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 2v86_1_A DATA FIRST_RESID 406 DATA SEQUENCE GPLGSPEFGY WITCCPTCDV DINTWVPFYS TELNKPAMIY CSHGDGHWVH DATA SEQUENCE AQCMDLEERT LIHLSEGSNK YYCNEHVQIA RA 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 406 G HA2 0.000 nan 3.960 nan 0.000 0.244 406 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 406 G C 0.000 174.890 174.900 -0.017 0.000 0.946 406 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 407 P HA 0.792 nan 4.420 nan 0.000 0.321 407 P C 1.951 179.249 177.300 -0.002 0.000 1.304 407 P CA 0.218 63.313 63.100 -0.009 0.000 0.759 407 P CB -0.352 31.345 31.700 -0.004 0.000 1.385 408 L N -0.566 120.657 121.223 -0.000 0.000 4.797 408 L HA -0.114 4.225 4.340 -0.001 0.000 0.053 408 L C 1.180 178.058 176.870 0.013 0.000 2.296 408 L CA 2.115 56.959 54.840 0.006 0.000 1.953 408 L CB -2.407 39.657 42.059 0.008 0.000 2.428 408 L HN 0.895 nan 8.230 nan 0.000 0.767 409 G N -0.608 108.202 108.800 0.018 0.000 2.475 409 G HA2 0.853 4.812 3.960 -0.001 0.000 0.322 409 G HA3 0.853 4.812 3.960 -0.001 0.000 0.322 409 G C 0.010 174.932 174.900 0.038 0.000 1.044 409 G CA 1.348 46.463 45.100 0.026 0.000 1.047 409 G HN 2.624 nan 8.290 nan 0.000 0.436 410 S N 2.780 118.514 115.700 0.057 0.000 2.656 410 S HA 0.724 5.193 4.470 -0.001 0.000 0.265 410 S C -2.961 171.712 174.600 0.122 0.000 1.132 410 S CA -1.050 57.196 58.200 0.077 0.000 0.819 410 S CB 0.033 63.269 63.200 0.059 0.000 1.119 410 S HN 0.216 nan 8.310 nan 0.000 0.476 411 P HA 0.005 nan 4.420 nan 0.000 0.207 411 P C -0.394 177.011 177.300 0.175 0.000 0.945 411 P CA 1.088 64.351 63.100 0.271 0.000 1.033 411 P CB -0.292 31.568 31.700 0.267 0.000 1.023 412 E N 0.916 121.272 120.200 0.260 0.000 2.583 412 E HA 0.032 4.382 4.350 -0.001 0.000 0.213 412 E C 1.182 177.967 176.600 0.308 0.000 0.989 412 E CA -0.137 56.418 56.400 0.259 0.000 0.991 412 E CB -0.003 29.927 29.700 0.384 0.000 1.040 412 E HN 0.527 nan 8.360 nan 0.000 0.481 413 F N -0.443 119.646 119.950 0.232 0.000 2.202 413 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 413 F C 1.892 177.749 175.800 0.095 0.000 1.082 413 F CA 1.179 59.304 58.000 0.210 0.000 1.313 413 F CB -0.877 38.204 39.000 0.135 0.000 1.024 413 F HN -0.088 nan 8.300 nan 0.000 0.495 414 G N -0.591 107.780 108.800 -0.715 0.000 2.448 414 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 414 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 414 G C 1.307 175.918 174.900 -0.482 0.000 1.127 414 G CA 0.925 45.657 45.100 -0.614 0.000 0.766 414 G HN 0.529 nan 8.290 nan 0.000 0.552 415 Y N -1.366 118.654 120.300 -0.468 0.000 2.365 415 Y HA 0.106 4.655 4.550 -0.002 0.000 0.293 415 Y C 1.409 176.926 175.900 -0.639 0.000 1.119 415 Y CA 0.372 58.065 58.100 -0.679 0.000 1.203 415 Y CB 0.111 37.933 38.460 -1.063 0.000 1.026 415 Y HN 0.263 nan 8.280 nan 0.000 0.549 416 W N 1.829 123.247 121.300 0.197 0.000 2.987 416 W HA 0.323 4.983 4.660 -0.001 0.000 0.441 416 W C -0.019 176.619 176.519 0.198 0.000 0.853 416 W CA -0.662 56.794 57.345 0.184 0.000 2.222 416 W CB -0.568 28.963 29.460 0.119 0.000 1.139 416 W HN -0.163 nan 8.180 nan 0.000 0.819 417 I N -2.179 118.563 120.570 0.287 0.000 2.970 417 I HA 0.540 4.709 4.170 -0.001 0.000 0.310 417 I C 0.451 176.723 176.117 0.257 0.000 1.010 417 I CA -0.623 60.815 61.300 0.229 0.000 1.228 417 I CB 0.817 38.892 38.000 0.125 0.000 1.433 417 I HN -0.322 nan 8.210 nan 0.000 0.573 418 T N 2.568 117.240 114.554 0.197 0.000 3.005 418 T HA 0.141 4.490 4.350 -0.001 0.000 0.323 418 T C 1.103 175.884 174.700 0.136 0.000 1.131 418 T CA -0.452 61.762 62.100 0.189 0.000 0.977 418 T CB -0.027 68.929 68.868 0.146 0.000 1.055 418 T HN 0.847 nan 8.240 nan 0.000 0.562 419 C N 1.665 121.026 119.300 0.102 0.000 2.409 419 C HA 0.126 4.585 4.460 -0.001 0.000 0.284 419 C C 1.264 176.315 174.990 0.101 0.000 1.354 419 C CA -0.467 58.570 59.018 0.032 0.000 1.787 419 C CB -1.962 25.673 27.740 -0.175 0.000 1.900 419 C HN 0.924 nan 8.230 nan 0.000 0.520 420 C N -4.804 114.557 119.300 0.103 0.000 3.306 420 C HA 0.584 5.043 4.460 -0.001 0.000 0.335 420 C C -1.963 173.067 174.990 0.066 0.000 1.382 420 C CA -0.995 58.067 59.018 0.073 0.000 1.254 420 C CB 0.220 27.996 27.740 0.061 0.000 1.555 420 C HN 0.059 nan 8.230 nan 0.000 0.463 421 P HA -0.108 nan 4.420 nan 0.000 0.217 421 P C 1.212 178.540 177.300 0.046 0.000 1.148 421 P CA 2.926 66.048 63.100 0.036 0.000 0.834 421 P CB 0.005 31.715 31.700 0.016 0.000 0.783 422 T N -5.569 109.015 114.554 0.050 0.000 3.176 422 T HA 0.137 4.487 4.350 -0.001 0.000 0.263 422 T C 0.462 175.210 174.700 0.080 0.000 1.021 422 T CA -0.571 61.562 62.100 0.054 0.000 0.905 422 T CB -1.569 67.323 68.868 0.039 0.000 1.057 422 T HN 0.025 nan 8.240 nan 0.000 0.558 423 C N 2.339 121.704 119.300 0.109 0.000 2.517 423 C HA 0.097 4.557 4.460 -0.001 0.000 0.403 423 C C 1.409 176.482 174.990 0.139 0.000 1.467 423 C CA 0.412 59.528 59.018 0.163 0.000 1.542 423 C CB -1.241 26.625 27.740 0.210 0.000 2.482 423 C HN 0.630 nan 8.230 nan 0.000 0.610 424 D N 2.673 123.151 120.400 0.130 0.000 2.379 424 D HA 0.144 4.783 4.640 -0.001 0.000 0.208 424 D C 0.336 176.706 176.300 0.116 0.000 1.065 424 D CA 0.338 54.395 54.000 0.095 0.000 0.848 424 D CB 0.402 41.233 40.800 0.051 0.000 0.949 424 D HN 0.468 nan 8.370 nan 0.000 0.509 425 V N 1.528 121.513 119.914 0.119 0.000 2.488 425 V HA 0.273 4.392 4.120 -0.001 0.000 0.277 425 V C -0.127 176.100 176.094 0.222 0.000 1.046 425 V CA -0.203 62.166 62.300 0.115 0.000 0.986 425 V CB 1.406 32.999 31.823 -0.383 0.000 0.989 425 V HN 0.034 nan 8.190 nan 0.000 0.475 426 D N 3.226 123.814 120.400 0.313 0.000 2.863 426 D HA 0.242 4.882 4.640 -0.001 0.000 0.245 426 D C 0.529 176.960 176.300 0.218 0.000 1.211 426 D CA -0.687 53.472 54.000 0.264 0.000 0.888 426 D CB 1.896 42.789 40.800 0.155 0.000 1.483 426 D HN 0.376 nan 8.370 nan 0.000 0.533 427 I N 3.723 124.312 120.570 0.031 0.000 2.399 427 I HA -0.215 3.954 4.170 -0.001 0.000 0.254 427 I C 0.875 176.794 176.117 -0.330 0.000 1.146 427 I CA 1.564 62.502 61.300 -0.603 0.000 1.412 427 I CB 0.024 37.612 38.000 -0.688 0.000 1.076 427 I HN 0.325 nan 8.210 nan 0.000 0.432 428 N N -0.371 118.262 118.700 -0.112 0.000 2.398 428 N HA 0.009 4.749 4.740 -0.001 0.000 0.188 428 N C 1.289 176.794 175.510 -0.007 0.000 1.122 428 N CA 1.269 54.280 53.050 -0.065 0.000 0.866 428 N CB 0.170 38.636 38.487 -0.035 0.000 0.970 428 N HN 0.660 nan 8.380 nan 0.000 0.462 429 T N -5.364 109.221 114.554 0.051 0.000 3.092 429 T HA 0.036 4.386 4.350 -0.001 0.000 0.273 429 T C 0.051 174.825 174.700 0.122 0.000 0.898 429 T CA -0.572 61.568 62.100 0.067 0.000 0.868 429 T CB -0.245 68.654 68.868 0.053 0.000 1.228 429 T HN 0.133 nan 8.240 nan 0.000 0.555 430 W N 3.970 125.291 121.300 0.035 0.000 2.257 430 W HA 0.413 5.072 4.660 -0.001 0.000 0.337 430 W C -0.219 176.352 176.519 0.087 0.000 1.321 430 W CA 0.521 57.929 57.345 0.106 0.000 1.267 430 W CB 0.629 30.267 29.460 0.296 0.000 1.187 430 W HN 0.348 nan 8.180 nan 0.000 0.565 431 V N 4.433 123.767 119.914 -0.967 0.000 3.078 431 V HA 0.654 4.773 4.120 -0.001 0.000 0.311 431 V C -2.354 172.705 176.094 -1.725 0.000 1.138 431 V CA -2.850 58.856 62.300 -0.990 0.000 1.007 431 V CB 1.570 33.131 31.823 -0.436 0.000 1.045 431 V HN 0.557 nan 8.190 nan 0.000 0.432 432 P HA 0.198 nan 4.420 nan 0.000 0.271 432 P C -0.569 176.583 177.300 -0.247 0.000 1.218 432 P CA 0.343 63.086 63.100 -0.595 0.000 0.780 432 P CB 1.237 32.846 31.700 -0.151 0.000 0.901 433 F N 1.850 121.670 119.950 -0.217 0.000 2.268 433 F HA 0.281 4.808 4.527 -0.001 0.000 0.262 433 F C 0.362 176.042 175.800 -0.201 0.000 0.910 433 F CA 0.044 57.885 58.000 -0.266 0.000 1.142 433 F CB -0.357 38.406 39.000 -0.394 0.000 1.229 433 F HN 0.085 nan 8.300 nan 0.000 0.781 434 Y N 1.997 122.243 120.300 -0.090 0.000 2.379 434 Y HA 0.149 4.699 4.550 -0.000 0.000 0.337 434 Y C 2.160 177.990 175.900 -0.116 0.000 1.238 434 Y CA 0.554 58.541 58.100 -0.187 0.000 1.405 434 Y CB 0.626 39.098 38.460 0.020 0.000 1.310 434 Y HN 0.208 nan 8.280 nan 0.000 0.569 435 S N -1.282 114.438 115.700 0.033 0.000 2.469 435 S HA -0.183 4.286 4.470 -0.001 0.000 0.238 435 S C 1.512 176.144 174.600 0.054 0.000 0.998 435 S CA 1.337 59.542 58.200 0.008 0.000 0.957 435 S CB -0.910 62.281 63.200 -0.014 0.000 0.764 435 S HN 0.878 nan 8.310 nan 0.000 0.514 436 T N -1.202 113.410 114.554 0.096 0.000 3.129 436 T HA 0.254 4.604 4.350 -0.001 0.000 0.251 436 T C 0.283 175.054 174.700 0.119 0.000 1.117 436 T CA -0.294 61.855 62.100 0.081 0.000 1.034 436 T CB -0.285 68.612 68.868 0.049 0.000 0.968 436 T HN 0.521 nan 8.240 nan 0.000 0.526 437 E N 0.122 120.436 120.200 0.191 0.000 2.248 437 E HA 0.641 4.990 4.350 -0.001 0.000 0.272 437 E C 0.070 176.813 176.600 0.239 0.000 1.008 437 E CA -0.559 56.004 56.400 0.271 0.000 0.856 437 E CB 2.090 32.087 29.700 0.495 0.000 1.120 437 E HN 0.159 nan 8.360 nan 0.000 0.397 438 L N 0.866 122.256 121.223 0.280 0.000 2.865 438 L HA 0.169 4.508 4.340 -0.001 0.000 0.167 438 L C 0.913 178.007 176.870 0.374 0.000 1.135 438 L CA -0.047 54.929 54.840 0.227 0.000 0.895 438 L CB 0.329 42.459 42.059 0.119 0.000 1.643 438 L HN 0.405 nan 8.230 nan 0.000 0.518 439 N N -0.042 118.828 118.700 0.285 0.000 2.159 439 N HA 0.204 4.944 4.740 -0.001 0.000 0.217 439 N C -0.585 174.912 175.510 -0.023 0.000 1.223 439 N CA 0.155 53.391 53.050 0.310 0.000 0.896 439 N CB 1.531 40.107 38.487 0.149 0.000 1.064 439 N HN 0.207 nan 8.380 nan 0.000 0.518 440 K N 1.182 121.370 120.400 -0.352 0.000 2.464 440 K HA 0.405 4.724 4.320 -0.001 0.000 0.253 440 K C -2.800 173.271 176.600 -0.881 0.000 0.933 440 K CA -1.610 54.145 56.287 -0.886 0.000 0.801 440 K CB 2.978 34.886 32.500 -0.985 0.000 1.271 440 K HN -0.149 nan 8.250 nan 0.000 0.430 441 P HA 0.077 nan 4.420 nan 0.000 0.276 441 P C -0.878 176.432 177.300 0.017 0.000 1.230 441 P CA -0.322 62.547 63.100 -0.386 0.000 0.776 441 P CB 1.074 32.396 31.700 -0.631 0.000 0.888 442 A N 4.812 127.749 122.820 0.196 0.000 2.462 442 A HA 0.454 4.773 4.320 -0.001 0.000 0.243 442 A C 0.366 178.014 177.584 0.107 0.000 1.076 442 A CA 0.107 52.210 52.037 0.110 0.000 0.773 442 A CB -0.311 18.678 19.000 -0.018 0.000 1.010 442 A HN 0.572 nan 8.150 nan 0.000 0.493 443 M N 1.338 120.977 119.600 0.065 0.000 2.619 443 M HA 0.577 5.057 4.480 -0.001 0.000 0.297 443 M C -1.043 175.355 176.300 0.163 0.000 1.229 443 M CA -0.195 55.167 55.300 0.104 0.000 0.860 443 M CB 2.207 34.828 32.600 0.034 0.000 1.741 443 M HN 0.541 nan 8.290 nan 0.000 0.462 444 I N 0.611 121.249 120.570 0.114 0.000 2.608 444 I HA 0.328 4.497 4.170 -0.001 0.000 0.295 444 I C -1.465 174.527 176.117 -0.210 0.000 1.049 444 I CA -0.889 60.355 61.300 -0.094 0.000 1.063 444 I CB 2.196 39.905 38.000 -0.485 0.000 1.248 444 I HN 0.555 nan 8.210 nan 0.000 0.424 445 Y N 5.927 125.808 120.300 -0.699 0.000 2.365 445 Y HA 0.332 4.882 4.550 0.001 0.000 0.340 445 Y C -0.069 175.530 175.900 -0.502 0.000 1.016 445 Y CA -0.643 56.795 58.100 -1.103 0.000 1.196 445 Y CB 1.008 38.605 38.460 -1.438 0.000 1.167 445 Y HN 0.650 nan 8.280 nan 0.000 0.509 446 C N 5.440 124.173 119.300 -0.945 0.000 2.307 446 C HA 0.392 4.852 4.460 -0.001 0.000 0.340 446 C C 0.996 175.421 174.990 -0.942 0.000 1.275 446 C CA -0.304 58.308 59.018 -0.676 0.000 1.811 446 C CB -0.278 27.161 27.740 -0.502 0.000 2.372 446 C HN 0.993 nan 8.230 nan 0.000 0.531 447 S N 2.579 117.780 115.700 -0.833 0.000 2.701 447 S HA -0.001 4.468 4.470 -0.001 0.000 0.220 447 S C 0.291 174.755 174.600 -0.227 0.000 0.954 447 S CA 0.119 57.932 58.200 -0.645 0.000 0.936 447 S CB -0.851 61.950 63.200 -0.666 0.000 0.777 447 S HN 0.917 nan 8.310 nan 0.000 0.518 448 H N 1.770 120.753 119.070 -0.144 0.000 2.929 448 H HA 0.429 4.984 4.556 -0.001 0.000 0.317 448 H C 1.297 176.559 175.328 -0.110 0.000 1.031 448 H CA 1.017 57.057 56.048 -0.014 0.000 1.466 448 H CB -0.300 29.350 29.762 -0.187 0.000 1.482 448 H HN 0.256 nan 8.280 nan 0.000 0.561 449 G N 4.792 113.280 108.800 -0.519 0.000 2.634 449 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.309 449 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.309 449 G C 0.770 175.573 174.900 -0.161 0.000 1.265 449 G CA 0.558 45.430 45.100 -0.379 0.000 0.998 449 G HN 0.712 nan 8.290 nan 0.000 0.551 450 D N 2.922 123.262 120.400 -0.101 0.000 2.363 450 D HA 0.401 5.041 4.640 -0.001 0.000 0.226 450 D C 1.470 177.794 176.300 0.041 0.000 1.020 450 D CA 2.019 56.012 54.000 -0.011 0.000 0.892 450 D CB -0.471 40.336 40.800 0.011 0.000 0.900 450 D HN 1.730 nan 8.370 nan 0.000 0.531 451 G N 1.014 109.789 108.800 -0.042 0.000 2.716 451 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.686 451 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.686 451 G C -0.580 174.335 174.900 0.024 0.000 1.337 451 G CA -0.298 44.690 45.100 -0.187 0.000 0.829 451 G HN 0.606 nan 8.290 nan 0.000 0.599 452 H N -2.516 116.339 119.070 -0.357 0.000 2.981 452 H HA 0.704 5.260 4.556 -0.001 0.000 0.327 452 H C -1.306 173.900 175.328 -0.204 0.000 1.342 452 H CA -1.589 54.408 56.048 -0.085 0.000 1.123 452 H CB 0.725 30.505 29.762 0.030 0.000 1.851 452 H HN 0.734 nan 8.280 nan 0.000 0.531 453 W N 1.884 123.124 121.300 -0.099 0.000 2.551 453 W HA 0.547 5.205 4.660 -0.003 0.000 0.330 453 W C -0.675 175.676 176.519 -0.281 0.000 1.063 453 W CA -0.652 56.572 57.345 -0.202 0.000 1.222 453 W CB 2.133 31.490 29.460 -0.172 0.000 1.349 453 W HN 0.629 nan 8.180 nan 0.000 0.536 454 V N -0.922 118.952 119.914 -0.066 0.000 2.914 454 V HA 0.524 4.644 4.120 -0.001 0.000 0.314 454 V C -0.656 175.401 176.094 -0.062 0.000 1.084 454 V CA -1.565 60.672 62.300 -0.105 0.000 0.963 454 V CB 1.352 33.149 31.823 -0.043 0.000 1.025 454 V HN 0.582 nan 8.190 nan 0.000 0.432 455 H N 2.131 121.242 119.070 0.067 0.000 2.848 455 H HA 0.527 5.082 4.556 -0.001 0.000 0.317 455 H C 1.363 176.749 175.328 0.097 0.000 1.046 455 H CA 0.276 56.368 56.048 0.073 0.000 1.470 455 H CB 1.863 31.681 29.762 0.093 0.000 1.483 455 H HN 1.008 nan 8.280 nan 0.000 0.548 456 A N 3.336 126.282 122.820 0.210 0.000 1.917 456 A HA -0.290 4.029 4.320 -0.001 0.000 0.219 456 A C 2.199 179.970 177.584 0.312 0.000 1.182 456 A CA 1.897 54.018 52.037 0.140 0.000 0.633 456 A CB -0.513 18.444 19.000 -0.072 0.000 0.819 456 A HN 0.888 nan 8.150 nan 0.000 0.448 457 Q N -0.926 119.145 119.800 0.452 0.000 2.096 457 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 457 Q C 2.066 178.166 176.000 0.166 0.000 0.982 457 Q CA 1.995 57.984 55.803 0.310 0.000 0.850 457 Q CB -0.357 28.514 28.738 0.222 0.000 0.901 457 Q HN 0.738 nan 8.270 nan 0.000 0.422 458 C N 0.170 119.591 119.300 0.202 0.000 2.432 458 C HA -0.014 4.446 4.460 -0.001 0.000 0.282 458 C C 2.108 177.176 174.990 0.131 0.000 1.388 458 C CA 0.196 59.309 59.018 0.159 0.000 1.777 458 C CB -0.588 27.283 27.740 0.218 0.000 1.882 458 C HN 0.562 nan 8.230 nan 0.000 0.520 459 M N 0.238 119.929 119.600 0.151 0.000 2.561 459 M HA 0.063 4.543 4.480 -0.001 0.000 0.238 459 M C 0.331 176.708 176.300 0.127 0.000 1.131 459 M CA 0.895 56.281 55.300 0.143 0.000 1.046 459 M CB -1.088 31.622 32.600 0.183 0.000 1.532 459 M HN 0.294 nan 8.290 nan 0.000 0.497 460 D N 1.213 121.683 120.400 0.116 0.000 2.870 460 D HA -0.163 4.477 4.640 -0.001 0.000 0.228 460 D C -0.391 175.988 176.300 0.132 0.000 1.147 460 D CA 0.543 54.599 54.000 0.093 0.000 0.757 460 D CB -1.545 39.292 40.800 0.062 0.000 1.091 460 D HN 0.354 nan 8.370 nan 0.000 0.429 461 L N 0.884 122.221 121.223 0.190 0.000 2.305 461 L HA 0.229 4.569 4.340 -0.001 0.000 0.281 461 L C 1.316 178.371 176.870 0.310 0.000 1.085 461 L CA -0.251 54.709 54.840 0.200 0.000 0.813 461 L CB 0.832 42.976 42.059 0.141 0.000 1.157 461 L HN -0.130 nan 8.230 nan 0.000 0.436 462 E N 1.666 122.002 120.200 0.227 0.000 2.374 462 E HA -0.025 4.324 4.350 -0.001 0.000 0.260 462 E C 0.615 177.381 176.600 0.276 0.000 1.101 462 E CA -0.271 56.284 56.400 0.258 0.000 0.907 462 E CB 1.162 30.944 29.700 0.137 0.000 1.014 462 E HN 0.584 nan 8.360 nan 0.000 0.427 463 E N 2.205 122.586 120.200 0.302 0.000 2.070 463 E HA -0.302 4.047 4.350 -0.001 0.000 0.197 463 E C 2.051 178.641 176.600 -0.016 0.000 1.004 463 E CA 1.960 58.496 56.400 0.226 0.000 0.805 463 E CB 0.027 29.823 29.700 0.160 0.000 0.744 463 E HN 0.530 nan 8.360 nan 0.000 0.451 464 R N -0.270 120.178 120.500 -0.086 0.000 2.105 464 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 464 R C 2.080 178.036 176.300 -0.573 0.000 1.135 464 R CA 1.915 57.831 56.100 -0.306 0.000 0.967 464 R CB -0.849 29.308 30.300 -0.238 0.000 0.861 464 R HN 0.066 nan 8.270 nan 0.000 0.442 465 T N 2.026 116.418 114.554 -0.271 0.000 2.777 465 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 465 T C 1.830 176.451 174.700 -0.131 0.000 1.040 465 T CA 1.134 63.132 62.100 -0.171 0.000 1.141 465 T CB -0.187 68.677 68.868 -0.006 0.000 0.868 465 T HN 0.194 nan 8.240 nan 0.000 0.444 466 L N 0.860 122.002 121.223 -0.135 0.000 2.017 466 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 466 L C 2.231 179.011 176.870 -0.150 0.000 1.073 466 L CA 1.499 56.225 54.840 -0.190 0.000 0.745 466 L CB -0.386 41.461 42.059 -0.352 0.000 0.894 466 L HN 0.204 nan 8.230 nan 0.000 0.432 467 I N -0.424 120.061 120.570 -0.143 0.000 2.226 467 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 467 I C 2.595 178.749 176.117 0.062 0.000 1.100 467 I CA 1.275 62.540 61.300 -0.058 0.000 1.374 467 I CB -1.759 36.212 38.000 -0.049 0.000 1.057 467 I HN 0.364 nan 8.210 nan 0.000 0.413 468 H N 0.758 119.817 119.070 -0.018 0.000 2.353 468 H HA -0.057 4.498 4.556 -0.002 0.000 0.300 468 H C 2.432 177.751 175.328 -0.015 0.000 1.090 468 H CA 1.067 57.111 56.048 -0.007 0.000 1.327 468 H CB -0.613 29.154 29.762 0.009 0.000 1.383 468 H HN 0.256 nan 8.280 nan 0.000 0.508 469 L N 0.445 121.721 121.223 0.087 0.000 2.046 469 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 469 L C 2.583 179.447 176.870 -0.010 0.000 1.077 469 L CA 1.597 56.444 54.840 0.011 0.000 0.747 469 L CB -0.495 41.506 42.059 -0.097 0.000 0.896 469 L HN 0.333 nan 8.230 nan 0.000 0.432 470 S N -0.757 114.931 115.700 -0.020 0.000 2.423 470 S HA -0.170 4.299 4.470 -0.001 0.000 0.231 470 S C 1.593 176.197 174.600 0.008 0.000 1.014 470 S CA 1.105 59.296 58.200 -0.015 0.000 0.965 470 S CB -0.274 62.911 63.200 -0.025 0.000 0.785 470 S HN 0.531 nan 8.310 nan 0.000 0.495 471 E N 1.171 121.387 120.200 0.027 0.000 2.340 471 E HA 0.220 4.569 4.350 -0.001 0.000 0.194 471 E C 1.242 177.852 176.600 0.017 0.000 0.996 471 E CA 0.197 56.612 56.400 0.025 0.000 0.869 471 E CB -0.104 29.619 29.700 0.039 0.000 0.835 471 E HN 0.622 nan 8.360 nan 0.000 0.493 472 G N 0.883 109.696 108.800 0.022 0.000 2.562 472 G HA2 0.145 4.105 3.960 -0.001 0.000 0.275 472 G HA3 0.145 4.105 3.960 -0.001 0.000 0.275 472 G C 0.577 175.485 174.900 0.013 0.000 1.196 472 G CA -0.099 45.011 45.100 0.017 0.000 0.908 472 G HN 0.153 nan 8.290 nan 0.000 0.524 473 S N -0.828 114.880 115.700 0.013 0.000 2.559 473 S HA 0.166 4.635 4.470 -0.001 0.000 0.226 473 S C 0.619 175.229 174.600 0.016 0.000 1.000 473 S CA -0.542 57.664 58.200 0.010 0.000 0.948 473 S CB -0.051 63.153 63.200 0.007 0.000 0.870 473 S HN 0.453 nan 8.310 nan 0.000 0.497 474 N N 2.264 120.979 118.700 0.026 0.000 2.467 474 N HA 0.209 4.949 4.740 -0.001 0.000 0.262 474 N C -0.570 174.959 175.510 0.032 0.000 1.234 474 N CA 0.060 53.132 53.050 0.037 0.000 0.952 474 N CB 0.690 39.209 38.487 0.053 0.000 1.158 474 N HN 0.363 nan 8.380 nan 0.000 0.463 475 K N 1.423 121.835 120.400 0.021 0.000 2.270 475 K HA 0.056 4.375 4.320 -0.001 0.000 0.276 475 K C -0.642 175.912 176.600 -0.076 0.000 1.023 475 K CA -0.048 56.200 56.287 -0.066 0.000 0.955 475 K CB 0.760 33.190 32.500 -0.116 0.000 0.975 475 K HN 0.459 nan 8.250 nan 0.000 0.471 476 Y N 2.157 122.255 120.300 -0.337 0.000 2.409 476 Y HA 0.310 4.859 4.550 -0.001 0.000 0.339 476 Y C -1.472 174.120 175.900 -0.513 0.000 1.033 476 Y CA -0.838 57.096 58.100 -0.277 0.000 1.094 476 Y CB 0.963 39.309 38.460 -0.191 0.000 1.210 476 Y HN 0.441 nan 8.280 nan 0.000 0.456 477 Y N 5.233 125.007 120.300 -0.877 0.000 2.331 477 Y HA 0.394 4.944 4.550 -0.000 0.000 0.334 477 Y C 0.377 175.673 175.900 -1.007 0.000 0.960 477 Y CA -1.115 56.595 58.100 -0.650 0.000 1.130 477 Y CB 0.925 39.210 38.460 -0.292 0.000 1.164 477 Y HN 0.953 nan 8.280 nan 0.000 0.458 478 C N 1.083 120.093 119.300 -0.483 0.000 2.705 478 C HA 0.101 4.560 4.460 -0.001 0.000 0.382 478 C C 1.671 176.558 174.990 -0.172 0.000 1.322 478 C CA -0.374 58.497 59.018 -0.244 0.000 2.290 478 C CB 0.031 27.760 27.740 -0.019 0.000 2.650 478 C HN 1.055 nan 8.230 nan 0.000 0.695 479 N N 0.141 118.795 118.700 -0.077 0.000 2.258 479 N HA -0.173 4.567 4.740 -0.001 0.000 0.187 479 N C 1.649 177.078 175.510 -0.134 0.000 1.012 479 N CA 1.864 54.871 53.050 -0.071 0.000 0.870 479 N CB -0.139 38.340 38.487 -0.013 0.000 0.977 479 N HN 0.788 nan 8.380 nan 0.000 0.434 480 E N -0.686 119.363 120.200 -0.251 0.000 2.299 480 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 480 E C 0.746 177.078 176.600 -0.445 0.000 0.998 480 E CA 0.711 56.872 56.400 -0.400 0.000 0.851 480 E CB 0.212 29.533 29.700 -0.630 0.000 0.795 480 E HN 0.629 nan 8.360 nan 0.000 0.492 481 H N -1.926 117.051 119.070 -0.157 0.000 3.241 481 H HA 0.104 4.659 4.556 -0.001 0.000 0.260 481 H C 1.749 176.992 175.328 -0.142 0.000 1.084 481 H CA -0.133 55.774 56.048 -0.235 0.000 1.203 481 H CB 0.887 30.424 29.762 -0.375 0.000 1.524 481 H HN -0.067 nan 8.280 nan 0.000 0.521 482 V N 1.166 121.066 119.914 -0.024 0.000 2.490 482 V HA -0.246 3.874 4.120 -0.001 0.000 0.250 482 V C 2.256 178.272 176.094 -0.130 0.000 1.061 482 V CA 1.914 64.161 62.300 -0.088 0.000 1.064 482 V CB -0.068 31.703 31.823 -0.085 0.000 0.670 482 V HN 0.478 nan 8.190 nan 0.000 0.461 483 Q N -0.271 119.476 119.800 -0.088 0.000 2.119 483 Q HA -0.145 4.194 4.340 -0.001 0.000 0.201 483 Q C 2.168 178.116 176.000 -0.087 0.000 0.972 483 Q CA 2.245 58.002 55.803 -0.078 0.000 0.847 483 Q CB -0.172 28.534 28.738 -0.054 0.000 0.903 483 Q HN 0.746 nan 8.270 nan 0.000 0.433 484 I N 0.570 121.094 120.570 -0.077 0.000 2.315 484 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 484 I C 2.336 178.373 176.117 -0.133 0.000 1.117 484 I CA 0.994 62.257 61.300 -0.062 0.000 1.404 484 I CB -0.362 37.641 38.000 0.005 0.000 1.071 484 I HN 0.115 nan 8.210 nan 0.000 0.419 485 A N 0.351 123.013 122.820 -0.264 0.000 2.014 485 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 485 A C 2.239 179.626 177.584 -0.329 0.000 1.163 485 A CA 1.093 52.837 52.037 -0.490 0.000 0.652 485 A CB -0.230 18.009 19.000 -1.269 0.000 0.808 485 A HN 0.232 nan 8.150 nan 0.000 0.449 486 R N -0.367 120.001 120.500 -0.220 0.000 2.254 486 R HA 0.310 4.649 4.340 -0.001 0.000 0.195 486 R C 1.181 177.426 176.300 -0.093 0.000 0.957 486 R CA 0.673 56.691 56.100 -0.137 0.000 1.024 486 R CB -0.933 29.306 30.300 -0.102 0.000 0.952 486 R HN 0.478 nan 8.270 nan 0.000 0.484 487 A N 0.000 122.767 122.820 -0.089 0.000 2.254 487 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 487 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 487 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486