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 2b2y_1_C DATA FIRST_RESID 11 DATA SEQUENCE EEFETIERFM DCRIGRKGAT GATTTIYAVE ADGDPNAGFE KNKEPGEIQY DATA SEQUENCE LIKWKGWSHI HNTWETEETL KQQNVRGMKK LDNYKK 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.663 176.600 0.105 0.000 1.382 11 E CA 0.000 56.462 56.400 0.104 0.000 0.976 11 E CB 0.000 29.831 29.700 0.219 0.000 0.812 12 E N 0.532 120.827 120.200 0.159 0.000 3.105 12 E HA 0.310 4.660 4.350 -0.001 0.000 0.219 12 E C -0.900 175.833 176.600 0.222 0.000 1.064 12 E CA -0.656 55.827 56.400 0.138 0.000 1.342 12 E CB -0.176 29.574 29.700 0.082 0.000 1.295 12 E HN 0.383 nan 8.360 nan 0.000 0.438 13 F N 2.835 122.793 119.950 0.014 0.000 2.350 13 F HA -0.177 4.349 4.527 -0.000 0.000 0.420 13 F C 1.387 177.212 175.800 0.041 0.000 0.939 13 F CA 0.649 58.664 58.000 0.024 0.000 1.066 13 F CB -0.036 38.984 39.000 0.035 0.000 0.876 13 F HN 0.098 nan 8.300 nan 0.000 0.515 14 E N 2.129 122.358 120.200 0.049 0.000 2.408 14 E HA 0.161 4.510 4.350 -0.001 0.000 0.259 14 E C -0.054 176.661 176.600 0.192 0.000 1.110 14 E CA 0.183 56.617 56.400 0.056 0.000 0.929 14 E CB 0.701 30.286 29.700 -0.192 0.000 0.971 14 E HN 0.429 nan 8.360 nan 0.000 0.438 15 T N 2.104 116.854 114.554 0.328 0.000 2.881 15 T HA 0.292 4.642 4.350 -0.001 0.000 0.291 15 T C -0.055 174.838 174.700 0.321 0.000 0.990 15 T CA -0.647 61.633 62.100 0.300 0.000 0.976 15 T CB 0.749 69.738 68.868 0.202 0.000 0.970 15 T HN 0.334 nan 8.240 nan 0.000 0.438 16 I N 2.792 123.429 120.570 0.112 0.000 2.517 16 I HA 0.242 4.411 4.170 -0.001 0.000 0.285 16 I C 1.192 177.214 176.117 -0.158 0.000 1.106 16 I CA 0.213 61.358 61.300 -0.257 0.000 1.402 16 I CB 0.516 38.281 38.000 -0.392 0.000 1.399 16 I HN 0.823 nan 8.210 nan 0.000 0.535 17 E N 7.238 127.310 120.200 -0.213 0.000 2.099 17 E HA 0.101 4.451 4.350 -0.001 0.000 0.191 17 E C 0.450 176.970 176.600 -0.134 0.000 0.962 17 E CA 0.040 56.373 56.400 -0.112 0.000 0.826 17 E CB 0.401 30.061 29.700 -0.067 0.000 0.788 17 E HN 0.710 nan 8.360 nan 0.000 0.461 18 R N -0.618 119.728 120.500 -0.258 0.000 2.643 18 R HA 0.248 4.588 4.340 -0.001 0.000 0.269 18 R C -1.807 174.262 176.300 -0.385 0.000 1.037 18 R CA -0.581 55.403 56.100 -0.193 0.000 0.894 18 R CB 0.997 31.232 30.300 -0.109 0.000 1.238 18 R HN -0.047 nan 8.270 nan 0.000 0.459 19 F N 4.173 123.880 119.950 -0.405 0.000 2.411 19 F HA 0.239 4.765 4.527 -0.001 0.000 0.355 19 F C 1.383 176.908 175.800 -0.460 0.000 1.117 19 F CA -0.408 57.237 58.000 -0.591 0.000 1.139 19 F CB 1.409 39.768 39.000 -1.069 0.000 1.120 19 F HN 0.389 nan 8.300 nan 0.000 0.493 20 M N 0.722 120.138 119.600 -0.306 0.000 2.545 20 M HA 0.139 4.618 4.480 -0.001 0.000 0.264 20 M C 0.068 176.316 176.300 -0.086 0.000 1.155 20 M CA 0.931 56.124 55.300 -0.179 0.000 1.162 20 M CB -0.248 32.217 32.600 -0.225 0.000 1.330 20 M HN 0.450 nan 8.290 nan 0.000 0.479 21 D N -1.898 118.441 120.400 -0.101 0.000 2.713 21 D HA 0.317 4.957 4.640 -0.001 0.000 0.306 21 D C -1.746 174.735 176.300 0.302 0.000 1.299 21 D CA -0.253 53.814 54.000 0.111 0.000 0.823 21 D CB 3.081 43.935 40.800 0.090 0.000 1.353 21 D HN 0.132 nan 8.370 nan 0.000 0.447 22 C N 0.706 120.293 119.300 0.479 0.000 3.086 22 C HA 0.933 5.392 4.460 -0.001 0.000 0.311 22 C C -1.566 173.634 174.990 0.350 0.000 1.260 22 C CA -0.266 59.060 59.018 0.513 0.000 1.426 22 C CB 1.375 29.441 27.740 0.543 0.000 1.826 22 C HN 0.816 nan 8.230 nan 0.000 0.474 23 R N 2.568 123.149 120.500 0.136 0.000 2.728 23 R HA 0.668 5.007 4.340 -0.001 0.000 0.274 23 R C -1.978 174.219 176.300 -0.171 0.000 1.032 23 R CA -0.681 55.375 56.100 -0.073 0.000 0.866 23 R CB 0.456 30.563 30.300 -0.322 0.000 1.263 23 R HN 0.588 nan 8.270 nan 0.000 0.475 24 I N 0.328 120.816 120.570 -0.137 0.000 2.304 24 I HA 0.769 4.938 4.170 -0.001 0.000 0.291 24 I C 0.267 176.173 176.117 -0.351 0.000 1.018 24 I CA -0.248 60.975 61.300 -0.127 0.000 1.260 24 I CB 1.353 39.387 38.000 0.056 0.000 1.390 24 I HN 0.794 nan 8.210 nan 0.000 0.475 25 G N 4.264 112.671 108.800 -0.654 0.000 2.730 25 G HA2 0.567 4.527 3.960 -0.001 0.000 0.289 25 G HA3 0.567 4.527 3.960 -0.001 0.000 0.289 25 G C -1.155 172.894 174.900 -1.418 0.000 1.341 25 G CA -1.436 42.903 45.100 -1.268 0.000 0.932 25 G HN 0.778 nan 8.290 nan 0.000 0.481 26 R N 0.681 120.277 120.500 -1.507 0.000 2.502 26 R HA 0.069 4.408 4.340 -0.001 0.000 0.292 26 R C 0.330 176.451 176.300 -0.299 0.000 0.998 26 R CA -0.017 55.740 56.100 -0.571 0.000 1.056 26 R CB 0.274 30.461 30.300 -0.188 0.000 0.939 26 R HN 0.414 nan 8.270 nan 0.000 0.411 27 K N 3.059 123.381 120.400 -0.129 0.000 2.472 27 K HA -0.010 4.309 4.320 -0.001 0.000 0.280 27 K C 0.606 177.166 176.600 -0.067 0.000 1.028 27 K CA 1.341 57.579 56.287 -0.081 0.000 1.045 27 K CB 0.332 32.820 32.500 -0.021 0.000 0.902 27 K HN 0.907 nan 8.250 nan 0.000 0.478 28 G N 2.271 111.032 108.800 -0.065 0.000 2.213 28 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.226 28 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.226 28 G C 0.217 175.083 174.900 -0.057 0.000 0.992 28 G CA -0.007 45.066 45.100 -0.045 0.000 0.632 28 G HN 0.764 nan 8.290 nan 0.000 0.511 29 A N 1.260 124.018 122.820 -0.103 0.000 3.135 29 A HA 0.662 4.982 4.320 -0.001 0.000 0.253 29 A C 0.899 178.440 177.584 -0.072 0.000 1.638 29 A CA 1.449 53.417 52.037 -0.115 0.000 1.295 29 A CB -0.786 18.087 19.000 -0.211 0.000 1.106 29 A HN 1.712 nan 8.150 nan 0.000 0.648 30 T N -3.505 111.043 114.554 -0.011 0.000 2.865 30 T HA 0.830 5.179 4.350 -0.001 0.000 0.294 30 T C 0.324 175.053 174.700 0.049 0.000 1.119 30 T CA -0.013 62.123 62.100 0.059 0.000 1.007 30 T CB 1.375 70.280 68.868 0.061 0.000 1.225 30 T HN 2.087 nan 8.240 nan 0.000 0.515 31 G N 0.280 109.124 108.800 0.073 0.000 2.615 31 G HA2 0.257 4.217 3.960 -0.001 0.000 0.218 31 G HA3 0.257 4.217 3.960 -0.001 0.000 0.218 31 G C 0.999 175.894 174.900 -0.009 0.000 1.339 31 G CA 0.346 45.462 45.100 0.026 0.000 0.884 31 G HN 1.806 nan 8.290 nan 0.000 0.559 32 A N -1.216 121.572 122.820 -0.054 0.000 1.958 32 A HA -0.029 4.291 4.320 -0.001 0.000 0.221 32 A C 2.765 180.297 177.584 -0.086 0.000 1.178 32 A CA 3.938 55.924 52.037 -0.084 0.000 0.642 32 A CB -1.403 17.551 19.000 -0.077 0.000 0.816 32 A HN 2.552 nan 8.150 nan 0.000 0.453 33 T N -2.501 112.023 114.554 -0.051 0.000 3.077 33 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 33 T C 1.359 176.032 174.700 -0.046 0.000 1.146 33 T CA 1.844 63.916 62.100 -0.047 0.000 1.091 33 T CB -0.950 67.902 68.868 -0.028 0.000 0.892 33 T HN 0.669 nan 8.240 nan 0.000 0.533 34 T N -0.407 114.132 114.554 -0.025 0.000 3.086 34 T HA 0.154 4.504 4.350 -0.001 0.000 0.250 34 T C 1.036 175.717 174.700 -0.032 0.000 1.074 34 T CA 0.143 62.267 62.100 0.040 0.000 0.988 34 T CB -0.628 68.369 68.868 0.214 0.000 0.988 34 T HN 0.633 nan 8.240 nan 0.000 0.530 35 T N 0.538 114.967 114.554 -0.209 0.000 2.791 35 T HA 0.187 4.537 4.350 -0.001 0.000 0.323 35 T C 1.289 175.773 174.700 -0.360 0.000 1.082 35 T CA -0.755 61.089 62.100 -0.427 0.000 1.084 35 T CB 0.361 68.593 68.868 -1.060 0.000 0.992 35 T HN -0.023 nan 8.240 nan 0.000 0.547 36 I N 1.742 122.126 120.570 -0.309 0.000 2.394 36 I HA -0.056 4.114 4.170 -0.001 0.000 0.251 36 I C 1.974 178.041 176.117 -0.084 0.000 1.136 36 I CA 1.276 62.504 61.300 -0.120 0.000 1.425 36 I CB -0.907 37.079 38.000 -0.023 0.000 1.079 36 I HN 0.915 nan 8.210 nan 0.000 0.425 37 Y N 0.067 120.344 120.300 -0.038 0.000 2.286 37 Y HA 0.232 4.782 4.550 -0.001 0.000 0.293 37 Y C 2.468 178.358 175.900 -0.017 0.000 1.124 37 Y CA 0.896 58.976 58.100 -0.033 0.000 1.178 37 Y CB -1.436 36.992 38.460 -0.054 0.000 1.010 37 Y HN 0.026 nan 8.280 nan 0.000 0.536 38 A N 0.842 123.571 122.820 -0.153 0.000 1.968 38 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 38 A C 2.255 179.820 177.584 -0.033 0.000 1.169 38 A CA 1.633 53.642 52.037 -0.046 0.000 0.638 38 A CB -1.121 17.804 19.000 -0.124 0.000 0.812 38 A HN 0.343 nan 8.150 nan 0.000 0.446 39 V N 0.176 120.054 119.914 -0.059 0.000 2.453 39 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 39 V C 2.190 178.287 176.094 0.005 0.000 1.048 39 V CA 2.068 64.356 62.300 -0.021 0.000 1.049 39 V CB -0.636 31.179 31.823 -0.014 0.000 0.672 39 V HN 0.638 nan 8.190 nan 0.000 0.457 40 E N -0.193 120.018 120.200 0.019 0.000 2.358 40 E HA 0.026 4.376 4.350 -0.001 0.000 0.195 40 E C 2.051 178.672 176.600 0.035 0.000 1.010 40 E CA 0.888 57.307 56.400 0.032 0.000 0.856 40 E CB -0.003 29.724 29.700 0.045 0.000 0.795 40 E HN 0.615 nan 8.360 nan 0.000 0.504 41 A N 1.083 123.927 122.820 0.041 0.000 1.920 41 A HA -0.022 4.297 4.320 -0.001 0.000 0.209 41 A C 1.508 179.107 177.584 0.025 0.000 1.229 41 A CA 0.565 52.626 52.037 0.040 0.000 0.671 41 A CB 0.329 19.365 19.000 0.060 0.000 0.886 41 A HN 0.009 nan 8.150 nan 0.000 0.461 42 D N -0.769 119.643 120.400 0.019 0.000 2.407 42 D HA 0.359 4.998 4.640 -0.001 0.000 0.208 42 D C 0.811 177.113 176.300 0.005 0.000 1.083 42 D CA 1.118 55.124 54.000 0.011 0.000 0.844 42 D CB 0.787 41.592 40.800 0.008 0.000 0.967 42 D HN 0.609 nan 8.370 nan 0.000 0.506 43 G N 1.665 110.467 108.800 0.004 0.000 2.675 43 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.686 43 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.686 43 G C -1.022 173.875 174.900 -0.006 0.000 1.215 43 G CA -0.849 44.252 45.100 0.001 0.000 0.777 43 G HN 0.031 nan 8.290 nan 0.000 0.638 44 D N 1.530 121.926 120.400 -0.007 0.000 2.348 44 D HA 0.416 5.056 4.640 -0.001 0.000 0.253 44 D C -0.165 176.119 176.300 -0.027 0.000 1.161 44 D CA -1.614 52.375 54.000 -0.017 0.000 0.876 44 D CB 1.431 42.221 40.800 -0.017 0.000 1.160 44 D HN 0.157 nan 8.370 nan 0.000 0.459 45 P HA -0.019 nan 4.420 nan 0.000 0.245 45 P C 0.445 177.703 177.300 -0.070 0.000 1.212 45 P CA 0.355 63.428 63.100 -0.046 0.000 0.774 45 P CB 0.453 32.125 31.700 -0.047 0.000 0.999 46 N N -0.335 118.307 118.700 -0.096 0.000 2.205 46 N HA 0.182 4.921 4.740 -0.001 0.000 0.201 46 N C 1.267 176.759 175.510 -0.030 0.000 1.128 46 N CA 0.455 53.426 53.050 -0.132 0.000 0.867 46 N CB -0.144 38.184 38.487 -0.266 0.000 0.996 46 N HN -0.100 nan 8.380 nan 0.000 0.503 47 A N 0.374 123.184 122.820 -0.016 0.000 2.670 47 A HA -0.276 4.044 4.320 -0.001 0.000 0.276 47 A C 1.559 179.162 177.584 0.031 0.000 1.338 47 A CA 2.014 54.056 52.037 0.008 0.000 1.103 47 A CB -1.641 17.366 19.000 0.011 0.000 0.491 47 A HN 0.428 nan 8.150 nan 0.000 0.413 48 G N -2.055 106.770 108.800 0.041 0.000 3.702 48 G HA2 0.432 4.392 3.960 -0.001 0.000 0.288 48 G HA3 0.432 4.392 3.960 -0.001 0.000 0.288 48 G C 0.140 175.071 174.900 0.052 0.000 1.193 48 G CA 0.317 45.438 45.100 0.035 0.000 0.952 48 G HN 0.640 nan 8.290 nan 0.000 0.544 49 F N 1.041 120.954 119.950 -0.063 0.000 2.640 49 F HA 0.425 4.951 4.527 -0.000 0.000 0.329 49 F C 0.387 176.150 175.800 -0.063 0.000 1.224 49 F CA 0.357 58.317 58.000 -0.067 0.000 1.373 49 F CB 0.882 39.828 39.000 -0.091 0.000 1.129 49 F HN 0.260 nan 8.300 nan 0.000 0.610 50 E N 0.944 120.251 120.200 -1.488 0.000 2.357 50 E HA 0.064 4.413 4.350 -0.001 0.000 0.275 50 E C -0.296 175.652 176.600 -1.086 0.000 1.208 50 E CA -0.035 55.739 56.400 -1.044 0.000 0.929 50 E CB 0.331 29.798 29.700 -0.388 0.000 1.283 50 E HN 0.543 nan 8.360 nan 0.000 0.411 51 K N 0.630 120.703 120.400 -0.546 0.000 2.444 51 K HA -0.246 4.074 4.320 -0.001 0.000 0.200 51 K C 1.251 177.696 176.600 -0.258 0.000 1.045 51 K CA 2.298 58.393 56.287 -0.319 0.000 0.934 51 K CB -1.026 31.387 32.500 -0.145 0.000 0.756 51 K HN 0.492 nan 8.250 nan 0.000 0.477 52 N N 1.380 119.910 118.700 -0.284 0.000 2.334 52 N HA -0.169 4.570 4.740 -0.001 0.000 0.187 52 N C 0.814 176.234 175.510 -0.149 0.000 1.016 52 N CA 1.833 54.772 53.050 -0.186 0.000 0.879 52 N CB -0.267 38.115 38.487 -0.174 0.000 0.965 52 N HN 0.551 nan 8.380 nan 0.000 0.438 53 K N -1.129 119.160 120.400 -0.184 0.000 2.579 53 K HA 0.358 4.677 4.320 -0.001 0.000 0.284 53 K C -2.073 174.511 176.600 -0.026 0.000 0.990 53 K CA -0.635 55.601 56.287 -0.085 0.000 0.880 53 K CB 1.512 33.979 32.500 -0.055 0.000 1.488 53 K HN 0.310 nan 8.250 nan 0.000 0.425 54 E N 1.830 122.049 120.200 0.033 0.000 2.354 54 E HA 0.296 4.646 4.350 -0.001 0.000 0.283 54 E C -2.629 174.006 176.600 0.058 0.000 0.938 54 E CA -1.780 54.673 56.400 0.088 0.000 0.777 54 E CB 0.668 30.408 29.700 0.067 0.000 1.222 54 E HN 0.421 nan 8.360 nan 0.000 0.423 55 P HA 0.023 nan 4.420 nan 0.000 0.229 55 P C -0.597 176.808 177.300 0.175 0.000 1.028 55 P CA 1.681 64.828 63.100 0.080 0.000 0.829 55 P CB -0.271 31.466 31.700 0.060 0.000 0.734 56 G N 2.089 110.966 108.800 0.129 0.000 2.160 56 G HA2 0.485 4.444 3.960 -0.001 0.000 0.288 56 G HA3 0.485 4.444 3.960 -0.001 0.000 0.288 56 G C -0.942 173.988 174.900 0.051 0.000 1.335 56 G CA -0.734 44.487 45.100 0.202 0.000 1.249 56 G HN 0.496 nan 8.290 nan 0.000 0.614 57 E N 1.985 122.144 120.200 -0.068 0.000 2.410 57 E HA 0.618 4.968 4.350 -0.001 0.000 0.269 57 E C -0.953 175.565 176.600 -0.138 0.000 0.937 57 E CA -1.186 55.168 56.400 -0.076 0.000 0.793 57 E CB 2.418 32.078 29.700 -0.067 0.000 1.314 57 E HN 0.218 nan 8.360 nan 0.000 0.447 58 I N 1.677 122.173 120.570 -0.123 0.000 2.416 58 I HA 0.135 4.305 4.170 -0.001 0.000 0.288 58 I C -0.882 175.037 176.117 -0.330 0.000 1.051 58 I CA 0.064 61.240 61.300 -0.206 0.000 1.375 58 I CB 0.424 38.327 38.000 -0.162 0.000 1.407 58 I HN 0.643 nan 8.210 nan 0.000 0.516 59 Q N 6.685 126.271 119.800 -0.356 0.000 2.394 59 Q HA 0.473 4.813 4.340 -0.001 0.000 0.273 59 Q C -1.846 174.088 176.000 -0.109 0.000 1.089 59 Q CA -0.634 55.032 55.803 -0.228 0.000 0.812 59 Q CB 2.750 31.453 28.738 -0.058 0.000 1.353 59 Q HN 0.476 nan 8.270 nan 0.000 0.438 60 Y N 0.530 121.051 120.300 0.370 0.000 2.364 60 Y HA 0.392 4.942 4.550 -0.000 0.000 0.340 60 Y C -0.527 175.310 175.900 -0.104 0.000 0.975 60 Y CA -1.170 57.088 58.100 0.263 0.000 1.089 60 Y CB 1.084 39.707 38.460 0.272 0.000 1.192 60 Y HN 0.467 nan 8.280 nan 0.000 0.454 61 L N 5.190 126.157 121.223 -0.428 0.000 2.385 61 L HA 0.374 4.713 4.340 -0.001 0.000 0.281 61 L C -0.764 175.661 176.870 -0.742 0.000 1.106 61 L CA 0.082 54.285 54.840 -1.062 0.000 0.856 61 L CB -0.493 40.684 42.059 -1.470 0.000 1.186 61 L HN 0.511 nan 8.230 nan 0.000 0.453 62 I N 5.030 125.147 120.570 -0.754 0.000 2.336 62 I HA 0.276 4.446 4.170 -0.001 0.000 0.292 62 I C -0.133 175.379 176.117 -1.009 0.000 0.991 62 I CA -1.015 59.688 61.300 -0.995 0.000 1.227 62 I CB 1.441 38.693 38.000 -1.247 0.000 1.366 62 I HN 0.519 nan 8.210 nan 0.000 0.466 63 K N 7.065 126.928 120.400 -0.895 0.000 2.253 63 K HA 0.277 4.596 4.320 -0.001 0.000 0.277 63 K C -1.489 174.739 176.600 -0.620 0.000 1.053 63 K CA -0.187 55.693 56.287 -0.679 0.000 0.892 63 K CB 0.397 32.563 32.500 -0.557 0.000 1.102 63 K HN 0.285 nan 8.250 nan 0.000 0.469 64 W N 3.540 124.771 121.300 -0.114 0.000 2.303 64 W HA 0.339 4.998 4.660 -0.001 0.000 0.334 64 W C 0.408 176.974 176.519 0.079 0.000 1.197 64 W CA -0.699 56.654 57.345 0.013 0.000 1.262 64 W CB 0.626 30.157 29.460 0.119 0.000 1.153 64 W HN 0.384 nan 8.180 nan 0.000 0.596 65 K N 1.633 122.236 120.400 0.338 0.000 2.349 65 K HA 0.362 4.681 4.320 -0.001 0.000 0.289 65 K C 0.822 177.477 176.600 0.092 0.000 1.064 65 K CA 0.807 57.196 56.287 0.169 0.000 0.947 65 K CB -0.035 32.543 32.500 0.130 0.000 1.007 65 K HN 0.841 nan 8.250 nan 0.000 0.478 66 G N 3.970 112.737 108.800 -0.056 0.000 2.141 66 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.231 66 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.231 66 G C -1.004 173.472 174.900 -0.706 0.000 0.984 66 G CA -0.057 44.822 45.100 -0.368 0.000 0.660 66 G HN 0.665 nan 8.290 nan 0.000 0.525 67 W N 1.040 122.376 121.300 0.061 0.000 3.042 67 W HA 0.609 5.269 4.660 -0.001 0.000 0.337 67 W C 0.770 177.401 176.519 0.187 0.000 1.086 67 W CA -0.435 56.950 57.345 0.067 0.000 1.236 67 W CB 1.184 30.658 29.460 0.022 0.000 1.381 67 W HN 0.536 nan 8.180 nan 0.000 0.472 68 S N 0.014 116.018 115.700 0.508 0.000 2.592 68 S HA -0.100 4.370 4.470 -0.001 0.000 0.256 68 S C 0.757 175.608 174.600 0.418 0.000 1.369 68 S CA 0.439 58.888 58.200 0.416 0.000 0.984 68 S CB 0.544 63.950 63.200 0.344 0.000 0.919 68 S HN 0.628 nan 8.310 nan 0.000 0.576 69 H N 0.666 119.833 119.070 0.161 0.000 2.518 69 H HA 0.027 4.582 4.556 -0.001 0.000 0.289 69 H C 1.607 176.976 175.328 0.068 0.000 1.051 69 H CA 1.473 57.576 56.048 0.093 0.000 1.280 69 H CB -0.672 29.108 29.762 0.030 0.000 1.380 69 H HN 0.676 nan 8.280 nan 0.000 0.566 70 I N -2.218 118.443 120.570 0.152 0.000 2.756 70 I HA -0.138 4.032 4.170 -0.001 0.000 0.262 70 I C 1.099 177.183 176.117 -0.055 0.000 1.225 70 I CA 1.416 62.734 61.300 0.029 0.000 1.472 70 I CB -0.167 37.833 38.000 0.000 0.000 1.094 70 I HN 0.222 nan 8.210 nan 0.000 0.454 71 H N 1.314 120.510 119.070 0.210 0.000 2.539 71 H HA 0.263 4.819 4.556 -0.000 0.000 0.269 71 H C -0.004 175.380 175.328 0.094 0.000 0.980 71 H CA -0.216 55.919 56.048 0.145 0.000 1.152 71 H CB -0.206 29.631 29.762 0.126 0.000 1.407 71 H HN 0.384 nan 8.280 nan 0.000 0.564 72 N N 2.345 121.093 118.700 0.080 0.000 2.458 72 N HA -0.008 4.731 4.740 -0.001 0.000 0.258 72 N C 0.502 175.959 175.510 -0.088 0.000 1.219 72 N CA 0.416 53.429 53.050 -0.061 0.000 0.902 72 N CB 0.915 39.238 38.487 -0.272 0.000 1.076 72 N HN 0.294 nan 8.380 nan 0.000 0.455 73 T N -1.901 112.638 114.554 -0.025 0.000 2.893 73 T HA 0.525 4.875 4.350 -0.001 0.000 0.291 73 T C -0.600 174.016 174.700 -0.140 0.000 1.028 73 T CA -0.898 61.189 62.100 -0.022 0.000 0.995 73 T CB 0.774 69.737 68.868 0.158 0.000 1.051 73 T HN 0.329 nan 8.240 nan 0.000 0.470 74 W N 1.548 122.834 121.300 -0.023 0.000 2.272 74 W HA 0.553 5.213 4.660 -0.000 0.000 0.318 74 W C 0.777 177.294 176.519 -0.004 0.000 1.255 74 W CA -0.099 57.223 57.345 -0.039 0.000 1.200 74 W CB 0.671 30.090 29.460 -0.067 0.000 1.170 74 W HN 0.651 nan 8.180 nan 0.000 0.549 75 E N 0.935 121.284 120.200 0.248 0.000 2.442 75 E HA 0.577 4.926 4.350 -0.001 0.000 0.271 75 E C -1.053 175.680 176.600 0.221 0.000 1.002 75 E CA -0.905 55.613 56.400 0.197 0.000 0.864 75 E CB 1.954 31.758 29.700 0.174 0.000 1.573 75 E HN 0.155 nan 8.360 nan 0.000 0.456 76 T N 0.178 114.854 114.554 0.203 0.000 2.883 76 T HA 0.199 4.549 4.350 -0.001 0.000 0.296 76 T C 0.838 175.685 174.700 0.246 0.000 1.117 76 T CA -0.671 61.562 62.100 0.222 0.000 1.006 76 T CB 2.042 70.972 68.868 0.103 0.000 1.191 76 T HN 0.344 nan 8.240 nan 0.000 0.508 77 E N 0.728 121.099 120.200 0.284 0.000 2.070 77 E HA -0.230 4.120 4.350 -0.001 0.000 0.197 77 E C 1.661 178.338 176.600 0.128 0.000 1.004 77 E CA 1.829 58.350 56.400 0.202 0.000 0.805 77 E CB 0.074 29.881 29.700 0.178 0.000 0.744 77 E HN 0.653 nan 8.360 nan 0.000 0.451 78 E N -0.051 120.214 120.200 0.108 0.000 2.026 78 E HA -0.247 4.103 4.350 -0.001 0.000 0.206 78 E C 2.331 178.969 176.600 0.064 0.000 1.028 78 E CA 2.153 58.596 56.400 0.071 0.000 0.845 78 E CB -0.560 29.174 29.700 0.057 0.000 0.772 78 E HN 0.379 nan 8.360 nan 0.000 0.462 79 T N 0.177 114.774 114.554 0.071 0.000 2.720 79 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 79 T C 1.937 176.676 174.700 0.066 0.000 1.037 79 T CA 0.864 63.000 62.100 0.060 0.000 1.144 79 T CB -0.331 68.579 68.868 0.070 0.000 0.864 79 T HN -0.076 nan 8.240 nan 0.000 0.444 80 L N 1.443 122.725 121.223 0.099 0.000 1.970 80 L HA -0.008 4.332 4.340 -0.001 0.000 0.212 80 L C 2.761 179.657 176.870 0.043 0.000 1.071 80 L CA 1.795 56.694 54.840 0.098 0.000 0.751 80 L CB -0.819 41.310 42.059 0.117 0.000 0.889 80 L HN 0.300 nan 8.230 nan 0.000 0.432 81 K N -1.139 119.287 120.400 0.044 0.000 2.097 81 K HA -0.244 4.075 4.320 -0.001 0.000 0.206 81 K C 2.059 178.656 176.600 -0.005 0.000 1.049 81 K CA 1.464 57.764 56.287 0.021 0.000 0.933 81 K CB -0.215 32.308 32.500 0.038 0.000 0.717 81 K HN 0.414 nan 8.250 nan 0.000 0.442 82 Q N 1.275 121.077 119.800 0.003 0.000 2.135 82 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 82 Q C 1.639 177.612 176.000 -0.045 0.000 0.981 82 Q CA 1.619 57.416 55.803 -0.010 0.000 0.856 82 Q CB 0.118 28.855 28.738 -0.001 0.000 0.902 82 Q HN 0.393 nan 8.270 nan 0.000 0.425 83 Q N -0.203 119.557 119.800 -0.067 0.000 2.451 83 Q HA 0.038 4.377 4.340 -0.001 0.000 0.206 83 Q C -0.234 175.604 176.000 -0.270 0.000 0.947 83 Q CA 0.139 55.863 55.803 -0.132 0.000 0.937 83 Q CB 0.426 29.093 28.738 -0.119 0.000 1.025 83 Q HN 0.382 nan 8.270 nan 0.000 0.511 84 N N 0.567 119.110 118.700 -0.261 0.000 2.740 84 N HA -0.131 4.609 4.740 -0.001 0.000 0.248 84 N C -0.389 174.613 175.510 -0.846 0.000 1.062 84 N CA 0.853 53.609 53.050 -0.490 0.000 0.704 84 N CB -1.722 36.420 38.487 -0.575 0.000 0.968 84 N HN 0.209 nan 8.380 nan 0.000 0.547 85 V N -1.522 118.175 119.914 -0.361 0.000 2.843 85 V HA 0.246 4.366 4.120 -0.001 0.000 0.305 85 V C 1.150 177.208 176.094 -0.061 0.000 1.065 85 V CA -0.319 61.871 62.300 -0.183 0.000 1.116 85 V CB 0.951 32.839 31.823 0.109 0.000 0.968 85 V HN 0.135 nan 8.190 nan 0.000 0.487 86 R N 2.674 123.232 120.500 0.097 0.000 2.531 86 R HA 0.597 4.937 4.340 -0.001 0.000 0.273 86 R C 1.176 177.555 176.300 0.132 0.000 1.070 86 R CA 0.103 56.325 56.100 0.204 0.000 1.112 86 R CB 0.938 31.403 30.300 0.275 0.000 1.049 86 R HN 1.461 nan 8.270 nan 0.000 0.508 87 G N 1.395 110.263 108.800 0.114 0.000 2.141 87 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.231 87 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.231 87 G C 0.793 175.742 174.900 0.082 0.000 0.984 87 G CA -0.167 44.983 45.100 0.084 0.000 0.660 87 G HN 0.447 nan 8.290 nan 0.000 0.525 88 M N -0.144 119.505 119.600 0.082 0.000 2.337 88 M HA -0.075 4.405 4.480 -0.001 0.000 0.261 88 M C 2.360 178.695 176.300 0.058 0.000 1.067 88 M CA 2.143 57.489 55.300 0.077 0.000 1.074 88 M CB -0.730 31.910 32.600 0.067 0.000 1.395 88 M HN 0.408 nan 8.290 nan 0.000 0.431 89 K N 1.904 122.334 120.400 0.050 0.000 2.074 89 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 89 K C 1.623 178.226 176.600 0.005 0.000 1.048 89 K CA 1.745 58.047 56.287 0.026 0.000 0.926 89 K CB -0.340 32.177 32.500 0.029 0.000 0.713 89 K HN 0.502 nan 8.250 nan 0.000 0.444 90 K N 0.463 120.884 120.400 0.035 0.000 2.504 90 K HA -0.063 4.257 4.320 -0.001 0.000 0.195 90 K C 2.080 178.586 176.600 -0.156 0.000 1.036 90 K CA 0.823 57.115 56.287 0.008 0.000 0.984 90 K CB -0.235 32.328 32.500 0.104 0.000 0.788 90 K HN 0.191 nan 8.250 nan 0.000 0.488 91 L N 2.496 123.662 121.223 -0.095 0.000 1.993 91 L HA -0.185 4.154 4.340 -0.001 0.000 0.206 91 L C 1.500 178.169 176.870 -0.336 0.000 1.074 91 L CA 2.075 56.726 54.840 -0.314 0.000 0.746 91 L CB -0.332 41.716 42.059 -0.018 0.000 0.896 91 L HN 0.319 nan 8.230 nan 0.000 0.435 92 D N -1.824 118.483 120.400 -0.156 0.000 2.378 92 D HA -0.192 4.448 4.640 -0.001 0.000 0.222 92 D C 1.532 177.753 176.300 -0.132 0.000 0.980 92 D CA 0.616 54.543 54.000 -0.123 0.000 0.907 92 D CB -0.428 40.336 40.800 -0.059 0.000 0.899 92 D HN 0.220 nan 8.370 nan 0.000 0.527 93 N N -1.079 117.534 118.700 -0.144 0.000 2.376 93 N HA -0.060 4.680 4.740 -0.001 0.000 0.177 93 N C 1.030 176.454 175.510 -0.143 0.000 1.024 93 N CA 0.450 53.433 53.050 -0.112 0.000 0.893 93 N CB -0.195 38.250 38.487 -0.071 0.000 0.980 93 N HN 0.386 nan 8.380 nan 0.000 0.439 94 Y N 0.867 120.903 120.300 -0.440 0.000 2.269 94 Y HA -0.029 4.520 4.550 -0.001 0.000 0.294 94 Y C 2.382 178.079 175.900 -0.337 0.000 1.120 94 Y CA 1.789 59.583 58.100 -0.511 0.000 1.159 94 Y CB -0.219 37.567 38.460 -1.124 0.000 1.024 94 Y HN 0.011 nan 8.280 nan 0.000 0.532 95 K N 1.149 121.336 120.400 -0.356 0.000 2.000 95 K HA -0.143 4.177 4.320 -0.001 0.000 0.218 95 K C 1.518 177.973 176.600 -0.241 0.000 1.053 95 K CA 2.176 58.310 56.287 -0.254 0.000 0.946 95 K CB -1.811 30.610 32.500 -0.131 0.000 0.723 95 K HN 0.501 nan 8.250 nan 0.000 0.446 96 K N 0.000 120.294 120.400 -0.177 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 96 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 96 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543