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 1nys_1_B DATA FIRST_RESID 2 DATA SEQUENCE LEcDGXXNIc cKKQFFVSFK DIGWNDWIIA PSGYHANYcE GEcPSHIXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXLKSCc VPTKLRPMSM LYYDDGQNII DATA SEQUENCE KKDIQNMIVE EcGcS 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.860 176.870 -0.016 0.000 1.165 2 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 2 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 3 E N -0.339 119.851 120.200 -0.017 0.000 2.002 3 E HA -0.087 4.263 4.350 0.000 0.000 0.205 3 E C 1.359 177.942 176.600 -0.028 0.000 1.020 3 E CA 2.055 58.442 56.400 -0.021 0.000 0.856 3 E CB -1.032 28.658 29.700 -0.017 0.000 0.788 3 E HN 1.012 nan 8.360 nan 0.000 0.477 4 c N -1.611 116.975 118.600 -0.024 0.000 4.179 4 c HA 0.219 4.789 4.570 0.000 0.000 0.346 4 c C 0.990 175.067 174.090 -0.022 0.000 0.951 4 c CA 0.717 57.029 56.329 -0.029 0.000 3.322 4 c CB -1.841 40.637 42.510 -0.054 0.000 1.118 4 c HN 1.000 nan 8.230 nan 0.000 0.640 5 D N 1.375 121.767 120.400 -0.013 0.000 3.012 5 D HA 0.504 5.144 4.640 0.000 0.000 0.284 5 D C 1.415 177.714 176.300 -0.002 0.000 1.259 5 D CA 1.085 55.080 54.000 -0.008 0.000 1.036 5 D CB -0.916 39.880 40.800 -0.007 0.000 1.167 5 D HN 1.686 nan 8.370 nan 0.000 0.429 10 I N 1.243 121.820 120.570 0.011 0.000 2.664 10 I HA 0.422 4.592 4.170 0.000 0.000 0.308 10 I C 1.040 177.165 176.117 0.013 0.000 0.984 10 I CA -0.907 60.400 61.300 0.013 0.000 1.213 10 I CB 1.768 39.774 38.000 0.009 0.000 1.379 10 I HN 0.680 nan 8.210 nan 0.000 0.501 11 c N 4.955 123.565 118.600 0.018 0.000 0.912 11 c HA -0.170 4.400 4.570 0.000 0.000 0.528 11 c C 0.710 174.806 174.090 0.010 0.000 1.257 11 c CA 0.047 56.388 56.329 0.019 0.000 1.927 11 c CB -2.234 40.289 42.510 0.021 0.000 3.445 11 c HN 0.754 nan 8.230 nan 0.000 0.587 12 c N 5.748 124.353 118.600 0.008 0.000 2.399 12 c HA 0.739 5.309 4.570 0.000 0.000 0.348 12 c C 0.016 174.087 174.090 -0.032 0.000 1.183 12 c CA -0.678 55.644 56.329 -0.012 0.000 2.023 12 c CB 1.375 43.878 42.510 -0.011 0.000 2.361 12 c HN 0.871 nan 8.230 nan 0.000 0.521 13 K N 2.349 122.712 120.400 -0.062 0.000 2.507 13 K HA 0.600 4.920 4.320 0.000 0.000 0.253 13 K C -0.363 176.129 176.600 -0.180 0.000 0.969 13 K CA -0.191 56.034 56.287 -0.102 0.000 0.908 13 K CB 0.503 32.966 32.500 -0.062 0.000 1.127 13 K HN 0.713 nan 8.250 nan 0.000 0.437 14 K N 3.107 123.281 120.400 -0.376 0.000 2.298 14 K HA 0.150 4.470 4.320 0.000 0.000 0.280 14 K C -0.480 175.891 176.600 -0.383 0.000 1.032 14 K CA -0.270 55.727 56.287 -0.484 0.000 0.958 14 K CB 0.885 32.791 32.500 -0.990 0.000 0.978 14 K HN 0.761 nan 8.250 nan 0.000 0.472 15 Q N 0.873 120.582 119.800 -0.152 0.000 2.347 15 Q HA 0.609 4.949 4.340 0.000 0.000 0.262 15 Q C -1.612 174.461 176.000 0.121 0.000 0.980 15 Q CA -0.582 55.221 55.803 -0.000 0.000 0.867 15 Q CB 0.742 29.496 28.738 0.026 0.000 1.242 15 Q HN 0.656 nan 8.270 nan 0.000 0.453 16 F N 4.001 123.947 119.950 -0.007 0.000 2.547 16 F HA 0.514 5.041 4.527 0.000 0.000 0.316 16 F C -1.889 173.858 175.800 -0.089 0.000 1.121 16 F CA -1.130 56.868 58.000 -0.004 0.000 0.911 16 F CB 0.982 40.009 39.000 0.045 0.000 1.179 16 F HN 0.484 nan 8.300 nan 0.000 0.443 17 F N 5.774 125.030 119.950 -1.157 0.000 2.399 17 F HA 0.790 5.317 4.527 0.000 0.000 0.328 17 F C -1.275 173.741 175.800 -1.307 0.000 1.084 17 F CA -0.659 56.671 58.000 -1.116 0.000 1.053 17 F CB 1.453 39.968 39.000 -0.809 0.000 1.209 17 F HN 0.243 nan 8.300 nan 0.000 0.502 18 V N 3.550 122.293 119.914 -1.950 0.000 2.686 18 V HA 0.319 4.439 4.120 0.000 0.000 0.306 18 V C -0.681 174.668 176.094 -1.242 0.000 1.065 18 V CA -0.942 60.589 62.300 -1.281 0.000 0.894 18 V CB 1.671 32.818 31.823 -1.126 0.000 1.004 18 V HN 0.832 nan 8.190 nan 0.000 0.424 19 S N 3.648 119.027 115.700 -0.536 0.000 2.537 19 S HA 0.435 4.905 4.470 0.000 0.000 0.275 19 S C 0.586 175.077 174.600 -0.182 0.000 1.272 19 S CA -0.239 57.806 58.200 -0.258 0.000 1.050 19 S CB 0.457 63.645 63.200 -0.019 0.000 0.961 19 S HN 0.443 nan 8.310 nan 0.000 0.496 20 F N 3.039 122.995 119.950 0.010 0.000 2.546 20 F HA 0.172 4.699 4.527 0.000 0.000 0.298 20 F C 2.185 178.042 175.800 0.094 0.000 1.120 20 F CA 0.661 58.700 58.000 0.065 0.000 1.456 20 F CB -0.252 38.807 39.000 0.099 0.000 1.088 20 F HN 0.670 nan 8.300 nan 0.000 0.572 21 K N 0.191 120.731 120.400 0.233 0.000 2.116 21 K HA -0.094 4.226 4.320 0.000 0.000 0.203 21 K C 1.048 177.725 176.600 0.128 0.000 1.052 21 K CA 1.133 57.529 56.287 0.182 0.000 0.952 21 K CB -0.025 32.557 32.500 0.138 0.000 0.729 21 K HN 0.005 nan 8.250 nan 0.000 0.446 22 D N 0.513 120.958 120.400 0.076 0.000 2.371 22 D HA -0.025 4.615 4.640 0.000 0.000 0.234 22 D C 1.091 177.410 176.300 0.032 0.000 1.049 22 D CA 0.736 54.763 54.000 0.044 0.000 0.907 22 D CB 0.329 41.137 40.800 0.014 0.000 0.891 22 D HN 0.360 nan 8.370 nan 0.000 0.531 23 I N -1.816 118.785 120.570 0.051 0.000 4.730 23 I HA 0.110 4.280 4.170 0.000 0.000 0.332 23 I C 1.440 177.597 176.117 0.068 0.000 1.299 23 I CA 0.197 61.482 61.300 -0.025 0.000 1.294 23 I CB 1.203 39.094 38.000 -0.182 0.000 1.317 23 I HN 0.049 nan 8.210 nan 0.000 0.457 24 G N 0.523 109.449 108.800 0.210 0.000 2.195 24 G HA2 -0.241 3.719 3.960 0.000 0.000 0.224 24 G HA3 -0.241 3.719 3.960 0.000 0.000 0.224 24 G C 0.288 175.542 174.900 0.590 0.000 0.990 24 G CA -0.123 45.178 45.100 0.334 0.000 0.639 24 G HN 0.253 nan 8.290 nan 0.000 0.514 25 W N 2.353 123.824 121.300 0.285 0.000 3.256 25 W HA 0.198 4.858 4.660 0.000 0.000 0.269 25 W C 1.919 178.483 176.519 0.076 0.000 1.310 25 W CA 0.302 57.834 57.345 0.311 0.000 1.673 25 W CB -0.547 29.049 29.460 0.228 0.000 1.115 25 W HN 0.543 nan 8.180 nan 0.000 0.686 26 N N 0.458 119.370 118.700 0.353 0.000 2.272 26 N HA -0.213 4.528 4.740 0.000 0.000 0.185 26 N C 0.878 176.494 175.510 0.177 0.000 1.014 26 N CA 1.847 55.034 53.050 0.229 0.000 0.870 26 N CB -0.781 37.843 38.487 0.227 0.000 0.975 26 N HN 0.074 nan 8.380 nan 0.000 0.433 27 D N -0.168 120.375 120.400 0.239 0.000 2.162 27 D HA -0.071 4.569 4.640 0.000 0.000 0.203 27 D C 1.566 178.036 176.300 0.283 0.000 0.967 27 D CA 0.817 54.950 54.000 0.222 0.000 0.840 27 D CB -0.332 40.582 40.800 0.191 0.000 0.972 27 D HN 0.649 nan 8.370 nan 0.000 0.482 28 W N 0.646 121.977 121.300 0.052 0.000 3.211 28 W HA 0.309 4.969 4.660 0.000 0.000 0.292 28 W C -0.139 176.443 176.519 0.105 0.000 1.268 28 W CA -0.218 57.178 57.345 0.084 0.000 1.702 28 W CB -0.245 29.173 29.460 -0.071 0.000 1.092 28 W HN -0.213 nan 8.180 nan 0.000 0.643 29 I N 1.945 122.269 120.570 -0.411 0.000 2.355 29 I HA 0.149 4.319 4.170 0.000 0.000 0.288 29 I C 1.269 177.274 176.117 -0.187 0.000 0.999 29 I CA -0.664 60.311 61.300 -0.542 0.000 1.163 29 I CB 1.857 39.204 38.000 -1.089 0.000 1.316 29 I HN -0.274 nan 8.210 nan 0.000 0.454 30 I N 4.774 125.265 120.570 -0.131 0.000 2.333 30 I HA 0.081 4.251 4.170 0.000 0.000 0.246 30 I C 1.041 177.152 176.117 -0.010 0.000 1.106 30 I CA 0.683 61.944 61.300 -0.064 0.000 1.411 30 I CB 0.081 37.985 38.000 -0.161 0.000 1.082 30 I HN 0.646 nan 8.210 nan 0.000 0.420 31 A N 0.474 123.286 122.820 -0.013 0.000 2.589 31 A HA 0.594 4.914 4.320 0.000 0.000 0.296 31 A C -2.649 174.994 177.584 0.098 0.000 1.062 31 A CA -1.022 51.053 52.037 0.063 0.000 0.686 31 A CB 0.987 20.011 19.000 0.040 0.000 1.282 31 A HN -0.191 nan 8.150 nan 0.000 0.404 32 P HA 0.202 nan 4.420 nan 0.000 0.307 32 P C 0.899 178.394 177.300 0.325 0.000 1.306 32 P CA 0.463 63.697 63.100 0.223 0.000 0.742 32 P CB 0.748 32.590 31.700 0.236 0.000 1.349 33 S N -2.590 113.281 115.700 0.285 0.000 2.501 33 S HA 0.298 4.768 4.470 0.000 0.000 0.220 33 S C 0.965 175.710 174.600 0.241 0.000 0.997 33 S CA 0.545 58.930 58.200 0.309 0.000 0.919 33 S CB -0.777 62.548 63.200 0.208 0.000 0.778 33 S HN 0.792 nan 8.310 nan 0.000 0.523 34 G N -0.147 108.693 108.800 0.067 0.000 2.606 34 G HA2 0.561 4.521 3.960 0.000 0.000 0.300 34 G HA3 0.561 4.521 3.960 0.000 0.000 0.300 34 G C -1.648 172.905 174.900 -0.580 0.000 1.360 34 G CA -0.475 44.217 45.100 -0.679 0.000 0.783 34 G HN 0.545 nan 8.290 nan 0.000 0.484 35 Y N -2.035 117.482 120.300 -1.305 0.000 2.728 35 Y HA 0.794 5.344 4.550 0.000 0.000 0.330 35 Y C -1.224 174.206 175.900 -0.785 0.000 1.234 35 Y CA -1.830 55.880 58.100 -0.649 0.000 1.070 35 Y CB 0.828 39.071 38.460 -0.361 0.000 1.300 35 Y HN 0.541 nan 8.280 nan 0.000 0.467 36 H N 1.040 119.973 119.070 -0.228 0.000 2.685 36 H HA 0.694 5.250 4.556 0.000 0.000 0.286 36 H C -0.608 174.600 175.328 -0.200 0.000 1.102 36 H CA -0.105 55.814 56.048 -0.216 0.000 1.254 36 H CB 1.031 30.801 29.762 0.013 0.000 1.397 36 H HN 0.871 nan 8.280 nan 0.000 0.473 37 A N 4.401 127.031 122.820 -0.316 0.000 2.666 37 A HA 0.204 4.524 4.320 0.000 0.000 0.312 37 A C -0.146 177.559 177.584 0.201 0.000 1.471 37 A CA -0.716 51.306 52.037 -0.025 0.000 1.134 37 A CB -0.534 18.450 19.000 -0.026 0.000 1.129 37 A HN 0.617 nan 8.150 nan 0.000 0.539 38 N N 1.408 120.211 118.700 0.172 0.000 2.487 38 N HA 0.643 5.383 4.740 0.000 0.000 0.292 38 N C -0.672 174.932 175.510 0.158 0.000 1.108 38 N CA -0.014 53.097 53.050 0.101 0.000 0.956 38 N CB 1.231 39.752 38.487 0.056 0.000 1.176 38 N HN 0.637 nan 8.380 nan 0.000 0.484 39 Y N -2.419 117.912 120.300 0.051 0.000 2.609 39 Y HA 0.661 5.211 4.550 0.000 0.000 0.342 39 Y C -0.948 174.965 175.900 0.022 0.000 1.058 39 Y CA -1.386 56.729 58.100 0.026 0.000 1.055 39 Y CB 0.686 39.145 38.460 -0.002 0.000 1.292 39 Y HN 0.274 nan 8.280 nan 0.000 0.476 40 c N 2.222 120.957 118.600 0.226 0.000 2.251 40 c HA 0.843 5.413 4.570 0.000 0.000 0.323 40 c C 0.121 174.312 174.090 0.169 0.000 1.241 40 c CA 0.162 56.566 56.329 0.124 0.000 1.601 40 c CB -0.715 41.844 42.510 0.082 0.000 2.251 40 c HN 0.933 nan 8.230 nan 0.000 0.488 41 E N 1.345 121.630 120.200 0.142 0.000 2.234 41 E HA 0.831 5.181 4.350 0.000 0.000 0.266 41 E C -0.265 176.377 176.600 0.069 0.000 0.877 41 E CA 0.050 56.531 56.400 0.136 0.000 0.758 41 E CB 1.750 31.583 29.700 0.221 0.000 1.170 41 E HN 1.547 nan 8.360 nan 0.000 0.415 42 G N 0.465 109.297 108.800 0.054 0.000 2.358 42 G HA2 0.362 4.322 3.960 0.000 0.000 0.303 42 G HA3 0.362 4.322 3.960 0.000 0.000 0.303 42 G C -0.996 173.922 174.900 0.030 0.000 1.537 42 G CA -0.363 44.758 45.100 0.035 0.000 0.928 42 G HN 0.717 nan 8.290 nan 0.000 0.656 43 E N -0.806 119.409 120.200 0.024 0.000 2.343 43 E HA 0.547 4.898 4.350 0.000 0.000 0.269 43 E C -0.541 176.073 176.600 0.023 0.000 1.047 43 E CA -0.443 55.970 56.400 0.022 0.000 0.874 43 E CB 0.959 30.669 29.700 0.017 0.000 1.033 43 E HN 0.528 nan 8.360 nan 0.000 0.409 44 c N 5.279 123.895 118.600 0.026 0.000 2.498 44 c HA 0.490 5.060 4.570 0.000 0.000 0.316 44 c C -1.988 172.121 174.090 0.032 0.000 1.209 44 c CA -1.329 55.018 56.329 0.031 0.000 1.518 44 c CB 0.892 43.426 42.510 0.040 0.000 2.147 44 c HN 0.807 nan 8.230 nan 0.000 0.483 45 P HA 0.061 nan 4.420 nan 0.000 0.275 45 P C -0.326 176.999 177.300 0.041 0.000 1.262 45 P CA 0.138 63.252 63.100 0.023 0.000 0.834 45 P CB 0.405 32.109 31.700 0.008 0.000 1.098 46 S N -1.780 113.941 115.700 0.035 0.000 2.608 46 S HA 0.209 4.679 4.470 0.000 0.000 0.291 46 S C -0.103 174.536 174.600 0.066 0.000 1.146 46 S CA -0.570 57.666 58.200 0.061 0.000 1.043 46 S CB 0.145 63.371 63.200 0.044 0.000 1.037 46 S HN 0.345 nan 8.310 nan 0.000 0.520 47 H N 2.479 121.552 119.070 0.004 0.000 2.607 47 H HA 0.445 5.001 4.556 0.000 0.000 0.367 47 H C 0.598 175.928 175.328 0.004 0.000 1.181 47 H CA 0.853 56.904 56.048 0.004 0.000 1.402 47 H CB 0.448 30.213 29.762 0.004 0.000 1.474 47 H HN 0.701 nan 8.280 nan 0.000 0.596 78 K N 0.144 120.495 120.400 -0.082 0.000 2.210 78 K HA 0.925 5.245 4.320 0.000 0.000 0.236 78 K C 0.272 176.854 176.600 -0.031 0.000 1.016 78 K CA -0.086 56.186 56.287 -0.025 0.000 0.913 78 K CB 1.144 33.631 32.500 -0.021 0.000 1.141 78 K HN 2.423 nan 8.250 nan 0.000 0.462 79 S N -0.708 115.009 115.700 0.030 0.000 2.668 79 S HA 0.542 5.013 4.470 0.000 0.000 0.277 79 S C -1.082 173.541 174.600 0.038 0.000 1.170 79 S CA -0.589 57.644 58.200 0.055 0.000 0.994 79 S CB 0.277 63.557 63.200 0.134 0.000 1.051 79 S HN 0.817 nan 8.310 nan 0.000 0.484 80 C N 2.816 122.133 119.300 0.029 0.000 2.454 80 C HA 0.643 5.103 4.460 0.000 0.000 0.336 80 C C 0.762 175.772 174.990 0.034 0.000 1.189 80 C CA -0.814 58.220 59.018 0.027 0.000 1.877 80 C CB 0.790 28.541 27.740 0.018 0.000 2.348 80 C HN 0.986 nan 8.230 nan 0.000 0.508 81 c N 4.597 123.218 118.600 0.035 0.000 2.383 81 c HA 0.587 5.158 4.570 0.000 0.000 0.350 81 c C 0.373 174.489 174.090 0.043 0.000 1.173 81 c CA -0.001 56.352 56.329 0.039 0.000 1.645 81 c CB -2.484 40.051 42.510 0.041 0.000 2.221 81 c HN 0.739 nan 8.230 nan 0.000 0.528 82 V N 4.398 124.336 119.914 0.040 0.000 3.158 82 V HA 0.783 4.903 4.120 0.000 0.000 0.315 82 V C -2.811 173.308 176.094 0.042 0.000 1.148 82 V CA -2.699 59.627 62.300 0.042 0.000 1.042 82 V CB 1.405 33.249 31.823 0.035 0.000 1.101 82 V HN 0.521 nan 8.190 nan 0.000 0.448 83 P HA 0.361 nan 4.420 nan 0.000 0.278 83 P C 0.275 177.597 177.300 0.036 0.000 1.238 83 P CA 0.109 63.235 63.100 0.043 0.000 0.794 83 P CB 0.979 32.711 31.700 0.052 0.000 0.955 84 T N -1.446 113.127 114.554 0.031 0.000 3.058 84 T HA 0.314 4.664 4.350 0.000 0.000 0.278 84 T C 0.156 174.871 174.700 0.026 0.000 0.974 84 T CA -0.155 61.961 62.100 0.027 0.000 0.893 84 T CB 0.002 68.885 68.868 0.024 0.000 1.138 84 T HN 0.246 nan 8.240 nan 0.000 0.529 85 K N 1.066 121.483 120.400 0.028 0.000 2.571 85 K HA 0.568 4.888 4.320 0.000 0.000 0.252 85 K C -1.979 174.641 176.600 0.033 0.000 0.956 85 K CA -0.639 55.664 56.287 0.027 0.000 0.822 85 K CB 1.755 34.267 32.500 0.020 0.000 1.286 85 K HN 0.179 nan 8.250 nan 0.000 0.439 86 L N 3.674 124.919 121.223 0.036 0.000 2.346 86 L HA 0.616 4.956 4.340 0.000 0.000 0.276 86 L C -0.246 176.649 176.870 0.041 0.000 1.006 86 L CA -0.974 53.893 54.840 0.044 0.000 0.817 86 L CB 1.965 44.054 42.059 0.049 0.000 1.272 86 L HN 0.530 nan 8.230 nan 0.000 0.421 87 R N 3.361 123.889 120.500 0.047 0.000 2.778 87 R HA 0.673 5.013 4.340 0.000 0.000 0.277 87 R C -2.780 173.553 176.300 0.056 0.000 0.977 87 R CA -1.558 54.568 56.100 0.043 0.000 0.950 87 R CB 2.651 32.972 30.300 0.034 0.000 1.165 87 R HN 0.239 nan 8.270 nan 0.000 0.474 88 P HA 0.328 nan 4.420 nan 0.000 0.284 88 P C -1.197 176.144 177.300 0.068 0.000 1.287 88 P CA -0.700 62.434 63.100 0.058 0.000 0.824 88 P CB 0.998 32.726 31.700 0.047 0.000 1.180 89 M N -0.038 119.607 119.600 0.074 0.000 2.518 89 M HA 0.417 4.897 4.480 0.000 0.000 0.300 89 M C -1.188 175.158 176.300 0.077 0.000 1.175 89 M CA -0.469 54.885 55.300 0.091 0.000 0.890 89 M CB 1.969 34.642 32.600 0.122 0.000 1.710 89 M HN 0.170 nan 8.290 nan 0.000 0.453 90 S N 4.264 120.012 115.700 0.080 0.000 2.508 90 S HA 0.713 5.183 4.470 0.000 0.000 0.284 90 S C -0.664 173.985 174.600 0.082 0.000 1.192 90 S CA -0.641 57.603 58.200 0.072 0.000 1.070 90 S CB 1.155 64.390 63.200 0.059 0.000 1.004 90 S HN 0.656 nan 8.310 nan 0.000 0.493 91 M N 2.508 122.162 119.600 0.090 0.000 2.550 91 M HA 0.492 4.972 4.480 0.000 0.000 0.292 91 M C -1.729 174.653 176.300 0.135 0.000 1.221 91 M CA -0.815 54.543 55.300 0.096 0.000 0.873 91 M CB 2.131 34.746 32.600 0.025 0.000 1.727 91 M HN 0.438 nan 8.290 nan 0.000 0.459 92 L N 4.032 125.293 121.223 0.063 0.000 2.345 92 L HA 0.580 4.920 4.340 0.000 0.000 0.274 92 L C -1.553 175.261 176.870 -0.092 0.000 0.999 92 L CA -0.181 54.622 54.840 -0.062 0.000 0.849 92 L CB 0.729 42.728 42.059 -0.100 0.000 1.220 92 L HN 0.611 nan 8.230 nan 0.000 0.422 93 Y N 2.063 122.200 120.300 -0.272 0.000 2.644 93 Y HA 0.710 5.260 4.550 0.000 0.000 0.338 93 Y C -1.633 174.143 175.900 -0.207 0.000 1.119 93 Y CA -1.553 56.368 58.100 -0.298 0.000 1.060 93 Y CB 0.995 39.255 38.460 -0.334 0.000 1.294 93 Y HN 0.352 nan 8.280 nan 0.000 0.472 94 Y N 1.483 121.860 120.300 0.128 0.000 2.361 94 Y HA 0.370 4.921 4.550 0.000 0.000 0.332 94 Y C -0.219 175.826 175.900 0.242 0.000 1.101 94 Y CA -0.675 57.474 58.100 0.081 0.000 1.137 94 Y CB 1.186 39.706 38.460 0.099 0.000 1.207 94 Y HN 0.707 nan 8.280 nan 0.000 0.463 95 D N -0.548 120.018 120.400 0.277 0.000 2.487 95 D HA 0.129 4.769 4.640 0.000 0.000 0.262 95 D C 0.335 176.708 176.300 0.122 0.000 1.130 95 D CA -0.615 53.522 54.000 0.227 0.000 1.038 95 D CB 0.436 41.323 40.800 0.146 0.000 1.142 95 D HN 0.538 nan 8.370 nan 0.000 0.575 96 D N 0.078 120.501 120.400 0.038 0.000 2.160 96 D HA -0.168 4.472 4.640 0.000 0.000 0.189 96 D C 1.920 178.219 176.300 -0.001 0.000 1.003 96 D CA 1.863 55.856 54.000 -0.012 0.000 0.846 96 D CB -1.261 39.517 40.800 -0.036 0.000 0.949 96 D HN 0.592 nan 8.370 nan 0.000 0.446 97 G N -0.520 108.286 108.800 0.010 0.000 3.158 97 G HA2 -0.178 3.782 3.960 0.000 0.000 0.204 97 G HA3 -0.178 3.782 3.960 0.000 0.000 0.204 97 G C 0.154 175.065 174.900 0.019 0.000 1.226 97 G CA 0.101 45.205 45.100 0.007 0.000 1.039 97 G HN 0.165 nan 8.290 nan 0.000 0.496 98 Q N -0.401 119.411 119.800 0.021 0.000 2.401 98 Q HA -0.215 4.125 4.340 0.000 0.000 0.244 98 Q C 0.167 176.252 176.000 0.142 0.000 0.941 98 Q CA 1.478 57.291 55.803 0.018 0.000 1.179 98 Q CB -2.247 26.459 28.738 -0.054 0.000 1.665 98 Q HN 0.919 nan 8.270 nan 0.000 0.547 99 N N 0.079 118.860 118.700 0.134 0.000 2.400 99 N HA 0.425 5.166 4.740 0.000 0.000 0.288 99 N C 0.124 175.663 175.510 0.048 0.000 1.024 99 N CA -0.629 52.484 53.050 0.105 0.000 0.894 99 N CB 1.141 39.647 38.487 0.032 0.000 1.173 99 N HN 0.097 nan 8.380 nan 0.000 0.487 100 I N 2.087 122.641 120.570 -0.026 0.000 2.668 100 I HA 0.016 4.186 4.170 0.000 0.000 0.285 100 I C 0.366 176.306 176.117 -0.295 0.000 1.168 100 I CA 0.259 61.407 61.300 -0.253 0.000 1.424 100 I CB 0.148 37.983 38.000 -0.275 0.000 1.377 100 I HN 0.341 nan 8.210 nan 0.000 0.560 101 I N 6.586 126.846 120.570 -0.518 0.000 2.846 101 I HA 0.445 4.616 4.170 0.000 0.000 0.307 101 I C -0.157 175.654 176.117 -0.509 0.000 1.053 101 I CA -0.854 60.129 61.300 -0.528 0.000 1.050 101 I CB 2.059 39.603 38.000 -0.760 0.000 1.239 101 I HN 0.483 nan 8.210 nan 0.000 0.439 102 K N 4.914 125.165 120.400 -0.249 0.000 2.613 102 K HA 0.425 4.745 4.320 0.000 0.000 0.248 102 K C -1.506 175.095 176.600 0.001 0.000 0.959 102 K CA -0.413 55.813 56.287 -0.102 0.000 0.855 102 K CB 1.876 34.332 32.500 -0.074 0.000 1.143 102 K HN 0.760 nan 8.250 nan 0.000 0.437 103 K N 2.587 123.060 120.400 0.121 0.000 2.435 103 K HA 0.357 4.677 4.320 0.000 0.000 0.251 103 K C -1.233 175.433 176.600 0.109 0.000 0.954 103 K CA -0.633 55.731 56.287 0.129 0.000 0.820 103 K CB 1.308 33.931 32.500 0.206 0.000 1.292 103 K HN 0.348 nan 8.250 nan 0.000 0.436 104 D N 3.535 123.979 120.400 0.073 0.000 2.428 104 D HA 0.191 4.831 4.640 0.000 0.000 0.221 104 D C -0.092 176.241 176.300 0.056 0.000 1.123 104 D CA -0.255 53.781 54.000 0.060 0.000 0.869 104 D CB 0.468 41.296 40.800 0.046 0.000 1.032 104 D HN 0.323 nan 8.370 nan 0.000 0.506 105 I N 2.859 123.459 120.570 0.050 0.000 2.517 105 I HA -0.019 4.151 4.170 0.000 0.000 0.285 105 I C 1.109 177.250 176.117 0.040 0.000 1.106 105 I CA -0.203 61.116 61.300 0.032 0.000 1.402 105 I CB 0.025 38.025 38.000 0.000 0.000 1.399 105 I HN 0.120 nan 8.210 nan 0.000 0.535 106 Q N 5.230 125.054 119.800 0.039 0.000 2.396 106 Q HA 0.141 4.481 4.340 0.000 0.000 0.221 106 Q C 0.373 176.402 176.000 0.047 0.000 1.025 106 Q CA -0.287 55.541 55.803 0.042 0.000 0.946 106 Q CB 0.365 29.126 28.738 0.038 0.000 1.224 106 Q HN 0.486 nan 8.270 nan 0.000 0.539 107 N N 0.689 119.419 118.700 0.051 0.000 2.700 107 N HA -0.229 4.511 4.740 0.000 0.000 0.265 107 N C 0.036 175.589 175.510 0.073 0.000 0.975 107 N CA 0.584 53.669 53.050 0.059 0.000 0.800 107 N CB -0.455 38.064 38.487 0.053 0.000 0.908 107 N HN 0.537 nan 8.380 nan 0.000 0.551 108 M N -0.226 119.425 119.600 0.085 0.000 2.306 108 M HA 0.283 4.764 4.480 0.000 0.000 0.292 108 M C -0.128 176.273 176.300 0.169 0.000 1.018 108 M CA 0.141 55.504 55.300 0.105 0.000 1.007 108 M CB 0.634 33.276 32.600 0.070 0.000 1.510 108 M HN 0.135 nan 8.290 nan 0.000 0.537 109 I N 0.355 121.010 120.570 0.142 0.000 2.534 109 I HA 0.265 4.435 4.170 0.000 0.000 0.288 109 I C -0.624 175.557 176.117 0.106 0.000 1.077 109 I CA -0.771 60.620 61.300 0.151 0.000 1.051 109 I CB 2.666 40.744 38.000 0.130 0.000 1.234 109 I HN -0.356 nan 8.210 nan 0.000 0.425 110 V N 5.919 125.897 119.914 0.108 0.000 2.389 110 V HA 0.106 4.226 4.120 0.000 0.000 0.264 110 V C 0.805 176.927 176.094 0.047 0.000 1.049 110 V CA 0.133 62.479 62.300 0.077 0.000 0.932 110 V CB 1.206 33.082 31.823 0.087 0.000 1.011 110 V HN 0.762 nan 8.190 nan 0.000 0.475 111 E N 3.891 124.110 120.200 0.032 0.000 2.127 111 E HA 0.121 4.471 4.350 0.000 0.000 0.191 111 E C 0.592 177.194 176.600 0.004 0.000 0.964 111 E CA 0.903 57.310 56.400 0.011 0.000 0.832 111 E CB 0.437 30.144 29.700 0.011 0.000 0.790 111 E HN 0.779 nan 8.360 nan 0.000 0.465 112 E N -1.054 119.153 120.200 0.012 0.000 2.314 112 E HA 0.406 4.756 4.350 0.000 0.000 0.272 112 E C -1.435 175.175 176.600 0.015 0.000 0.884 112 E CA -0.756 55.649 56.400 0.008 0.000 0.753 112 E CB 1.926 31.631 29.700 0.008 0.000 1.213 112 E HN 0.067 nan 8.360 nan 0.000 0.432 113 c N 1.787 120.394 118.600 0.012 0.000 2.435 113 c HA 0.972 5.542 4.570 0.000 0.000 0.333 113 c C 0.522 174.623 174.090 0.019 0.000 1.202 113 c CA -0.371 55.969 56.329 0.019 0.000 1.830 113 c CB 0.872 43.391 42.510 0.016 0.000 2.326 113 c HN 0.833 nan 8.230 nan 0.000 0.507 114 G N 0.025 108.840 108.800 0.025 0.000 2.645 114 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 114 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 114 G C -1.651 173.268 174.900 0.033 0.000 1.415 114 G CA -0.313 44.802 45.100 0.025 0.000 0.785 114 G HN 0.796 nan 8.290 nan 0.000 0.483 115 c N 0.815 119.437 118.600 0.037 0.000 2.341 115 c HA 0.717 5.287 4.570 0.000 0.000 0.338 115 c C 1.206 175.336 174.090 0.067 0.000 1.257 115 c CA -0.540 55.819 56.329 0.050 0.000 1.883 115 c CB 0.456 42.997 42.510 0.052 0.000 2.334 115 c HN 0.820 nan 8.230 nan 0.000 0.524 116 S N 0.000 115.738 115.700 0.064 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.236 58.200 0.060 0.000 1.107 116 S CB 0.000 63.210 63.200 0.017 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517