 0.292 nan 8.240 nan 0.000 0.545 499 K N 0.184 120.567 120.400 -0.028 0.000 2.228 499 K HA 0.158 4.468 4.320 -0.018 0.000 0.202 499 K C 1.682 178.253 176.600 -0.048 0.000 1.051 499 K CA 0.858 57.124 56.287 -0.034 0.000 0.960 499 K CB -0.950 31.530 32.500 -0.032 0.000 0.743 499 K HN 0.740 nan 8.250 nan 0.000 0.458 500 G N 0.151 108.916 108.800 -0.058 0.000 3.048 500 G HA2 -0.067 3.882 3.960 -0.018 0.000 0.151 500 G HA3 -0.067 3.882 3.960 -0.018 0.000 0.151 500 G C 0.828 175.671 174.900 -0.095 0.000 1.803 500 G CA 0.247 45.309 45.100 -0.062 0.000 1.047 500 G HN 0.264 nan 8.290 nan 0.000 0.513 501 S N -1.093 114.542 115.700 -0.107 0.000 2.701 501 S HA 0.416 4.876 4.470 -0.018 0.000 0.242 501 S C 0.731 175.194 174.600 -0.229 0.000 1.025 501 S CA 0.507 58.623 58.200 -0.140 0.000 1.016 501 S CB -0.315 62.842 63.200 -0.071 0.000 0.977 501 S HN 0.837 nan 8.310 nan 0.000 0.546 502 G N 0.308 108.960 108.800 -0.247 0.000 2.601 502 G HA2 0.646 4.595 3.960 -0.018 0.000 0.317 502 G HA3 0.646 4.595 3.960 -0.018 0.000 0.317 502 G C -1.122 173.453 174.900 -0.541 0.000 1.246 502 G CA -0.627 44.300 45.100 -0.288 0.000 1.012 502 G HN 0.269 nan 8.290 nan 0.000 0.494 503 F N -0.668 118.987 119.950 -0.491 0.000 2.523 503 F HA 0.689 5.204 4.527 -0.020 0.000 0.329 503 F C 0.007 175.393 175.800 -0.690 0.000 1.061 503 F CA -0.619 57.018 58.000 -0.605 0.000 0.967 503 F CB 2.157 40.711 39.000 -0.743 0.000 1.218 503 F HN 0.508 nan 8.300 nan 0.000 0.480 504 F N 0.263 120.094 119.950 -0.199 0.000 2.603 504 F HA 0.889 5.403 4.527 -0.022 0.000 0.317 504 F C -1.711 174.167 175.800 0.131 0.000 1.066 504 F CA -1.490 56.480 58.000 -0.049 0.000 0.941 504 F CB 1.440 40.394 39.000 -0.077 0.000 1.291 504 F HN 0.372 nan 8.300 nan 0.000 0.472 505 V N 2.830 122.932 119.914 0.314 0.000 2.891 505 V HA 0.568 4.677 4.120 -0.018 0.000 0.304 505 V C -1.829 174.358 176.094 0.154 0.000 1.171 505 V CA -0.868 61.559 62.300 0.212 0.000 0.943 505 V CB 1.952 33.924 31.823 0.249 0.000 1.037 505 V HN 0.810 nan 8.190 nan 0.000 0.427 506 F N 3.466 123.606 119.950 0.318 0.000 2.440 506 F HA 0.798 5.315 4.527 -0.016 0.000 0.328 506 F C 0.604 176.552 175.800 0.248 0.000 1.070 506 F CA -0.101 58.071 58.000 0.287 0.000 1.011 506 F CB 2.181 41.343 39.000 0.270 0.000 1.226 506 F HN 0.506 nan 8.300 nan 0.000 0.491 507 S N 2.003 118.004 115.700 0.502 0.000 2.575 507 S HA 0.543 5.003 4.470 -0.018 0.000 0.278 507 S C -1.254 173.658 174.600 0.520 0.000 1.139 507 S CA -0.742 57.743 58.200 0.474 0.000 0.954 507 S CB 1.138 64.601 63.200 0.439 0.000 1.054 507 S HN 0.715 nan 8.310 nan 0.000 0.483 508 R N 3.265 123.980 120.500 0.359 0.000 2.562 508 R HA 0.805 5.135 4.340 -0.018 0.000 0.298 508 R C -1.938 174.332 176.300 -0.050 0.000 0.961 508 R CA -0.740 55.447 56.100 0.145 0.000 0.881 508 R CB 1.296 31.643 30.300 0.079 0.000 1.159 508 R HN 0.536 nan 8.270 nan 0.000 0.450 509 L N 2.845 123.856 121.223 -0.352 0.000 2.516 509 L HA 0.365 4.695 4.340 -0.018 0.000 0.267 509 L C -1.310 175.306 176.870 -0.423 0.000 0.957 509 L CA -0.178 54.337 54.840 -0.541 0.000 0.860 509 L CB 2.185 43.479 42.059 -1.275 0.000 1.265 509 L HN 0.697 nan 8.230 nan 0.000 0.403 510 E N 4.201 124.243 120.200 -0.262 0.000 2.259 510 E HA 0.503 4.842 4.350 -0.018 0.000 0.281 510 E C -0.438 176.040 176.600 -0.204 0.000 1.037 510 E CA -0.503 55.778 56.400 -0.197 0.000 0.854 510 E CB 1.664 31.294 29.700 -0.117 0.000 1.051 510 E HN 0.510 nan 8.360 nan 0.000 0.409 511 V N 0.033 119.833 119.914 -0.191 0.000 2.994 511 V HA 0.704 4.813 4.120 -0.018 0.000 0.318 511 V C 0.112 176.235 176.094 0.048 0.000 1.085 511 V CA -0.802 61.415 62.300 -0.137 0.000 0.998 511 V CB 1.746 33.362 31.823 -0.345 0.000 1.063 511 V HN 0.769 nan 8.190 nan 0.000 0.447 512 T N -0.935 113.627 114.554 0.014 0.000 2.942 512 T HA 0.488 4.827 4.350 -0.018 0.000 0.289 512 T C 0.746 175.116 174.700 -0.550 0.000 1.044 512 T CA -0.323 61.711 62.100 -0.109 0.000 1.023 512 T CB 1.936 70.725 68.868 -0.133 0.000 1.123 512 T HN 0.868 nan 8.240 nan 0.000 0.512 513 R N 0.428 120.380 120.500 -0.914 0.000 2.120 513 R HA -0.031 4.299 4.340 -0.018 0.000 0.234 513 R C 2.384 178.046 176.300 -1.063 0.000 1.123 513 R CA 1.496 56.572 56.100 -1.706 0.000 0.975 513 R CB -0.909 28.904 30.300 -0.812 0.000 0.866 513 R HN 0.826 nan 8.270 nan 0.000 0.446 514 A N 0.518 123.022 122.820 -0.527 0.000 2.070 514 A HA -0.155 4.154 4.320 -0.018 0.000 0.220 514 A C 1.715 179.166 177.584 -0.221 0.000 1.159 514 A CA 1.408 53.265 52.037 -0.301 0.000 0.656 514 A CB -0.217 18.680 19.000 -0.172 0.000 0.800 514 A HN 0.493 nan 8.150 nan 0.000 0.453 515 E N -1.273 118.796 120.200 -0.218 0.000 2.075 515 E HA -0.120 4.220 4.350 -0.018 0.000 0.190 515 E C 1.823 178.509 176.600 0.143 0.000 0.969 515 E CA 1.146 57.523 56.400 -0.037 0.000 0.815 515 E CB -0.269 29.405 29.700 -0.044 0.000 0.776 515 E HN 1.003 nan 8.360 nan 0.000 0.457 516 W N 1.722 123.164 121.300 0.236 0.000 2.518 516 W HA 0.107 4.770 4.660 0.004 0.000 0.273 516 W C 1.278 177.899 176.519 0.170 0.000 1.247 516 W CA 0.408 57.933 57.345 0.301 0.000 1.288 516 W CB -0.276 29.406 29.460 0.370 0.000 1.107 516 W HN -0.099 nan 8.180 nan 0.000 0.586 517 E N 0.428 120.615 120.200 -0.022 0.000 2.208 517 E HA -0.217 4.123 4.350 -0.018 0.000 0.193 517 E C 2.230 178.872 176.600 0.070 0.000 0.988 517 E CA 1.084 57.518 56.400 0.056 0.000 0.828 517 E CB -0.253 29.376 29.700 -0.119 0.000 0.763 517 E HN 0.343 nan 8.360 nan 0.000 0.478 518 Q N 1.387 121.223 119.800 0.059 0.000 2.049 518 Q HA -0.097 4.232 4.340 -0.018 0.000 0.198 518 Q C 0.283 176.328 176.000 0.076 0.000 0.971 518 Q CA 1.145 56.987 55.803 0.065 0.000 0.833 518 Q CB 0.372 29.156 28.738 0.077 0.000 0.896 518 Q HN -0.107 nan 8.270 nan 0.000 0.434 519 K N 1.218 121.699 120.400 0.135 0.000 2.690 519 K HA 0.099 4.408 4.320 -0.018 0.000 0.264 519 K C -2.022 174.658 176.600 0.133 0.000 1.040 519 K CA -0.163 56.155 56.287 0.051 0.000 0.946 519 K CB 1.117 33.516 32.500 -0.168 0.000 1.268 519 K HN -0.123 nan 8.250 nan 0.000 0.473 520 D N 3.607 124.107 120.400 0.168 0.000 2.608 520 D HA 0.129 4.758 4.640 -0.018 0.000 0.224 520 D C -1.096 175.285 176.300 0.135 0.000 1.123 520 D CA 0.396 54.552 54.000 0.260 0.000 1.030 520 D CB 0.122 41.081 40.800 0.266 0.000 1.093 520 D HN 0.584 nan 8.370 nan 0.000 0.497 521 E N 1.920 122.082 120.200 -0.063 0.000 2.397 521 E HA 0.254 4.593 4.350 -0.018 0.000 0.293 521 E C -1.662 174.794 176.600 -0.241 0.000 0.930 521 E CA -0.631 55.755 56.400 -0.023 0.000 0.793 521 E CB 0.606 30.283 29.700 -0.038 0.000 1.259 521 E HN 0.017 nan 8.360 nan 0.000 0.406 522 F N 3.514 123.609 119.950 0.241 0.000 2.540 522 F HA 0.529 5.065 4.527 0.015 0.000 0.317 522 F C -0.350 175.600 175.800 0.251 0.000 1.104 522 F CA -0.850 57.337 58.000 0.310 0.000 0.913 522 F CB 1.289 40.489 39.000 0.333 0.000 1.170 522 F HN 0.320 nan 8.300 nan 0.000 0.450 523 I N 2.657 123.438 120.570 0.352 0.000 2.336 523 I HA 0.266 4.425 4.170 -0.018 0.000 0.292 523 I C -0.531 175.569 176.117 -0.027 0.000 0.991 523 I CA -0.736 60.643 61.300 0.132 0.000 1.227 523 I CB 1.402 39.428 38.000 0.044 0.000 1.366 523 I HN 0.656 nan 8.210 nan 0.000 0.466 524 c N 8.044 126.468 118.600 -0.294 0.000 2.223 524 c HA 0.640 5.199 4.570 -0.018 0.000 0.324 524 c C 0.218 174.016 174.090 -0.487 0.000 1.196 524 c CA -0.527 55.327 56.329 -0.791 0.000 1.628 524 c CB -0.744 41.195 42.510 -0.951 0.000 2.229 524 c HN 0.844 nan 8.230 nan 0.000 0.486 525 R N 4.405 124.636 120.500 -0.448 0.000 2.437 525 R HA 0.713 5.042 4.340 -0.018 0.000 0.310 525 R C -0.621 175.519 176.300 -0.267 0.000 0.955 525 R CA -0.061 55.875 56.100 -0.275 0.000 0.851 525 R CB 1.357 31.556 30.300 -0.169 0.000 1.161 525 R HN 0.865 nan 8.270 nan 0.000 0.446 526 A N 3.755 126.446 122.820 -0.215 0.000 2.330 526 A HA 0.558 4.867 4.320 -0.018 0.000 0.327 526 A C -1.041 176.473 177.584 -0.117 0.000 1.155 526 A CA -0.670 51.253 52.037 -0.190 0.000 0.803 526 A CB 1.602 20.463 19.000 -0.231 0.000 1.208 526 A HN 0.492 nan 8.150 nan 0.000 0.477 527 V N 4.371 124.246 119.914 -0.065 0.000 2.370 527 V HA 0.421 4.530 4.120 -0.018 0.000 0.283 527 V C -0.123 175.966 176.094 -0.009 0.000 1.023 527 V CA -0.274 62.022 62.300 -0.006 0.000 0.857 527 V CB 0.921 32.812 31.823 0.113 0.000 0.985 527 V HN 0.948 nan 8.190 nan 0.000 0.443 528 H N 2.984 121.946 119.070 -0.180 0.000 2.930 528 H HA 0.286 4.832 4.556 -0.018 0.000 0.371 528 H C 0.690 175.825 175.328 -0.322 0.000 1.169 528 H CA -0.406 55.523 56.048 -0.198 0.000 1.157 528 H CB 2.572 32.200 29.762 -0.224 0.000 1.789 528 H HN 0.780 nan 8.280 nan 0.000 0.547 529 E N 2.798 122.610 120.200 -0.647 0.000 2.097 529 E HA -0.153 4.187 4.350 -0.018 0.000 0.196 529 E C 0.940 177.418 176.600 -0.203 0.000 1.000 529 E CA 1.543 57.637 56.400 -0.510 0.000 0.804 529 E CB 0.058 29.643 29.700 -0.191 0.000 0.740 529 E HN 0.576 nan 8.360 nan 0.000 0.454 530 A N 0.096 123.026 122.820 0.183 0.000 2.337 530 A HA 0.444 4.754 4.320 -0.018 0.000 0.227 530 A C 0.746 178.370 177.584 0.067 0.000 1.259 530 A CA 0.386 52.511 52.037 0.146 0.000 0.870 530 A CB 0.140 19.270 19.000 0.216 0.000 0.927 530 A HN 0.247 nan 8.150 nan 0.000 0.497 531 A N 0.838 123.675 122.820 0.028 0.000 2.539 531 A HA 0.526 4.836 4.320 -0.018 0.000 0.306 531 A C 0.532 178.070 177.584 -0.076 0.000 1.392 531 A CA -0.067 51.944 52.037 -0.045 0.000 1.060 531 A CB -0.443 18.520 19.000 -0.061 0.000 1.134 531 A HN 0.254 nan 8.150 nan 0.000 0.542 532 S N 2.830 118.496 115.700 -0.056 0.000 2.585 532 S HA 0.373 4.832 4.470 -0.018 0.000 0.273 532 S C -1.012 173.554 174.600 -0.056 0.000 1.339 532 S CA -0.503 57.665 58.200 -0.054 0.000 1.028 532 S CB 0.722 63.900 63.200 -0.037 0.000 0.906 532 S HN 0.737 nan 8.310 nan 0.000 0.528 533 P HA 0.136 nan 4.420 nan 0.000 0.252 533 P C 0.042 177.312 177.300 -0.049 0.000 1.211 533 P CA 0.151 63.226 63.100 -0.043 0.000 0.824 533 P CB 0.232 31.913 31.700 -0.032 0.000 1.077 534 S N -0.079 115.587 115.700 -0.057 0.000 2.558 534 S HA 0.231 4.690 4.470 -0.018 0.000 0.238 534 S C 0.289 174.839 174.600 -0.083 0.000 1.183 534 S CA -0.533 57.634 58.200 -0.055 0.000 1.185 534 S CB -0.139 63.040 63.200 -0.034 0.000 1.003 534 S HN -0.101 nan 8.310 nan 0.000 0.478 535 Q N -1.008 118.708 119.800 -0.141 0.000 2.406 535 Q HA -0.152 4.177 4.340 -0.018 0.000 0.236 535 Q C -0.313 175.597 176.000 -0.150 0.000 0.799 535 Q CA 1.578 57.236 55.803 -0.242 0.000 1.286 535 Q CB -2.850 25.687 28.738 -0.336 0.000 1.615 535 Q HN 0.709 nan 8.270 nan 0.000 0.621 536 T N -0.221 114.274 114.554 -0.098 0.000 2.909 536 T HA 0.725 5.065 4.350 -0.018 0.000 0.299 536 T C -0.643 174.004 174.700 -0.088 0.000 1.073 536 T CA -0.406 61.648 62.100 -0.076 0.000 0.999 536 T CB 2.607 71.445 68.868 -0.049 0.000 1.098 536 T HN -0.017 nan 8.240 nan 0.000 0.477 537 V N 3.483 123.333 119.914 -0.106 0.000 2.733 537 V HA 0.612 4.721 4.120 -0.018 0.000 0.306 537 V C -0.811 175.193 176.094 -0.150 0.000 1.084 537 V CA -0.987 61.237 62.300 -0.125 0.000 0.905 537 V CB 1.853 33.590 31.823 -0.143 0.000 1.010 537 V HN 0.973 nan 8.190 nan 0.000 0.424 538 Q N 3.406 123.120 119.800 -0.143 0.000 2.495 538 Q HA 0.917 5.247 4.340 -0.018 0.000 0.287 538 Q C -1.055 174.852 176.000 -0.155 0.000 1.078 538 Q CA -1.221 54.487 55.803 -0.159 0.000 0.793 538 Q CB 3.279 31.944 28.738 -0.122 0.000 1.459 538 Q HN 0.618 nan 8.270 nan 0.000 0.422 539 R N 0.200 120.602 120.500 -0.164 0.000 2.584 539 R HA 0.743 5.072 4.340 -0.018 0.000 0.276 539 R C -1.779 174.473 176.300 -0.080 0.000 1.046 539 R CA -0.210 55.812 56.100 -0.131 0.000 0.906 539 R CB 2.430 32.625 30.300 -0.175 0.000 1.215 539 R HN 0.864 nan 8.270 nan 0.000 0.449 540 A N 2.608 125.410 122.820 -0.030 0.000 2.293 540 A HA 0.741 5.050 4.320 -0.018 0.000 0.302 540 A C -1.040 176.584 177.584 0.067 0.000 1.119 540 A CA -0.548 51.511 52.037 0.037 0.000 0.823 540 A CB 1.645 20.665 19.000 0.032 0.000 1.097 540 A HN 0.504 nan 8.150 nan 0.000 0.491 541 V N 0.834 120.844 119.914 0.161 0.000 3.049 541 V HA 0.751 4.860 4.120 -0.018 0.000 0.309 541 V C -0.521 175.725 176.094 0.253 0.000 1.148 541 V CA -0.262 62.140 62.300 0.170 0.000 0.990 541 V CB 2.607 34.538 31.823 0.180 0.000 1.039 541 V HN 1.048 nan 8.190 nan 0.000 0.430 542 S N 2.690 118.500 115.700 0.184 0.000 2.542 542 S HA 0.535 4.994 4.470 -0.018 0.000 0.293 542 S C 0.504 175.159 174.600 0.092 0.000 1.089 542 S CA -0.349 57.966 58.200 0.192 0.000 0.961 542 S CB 1.904 65.177 63.200 0.121 0.000 1.062 542 S HN 0.635 nan 8.310 nan 0.000 0.483 543 V N 1.996 121.927 119.914 0.028 0.000 2.453 543 V HA -0.055 4.055 4.120 -0.018 0.000 0.247 543 V C 0.697 176.675 176.094 -0.192 0.000 1.048 543 V CA 0.990 63.160 62.300 -0.216 0.000 1.049 543 V CB -1.116 30.325 31.823 -0.637 0.000 0.672 543 V HN 0.928 nan 8.190 nan 0.000 0.457 544 N N 0.000 118.632 118.700 -0.114 0.000 1.763 544 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 544 N CA 0.000 53.012 53.050 -0.064 0.000 0.885 544 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667