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 2v83_1_C DATA FIRST_RESID 409 DATA SEQUENCE GSPEFGYWIT CCPTCDVDIN TWVPFYSTEL NKPAMIYCSH GDGHWVHAQC DATA SEQUENCE MDLEERTLIH LSXXXNKYYC NEHVQ 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 409 G HA2 0.000 nan 3.960 nan 0.000 0.000 409 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 409 G C 0.000 174.859 174.900 -0.068 0.000 0.000 409 G CA 0.000 45.261 45.100 0.269 0.000 0.000 410 S N 1.958 117.456 115.700 -0.335 0.000 3.441 410 S HA -0.072 4.397 4.470 -0.002 0.000 0.521 410 S C -2.622 171.488 174.600 -0.816 0.000 0.703 410 S CA 0.618 58.543 58.200 -0.459 0.000 1.346 410 S CB -0.323 62.761 63.200 -0.192 0.000 1.241 410 S HN 0.528 nan 8.310 nan 0.000 0.764 411 P HA 0.314 nan 4.420 nan 0.000 0.277 411 P C 0.982 177.898 177.300 -0.640 0.000 1.240 411 P CA -0.548 61.759 63.100 -1.321 0.000 0.798 411 P CB 0.613 31.412 31.700 -1.501 0.000 0.979 412 E N 0.475 120.436 120.200 -0.399 0.000 2.110 412 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 412 E C 0.229 176.346 176.600 -0.805 0.000 0.988 412 E CA 1.342 57.409 56.400 -0.555 0.000 0.804 412 E CB -0.154 29.184 29.700 -0.602 0.000 0.745 412 E HN 0.475 nan 8.360 nan 0.000 0.458 413 F N -0.297 119.564 119.950 -0.148 0.000 2.791 413 F HA 0.356 4.882 4.527 -0.002 0.000 0.308 413 F C 0.653 176.388 175.800 -0.108 0.000 1.138 413 F CA 0.149 58.094 58.000 -0.091 0.000 1.294 413 F CB 1.293 40.270 39.000 -0.038 0.000 0.975 413 F HN -0.024 nan 8.300 nan 0.000 0.512 414 G N -0.485 108.223 108.800 -0.153 0.000 2.592 414 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.684 414 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.684 414 G C -0.597 174.016 174.900 -0.479 0.000 1.291 414 G CA -0.852 44.153 45.100 -0.157 0.000 0.891 414 G HN 0.067 nan 8.290 nan 0.000 0.544 415 Y N -1.032 118.995 120.300 -0.454 0.000 2.467 415 Y HA 0.346 4.896 4.550 -0.001 0.000 0.250 415 Y C 1.746 177.150 175.900 -0.827 0.000 1.155 415 Y CA 0.141 57.795 58.100 -0.745 0.000 1.249 415 Y CB 0.431 38.236 38.460 -1.092 0.000 1.146 415 Y HN 0.493 nan 8.280 nan 0.000 0.524 416 W N 0.934 122.308 121.300 0.123 0.000 3.239 416 W HA 0.338 4.996 4.660 -0.003 0.000 0.368 416 W C 0.122 176.711 176.519 0.118 0.000 1.154 416 W CA -0.829 56.578 57.345 0.103 0.000 1.860 416 W CB -0.415 29.072 29.460 0.045 0.000 1.094 416 W HN -0.158 nan 8.180 nan 0.000 0.643 417 I N -0.534 120.151 120.570 0.192 0.000 2.882 417 I HA 0.294 4.463 4.170 -0.002 0.000 0.286 417 I C 1.008 177.222 176.117 0.162 0.000 1.139 417 I CA -0.349 61.028 61.300 0.129 0.000 1.379 417 I CB 0.356 38.375 38.000 0.031 0.000 1.410 417 I HN -0.085 nan 8.210 nan 0.000 0.594 418 T N 0.953 115.580 114.554 0.121 0.000 2.875 418 T HA 0.249 4.598 4.350 -0.002 0.000 0.307 418 T C 1.118 175.849 174.700 0.052 0.000 1.013 418 T CA -0.379 61.800 62.100 0.130 0.000 0.970 418 T CB 0.286 69.213 68.868 0.099 0.000 0.986 418 T HN 0.979 nan 8.240 nan 0.000 0.536 419 C N 2.204 121.495 119.300 -0.015 0.000 2.422 419 C HA 0.168 4.627 4.460 -0.002 0.000 0.279 419 C C 1.420 176.418 174.990 0.014 0.000 1.305 419 C CA -0.214 58.755 59.018 -0.082 0.000 1.757 419 C CB -1.894 25.666 27.740 -0.300 0.000 1.962 419 C HN 1.066 nan 8.230 nan 0.000 0.499 420 C N -3.501 115.820 119.300 0.035 0.000 3.285 420 C HA 0.690 5.149 4.460 -0.002 0.000 0.320 420 C C -1.793 173.216 174.990 0.031 0.000 1.411 420 C CA -1.328 57.707 59.018 0.028 0.000 1.429 420 C CB 0.291 28.045 27.740 0.022 0.000 1.812 420 C HN 0.098 nan 8.230 nan 0.000 0.454 421 P HA -0.059 nan 4.420 nan 0.000 0.218 421 P C 1.276 178.592 177.300 0.028 0.000 1.148 421 P CA 2.403 65.513 63.100 0.018 0.000 0.822 421 P CB -0.068 31.637 31.700 0.008 0.000 0.784 422 T N -4.481 110.092 114.554 0.031 0.000 3.107 422 T HA 0.030 4.379 4.350 -0.002 0.000 0.249 422 T C 0.856 175.587 174.700 0.053 0.000 1.096 422 T CA -0.360 61.761 62.100 0.035 0.000 1.012 422 T CB -1.476 67.410 68.868 0.029 0.000 0.977 422 T HN 0.076 nan 8.240 nan 0.000 0.527 423 C N 3.593 122.938 119.300 0.075 0.000 1.912 423 C HA -0.077 4.382 4.460 -0.002 0.000 0.414 423 C C 1.586 176.635 174.990 0.098 0.000 1.545 423 C CA 0.446 59.537 59.018 0.121 0.000 1.468 423 C CB -1.438 26.392 27.740 0.150 0.000 2.697 423 C HN 0.573 nan 8.230 nan 0.000 0.597 424 D N 2.762 123.213 120.400 0.084 0.000 2.379 424 D HA 0.102 4.741 4.640 -0.002 0.000 0.208 424 D C 0.403 176.744 176.300 0.068 0.000 1.065 424 D CA 0.250 54.282 54.000 0.052 0.000 0.848 424 D CB 0.331 41.137 40.800 0.010 0.000 0.949 424 D HN 0.456 nan 8.370 nan 0.000 0.509 425 V N 1.904 121.858 119.914 0.066 0.000 2.439 425 V HA 0.190 4.309 4.120 -0.002 0.000 0.271 425 V C -0.024 176.182 176.094 0.185 0.000 1.040 425 V CA -0.126 62.224 62.300 0.084 0.000 1.002 425 V CB 1.023 32.687 31.823 -0.266 0.000 1.000 425 V HN 0.094 nan 8.190 nan 0.000 0.477 426 D N 3.746 124.289 120.400 0.238 0.000 2.502 426 D HA 0.270 4.909 4.640 -0.002 0.000 0.249 426 D C 0.682 177.118 176.300 0.227 0.000 1.092 426 D CA -0.631 53.487 54.000 0.196 0.000 0.839 426 D CB 1.806 42.676 40.800 0.116 0.000 1.264 426 D HN 0.394 nan 8.370 nan 0.000 0.511 427 I N 3.624 124.242 120.570 0.079 0.000 2.335 427 I HA -0.251 3.918 4.170 -0.002 0.000 0.251 427 I C 1.242 177.266 176.117 -0.155 0.000 1.129 427 I CA 1.000 62.103 61.300 -0.328 0.000 1.402 427 I CB 0.169 37.690 38.000 -0.798 0.000 1.069 427 I HN 0.371 nan 8.210 nan 0.000 0.424 428 N N -0.155 118.508 118.700 -0.060 0.000 2.494 428 N HA -0.075 4.664 4.740 -0.002 0.000 0.182 428 N C 1.444 176.969 175.510 0.025 0.000 1.076 428 N CA 1.697 54.730 53.050 -0.030 0.000 0.908 428 N CB 0.081 38.553 38.487 -0.026 0.000 0.967 428 N HN 0.562 nan 8.380 nan 0.000 0.449 429 T N -5.195 109.406 114.554 0.079 0.000 2.986 429 T HA 0.043 4.392 4.350 -0.002 0.000 0.264 429 T C 0.155 174.923 174.700 0.113 0.000 0.964 429 T CA -0.589 61.555 62.100 0.074 0.000 0.895 429 T CB -0.263 68.637 68.868 0.053 0.000 1.163 429 T HN 0.141 nan 8.240 nan 0.000 0.517 430 W N 4.450 125.782 121.300 0.052 0.000 2.417 430 W HA 0.407 5.066 4.660 -0.001 0.000 0.332 430 W C -0.199 176.370 176.519 0.083 0.000 1.413 430 W CA -0.240 57.163 57.345 0.097 0.000 1.299 430 W CB 0.409 30.029 29.460 0.268 0.000 1.304 430 W HN 0.289 nan 8.180 nan 0.000 0.565 431 V N 4.973 124.346 119.914 -0.901 0.000 2.864 431 V HA 0.655 4.774 4.120 -0.002 0.000 0.314 431 V C -2.447 172.818 176.094 -1.382 0.000 1.073 431 V CA -3.342 58.430 62.300 -0.881 0.000 0.956 431 V CB 1.469 33.056 31.823 -0.394 0.000 1.023 431 V HN 0.447 nan 8.190 nan 0.000 0.435 432 P HA 0.174 nan 4.420 nan 0.000 0.265 432 P C -0.631 176.509 177.300 -0.266 0.000 1.193 432 P CA 0.504 63.274 63.100 -0.550 0.000 0.765 432 P CB 0.298 31.870 31.700 -0.214 0.000 0.823 433 F N 2.789 122.561 119.950 -0.297 0.000 2.495 433 F HA 0.298 4.824 4.527 -0.001 0.000 0.272 433 F C 0.275 175.972 175.800 -0.172 0.000 0.919 433 F CA 0.156 57.983 58.000 -0.288 0.000 1.178 433 F CB -0.174 38.576 39.000 -0.416 0.000 1.030 433 F HN 0.156 nan 8.300 nan 0.000 0.777 434 Y N 1.462 121.795 120.300 0.055 0.000 2.314 434 Y HA 0.149 4.697 4.550 -0.002 0.000 0.334 434 Y C 1.580 177.442 175.900 -0.062 0.000 1.266 434 Y CA -0.050 58.016 58.100 -0.057 0.000 1.391 434 Y CB 0.789 39.325 38.460 0.128 0.000 1.306 434 Y HN 0.106 nan 8.280 nan 0.000 0.558 435 S N -0.029 115.735 115.700 0.108 0.000 3.120 435 S HA 0.031 4.500 4.470 -0.002 0.000 0.259 435 S C 0.390 175.028 174.600 0.063 0.000 1.191 435 S CA 0.633 58.856 58.200 0.038 0.000 1.257 435 S CB -0.611 62.595 63.200 0.010 0.000 0.964 435 S HN 0.885 nan 8.310 nan 0.000 0.473 436 T N -0.068 114.553 114.554 0.111 0.000 3.339 436 T HA 0.131 4.480 4.350 -0.002 0.000 0.280 436 T C -0.401 174.384 174.700 0.142 0.000 0.857 436 T CA -0.412 61.750 62.100 0.104 0.000 0.838 436 T CB 0.103 69.030 68.868 0.099 0.000 1.241 436 T HN 0.493 nan 8.240 nan 0.000 0.713 437 E N 2.023 122.348 120.200 0.209 0.000 2.220 437 E HA 0.273 4.622 4.350 -0.002 0.000 0.272 437 E C 0.490 177.246 176.600 0.259 0.000 1.099 437 E CA -0.036 56.544 56.400 0.302 0.000 0.907 437 E CB 0.671 30.645 29.700 0.457 0.000 1.022 437 E HN 0.363 nan 8.360 nan 0.000 0.428 438 L N 3.075 124.439 121.223 0.235 0.000 2.428 438 L HA 0.067 4.406 4.340 -0.002 0.000 0.190 438 L C 1.245 178.295 176.870 0.299 0.000 1.255 438 L CA 0.120 55.072 54.840 0.185 0.000 0.848 438 L CB -0.058 42.056 42.059 0.093 0.000 1.088 438 L HN 0.470 nan 8.230 nan 0.000 0.500 439 N N -0.325 118.506 118.700 0.218 0.000 2.171 439 N HA 0.148 4.887 4.740 -0.002 0.000 0.212 439 N C -0.682 174.861 175.510 0.056 0.000 1.184 439 N CA 0.162 53.367 53.050 0.257 0.000 0.888 439 N CB 1.206 39.777 38.487 0.140 0.000 1.038 439 N HN 0.215 nan 8.380 nan 0.000 0.517 440 K N 0.534 120.757 120.400 -0.296 0.000 2.502 440 K HA 0.472 4.790 4.320 -0.002 0.000 0.257 440 K C -2.743 173.293 176.600 -0.941 0.000 0.938 440 K CA -1.571 54.168 56.287 -0.913 0.000 0.819 440 K CB 2.109 33.919 32.500 -1.149 0.000 1.333 440 K HN -0.190 nan 8.250 nan 0.000 0.434 441 P HA 0.105 nan 4.420 nan 0.000 0.272 441 P C -0.986 176.306 177.300 -0.015 0.000 1.240 441 P CA -0.538 62.305 63.100 -0.428 0.000 0.791 441 P CB 0.596 31.918 31.700 -0.630 0.000 0.978 442 A N 2.469 125.450 122.820 0.268 0.000 2.331 442 A HA 0.619 4.938 4.320 -0.002 0.000 0.283 442 A C 0.143 177.908 177.584 0.300 0.000 1.142 442 A CA -0.384 51.830 52.037 0.294 0.000 0.812 442 A CB -0.185 19.050 19.000 0.392 0.000 1.074 442 A HN 0.498 nan 8.150 nan 0.000 0.497 443 M N 1.772 121.542 119.600 0.283 0.000 2.690 443 M HA 0.644 5.123 4.480 -0.002 0.000 0.302 443 M C -0.672 175.826 176.300 0.329 0.000 1.234 443 M CA -0.397 55.091 55.300 0.313 0.000 0.853 443 M CB 2.291 35.092 32.600 0.334 0.000 1.748 443 M HN 0.718 nan 8.290 nan 0.000 0.469 444 I N -0.109 120.586 120.570 0.208 0.000 2.994 444 I HA 0.441 4.610 4.170 -0.002 0.000 0.306 444 I C -2.045 173.910 176.117 -0.270 0.000 1.195 444 I CA -0.740 60.517 61.300 -0.072 0.000 1.001 444 I CB 2.733 40.520 38.000 -0.355 0.000 1.244 444 I HN 0.723 nan 8.210 nan 0.000 0.437 445 Y N 6.047 125.953 120.300 -0.657 0.000 2.331 445 Y HA 0.402 4.951 4.550 -0.002 0.000 0.338 445 Y C -0.266 175.440 175.900 -0.324 0.000 0.976 445 Y CA -0.306 57.294 58.100 -0.834 0.000 1.137 445 Y CB 1.230 38.994 38.460 -1.160 0.000 1.172 445 Y HN 0.630 nan 8.280 nan 0.000 0.478 446 C N 5.181 124.131 119.300 -0.582 0.000 2.394 446 C HA 0.305 4.764 4.460 -0.002 0.000 0.362 446 C C 0.967 175.621 174.990 -0.561 0.000 1.268 446 C CA -0.171 58.594 59.018 -0.423 0.000 1.828 446 C CB -0.726 26.758 27.740 -0.426 0.000 2.442 446 C HN 0.999 nan 8.230 nan 0.000 0.549 447 S N 3.387 118.762 115.700 -0.542 0.000 2.631 447 S HA -0.018 4.451 4.470 -0.002 0.000 0.217 447 S C 0.652 175.049 174.600 -0.337 0.000 0.958 447 S CA -0.030 57.967 58.200 -0.338 0.000 0.920 447 S CB -0.657 62.396 63.200 -0.245 0.000 0.776 447 S HN 0.927 nan 8.310 nan 0.000 0.517 448 H N 2.732 121.517 119.070 -0.475 0.000 3.412 448 H HA 0.289 4.844 4.556 -0.002 0.000 0.240 448 H C 1.277 176.542 175.328 -0.104 0.000 1.213 448 H CA 0.938 56.904 56.048 -0.137 0.000 1.497 448 H CB -0.940 28.788 29.762 -0.057 0.000 1.619 448 H HN 0.374 nan 8.280 nan 0.000 0.508 449 G N 6.132 114.966 108.800 0.057 0.000 2.601 449 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.306 449 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.306 449 G C 1.167 176.119 174.900 0.087 0.000 1.172 449 G CA 0.487 45.625 45.100 0.064 0.000 0.966 449 G HN 0.595 nan 8.290 nan 0.000 0.542 450 D N 2.259 122.711 120.400 0.088 0.000 2.104 450 D HA 0.207 4.846 4.640 -0.002 0.000 0.194 450 D C 1.614 177.975 176.300 0.103 0.000 0.994 450 D CA 2.386 56.435 54.000 0.081 0.000 0.830 450 D CB -0.757 40.070 40.800 0.045 0.000 0.959 450 D HN 2.159 nan 8.370 nan 0.000 0.452 451 G N 1.290 110.099 108.800 0.015 0.000 3.019 451 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.686 451 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.686 451 G C -0.738 173.953 174.900 -0.347 0.000 1.056 451 G CA -0.178 44.766 45.100 -0.260 0.000 0.774 451 G HN 0.763 nan 8.290 nan 0.000 0.583 452 H N -1.551 117.068 119.070 -0.753 0.000 2.928 452 H HA 0.743 5.298 4.556 -0.001 0.000 0.371 452 H C -0.782 174.228 175.328 -0.531 0.000 1.186 452 H CA -1.710 54.079 56.048 -0.431 0.000 1.134 452 H CB 1.231 30.873 29.762 -0.200 0.000 1.824 452 H HN 0.578 nan 8.280 nan 0.000 0.554 453 W N 2.219 123.350 121.300 -0.282 0.000 2.316 453 W HA 0.456 5.115 4.660 -0.002 0.000 0.321 453 W C -0.486 175.812 176.519 -0.370 0.000 1.203 453 W CA -0.366 56.815 57.345 -0.274 0.000 1.214 453 W CB 1.764 31.133 29.460 -0.152 0.000 1.169 453 W HN 0.617 nan 8.180 nan 0.000 0.561 454 V N -0.538 119.295 119.914 -0.135 0.000 3.007 454 V HA 0.506 4.625 4.120 -0.002 0.000 0.311 454 V C -0.679 175.365 176.094 -0.082 0.000 1.120 454 V CA -1.603 60.575 62.300 -0.204 0.000 0.980 454 V CB 1.332 33.030 31.823 -0.209 0.000 1.033 454 V HN 0.575 nan 8.190 nan 0.000 0.429 455 H N 2.095 121.192 119.070 0.044 0.000 2.764 455 H HA 0.559 5.115 4.556 -0.001 0.000 0.341 455 H C 1.326 176.716 175.328 0.105 0.000 1.072 455 H CA 0.233 56.323 56.048 0.070 0.000 1.444 455 H CB 1.909 31.697 29.762 0.042 0.000 1.458 455 H HN 1.003 nan 8.280 nan 0.000 0.572 456 A N 2.984 125.992 122.820 0.313 0.000 1.902 456 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 456 A C 2.146 179.931 177.584 0.335 0.000 1.181 456 A CA 1.438 53.669 52.037 0.323 0.000 0.623 456 A CB -0.354 18.925 19.000 0.464 0.000 0.818 456 A HN 0.863 nan 8.150 nan 0.000 0.443 457 Q N -1.004 118.936 119.800 0.234 0.000 2.124 457 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 457 Q C 2.158 178.139 176.000 -0.031 0.000 0.977 457 Q CA 1.748 57.498 55.803 -0.089 0.000 0.850 457 Q CB -0.338 28.183 28.738 -0.361 0.000 0.901 457 Q HN 0.777 nan 8.270 nan 0.000 0.429 458 C N 0.035 119.379 119.300 0.074 0.000 2.432 458 C HA -0.017 4.442 4.460 -0.002 0.000 0.282 458 C C 2.080 177.118 174.990 0.080 0.000 1.388 458 C CA 0.269 59.334 59.018 0.078 0.000 1.777 458 C CB -0.496 27.332 27.740 0.147 0.000 1.882 458 C HN 0.516 nan 8.230 nan 0.000 0.520 459 M N 0.239 119.908 119.600 0.115 0.000 2.494 459 M HA 0.078 4.557 4.480 -0.002 0.000 0.232 459 M C 0.239 176.617 176.300 0.129 0.000 1.137 459 M CA 0.742 56.120 55.300 0.129 0.000 1.012 459 M CB -1.119 31.591 32.600 0.184 0.000 1.567 459 M HN 0.303 nan 8.290 nan 0.000 0.486 460 D N 1.905 122.370 120.400 0.108 0.000 2.701 460 D HA -0.186 4.453 4.640 -0.002 0.000 0.235 460 D C -0.362 176.044 176.300 0.178 0.000 1.155 460 D CA 0.617 54.685 54.000 0.113 0.000 0.649 460 D CB -1.186 39.662 40.800 0.081 0.000 1.050 460 D HN 0.352 nan 8.370 nan 0.000 0.425 461 L N 0.582 121.947 121.223 0.237 0.000 2.349 461 L HA 0.135 4.474 4.340 -0.002 0.000 0.275 461 L C 1.154 178.222 176.870 0.330 0.000 1.115 461 L CA 0.061 55.041 54.840 0.233 0.000 0.820 461 L CB 1.054 43.218 42.059 0.175 0.000 1.135 461 L HN -0.040 nan 8.230 nan 0.000 0.445 462 E N 3.019 123.357 120.200 0.230 0.000 2.283 462 E HA -0.018 4.331 4.350 -0.002 0.000 0.278 462 E C 0.678 177.370 176.600 0.153 0.000 1.027 462 E CA -0.128 56.417 56.400 0.241 0.000 0.843 462 E CB 1.358 31.145 29.700 0.145 0.000 1.062 462 E HN 0.664 nan 8.360 nan 0.000 0.401 463 E N 3.811 124.108 120.200 0.162 0.000 2.164 463 E HA -0.299 4.050 4.350 -0.002 0.000 0.206 463 E C 1.622 178.185 176.600 -0.062 0.000 1.032 463 E CA 1.873 58.236 56.400 -0.062 0.000 0.832 463 E CB 0.165 29.873 29.700 0.013 0.000 0.742 463 E HN 0.478 nan 8.360 nan 0.000 0.460 464 R N -0.751 119.749 120.500 0.000 0.000 2.120 464 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 464 R C 2.375 178.693 176.300 0.030 0.000 1.123 464 R CA 1.674 57.779 56.100 0.009 0.000 0.975 464 R CB -0.172 30.135 30.300 0.011 0.000 0.866 464 R HN 0.233 nan 8.270 nan 0.000 0.446 465 T N 1.475 116.045 114.554 0.027 0.000 2.809 465 T HA -0.072 4.277 4.350 -0.002 0.000 0.260 465 T C 1.788 176.515 174.700 0.045 0.000 1.039 465 T CA 0.732 62.865 62.100 0.054 0.000 1.141 465 T CB -0.187 68.716 68.868 0.059 0.000 0.869 465 T HN 0.142 nan 8.240 nan 0.000 0.437 466 L N 1.077 122.268 121.223 -0.052 0.000 1.944 466 L HA -0.121 4.218 4.340 -0.002 0.000 0.218 466 L C 2.356 179.168 176.870 -0.096 0.000 1.075 466 L CA 1.733 56.487 54.840 -0.144 0.000 0.767 466 L CB -0.511 41.332 42.059 -0.359 0.000 0.890 466 L HN 0.211 nan 8.230 nan 0.000 0.434 467 I N -0.740 119.775 120.570 -0.092 0.000 2.181 467 I HA -0.441 3.728 4.170 -0.002 0.000 0.247 467 I C 2.553 178.666 176.117 -0.008 0.000 1.081 467 I CA 1.944 63.215 61.300 -0.049 0.000 1.340 467 I CB -0.625 37.357 38.000 -0.030 0.000 1.036 467 I HN 0.557 nan 8.210 nan 0.000 0.417 468 H N 1.253 120.296 119.070 -0.045 0.000 2.353 468 H HA -0.130 4.424 4.556 -0.002 0.000 0.300 468 H C 2.057 177.375 175.328 -0.017 0.000 1.090 468 H CA 1.681 57.716 56.048 -0.022 0.000 1.327 468 H CB -0.133 29.624 29.762 -0.008 0.000 1.383 468 H HN 0.251 nan 8.280 nan 0.000 0.508 469 L N 0.109 121.278 121.223 -0.091 0.000 2.376 469 L HA 0.000 4.339 4.340 -0.002 0.000 0.219 469 L C 1.052 177.839 176.870 -0.138 0.000 1.133 469 L CA 0.128 54.894 54.840 -0.122 0.000 0.816 469 L CB -0.211 41.823 42.059 -0.042 0.000 0.933 469 L HN 0.151 nan 8.230 nan 0.000 0.449 475 K N -0.618 119.852 120.400 0.117 0.000 2.575 475 K HA 0.431 4.750 4.320 -0.002 0.000 0.279 475 K C -2.156 174.605 176.600 0.268 0.000 0.969 475 K CA -0.545 55.842 56.287 0.166 0.000 0.868 475 K CB 2.696 35.328 32.500 0.220 0.000 1.457 475 K HN 0.222 nan 8.250 nan 0.000 0.426 476 Y N 0.873 121.220 120.300 0.077 0.000 2.553 476 Y HA 0.559 5.108 4.550 -0.001 0.000 0.347 476 Y C -1.978 173.931 175.900 0.014 0.000 1.019 476 Y CA -0.656 57.506 58.100 0.104 0.000 1.032 476 Y CB 1.480 39.942 38.460 0.003 0.000 1.284 476 Y HN 0.527 nan 8.280 nan 0.000 0.466 477 Y N 3.841 123.539 120.300 -1.004 0.000 2.361 477 Y HA 0.411 4.960 4.550 -0.002 0.000 0.328 477 Y C 0.262 175.565 175.900 -0.995 0.000 1.044 477 Y CA -1.392 56.307 58.100 -0.668 0.000 1.085 477 Y CB 0.901 39.227 38.460 -0.224 0.000 1.194 477 Y HN 1.028 nan 8.280 nan 0.000 0.438 478 C N 1.467 120.439 119.300 -0.547 0.000 2.820 478 C HA 0.056 4.515 4.460 -0.002 0.000 0.359 478 C C 1.700 176.603 174.990 -0.145 0.000 1.357 478 C CA -0.331 58.527 59.018 -0.267 0.000 2.197 478 C CB 0.476 28.107 27.740 -0.181 0.000 2.569 478 C HN 0.901 nan 8.230 nan 0.000 0.753 479 N N 0.457 119.129 118.700 -0.047 0.000 2.272 479 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 479 N C 1.645 177.133 175.510 -0.036 0.000 1.014 479 N CA 1.736 54.777 53.050 -0.015 0.000 0.870 479 N CB -0.591 37.908 38.487 0.020 0.000 0.975 479 N HN 0.913 nan 8.380 nan 0.000 0.433 480 E N -0.019 120.105 120.200 -0.127 0.000 2.358 480 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 480 E C 0.461 177.079 176.600 0.030 0.000 1.010 480 E CA 0.643 56.963 56.400 -0.134 0.000 0.856 480 E CB 0.077 29.599 29.700 -0.297 0.000 0.795 480 E HN 0.605 nan 8.360 nan 0.000 0.504 481 H N -1.376 117.728 119.070 0.057 0.000 2.755 481 H HA 0.093 4.649 4.556 -0.001 0.000 0.273 481 H C 1.134 176.523 175.328 0.101 0.000 1.055 481 H CA -0.042 56.088 56.048 0.137 0.000 1.191 481 H CB 1.079 31.004 29.762 0.272 0.000 1.536 481 H HN 0.047 nan 8.280 nan 0.000 0.529 482 V N -2.343 117.647 119.914 0.127 0.000 6.292 482 V HA 0.795 4.914 4.120 -0.002 0.000 0.171 482 V C 0.205 176.311 176.094 0.019 0.000 1.422 482 V CA 0.225 62.541 62.300 0.027 0.000 1.121 482 V CB 0.123 31.937 31.823 -0.014 0.000 2.044 482 V HN 0.345 nan 8.190 nan 0.000 0.328 483 Q N 0.000 119.804 119.800 0.007 0.000 2.315 483 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 483 Q CA 0.000 nan 55.803 nan 0.000 1.022 483 Q CB 0.000 nan 28.738 nan 0.000 1.108 483 Q HN 0.000 nan 8.270 nan 0.000 0.481