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 1yuk_1_B DATA FIRST_RESID 343 DATA SEQUENCE SRVFLDHNAL PDTLKVTYDS FcSNGVTHRN QPRGDcDGVQ INVPITFQVK DATA SEQUENCE VTATEcIQEQ SFVIRALGFT DIVTVQVLPQ cECRcRDQSR DRSLcHGKGF DATA SEQUENCE LEcGIcRcDT GYIGKNcEHH 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 343 S HA 0.000 nan 4.470 nan 0.000 0.327 343 S C 0.000 174.613 174.600 0.021 0.000 1.055 343 S CA 0.000 58.225 58.200 0.042 0.000 1.107 343 S CB 0.000 63.216 63.200 0.027 0.000 0.593 344 R N 2.309 122.835 120.500 0.044 0.000 2.215 344 R HA 0.717 5.058 4.340 0.003 0.000 0.337 344 R C -1.476 174.833 176.300 0.015 0.000 1.010 344 R CA -0.290 55.798 56.100 -0.019 0.000 0.871 344 R CB 0.990 31.325 30.300 0.059 0.000 1.134 344 R HN 0.276 nan 8.270 nan 0.000 0.477 345 V N 6.424 126.283 119.914 -0.093 0.000 2.378 345 V HA 0.481 4.602 4.120 0.003 0.000 0.288 345 V C -0.740 175.271 176.094 -0.137 0.000 1.016 345 V CA -0.596 61.718 62.300 0.024 0.000 0.840 345 V CB 1.010 32.895 31.823 0.103 0.000 0.994 345 V HN 0.552 nan 8.190 nan 0.000 0.431 346 F N 4.513 124.481 119.950 0.031 0.000 2.443 346 F HA 0.612 5.140 4.527 0.002 0.000 0.335 346 F C 0.050 175.703 175.800 -0.245 0.000 1.104 346 F CA -0.619 57.326 58.000 -0.092 0.000 1.013 346 F CB 1.654 40.614 39.000 -0.067 0.000 1.136 346 F HN 0.186 nan 8.300 nan 0.000 0.470 347 L N 3.154 124.187 121.223 -0.317 0.000 2.322 347 L HA 0.493 4.835 4.340 0.003 0.000 0.281 347 L C -1.106 175.465 176.870 -0.499 0.000 1.014 347 L CA -0.377 54.168 54.840 -0.491 0.000 0.815 347 L CB 1.734 43.246 42.059 -0.912 0.000 1.247 347 L HN 0.628 nan 8.230 nan 0.000 0.421 348 D N 1.102 121.372 120.400 -0.217 0.000 2.626 348 D HA 0.445 5.087 4.640 0.003 0.000 0.278 348 D C -1.319 175.052 176.300 0.118 0.000 1.211 348 D CA -0.179 53.740 54.000 -0.134 0.000 0.903 348 D CB 1.741 42.430 40.800 -0.185 0.000 1.408 348 D HN 0.522 nan 8.370 nan 0.000 0.454 349 H N -1.112 118.043 119.070 0.142 0.000 2.894 349 H HA 0.457 5.015 4.556 0.004 0.000 0.368 349 H C -0.224 175.156 175.328 0.087 0.000 1.181 349 H CA -0.857 55.300 56.048 0.182 0.000 1.146 349 H CB 0.843 30.738 29.762 0.222 0.000 1.839 349 H HN 0.423 nan 8.280 nan 0.000 0.557 350 N N 0.357 119.169 118.700 0.186 0.000 2.399 350 N HA 0.141 4.883 4.740 0.003 0.000 0.250 350 N C 0.073 175.620 175.510 0.063 0.000 1.272 350 N CA -0.275 52.823 53.050 0.080 0.000 0.928 350 N CB 0.578 39.135 38.487 0.117 0.000 1.158 350 N HN 0.740 nan 8.380 nan 0.000 0.463 351 A N 0.843 123.671 122.820 0.014 0.000 2.567 351 A HA 0.256 4.578 4.320 0.003 0.000 0.240 351 A C 0.352 177.945 177.584 0.015 0.000 1.053 351 A CA 0.001 52.042 52.037 0.008 0.000 0.755 351 A CB -0.479 18.518 19.000 -0.005 0.000 0.978 351 A HN 0.633 nan 8.150 nan 0.000 0.507 352 L N 3.703 124.924 121.223 -0.003 0.000 2.313 352 L HA 0.535 4.877 4.340 0.003 0.000 0.268 352 L C -1.629 175.218 176.870 -0.038 0.000 1.010 352 L CA -2.082 52.722 54.840 -0.060 0.000 0.814 352 L CB 1.480 43.430 42.059 -0.182 0.000 1.304 352 L HN 0.606 nan 8.230 nan 0.000 0.441 353 P HA 0.100 nan 4.420 nan 0.000 0.274 353 P C -0.517 176.766 177.300 -0.027 0.000 1.256 353 P CA -0.390 62.697 63.100 -0.021 0.000 0.795 353 P CB 0.779 32.472 31.700 -0.012 0.000 1.038 354 D N -0.304 120.086 120.400 -0.017 0.000 2.263 354 D HA -0.111 4.531 4.640 0.003 0.000 0.208 354 D C 1.621 177.910 176.300 -0.020 0.000 0.971 354 D CA 1.633 55.623 54.000 -0.016 0.000 0.867 354 D CB -0.615 40.179 40.800 -0.010 0.000 0.929 354 D HN 0.550 nan 8.370 nan 0.000 0.492 355 T N -1.690 112.852 114.554 -0.020 0.000 3.085 355 T HA 0.071 4.422 4.350 0.003 0.000 0.263 355 T C 1.018 175.699 174.700 -0.031 0.000 1.127 355 T CA 0.141 62.229 62.100 -0.019 0.000 1.103 355 T CB 0.084 68.945 68.868 -0.011 0.000 0.921 355 T HN 0.024 nan 8.240 nan 0.000 0.510 356 L N 0.986 122.178 121.223 -0.053 0.000 2.341 356 L HA 0.570 4.912 4.340 0.003 0.000 0.278 356 L C -0.370 176.436 176.870 -0.106 0.000 1.005 356 L CA -0.967 53.822 54.840 -0.086 0.000 0.818 356 L CB 2.101 44.079 42.059 -0.134 0.000 1.259 356 L HN -0.044 nan 8.230 nan 0.000 0.418 357 K N 2.919 123.259 120.400 -0.099 0.000 2.345 357 K HA 0.684 5.006 4.320 0.003 0.000 0.255 357 K C -1.408 175.110 176.600 -0.136 0.000 0.934 357 K CA -0.658 55.574 56.287 -0.091 0.000 0.801 357 K CB 3.205 35.677 32.500 -0.046 0.000 1.137 357 K HN 0.284 nan 8.250 nan 0.000 0.424 358 V N 2.111 121.924 119.914 -0.169 0.000 2.686 358 V HA 0.616 4.737 4.120 0.003 0.000 0.306 358 V C -1.001 175.014 176.094 -0.131 0.000 1.065 358 V CA -0.148 62.004 62.300 -0.247 0.000 0.894 358 V CB 1.903 33.407 31.823 -0.532 0.000 1.004 358 V HN 0.958 nan 8.190 nan 0.000 0.424 359 T N 3.284 117.744 114.554 -0.157 0.000 2.916 359 T HA 0.784 5.136 4.350 0.003 0.000 0.292 359 T C -1.318 173.309 174.700 -0.123 0.000 1.055 359 T CA -0.576 61.519 62.100 -0.008 0.000 1.009 359 T CB 1.786 70.675 68.868 0.034 0.000 1.118 359 T HN 0.597 nan 8.240 nan 0.000 0.497 360 Y N -0.241 120.122 120.300 0.106 0.000 2.462 360 Y HA 0.574 5.127 4.550 0.005 0.000 0.346 360 Y C -0.549 175.424 175.900 0.122 0.000 0.976 360 Y CA -1.078 57.108 58.100 0.144 0.000 1.044 360 Y CB 1.877 40.442 38.460 0.174 0.000 1.230 360 Y HN 0.632 nan 8.280 nan 0.000 0.455 361 D N 1.204 121.759 120.400 0.259 0.000 2.256 361 D HA 0.405 5.047 4.640 0.003 0.000 0.240 361 D C -0.955 175.323 176.300 -0.037 0.000 1.062 361 D CA -0.432 53.576 54.000 0.014 0.000 0.832 361 D CB 1.747 42.513 40.800 -0.058 0.000 1.135 361 D HN 0.319 nan 8.370 nan 0.000 0.484 362 S N 1.768 117.351 115.700 -0.195 0.000 2.498 362 S HA 0.373 4.845 4.470 0.003 0.000 0.324 362 S C -0.457 173.815 174.600 -0.546 0.000 1.071 362 S CA -0.668 57.385 58.200 -0.245 0.000 1.113 362 S CB 0.149 63.310 63.200 -0.064 0.000 0.976 362 S HN 0.217 nan 8.310 nan 0.000 0.462 363 F N 2.145 121.930 119.950 -0.276 0.000 2.359 363 F HA 0.306 4.834 4.527 0.002 0.000 0.355 363 F C 0.837 176.458 175.800 -0.298 0.000 1.132 363 F CA -0.871 56.994 58.000 -0.225 0.000 1.246 363 F CB -0.375 38.527 39.000 -0.164 0.000 1.569 363 F HN 0.430 nan 8.300 nan 0.000 0.561 364 c N -0.190 118.286 118.600 -0.206 0.000 2.641 364 c HA 0.431 5.003 4.570 0.003 0.000 0.318 364 c C 1.163 175.182 174.090 -0.119 0.000 1.490 364 c CA -0.711 55.492 56.329 -0.209 0.000 2.260 364 c CB 0.547 42.902 42.510 -0.259 0.000 2.103 364 c HN 0.689 nan 8.230 nan 0.000 0.641 365 S N 0.418 116.054 115.700 -0.107 0.000 2.608 365 S HA 0.133 4.605 4.470 0.003 0.000 0.261 365 S C 0.829 175.395 174.600 -0.057 0.000 1.314 365 S CA 0.023 58.181 58.200 -0.069 0.000 0.992 365 S CB -0.163 63.002 63.200 -0.059 0.000 0.935 365 S HN 0.958 nan 8.310 nan 0.000 0.564 366 N N -0.293 118.385 118.700 -0.037 0.000 2.741 366 N HA -0.228 4.514 4.740 0.003 0.000 0.251 366 N C 0.598 176.094 175.510 -0.022 0.000 1.112 366 N CA 0.369 53.403 53.050 -0.027 0.000 0.750 366 N CB -1.340 37.130 38.487 -0.027 0.000 1.119 366 N HN 1.206 nan 8.380 nan 0.000 0.561 367 G N -1.050 107.739 108.800 -0.019 0.000 2.203 367 G HA2 -0.303 3.659 3.960 0.003 0.000 0.263 367 G HA3 -0.303 3.659 3.960 0.003 0.000 0.263 367 G C 0.061 174.953 174.900 -0.013 0.000 1.012 367 G CA 0.389 45.487 45.100 -0.002 0.000 0.749 367 G HN 0.480 nan 8.290 nan 0.000 0.512 368 V N 1.078 120.961 119.914 -0.052 0.000 2.455 368 V HA 0.549 4.671 4.120 0.003 0.000 0.273 368 V C 0.646 176.646 176.094 -0.157 0.000 1.045 368 V CA 0.481 62.728 62.300 -0.088 0.000 0.976 368 V CB 1.353 33.101 31.823 -0.125 0.000 0.993 368 V HN 0.326 nan 8.190 nan 0.000 0.475 369 T N 4.817 119.302 114.554 -0.115 0.000 2.848 369 T HA 0.496 4.848 4.350 0.003 0.000 0.285 369 T C -0.645 174.028 174.700 -0.045 0.000 0.995 369 T CA -0.491 61.490 62.100 -0.199 0.000 0.970 369 T CB 0.793 69.557 68.868 -0.172 0.000 0.976 369 T HN 0.739 nan 8.240 nan 0.000 0.441 370 H N 1.909 120.842 119.070 -0.228 0.000 2.469 370 H HA 0.563 5.120 4.556 0.002 0.000 0.342 370 H C -0.043 175.183 175.328 -0.170 0.000 1.115 370 H CA -1.297 54.668 56.048 -0.139 0.000 1.204 370 H CB 1.353 31.072 29.762 -0.072 0.000 1.492 370 H HN 0.056 nan 8.280 nan 0.000 0.499 371 R N 2.107 122.617 120.500 0.018 0.000 2.637 371 R HA 0.156 4.498 4.340 0.003 0.000 0.291 371 R C -0.093 176.225 176.300 0.031 0.000 0.963 371 R CA -0.886 55.208 56.100 -0.010 0.000 0.901 371 R CB 1.177 31.468 30.300 -0.016 0.000 1.160 371 R HN 0.840 nan 8.270 nan 0.000 0.457 372 N N 1.930 120.661 118.700 0.051 0.000 2.686 372 N HA -0.186 4.556 4.740 0.003 0.000 0.261 372 N C -0.491 175.072 175.510 0.089 0.000 1.001 372 N CA 0.929 54.020 53.050 0.067 0.000 0.764 372 N CB -0.374 38.137 38.487 0.041 0.000 0.898 372 N HN 0.512 nan 8.380 nan 0.000 0.544 373 Q N -0.760 119.126 119.800 0.143 0.000 2.195 373 Q HA 0.367 4.708 4.340 0.003 0.000 0.250 373 Q C -1.336 174.799 176.000 0.224 0.000 0.988 373 Q CA -1.623 54.270 55.803 0.149 0.000 0.911 373 Q CB 0.617 29.444 28.738 0.148 0.000 1.258 373 Q HN -0.004 nan 8.270 nan 0.000 0.475 374 P HA -0.099 nan 4.420 nan 0.000 0.222 374 P C -0.451 177.019 177.300 0.283 0.000 1.147 374 P CA 1.308 64.532 63.100 0.207 0.000 0.790 374 P CB 0.381 32.144 31.700 0.106 0.000 0.780 375 R N -3.405 117.184 120.500 0.148 0.000 2.712 375 R HA 0.620 4.961 4.340 0.003 0.000 0.272 375 R C -0.419 175.733 176.300 -0.247 0.000 1.032 375 R CA -1.028 54.893 56.100 -0.298 0.000 0.874 375 R CB 0.171 30.326 30.300 -0.241 0.000 1.256 375 R HN -0.193 nan 8.270 nan 0.000 0.468 376 G N 0.184 108.607 108.800 -0.628 0.000 2.442 376 G HA2 0.368 4.330 3.960 0.003 0.000 0.249 376 G HA3 0.368 4.330 3.960 0.003 0.000 0.249 376 G C -0.994 173.927 174.900 0.035 0.000 1.263 376 G CA 0.207 45.224 45.100 -0.137 0.000 0.846 376 G HN 0.583 nan 8.290 nan 0.000 0.555 377 D N -0.250 120.283 120.400 0.222 0.000 2.591 377 D HA 0.374 5.016 4.640 0.003 0.000 0.222 377 D C -1.095 175.170 176.300 -0.058 0.000 1.360 377 D CA -0.300 53.666 54.000 -0.056 0.000 0.967 377 D CB 1.003 41.806 40.800 0.005 0.000 1.456 377 D HN 0.379 nan 8.370 nan 0.000 0.588 378 c N 2.522 121.039 118.600 -0.138 0.000 2.898 378 c HA 0.684 5.256 4.570 0.003 0.000 0.304 378 c C -1.008 172.986 174.090 -0.160 0.000 1.237 378 c CA -0.662 55.572 56.329 -0.158 0.000 1.529 378 c CB 1.959 44.386 42.510 -0.138 0.000 2.021 378 c HN 0.524 nan 8.230 nan 0.000 0.474 379 D N 0.071 120.394 120.400 -0.129 0.000 2.342 379 D HA 0.667 5.309 4.640 0.003 0.000 0.243 379 D C 0.634 176.899 176.300 -0.059 0.000 1.019 379 D CA 1.205 55.156 54.000 -0.083 0.000 0.864 379 D CB 1.797 42.562 40.800 -0.059 0.000 1.315 379 D HN 1.071 nan 8.370 nan 0.000 0.468 380 G N 0.612 109.394 108.800 -0.031 0.000 3.298 380 G HA2 -0.188 3.774 3.960 0.003 0.000 0.260 380 G HA3 -0.188 3.774 3.960 0.003 0.000 0.260 380 G C -0.464 174.428 174.900 -0.013 0.000 1.681 380 G CA -0.102 44.986 45.100 -0.020 0.000 1.094 380 G HN 1.361 nan 8.290 nan 0.000 0.575 381 V N 0.721 120.619 119.914 -0.026 0.000 4.394 381 V HA -0.050 4.071 4.120 0.003 0.000 0.413 381 V C 0.441 176.531 176.094 -0.008 0.000 0.674 381 V CA 1.896 64.183 62.300 -0.022 0.000 1.706 381 V CB -1.159 30.658 31.823 -0.011 0.000 2.080 381 V HN 1.680 nan 8.190 nan 0.000 0.482 382 Q N 3.111 122.903 119.800 -0.013 0.000 2.417 382 Q HA 0.574 4.916 4.340 0.003 0.000 0.241 382 Q C 0.122 176.120 176.000 -0.003 0.000 1.008 382 Q CA -0.340 55.459 55.803 -0.006 0.000 0.901 382 Q CB 0.703 29.435 28.738 -0.010 0.000 1.259 382 Q HN 0.617 nan 8.270 nan 0.000 0.489 383 I N 4.197 124.769 120.570 0.003 0.000 2.906 383 I HA -0.217 3.955 4.170 0.003 0.000 0.302 383 I C 0.569 176.685 176.117 -0.002 0.000 1.220 383 I CA 1.135 62.438 61.300 0.005 0.000 1.441 383 I CB -0.313 37.692 38.000 0.009 0.000 1.336 383 I HN 0.802 nan 8.210 nan 0.000 0.565 384 N N 2.059 120.757 118.700 -0.002 0.000 2.765 384 N HA -0.172 4.570 4.740 0.003 0.000 0.248 384 N C -0.414 175.087 175.510 -0.015 0.000 1.063 384 N CA 0.790 53.836 53.050 -0.007 0.000 0.862 384 N CB -1.183 37.301 38.487 -0.005 0.000 1.145 384 N HN 0.356 nan 8.380 nan 0.000 0.581 385 V N 2.902 122.806 119.914 -0.018 0.000 2.353 385 V HA 0.250 4.371 4.120 0.003 0.000 0.264 385 V C -1.326 174.748 176.094 -0.034 0.000 1.049 385 V CA -1.080 61.205 62.300 -0.025 0.000 0.896 385 V CB 1.174 32.982 31.823 -0.026 0.000 1.025 385 V HN 0.026 nan 8.190 nan 0.000 0.475 386 P HA 0.407 nan 4.420 nan 0.000 0.275 386 P C -0.678 176.583 177.300 -0.065 0.000 1.228 386 P CA -0.147 62.927 63.100 -0.042 0.000 0.786 386 P CB 1.365 33.043 31.700 -0.036 0.000 0.927 387 I N -1.701 118.820 120.570 -0.082 0.000 2.608 387 I HA 0.586 4.758 4.170 0.003 0.000 0.295 387 I C -0.727 175.272 176.117 -0.196 0.000 1.049 387 I CA -0.736 60.462 61.300 -0.171 0.000 1.063 387 I CB 2.450 40.301 38.000 -0.247 0.000 1.248 387 I HN 0.071 nan 8.210 nan 0.000 0.424 388 T N 4.675 119.088 114.554 -0.235 0.000 2.856 388 T HA 0.651 5.002 4.350 0.003 0.000 0.283 388 T C -0.897 173.725 174.700 -0.130 0.000 1.008 388 T CA -0.224 61.810 62.100 -0.110 0.000 0.997 388 T CB 1.172 69.990 68.868 -0.083 0.000 0.992 388 T HN 0.357 nan 8.240 nan 0.000 0.454 389 F N 1.642 121.732 119.950 0.232 0.000 2.507 389 F HA 0.459 4.988 4.527 0.004 0.000 0.325 389 F C 0.453 176.430 175.800 0.296 0.000 1.116 389 F CA -0.985 57.190 58.000 0.291 0.000 0.930 389 F CB 1.961 41.116 39.000 0.258 0.000 1.146 389 F HN 0.362 nan 8.300 nan 0.000 0.447 390 Q N 3.151 123.263 119.800 0.520 0.000 2.368 390 Q HA 0.538 4.880 4.340 0.003 0.000 0.256 390 Q C -1.427 174.700 176.000 0.211 0.000 0.980 390 Q CA -0.556 55.459 55.803 0.352 0.000 0.887 390 Q CB 1.344 30.337 28.738 0.426 0.000 1.221 390 Q HN 0.580 nan 8.270 nan 0.000 0.458 391 V N 4.828 124.801 119.914 0.098 0.000 2.432 391 V HA 0.341 4.463 4.120 0.003 0.000 0.275 391 V C -0.239 175.808 176.094 -0.078 0.000 1.043 391 V CA -0.407 61.829 62.300 -0.107 0.000 0.925 391 V CB 1.304 33.045 31.823 -0.135 0.000 0.985 391 V HN 0.691 nan 8.190 nan 0.000 0.466 392 K N 3.804 124.127 120.400 -0.127 0.000 2.358 392 K HA 0.681 5.003 4.320 0.003 0.000 0.260 392 K C -1.385 175.158 176.600 -0.095 0.000 0.956 392 K CA -0.580 55.667 56.287 -0.067 0.000 0.834 392 K CB 2.274 34.757 32.500 -0.029 0.000 1.102 392 K HN 0.460 nan 8.250 nan 0.000 0.431 393 V N 2.647 122.529 119.914 -0.053 0.000 2.448 393 V HA 0.381 4.503 4.120 0.003 0.000 0.295 393 V C -0.389 175.688 176.094 -0.027 0.000 1.025 393 V CA -0.610 61.662 62.300 -0.047 0.000 0.859 393 V CB 1.822 33.657 31.823 0.020 0.000 0.988 393 V HN 0.760 nan 8.190 nan 0.000 0.431 394 T N 3.875 118.406 114.554 -0.039 0.000 2.848 394 T HA 0.736 5.088 4.350 0.003 0.000 0.285 394 T C -0.099 174.587 174.700 -0.024 0.000 0.995 394 T CA -0.351 61.735 62.100 -0.023 0.000 0.970 394 T CB 1.784 70.639 68.868 -0.021 0.000 0.976 394 T HN 0.898 nan 8.240 nan 0.000 0.441 395 A N 1.709 124.522 122.820 -0.012 0.000 2.306 395 A HA 0.635 4.957 4.320 0.003 0.000 0.314 395 A C 1.323 178.902 177.584 -0.009 0.000 1.164 395 A CA -0.579 51.452 52.037 -0.010 0.000 0.822 395 A CB 0.510 19.510 19.000 0.000 0.000 1.130 395 A HN 0.919 nan 8.150 nan 0.000 0.496 396 T N -1.339 113.209 114.554 -0.010 0.000 3.065 396 T HA 0.247 4.599 4.350 0.003 0.000 0.252 396 T C 0.350 175.047 174.700 -0.004 0.000 1.099 396 T CA 0.845 62.941 62.100 -0.007 0.000 1.063 396 T CB -0.488 68.376 68.868 -0.008 0.000 0.948 396 T HN 0.868 nan 8.240 nan 0.000 0.506 397 E N -0.887 119.311 120.200 -0.003 0.000 0.000 397 E HA 0.417 4.769 4.350 0.003 0.000 0.000 397 E C -1.476 175.124 176.600 0.001 0.000 0.000 397 E CA -1.294 55.106 56.400 -0.001 0.000 0.000 397 E CB 0.494 30.193 29.700 -0.001 0.000 0.000 397 E HN 0.021 nan 8.360 nan 0.000 0.000 398 c N 2.497 121.098 118.600 0.002 0.000 2.520 398 c HA 0.330 4.902 4.570 0.003 0.000 0.369 398 c C 0.944 175.036 174.090 0.004 0.000 1.244 398 c CA -0.595 55.736 56.329 0.003 0.000 1.677 398 c CB -2.443 40.068 42.510 0.002 0.000 2.324 398 c HN 0.454 nan 8.230 nan 0.000 0.557 399 I N 1.441 122.015 120.570 0.007 0.000 2.970 399 I HA 0.402 4.574 4.170 0.003 0.000 0.310 399 I C 0.136 176.261 176.117 0.012 0.000 1.010 399 I CA -0.579 60.727 61.300 0.010 0.000 1.228 399 I CB 0.581 38.590 38.000 0.015 0.000 1.433 399 I HN 0.563 nan 8.210 nan 0.000 0.573 400 Q N 2.181 121.989 119.800 0.014 0.000 2.259 400 Q HA 0.160 4.501 4.340 0.003 0.000 0.249 400 Q C -0.565 175.447 176.000 0.021 0.000 0.914 400 Q CA -0.704 55.108 55.803 0.014 0.000 0.904 400 Q CB 1.240 29.986 28.738 0.013 0.000 1.213 400 Q HN 0.738 nan 8.270 nan 0.000 0.428 401 E N 2.694 122.906 120.200 0.019 0.000 2.442 401 E HA -0.032 4.320 4.350 0.003 0.000 0.262 401 E C -0.863 175.757 176.600 0.033 0.000 1.004 401 E CA 0.207 56.621 56.400 0.024 0.000 0.928 401 E CB 0.477 30.186 29.700 0.015 0.000 0.937 401 E HN 0.603 nan 8.360 nan 0.000 0.446 402 Q N 0.794 120.623 119.800 0.048 0.000 2.738 402 Q HA 0.557 4.899 4.340 0.003 0.000 0.301 402 Q C -1.422 174.626 176.000 0.080 0.000 0.901 402 Q CA -0.852 54.989 55.803 0.065 0.000 0.756 402 Q CB 1.028 29.815 28.738 0.081 0.000 1.463 402 Q HN 0.766 nan 8.270 nan 0.000 0.432 403 S N 0.036 115.792 115.700 0.093 0.000 2.671 403 S HA 0.965 5.436 4.470 0.003 0.000 0.299 403 S C -0.831 173.888 174.600 0.198 0.000 1.116 403 S CA -0.437 57.803 58.200 0.067 0.000 0.912 403 S CB 1.394 64.596 63.200 0.003 0.000 1.130 403 S HN 1.015 nan 8.310 nan 0.000 0.501 404 F N -1.125 118.839 119.950 0.022 0.000 2.779 404 F HA 0.826 5.352 4.527 -0.002 0.000 0.316 404 F C -1.377 174.452 175.800 0.048 0.000 1.164 404 F CA -1.145 56.879 58.000 0.040 0.000 0.924 404 F CB 0.923 39.953 39.000 0.049 0.000 1.348 404 F HN 0.731 nan 8.300 nan 0.000 0.467 405 V N -0.020 120.087 119.914 0.322 0.000 2.914 405 V HA 0.789 4.911 4.120 0.003 0.000 0.314 405 V C -1.069 175.218 176.094 0.322 0.000 1.084 405 V CA -1.015 61.383 62.300 0.164 0.000 0.963 405 V CB 1.816 33.709 31.823 0.118 0.000 1.025 405 V HN 0.910 nan 8.190 nan 0.000 0.432 406 I N 2.959 123.648 120.570 0.199 0.000 2.433 406 I HA 0.712 4.884 4.170 0.003 0.000 0.292 406 I C 0.032 176.233 176.117 0.140 0.000 1.001 406 I CA -0.583 60.867 61.300 0.251 0.000 1.119 406 I CB 2.042 40.192 38.000 0.250 0.000 1.289 406 I HN 0.708 nan 8.210 nan 0.000 0.438 407 R N 3.698 124.267 120.500 0.115 0.000 2.774 407 R HA 0.781 5.123 4.340 0.003 0.000 0.272 407 R C -1.208 175.117 176.300 0.041 0.000 1.000 407 R CA -0.984 55.162 56.100 0.076 0.000 0.906 407 R CB 2.197 32.547 30.300 0.084 0.000 1.227 407 R HN 0.645 nan 8.270 nan 0.000 0.468 408 A N 2.723 125.586 122.820 0.071 0.000 2.260 408 A HA 0.412 4.734 4.320 0.003 0.000 0.314 408 A C 0.044 177.795 177.584 0.278 0.000 1.257 408 A CA -0.638 51.458 52.037 0.099 0.000 0.871 408 A CB 0.255 19.257 19.000 0.004 0.000 1.166 408 A HN 0.597 nan 8.150 nan 0.000 0.522 409 L N 2.278 123.631 121.223 0.216 0.000 2.578 409 L HA 0.233 4.575 4.340 0.003 0.000 0.279 409 L C 1.541 178.515 176.870 0.173 0.000 1.227 409 L CA 1.356 56.294 54.840 0.163 0.000 0.900 409 L CB -0.090 42.032 42.059 0.104 0.000 1.144 409 L HN 1.212 nan 8.230 nan 0.000 0.496 410 G N 2.414 111.207 108.800 -0.011 0.000 2.195 410 G HA2 -0.266 3.695 3.960 0.003 0.000 0.246 410 G HA3 -0.266 3.695 3.960 0.003 0.000 0.246 410 G C -0.152 174.413 174.900 -0.559 0.000 0.984 410 G CA -0.384 44.536 45.100 -0.299 0.000 0.633 410 G HN 0.432 nan 8.290 nan 0.000 0.525 411 F N -0.012 119.951 119.950 0.022 0.000 2.561 411 F HA 0.608 5.136 4.527 0.002 0.000 0.321 411 F C 1.480 177.290 175.800 0.018 0.000 1.065 411 F CA -0.150 57.863 58.000 0.021 0.000 0.934 411 F CB 1.798 40.814 39.000 0.027 0.000 1.215 411 F HN 0.041 nan 8.300 nan 0.000 0.471 412 T N -3.295 111.371 114.554 0.187 0.000 3.100 412 T HA 0.092 4.443 4.350 0.003 0.000 0.253 412 T C 0.028 174.790 174.700 0.103 0.000 1.118 412 T CA -0.117 62.049 62.100 0.109 0.000 1.058 412 T CB -0.816 68.095 68.868 0.071 0.000 0.953 412 T HN 0.402 nan 8.240 nan 0.000 0.515 413 D N 1.140 121.617 120.400 0.128 0.000 2.400 413 D HA 0.460 5.102 4.640 0.003 0.000 0.238 413 D C -0.267 176.073 176.300 0.068 0.000 1.157 413 D CA 0.327 54.375 54.000 0.080 0.000 0.889 413 D CB 0.595 41.430 40.800 0.060 0.000 1.199 413 D HN 0.387 nan 8.370 nan 0.000 0.436 414 I N 0.854 121.451 120.570 0.046 0.000 2.607 414 I HA 0.224 4.395 4.170 0.003 0.000 0.290 414 I C -1.039 175.091 176.117 0.022 0.000 1.129 414 I CA -1.040 60.285 61.300 0.041 0.000 1.042 414 I CB 2.179 40.201 38.000 0.036 0.000 1.242 414 I HN 0.007 nan 8.210 nan 0.000 0.421 415 V N 4.452 124.378 119.914 0.019 0.000 2.347 415 V HA 0.306 4.428 4.120 0.003 0.000 0.280 415 V C 0.151 176.214 176.094 -0.053 0.000 1.021 415 V CA -0.369 61.926 62.300 -0.009 0.000 0.847 415 V CB 1.575 33.402 31.823 0.006 0.000 0.990 415 V HN 0.719 nan 8.190 nan 0.000 0.444 416 T N 5.170 119.680 114.554 -0.073 0.000 2.780 416 T HA 0.444 4.796 4.350 0.003 0.000 0.294 416 T C -0.134 174.440 174.700 -0.209 0.000 0.949 416 T CA -0.151 61.879 62.100 -0.118 0.000 1.074 416 T CB 1.126 69.950 68.868 -0.073 0.000 0.910 416 T HN 0.359 nan 8.240 nan 0.000 0.501 417 V N 4.426 124.106 119.914 -0.389 0.000 2.378 417 V HA 0.410 4.532 4.120 0.003 0.000 0.288 417 V C -0.118 175.728 176.094 -0.413 0.000 1.016 417 V CA -0.846 61.130 62.300 -0.541 0.000 0.840 417 V CB 1.459 32.567 31.823 -1.191 0.000 0.994 417 V HN 0.742 nan 8.190 nan 0.000 0.431 418 Q N 4.414 124.084 119.800 -0.215 0.000 2.290 418 Q HA 0.635 4.977 4.340 0.003 0.000 0.259 418 Q C -1.257 174.706 176.000 -0.062 0.000 0.941 418 Q CA -0.221 55.517 55.803 -0.107 0.000 0.912 418 Q CB 1.918 30.617 28.738 -0.065 0.000 1.244 418 Q HN 0.539 nan 8.270 nan 0.000 0.441 419 V N 5.736 125.650 119.914 0.001 0.000 2.513 419 V HA 0.600 4.721 4.120 0.003 0.000 0.299 419 V C -0.411 175.699 176.094 0.027 0.000 1.035 419 V CA -0.669 61.653 62.300 0.037 0.000 0.889 419 V CB 1.499 33.388 31.823 0.111 0.000 0.988 419 V HN 0.787 nan 8.190 nan 0.000 0.440 420 L N 5.547 126.780 121.223 0.018 0.000 2.393 420 L HA 0.644 4.985 4.340 0.003 0.000 0.260 420 L C -2.401 174.476 176.870 0.012 0.000 1.002 420 L CA -1.629 53.218 54.840 0.012 0.000 0.818 420 L CB 2.808 44.869 42.059 0.004 0.000 1.369 420 L HN 0.472 nan 8.230 nan 0.000 0.412 421 P HA 0.185 nan 4.420 nan 0.000 0.277 421 P C -1.406 175.896 177.300 0.004 0.000 1.240 421 P CA -0.478 62.626 63.100 0.007 0.000 0.798 421 P CB 1.391 33.095 31.700 0.006 0.000 0.979 422 Q N 1.214 121.016 119.800 0.003 0.000 2.907 422 Q HA 0.264 4.606 4.340 0.003 0.000 0.262 422 Q C -0.553 175.448 176.000 0.001 0.000 0.997 422 Q CA -0.145 55.659 55.803 0.001 0.000 0.797 422 Q CB 0.485 29.224 28.738 0.002 0.000 1.228 422 Q HN 0.484 nan 8.270 nan 0.000 0.466 423 c N 0.255 118.855 118.600 0.000 0.000 3.491 423 c HA 0.255 4.827 4.570 0.003 0.000 0.298 423 c C 0.531 174.620 174.090 -0.001 0.000 1.424 423 c CA -0.259 56.070 56.329 -0.000 0.000 1.772 423 c CB 0.731 43.241 42.510 -0.000 0.000 2.447 423 c HN 0.414 nan 8.230 nan 0.000 0.670 424 E N 0.519 120.718 120.200 -0.002 0.000 2.242 424 E HA 0.312 4.663 4.350 0.003 0.000 0.275 424 E C -0.759 175.840 176.600 -0.003 0.000 1.002 424 E CA 0.038 56.436 56.400 -0.003 0.000 0.841 424 E CB 1.245 30.942 29.700 -0.005 0.000 1.109 424 E HN 0.271 nan 8.360 nan 0.000 0.394 425 C N 1.832 121.130 119.300 -0.003 0.000 2.350 425 C HA 0.386 4.848 4.460 0.003 0.000 0.348 425 C C 0.788 175.777 174.990 -0.002 0.000 1.260 425 C CA -0.655 58.362 59.018 -0.001 0.000 1.966 425 C CB -0.116 27.624 27.740 -0.000 0.000 2.380 425 C HN 0.475 nan 8.230 nan 0.000 0.535 426 R N 1.849 122.348 120.500 -0.001 0.000 2.937 426 R HA 0.329 4.671 4.340 0.003 0.000 0.264 426 R C -0.577 175.723 176.300 0.000 0.000 1.334 426 R CA -0.253 55.846 56.100 -0.001 0.000 1.516 426 R CB 0.147 30.446 30.300 -0.002 0.000 1.187 426 R HN 0.748 nan 8.270 nan 0.000 0.609 427 c N 0.678 119.278 118.600 0.001 0.000 2.480 427 c HA 0.321 4.893 4.570 0.003 0.000 0.358 427 c C 1.055 175.148 174.090 0.005 0.000 1.309 427 c CA -0.829 55.502 56.329 0.003 0.000 2.465 427 c CB 0.516 43.029 42.510 0.005 0.000 2.379 427 c HN 0.635 nan 8.230 nan 0.000 0.642 428 R N 1.258 121.761 120.500 0.005 0.000 2.438 428 R HA 0.336 4.678 4.340 0.003 0.000 0.287 428 R C -0.231 176.075 176.300 0.011 0.000 1.077 428 R CA 0.183 56.286 56.100 0.005 0.000 1.034 428 R CB 0.302 30.603 30.300 0.002 0.000 0.993 428 R HN 0.888 nan 8.270 nan 0.000 0.459 429 D N 1.839 122.248 120.400 0.014 0.000 2.549 429 D HA 0.061 4.703 4.640 0.003 0.000 0.270 429 D C -0.180 176.132 176.300 0.021 0.000 1.181 429 D CA -0.571 53.445 54.000 0.026 0.000 1.070 429 D CB 0.688 41.508 40.800 0.033 0.000 1.154 429 D HN 0.594 nan 8.370 nan 0.000 0.602 430 Q N -0.508 119.310 119.800 0.030 0.000 2.320 430 Q HA 0.099 4.441 4.340 0.003 0.000 0.201 430 Q C 1.405 177.408 176.000 0.004 0.000 0.910 430 Q CA 0.154 55.963 55.803 0.009 0.000 0.946 430 Q CB 0.030 28.768 28.738 -0.000 0.000 1.062 430 Q HN 0.518 nan 8.270 nan 0.000 0.503 431 S N 1.444 117.153 115.700 0.014 0.000 2.407 431 S HA -0.231 4.241 4.470 0.003 0.000 0.235 431 S C 1.565 176.164 174.600 -0.002 0.000 1.036 431 S CA 1.069 59.275 58.200 0.009 0.000 1.013 431 S CB -0.195 63.012 63.200 0.012 0.000 0.820 431 S HN 0.416 nan 8.310 nan 0.000 0.476 432 R N 1.068 121.565 120.500 -0.006 0.000 2.609 432 R HA 0.388 4.729 4.340 0.003 0.000 0.326 432 R C -0.882 175.407 176.300 -0.017 0.000 1.090 432 R CA 0.108 56.202 56.100 -0.010 0.000 1.072 432 R CB 0.188 30.483 30.300 -0.008 0.000 1.330 432 R HN 0.277 nan 8.270 nan 0.000 0.572 433 D N -0.080 120.306 120.400 -0.023 0.000 2.296 433 D HA 0.090 4.732 4.640 0.003 0.000 0.224 433 D C 0.240 176.513 176.300 -0.046 0.000 1.324 433 D CA -0.371 53.608 54.000 -0.034 0.000 0.940 433 D CB 0.704 41.482 40.800 -0.037 0.000 1.492 433 D HN -0.088 nan 8.370 nan 0.000 0.531 434 R N 0.685 121.158 120.500 -0.046 0.000 2.328 434 R HA -0.019 4.323 4.340 0.003 0.000 0.207 434 R C 1.751 178.008 176.300 -0.071 0.000 1.056 434 R CA 1.127 57.192 56.100 -0.058 0.000 1.016 434 R CB 0.133 30.404 30.300 -0.048 0.000 0.872 434 R HN 0.357 nan 8.270 nan 0.000 0.471 435 S N 0.151 115.807 115.700 -0.073 0.000 2.478 435 S HA 0.061 4.532 4.470 0.003 0.000 0.222 435 S C 0.923 175.435 174.600 -0.148 0.000 1.008 435 S CA -0.177 57.963 58.200 -0.100 0.000 0.928 435 S CB -0.059 63.085 63.200 -0.093 0.000 0.781 435 S HN 0.114 nan 8.310 nan 0.000 0.518 436 L N 1.800 122.954 121.223 -0.116 0.000 2.559 436 L HA 0.041 4.383 4.340 0.003 0.000 0.282 436 L C 0.827 177.620 176.870 -0.127 0.000 1.232 436 L CA -0.245 54.525 54.840 -0.117 0.000 0.885 436 L CB -0.257 41.759 42.059 -0.072 0.000 1.131 436 L HN 0.503 nan 8.230 nan 0.000 0.498 437 c N 2.983 121.504 118.600 -0.132 0.000 4.331 437 c HA -0.193 4.379 4.570 0.003 0.000 0.293 437 c C 1.258 175.324 174.090 -0.040 0.000 1.436 437 c CA 0.330 56.611 56.329 -0.081 0.000 1.993 437 c CB -3.046 39.423 42.510 -0.068 0.000 1.266 437 c HN 1.078 nan 8.230 nan 0.000 0.795 438 H N -2.432 116.583 119.070 -0.091 0.000 3.010 438 H HA -0.263 4.295 4.556 0.003 0.000 0.272 438 H C 1.451 176.695 175.328 -0.141 0.000 1.151 438 H CA 2.078 58.069 56.048 -0.096 0.000 1.159 438 H CB -1.428 28.287 29.762 -0.079 0.000 1.295 438 H HN 1.834 nan 8.280 nan 0.000 0.344 439 G N 0.368 109.112 108.800 -0.092 0.000 2.198 439 G HA2 -0.324 3.638 3.960 0.003 0.000 0.260 439 G HA3 -0.324 3.638 3.960 0.003 0.000 0.260 439 G C 0.679 175.432 174.900 -0.245 0.000 1.025 439 G CA 0.808 45.819 45.100 -0.148 0.000 0.769 439 G HN 0.375 nan 8.290 nan 0.000 0.507 440 K N -0.255 119.965 120.400 -0.300 0.000 2.826 440 K HA 0.503 4.825 4.320 0.003 0.000 0.206 440 K C 0.675 177.033 176.600 -0.402 0.000 1.116 440 K CA 0.431 56.406 56.287 -0.520 0.000 1.045 440 K CB 0.990 32.916 32.500 -0.957 0.000 0.758 440 K HN 1.099 nan 8.250 nan 0.000 0.465 441 G N 0.043 108.634 108.800 -0.348 0.000 2.466 441 G HA2 0.465 4.427 3.960 0.003 0.000 0.291 441 G HA3 0.465 4.427 3.960 0.003 0.000 0.291 441 G C -1.787 172.908 174.900 -0.341 0.000 1.460 441 G CA -0.830 44.105 45.100 -0.275 0.000 0.791 441 G HN -0.028 nan 8.290 nan 0.000 0.505 442 F N -0.012 119.923 119.950 -0.024 0.000 2.408 442 F HA 0.543 5.074 4.527 0.006 0.000 0.344 442 F C 0.403 176.194 175.800 -0.015 0.000 1.112 442 F CA -0.701 57.287 58.000 -0.020 0.000 1.096 442 F CB 1.992 40.985 39.000 -0.013 0.000 1.129 442 F HN 0.321 nan 8.300 nan 0.000 0.486 443 L N 4.395 125.712 121.223 0.157 0.000 2.278 443 L HA 0.339 4.680 4.340 0.003 0.000 0.287 443 L C -0.677 176.246 176.870 0.087 0.000 1.072 443 L CA 0.023 54.914 54.840 0.085 0.000 0.819 443 L CB 0.286 42.368 42.059 0.040 0.000 1.176 443 L HN 0.578 nan 8.230 nan 0.000 0.435 444 E N 4.298 124.537 120.200 0.066 0.000 2.267 444 E HA 0.261 4.613 4.350 0.003 0.000 0.248 444 E C -0.272 176.344 176.600 0.027 0.000 0.899 444 E CA -0.618 55.807 56.400 0.043 0.000 0.764 444 E CB 0.857 30.580 29.700 0.037 0.000 1.227 444 E HN 0.784 nan 8.360 nan 0.000 0.421 445 c N 3.101 121.712 118.600 0.019 0.000 4.167 445 c HA -0.190 4.381 4.570 0.003 0.000 0.302 445 c C 1.600 175.698 174.090 0.013 0.000 1.384 445 c CA 0.903 57.240 56.329 0.013 0.000 2.041 445 c CB -2.213 40.303 42.510 0.010 0.000 1.303 445 c HN 1.259 nan 8.230 nan 0.000 0.718 446 G N -1.101 107.707 108.800 0.014 0.000 2.217 446 G HA2 -0.255 3.707 3.960 0.003 0.000 0.246 446 G HA3 -0.255 3.707 3.960 0.003 0.000 0.246 446 G C -0.084 174.825 174.900 0.015 0.000 0.990 446 G CA 0.282 45.389 45.100 0.011 0.000 0.627 446 G HN 0.787 nan 8.290 nan 0.000 0.522 447 I N 1.113 121.697 120.570 0.023 0.000 2.441 447 I HA 0.428 4.600 4.170 0.003 0.000 0.295 447 I C 0.414 176.556 176.117 0.041 0.000 0.994 447 I CA -1.056 60.262 61.300 0.030 0.000 1.144 447 I CB 1.863 39.882 38.000 0.032 0.000 1.314 447 I HN 0.082 nan 8.210 nan 0.000 0.445 448 c N 5.480 124.104 118.600 0.041 0.000 2.347 448 c HA 0.379 4.951 4.570 0.003 0.000 0.353 448 c C 0.427 174.559 174.090 0.069 0.000 1.273 448 c CA -0.726 55.632 56.329 0.048 0.000 1.861 448 c CB -0.283 42.245 42.510 0.030 0.000 2.420 448 c HN 0.579 nan 8.230 nan 0.000 0.542 449 R N 2.833 123.393 120.500 0.100 0.000 2.346 449 R HA 0.254 4.596 4.340 0.003 0.000 0.309 449 R C -0.426 175.948 176.300 0.123 0.000 1.119 449 R CA -0.235 55.939 56.100 0.123 0.000 1.112 449 R CB 0.166 30.562 30.300 0.160 0.000 1.132 449 R HN 0.765 nan 8.270 nan 0.000 0.538 450 c N 1.835 120.490 118.600 0.092 0.000 2.679 450 c HA 0.054 4.626 4.570 0.003 0.000 0.417 450 c C 0.872 175.017 174.090 0.092 0.000 1.302 450 c CA -0.493 55.881 56.329 0.074 0.000 1.973 450 c CB -0.075 42.512 42.510 0.128 0.000 2.715 450 c HN 0.586 nan 8.230 nan 0.000 0.628 451 D N 1.306 121.727 120.400 0.035 0.000 2.357 451 D HA 0.179 4.820 4.640 0.003 0.000 0.242 451 D C 0.311 176.725 176.300 0.189 0.000 1.153 451 D CA 0.282 54.325 54.000 0.071 0.000 0.918 451 D CB 0.343 41.118 40.800 -0.043 0.000 1.181 451 D HN 0.538 nan 8.370 nan 0.000 0.435 452 T N 0.550 115.190 114.554 0.144 0.000 2.933 452 T HA 0.356 4.708 4.350 0.003 0.000 0.306 452 T C 1.414 176.174 174.700 0.100 0.000 1.045 452 T CA 0.900 63.063 62.100 0.105 0.000 1.143 452 T CB 0.486 69.392 68.868 0.062 0.000 1.003 452 T HN 0.624 nan 8.240 nan 0.000 0.540 453 G N 1.993 110.767 108.800 -0.043 0.000 2.213 453 G HA2 -0.218 3.744 3.960 0.003 0.000 0.236 453 G HA3 -0.218 3.744 3.960 0.003 0.000 0.236 453 G C -0.211 174.389 174.900 -0.500 0.000 0.991 453 G CA -0.359 44.530 45.100 -0.351 0.000 0.629 453 G HN 0.688 nan 8.290 nan 0.000 0.517 454 Y N -0.407 119.872 120.300 -0.035 0.000 2.429 454 Y HA 0.813 5.365 4.550 0.003 0.000 0.342 454 Y C 0.244 176.214 175.900 0.118 0.000 1.004 454 Y CA -1.133 56.998 58.100 0.052 0.000 1.075 454 Y CB 1.828 40.296 38.460 0.013 0.000 1.214 454 Y HN 0.253 nan 8.280 nan 0.000 0.455 455 I N 0.930 121.674 120.570 0.290 0.000 3.174 455 I HA 0.905 5.077 4.170 0.003 0.000 0.313 455 I C -0.259 175.971 176.117 0.188 0.000 1.155 455 I CA -0.444 60.993 61.300 0.228 0.000 0.977 455 I CB 2.422 40.556 38.000 0.222 0.000 1.248 455 I HN 0.675 nan 8.210 nan 0.000 0.453 456 G N 3.743 112.641 108.800 0.163 0.000 2.576 456 G HA2 -0.078 3.884 3.960 0.003 0.000 0.686 456 G HA3 -0.078 3.884 3.960 0.003 0.000 0.686 456 G C -0.145 174.789 174.900 0.057 0.000 1.242 456 G CA -0.267 44.891 45.100 0.096 0.000 0.819 456 G HN 0.755 nan 8.290 nan 0.000 0.655 457 K N -0.119 120.308 120.400 0.044 0.000 2.360 457 K HA -0.028 4.294 4.320 0.003 0.000 0.201 457 K C 1.274 177.895 176.600 0.035 0.000 1.046 457 K CA 1.178 57.490 56.287 0.042 0.000 0.945 457 K CB 0.023 32.545 32.500 0.038 0.000 0.750 457 K HN 0.387 nan 8.250 nan 0.000 0.464 458 N N -0.339 118.382 118.700 0.035 0.000 2.238 458 N HA 0.071 4.813 4.740 0.003 0.000 0.235 458 N C -0.668 174.936 175.510 0.157 0.000 1.209 458 N CA 0.111 53.207 53.050 0.077 0.000 0.879 458 N CB 0.654 39.193 38.487 0.087 0.000 1.136 458 N HN 0.052 nan 8.380 nan 0.000 0.517 459 c N 2.322 120.974 118.600 0.087 0.000 4.350 459 c HA -0.108 4.464 4.570 0.003 0.000 0.302 459 c C 1.860 175.995 174.090 0.075 0.000 1.390 459 c CA 0.766 57.160 56.329 0.108 0.000 2.016 459 c CB -1.995 40.552 42.510 0.062 0.000 1.271 459 c HN 0.575 nan 8.230 nan 0.000 0.760 460 E N -0.085 120.052 120.200 -0.106 0.000 2.251 460 E HA -0.018 4.334 4.350 0.003 0.000 0.194 460 E C 1.101 177.585 176.600 -0.193 0.000 0.964 460 E CA 0.670 56.847 56.400 -0.372 0.000 0.868 460 E CB -0.135 29.268 29.700 -0.496 0.000 0.828 460 E HN 0.797 nan 8.360 nan 0.000 0.481 461 H N 0.812 119.894 119.070 0.020 0.000 1.799 461 H HA 0.096 4.653 4.556 0.003 0.000 0.301 461 H C 0.798 176.153 175.328 0.045 0.000 1.899 461 H CA 0.730 56.784 56.048 0.010 0.000 1.365 461 H CB -0.441 29.315 29.762 -0.010 0.000 1.714 461 H HN 0.202 nan 8.280 nan 0.000 0.530 462 H N 0.000 119.124 119.070 0.090 0.000 2.539 462 H HA 0.000 4.558 4.556 0.003 0.000 0.296 462 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 462 H CB 0.000 29.674 29.762 -0.146 0.000 1.292 462 H HN 0.000 nan 8.280 nan 0.000 0.496