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 2g0c_1_A DATA FIRST_RESID 404 DATA SEQUENCE MKLYFNGGKK XXXXAVDFVG TIAKIDGVSA DDIGIITIMD NASYVEILNG DATA SEQUENCE KGPHVLKVMK NTTVXXXQLK VNKAN 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 404 M HA 0.000 nan 4.480 nan 0.000 0.000 404 M C 0.000 176.349 176.300 0.082 0.000 0.000 404 M CA 0.000 55.336 55.300 0.060 0.000 0.000 404 M CB 0.000 32.636 32.600 0.061 0.000 0.000 405 K N 4.699 125.142 120.400 0.071 0.000 2.258 405 K HA 0.624 4.944 4.320 -0.000 0.000 0.284 405 K C -1.184 175.498 176.600 0.137 0.000 1.051 405 K CA -0.282 56.059 56.287 0.090 0.000 0.923 405 K CB 0.995 33.456 32.500 -0.065 0.000 1.046 405 K HN 0.568 nan 8.250 nan 0.000 0.474 406 L N 4.372 125.717 121.223 0.203 0.000 2.319 406 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 406 L C -0.694 176.374 176.870 0.330 0.000 1.005 406 L CA -1.025 53.975 54.840 0.266 0.000 0.828 406 L CB 0.540 42.758 42.059 0.265 0.000 1.227 406 L HN 0.520 nan 8.230 nan 0.000 0.415 407 Y N 3.453 123.884 120.300 0.218 0.000 2.309 407 Y HA 0.380 4.930 4.550 -0.000 0.000 0.327 407 Y C 0.073 176.087 175.900 0.190 0.000 1.172 407 Y CA 0.097 58.308 58.100 0.184 0.000 1.280 407 Y CB 1.069 39.565 38.460 0.060 0.000 1.234 407 Y HN 0.375 nan 8.280 nan 0.000 0.512 408 F N 1.091 121.013 119.950 -0.046 0.000 2.556 408 F HA 0.398 4.925 4.527 -0.000 0.000 0.314 408 F C -0.150 175.582 175.800 -0.112 0.000 1.106 408 F CA -1.524 56.330 58.000 -0.243 0.000 0.911 408 F CB 1.008 39.476 39.000 -0.887 0.000 1.190 408 F HN 0.440 nan 8.300 nan 0.000 0.448 409 N N 1.362 120.068 118.700 0.010 0.000 3.115 409 N HA 0.300 5.040 4.740 -0.000 0.000 0.305 409 N C -0.401 175.062 175.510 -0.078 0.000 1.305 409 N CA -0.023 53.000 53.050 -0.045 0.000 1.154 409 N CB 0.283 38.770 38.487 0.001 0.000 1.454 409 N HN 1.012 nan 8.380 nan 0.000 0.551 410 G N -1.698 106.962 108.800 -0.233 0.000 2.739 410 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 410 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 410 G C -0.451 174.241 174.900 -0.348 0.000 1.478 410 G CA -0.397 44.617 45.100 -0.144 0.000 1.062 410 G HN 0.453 nan 8.290 nan 0.000 0.532 411 G N 0.570 109.257 108.800 -0.189 0.000 3.214 411 G HA2 0.420 4.380 3.960 -0.000 0.000 0.188 411 G HA3 0.420 4.380 3.960 -0.000 0.000 0.188 411 G C 0.755 175.607 174.900 -0.080 0.000 1.126 411 G CA -0.395 44.594 45.100 -0.185 0.000 0.796 411 G HN 0.507 nan 8.290 nan 0.000 0.631 412 K N 0.102 120.461 120.400 -0.069 0.000 2.063 412 K HA -0.017 4.303 4.320 -0.000 0.000 0.208 412 K C 1.048 177.633 176.600 -0.024 0.000 1.048 412 K CA 1.017 57.282 56.287 -0.037 0.000 0.928 412 K CB -0.141 32.337 32.500 -0.035 0.000 0.713 412 K HN 0.194 nan 8.250 nan 0.000 0.442 419 V N -0.865 119.090 119.914 0.068 0.000 3.368 419 V HA 0.152 4.272 4.120 -0.000 0.000 0.255 419 V C 1.217 177.319 176.094 0.013 0.000 1.466 419 V CA 1.695 64.013 62.300 0.029 0.000 1.095 419 V CB 0.729 32.563 31.823 0.020 0.000 0.899 419 V HN 0.276 nan 8.190 nan 0.000 0.440 420 D N 0.179 120.603 120.400 0.039 0.000 2.137 420 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 420 D C 1.687 177.994 176.300 0.012 0.000 0.970 420 D CA 1.520 55.536 54.000 0.027 0.000 0.837 420 D CB -0.147 40.684 40.800 0.050 0.000 0.981 420 D HN 0.479 nan 8.370 nan 0.000 0.475 421 F N 1.616 121.465 119.950 -0.170 0.000 2.075 421 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 421 F C 2.187 177.828 175.800 -0.264 0.000 1.113 421 F CA 1.314 59.118 58.000 -0.326 0.000 1.218 421 F CB -0.640 37.898 39.000 -0.769 0.000 0.984 421 F HN -0.048 nan 8.300 nan 0.000 0.472 422 V N -0.802 118.933 119.914 -0.298 0.000 2.626 422 V HA -0.009 4.111 4.120 -0.000 0.000 0.252 422 V C 2.382 178.335 176.094 -0.235 0.000 1.067 422 V CA 1.794 63.900 62.300 -0.323 0.000 1.081 422 V CB -1.958 29.785 31.823 -0.133 0.000 0.686 422 V HN 0.390 nan 8.190 nan 0.000 0.468 423 G N 0.124 108.831 108.800 -0.155 0.000 2.422 423 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 423 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 423 G C 1.524 176.339 174.900 -0.141 0.000 1.140 423 G CA 1.376 46.410 45.100 -0.111 0.000 0.775 423 G HN 0.510 nan 8.290 nan 0.000 0.545 424 T N 1.189 115.625 114.554 -0.197 0.000 2.857 424 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 424 T C 2.378 176.923 174.700 -0.258 0.000 1.048 424 T CA 0.537 62.516 62.100 -0.202 0.000 1.139 424 T CB -0.080 68.665 68.868 -0.205 0.000 0.874 424 T HN 0.239 nan 8.240 nan 0.000 0.455 425 I N 1.516 121.854 120.570 -0.388 0.000 2.286 425 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 425 I C 2.857 178.853 176.117 -0.202 0.000 1.115 425 I CA 1.016 62.104 61.300 -0.352 0.000 1.392 425 I CB -0.456 37.270 38.000 -0.456 0.000 1.065 425 I HN 0.182 nan 8.210 nan 0.000 0.418 426 A N 0.569 123.290 122.820 -0.165 0.000 2.067 426 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 426 A C 2.109 179.645 177.584 -0.080 0.000 1.158 426 A CA 1.236 53.211 52.037 -0.103 0.000 0.661 426 A CB -0.348 18.602 19.000 -0.083 0.000 0.801 426 A HN 0.356 nan 8.150 nan 0.000 0.452 427 K N -0.536 119.810 120.400 -0.091 0.000 2.404 427 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 427 K C -0.306 176.258 176.600 -0.059 0.000 1.023 427 K CA -0.180 56.068 56.287 -0.065 0.000 1.094 427 K CB 0.080 32.544 32.500 -0.061 0.000 0.841 427 K HN 0.466 nan 8.250 nan 0.000 0.523 428 I N 2.302 122.825 120.570 -0.078 0.000 2.648 428 I HA -0.091 4.079 4.170 -0.000 0.000 0.284 428 I C 0.504 176.620 176.117 -0.001 0.000 1.153 428 I CA -0.307 60.952 61.300 -0.068 0.000 1.426 428 I CB 0.291 38.215 38.000 -0.128 0.000 1.381 428 I HN 0.069 nan 8.210 nan 0.000 0.571 429 D N 5.442 125.863 120.400 0.035 0.000 2.520 429 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 429 D C 1.034 177.433 176.300 0.164 0.000 1.160 429 D CA 1.476 55.526 54.000 0.085 0.000 0.877 429 D CB 0.382 41.239 40.800 0.095 0.000 1.150 429 D HN 0.799 nan 8.370 nan 0.000 0.494 430 G N 2.062 110.910 108.800 0.079 0.000 2.143 430 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.249 430 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.249 430 G C 0.031 174.969 174.900 0.064 0.000 0.981 430 G CA 0.300 45.432 45.100 0.054 0.000 0.665 430 G HN 0.631 nan 8.290 nan 0.000 0.528 431 V N 0.299 120.246 119.914 0.055 0.000 2.876 431 V HA 0.916 5.036 4.120 -0.000 0.000 0.312 431 V C 0.344 176.436 176.094 -0.003 0.000 1.085 431 V CA 0.055 62.373 62.300 0.030 0.000 0.945 431 V CB 2.088 33.922 31.823 0.018 0.000 1.017 431 V HN 1.227 nan 8.190 nan 0.000 0.428 432 S N 2.014 117.708 115.700 -0.011 0.000 2.720 432 S HA 0.765 5.235 4.470 -0.000 0.000 0.287 432 S C 0.928 175.511 174.600 -0.028 0.000 1.168 432 S CA 0.044 58.232 58.200 -0.021 0.000 0.832 432 S CB 1.647 64.838 63.200 -0.014 0.000 1.166 432 S HN 1.339 nan 8.310 nan 0.000 0.493 433 A N 0.659 123.461 122.820 -0.030 0.000 2.032 433 A HA -0.080 4.240 4.320 -0.000 0.000 0.221 433 A C 1.435 179.007 177.584 -0.020 0.000 1.165 433 A CA 2.005 54.023 52.037 -0.031 0.000 0.645 433 A CB -1.224 17.760 19.000 -0.027 0.000 0.807 433 A HN 0.821 nan 8.150 nan 0.000 0.453 434 D N 0.331 120.723 120.400 -0.013 0.000 2.350 434 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 434 D C 0.452 176.751 176.300 -0.003 0.000 0.968 434 D CA 0.900 54.896 54.000 -0.007 0.000 0.894 434 D CB -0.195 40.602 40.800 -0.005 0.000 0.909 434 D HN 0.468 nan 8.370 nan 0.000 0.520 435 D N -0.078 120.318 120.400 -0.006 0.000 2.349 435 D HA 0.114 4.754 4.640 -0.000 0.000 0.214 435 D C 0.533 176.831 176.300 -0.002 0.000 1.063 435 D CA -0.039 53.962 54.000 0.001 0.000 0.847 435 D CB 1.208 42.011 40.800 0.006 0.000 0.933 435 D HN 0.253 nan 8.370 nan 0.000 0.513 436 I N 1.107 121.671 120.570 -0.011 0.000 2.330 436 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 436 I C 1.225 177.345 176.117 0.005 0.000 1.001 436 I CA -0.626 60.667 61.300 -0.011 0.000 1.193 436 I CB 1.885 39.863 38.000 -0.036 0.000 1.345 436 I HN -0.180 nan 8.210 nan 0.000 0.461 437 G N 6.557 115.370 108.800 0.022 0.000 2.829 437 G HA2 0.492 4.452 3.960 -0.000 0.000 0.173 437 G HA3 0.492 4.452 3.960 -0.000 0.000 0.173 437 G C 0.183 175.100 174.900 0.029 0.000 1.476 437 G CA -0.731 44.386 45.100 0.028 0.000 1.072 437 G HN 0.449 nan 8.290 nan 0.000 0.577 438 I N 0.782 121.374 120.570 0.036 0.000 2.648 438 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 438 I C -0.252 175.872 176.117 0.011 0.000 1.153 438 I CA 0.508 61.821 61.300 0.022 0.000 1.426 438 I CB 0.726 38.742 38.000 0.027 0.000 1.381 438 I HN 0.090 nan 8.210 nan 0.000 0.571 439 I N 5.408 125.966 120.570 -0.020 0.000 2.354 439 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 439 I C -0.267 175.750 176.117 -0.167 0.000 0.989 439 I CA -0.203 61.073 61.300 -0.040 0.000 1.188 439 I CB 1.590 39.605 38.000 0.025 0.000 1.342 439 I HN 0.492 nan 8.210 nan 0.000 0.457 440 T N 7.086 121.407 114.554 -0.389 0.000 2.809 440 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 440 T C -0.238 174.169 174.700 -0.488 0.000 0.992 440 T CA -0.336 61.427 62.100 -0.561 0.000 0.957 440 T CB 1.054 69.216 68.868 -1.176 0.000 0.942 440 T HN 0.263 nan 8.240 nan 0.000 0.439 441 I N 4.493 124.892 120.570 -0.284 0.000 2.389 441 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 441 I C 0.095 176.111 176.117 -0.168 0.000 0.999 441 I CA -0.612 60.556 61.300 -0.221 0.000 1.129 441 I CB 1.296 39.224 38.000 -0.120 0.000 1.288 441 I HN 0.421 nan 8.210 nan 0.000 0.444 442 M N 3.123 122.625 119.600 -0.164 0.000 2.861 442 M HA 0.392 4.872 4.480 -0.000 0.000 0.294 442 M C 0.454 176.708 176.300 -0.077 0.000 1.185 442 M CA -0.853 54.395 55.300 -0.088 0.000 0.809 442 M CB 0.991 33.569 32.600 -0.036 0.000 1.722 442 M HN 0.375 nan 8.290 nan 0.000 0.496 443 D N 0.752 121.126 120.400 -0.045 0.000 2.087 443 D HA -0.104 4.536 4.640 -0.000 0.000 0.192 443 D C 0.937 177.208 176.300 -0.049 0.000 0.993 443 D CA 1.670 55.646 54.000 -0.040 0.000 0.828 443 D CB -0.053 40.734 40.800 -0.023 0.000 0.968 443 D HN 0.469 nan 8.370 nan 0.000 0.448 444 N N -0.484 118.190 118.700 -0.044 0.000 2.177 444 N HA 0.332 5.072 4.740 -0.000 0.000 0.218 444 N C -0.395 175.072 175.510 -0.072 0.000 1.182 444 N CA 0.013 53.033 53.050 -0.050 0.000 0.882 444 N CB 2.137 40.606 38.487 -0.030 0.000 1.052 444 N HN 0.023 nan 8.380 nan 0.000 0.519 445 A N -0.312 122.451 122.820 -0.096 0.000 2.609 445 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 445 A C -0.939 176.467 177.584 -0.297 0.000 1.096 445 A CA -0.362 51.595 52.037 -0.133 0.000 0.684 445 A CB 1.461 20.520 19.000 0.098 0.000 1.282 445 A HN -0.044 nan 8.150 nan 0.000 0.412 446 S N -0.971 114.353 115.700 -0.627 0.000 2.607 446 S HA 0.874 5.344 4.470 -0.000 0.000 0.273 446 S C -1.567 172.569 174.600 -0.772 0.000 1.148 446 S CA -0.365 57.337 58.200 -0.831 0.000 0.833 446 S CB 1.581 64.004 63.200 -1.294 0.000 1.130 446 S HN 1.390 nan 8.310 nan 0.000 0.470 447 Y N -1.588 118.407 120.300 -0.508 0.000 2.625 447 Y HA 0.875 5.425 4.550 0.000 0.000 0.338 447 Y C -1.226 174.697 175.900 0.039 0.000 1.123 447 Y CA -1.327 56.573 58.100 -0.334 0.000 1.046 447 Y CB 0.954 38.894 38.460 -0.867 0.000 1.299 447 Y HN 0.541 nan 8.280 nan 0.000 0.464 448 V N 1.298 121.422 119.914 0.350 0.000 2.760 448 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 448 V C -1.331 174.906 176.094 0.238 0.000 1.077 448 V CA -0.574 61.881 62.300 0.259 0.000 0.910 448 V CB 1.832 33.833 31.823 0.296 0.000 1.008 448 V HN 0.923 nan 8.190 nan 0.000 0.424 449 E N 5.929 126.236 120.200 0.178 0.000 2.223 449 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 449 E C -0.669 175.986 176.600 0.092 0.000 1.046 449 E CA -0.289 56.194 56.400 0.139 0.000 0.857 449 E CB 0.690 30.461 29.700 0.117 0.000 1.055 449 E HN 0.576 nan 8.360 nan 0.000 0.409 450 I N 6.371 126.991 120.570 0.083 0.000 2.331 450 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 450 I C 0.252 176.397 176.117 0.047 0.000 0.998 450 I CA -0.466 60.867 61.300 0.054 0.000 1.267 450 I CB 0.438 38.469 38.000 0.053 0.000 1.386 450 I HN 0.599 nan 8.210 nan 0.000 0.476 451 L N 5.978 127.221 121.223 0.034 0.000 2.448 451 L HA 0.449 4.789 4.340 -0.000 0.000 0.258 451 L C 0.892 177.779 176.870 0.028 0.000 1.104 451 L CA -0.786 54.072 54.840 0.030 0.000 0.800 451 L CB 0.240 42.312 42.059 0.023 0.000 1.241 451 L HN 0.572 nan 8.230 nan 0.000 0.472 452 N N 0.861 119.575 118.700 0.023 0.000 2.708 452 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 452 N C 0.867 176.390 175.510 0.021 0.000 1.097 452 N CA 1.047 54.108 53.050 0.019 0.000 0.710 452 N CB -1.289 37.206 38.487 0.014 0.000 1.032 452 N HN 1.086 nan 8.380 nan 0.000 0.551 453 G N -0.558 108.258 108.800 0.027 0.000 2.155 453 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.257 453 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.257 453 G C 0.726 175.652 174.900 0.043 0.000 0.983 453 G CA 0.966 46.084 45.100 0.030 0.000 0.676 453 G HN 0.576 nan 8.290 nan 0.000 0.528 454 K N 0.258 120.690 120.400 0.053 0.000 2.404 454 K HA 0.251 4.571 4.320 -0.000 0.000 0.194 454 K C 2.521 179.180 176.600 0.099 0.000 1.023 454 K CA 0.365 56.706 56.287 0.090 0.000 1.094 454 K CB 0.164 32.721 32.500 0.094 0.000 0.841 454 K HN 0.316 nan 8.250 nan 0.000 0.523 455 G N 3.052 111.896 108.800 0.073 0.000 2.459 455 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 455 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 455 G C -0.998 173.947 174.900 0.074 0.000 1.183 455 G CA 0.664 45.806 45.100 0.070 0.000 0.776 455 G HN 0.195 nan 8.290 nan 0.000 0.552 456 P HA -0.128 nan 4.420 nan 0.000 0.216 456 P C 1.428 178.788 177.300 0.101 0.000 1.150 456 P CA 1.535 64.683 63.100 0.080 0.000 0.837 456 P CB -0.073 31.670 31.700 0.071 0.000 0.786 457 H N -0.562 118.518 119.070 0.017 0.000 2.326 457 H HA -0.074 4.482 4.556 0.000 0.000 0.301 457 H C 1.679 177.013 175.328 0.009 0.000 1.081 457 H CA 1.450 57.505 56.048 0.010 0.000 1.334 457 H CB -0.917 28.846 29.762 0.003 0.000 1.385 457 H HN -0.205 nan 8.280 nan 0.000 0.504 458 V N 0.709 120.543 119.914 -0.134 0.000 2.332 458 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 458 V C 2.667 178.698 176.094 -0.105 0.000 1.055 458 V CA 1.652 63.836 62.300 -0.193 0.000 1.038 458 V CB -0.842 30.929 31.823 -0.087 0.000 0.651 458 V HN 0.407 nan 8.190 nan 0.000 0.450 459 L N 0.329 121.543 121.223 -0.014 0.000 2.017 459 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 459 L C 2.383 179.257 176.870 0.007 0.000 1.073 459 L CA 2.024 56.883 54.840 0.032 0.000 0.745 459 L CB -0.789 41.307 42.059 0.062 0.000 0.894 459 L HN 0.216 nan 8.230 nan 0.000 0.432 460 K N -1.168 119.228 120.400 -0.007 0.000 2.097 460 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 460 K C 1.934 178.513 176.600 -0.035 0.000 1.049 460 K CA 1.530 57.816 56.287 -0.002 0.000 0.933 460 K CB -0.297 32.220 32.500 0.029 0.000 0.717 460 K HN 0.274 nan 8.250 nan 0.000 0.442 461 V N 1.230 121.075 119.914 -0.115 0.000 2.358 461 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 461 V C 2.147 178.197 176.094 -0.073 0.000 1.047 461 V CA 1.333 63.557 62.300 -0.128 0.000 1.035 461 V CB -0.288 31.368 31.823 -0.279 0.000 0.658 461 V HN 0.357 nan 8.190 nan 0.000 0.452 462 M N -0.568 118.998 119.600 -0.057 0.000 2.460 462 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 462 M C 1.856 178.178 176.300 0.036 0.000 1.071 462 M CA 1.195 56.495 55.300 0.000 0.000 1.096 462 M CB -0.918 31.715 32.600 0.054 0.000 1.408 462 M HN 0.252 nan 8.290 nan 0.000 0.463 463 K N 0.210 120.626 120.400 0.027 0.000 2.439 463 K HA 0.038 4.358 4.320 -0.000 0.000 0.197 463 K C 0.824 177.438 176.600 0.022 0.000 1.041 463 K CA 0.570 56.877 56.287 0.033 0.000 0.970 463 K CB -0.025 32.492 32.500 0.029 0.000 0.773 463 K HN 0.477 nan 8.250 nan 0.000 0.479 464 N N 0.339 119.046 118.700 0.010 0.000 2.170 464 N HA 0.035 4.775 4.740 -0.000 0.000 0.222 464 N C -0.644 174.867 175.510 0.002 0.000 1.218 464 N CA 0.132 53.185 53.050 0.006 0.000 0.889 464 N CB 1.459 39.947 38.487 0.001 0.000 1.083 464 N HN -0.099 nan 8.380 nan 0.000 0.520 465 T N 0.964 115.521 114.554 0.005 0.000 2.840 465 T HA 0.243 4.593 4.350 -0.000 0.000 0.287 465 T C 0.331 175.041 174.700 0.018 0.000 0.991 465 T CA -0.543 61.556 62.100 -0.001 0.000 0.964 465 T CB 2.150 71.001 68.868 -0.029 0.000 0.954 465 T HN 0.073 nan 8.240 nan 0.000 0.438 466 T N 0.619 115.182 114.554 0.015 0.000 2.904 466 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 466 T C 0.214 174.929 174.700 0.026 0.000 1.018 466 T CA -0.569 61.547 62.100 0.027 0.000 1.075 466 T CB 0.800 69.680 68.868 0.020 0.000 0.986 466 T HN 0.292 nan 8.240 nan 0.000 0.523 472 L N 2.013 123.285 121.223 0.081 0.000 2.472 472 L HA 0.416 4.756 4.340 -0.000 0.000 0.260 472 L C 0.419 177.337 176.870 0.080 0.000 1.209 472 L CA 0.234 55.123 54.840 0.080 0.000 0.817 472 L CB 0.493 42.601 42.059 0.083 0.000 1.106 472 L HN 0.626 nan 8.230 nan 0.000 0.479 473 K N 1.398 121.840 120.400 0.071 0.000 2.276 473 K HA 0.425 4.745 4.320 -0.000 0.000 0.285 473 K C -0.601 176.059 176.600 0.099 0.000 1.062 473 K CA -0.339 55.988 56.287 0.067 0.000 0.918 473 K CB 1.180 33.706 32.500 0.043 0.000 1.055 473 K HN 0.438 nan 8.250 nan 0.000 0.477 474 V N 0.478 120.459 119.914 0.111 0.000 2.628 474 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 474 V C -0.821 175.349 176.094 0.127 0.000 1.045 474 V CA -0.932 61.460 62.300 0.155 0.000 0.905 474 V CB 1.486 33.422 31.823 0.188 0.000 0.997 474 V HN 0.980 nan 8.190 nan 0.000 0.436 475 N N 1.230 120.024 118.700 0.157 0.000 2.859 475 N HA 0.414 5.154 4.740 -0.000 0.000 0.250 475 N C -1.448 174.154 175.510 0.153 0.000 1.341 475 N CA -1.127 51.990 53.050 0.112 0.000 0.881 475 N CB 1.520 40.036 38.487 0.049 0.000 1.516 475 N HN 0.674 nan 8.380 nan 0.000 0.503 476 K N 0.434 120.896 120.400 0.104 0.000 2.368 476 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 476 K C 0.737 177.402 176.600 0.109 0.000 1.035 476 K CA -0.067 56.287 56.287 0.110 0.000 0.973 476 K CB 1.055 33.594 32.500 0.064 0.000 0.957 476 K HN 0.669 nan 8.250 nan 0.000 0.474 477 A N 4.092 127.023 122.820 0.184 0.000 1.824 477 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 477 A C 1.078 178.672 177.584 0.017 0.000 1.209 477 A CA 1.088 53.231 52.037 0.176 0.000 0.614 477 A CB -0.727 18.387 19.000 0.190 0.000 0.852 477 A HN 0.917 nan 8.150 nan 0.000 0.447 478 N N 0.000 118.709 118.700 0.016 0.000 1.763 478 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 478 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 478 N CB 0.000 38.492 38.487 0.009 0.000 1.341 478 N HN 0.000 nan 8.380 nan 0.000 0.667