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 3lf4_1_A DATA FIRST_RESID 4 DATA SEQUENCE NMAIIKEFMR FKVHMEGSVN GHEFEIEGEG EGRPYEGTQT AKLKVTKGGP DATA SEQUENCE LPFAWDILSP QF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.575 175.510 0.108 0.000 1.280 4 N CA 0.000 53.088 53.050 0.063 0.000 0.885 4 N CB 0.000 38.520 38.487 0.055 0.000 1.341 5 M N 1.265 120.930 119.600 0.109 0.000 2.619 5 M HA 0.137 4.663 4.480 0.078 0.000 0.251 5 M C 1.901 178.256 176.300 0.092 0.000 1.106 5 M CA 0.904 56.286 55.300 0.136 0.000 1.086 5 M CB 0.064 32.691 32.600 0.043 0.000 1.465 5 M HN 0.258 nan 8.290 nan 0.000 0.506 6 A N 1.390 124.253 122.820 0.071 0.000 1.850 6 A HA -0.037 4.330 4.320 0.078 0.000 0.212 6 A C 1.976 179.604 177.584 0.074 0.000 1.208 6 A CA 0.800 52.872 52.037 0.058 0.000 0.609 6 A CB -0.620 18.404 19.000 0.040 0.000 0.860 6 A HN 0.584 nan 8.150 nan 0.000 0.448 7 I N -2.482 118.129 120.570 0.068 0.000 2.614 7 I HA 0.138 4.355 4.170 0.078 0.000 0.258 7 I C 0.176 176.334 176.117 0.069 0.000 1.189 7 I CA 0.884 62.219 61.300 0.059 0.000 1.462 7 I CB -0.140 37.885 38.000 0.042 0.000 1.092 7 I HN 0.079 nan 8.210 nan 0.000 0.442 8 I N 2.556 123.186 120.570 0.101 0.000 2.307 8 I HA 0.265 4.482 4.170 0.078 0.000 0.287 8 I C -0.060 176.189 176.117 0.220 0.000 1.054 8 I CA -0.579 60.783 61.300 0.104 0.000 1.218 8 I CB 0.745 38.762 38.000 0.029 0.000 1.398 8 I HN 0.016 nan 8.210 nan 0.000 0.475 9 K N 4.129 124.630 120.400 0.168 0.000 2.120 9 K HA 0.155 4.522 4.320 0.078 0.000 0.245 9 K C 1.214 177.990 176.600 0.294 0.000 1.024 9 K CA -0.224 56.188 56.287 0.208 0.000 0.906 9 K CB 0.570 33.165 32.500 0.159 0.000 1.051 9 K HN 0.377 nan 8.250 nan 0.000 0.491 10 E N 0.277 120.649 120.200 0.286 0.000 2.265 10 E HA -0.148 4.249 4.350 0.078 0.000 0.196 10 E C -0.089 176.691 176.600 0.301 0.000 0.996 10 E CA 0.928 57.520 56.400 0.319 0.000 0.832 10 E CB -0.018 29.802 29.700 0.200 0.000 0.756 10 E HN 0.339 nan 8.360 nan 0.000 0.491 11 F N 0.896 120.913 119.950 0.113 0.000 2.518 11 F HA 0.396 4.935 4.527 0.021 0.000 0.323 11 F C -0.792 175.052 175.800 0.074 0.000 1.129 11 F CA -0.837 57.212 58.000 0.081 0.000 0.920 11 F CB 1.018 40.053 39.000 0.058 0.000 1.160 11 F HN -0.321 nan 8.300 nan 0.000 0.440 12 M N 5.906 125.126 119.600 -0.634 0.000 2.501 12 M HA 0.482 5.009 4.480 0.078 0.000 0.293 12 M C -0.773 175.139 176.300 -0.647 0.000 1.192 12 M CA -0.530 54.493 55.300 -0.461 0.000 0.886 12 M CB 2.907 35.404 32.600 -0.170 0.000 1.710 12 M HN 0.650 nan 8.290 nan 0.000 0.457 13 R N 1.199 121.481 120.500 -0.363 0.000 2.758 13 R HA 0.872 5.259 4.340 0.078 0.000 0.265 13 R C -1.030 175.269 176.300 -0.002 0.000 1.016 13 R CA -0.485 55.475 56.100 -0.233 0.000 1.040 13 R CB 1.814 32.037 30.300 -0.128 0.000 1.152 13 R HN 0.622 nan 8.270 nan 0.000 0.503 14 F N -1.793 118.113 119.950 -0.074 0.000 2.643 14 F HA 0.632 5.202 4.527 0.073 0.000 0.314 14 F C -1.402 174.401 175.800 0.006 0.000 1.096 14 F CA -1.303 56.680 58.000 -0.029 0.000 0.953 14 F CB 1.481 40.466 39.000 -0.025 0.000 1.345 14 F HN 0.155 nan 8.300 nan 0.000 0.468 15 K N 1.722 122.306 120.400 0.306 0.000 2.316 15 K HA 0.739 5.105 4.320 0.078 0.000 0.251 15 K C -1.822 174.991 176.600 0.355 0.000 0.934 15 K CA -1.220 55.197 56.287 0.217 0.000 0.802 15 K CB 2.811 35.385 32.500 0.123 0.000 1.171 15 K HN 0.654 nan 8.250 nan 0.000 0.426 16 V N 2.674 122.790 119.914 0.336 0.000 2.709 16 V HA 0.389 4.556 4.120 0.078 0.000 0.308 16 V C -1.789 174.491 176.094 0.310 0.000 1.062 16 V CA -0.529 61.977 62.300 0.343 0.000 0.901 16 V CB 1.659 33.758 31.823 0.460 0.000 1.003 16 V HN 0.886 nan 8.190 nan 0.000 0.425 17 H N 6.269 125.446 119.070 0.179 0.000 2.547 17 H HA 0.661 5.263 4.556 0.076 0.000 0.342 17 H C -0.772 174.651 175.328 0.157 0.000 1.048 17 H CA -0.492 55.646 56.048 0.151 0.000 1.204 17 H CB 1.579 31.396 29.762 0.092 0.000 1.493 17 H HN 0.796 nan 8.280 nan 0.000 0.511 18 M N 4.534 123.938 119.600 -0.326 0.000 2.311 18 M HA 0.360 4.886 4.480 0.078 0.000 0.325 18 M C -1.316 174.661 176.300 -0.538 0.000 1.061 18 M CA -0.587 54.539 55.300 -0.289 0.000 0.957 18 M CB 1.353 33.989 32.600 0.060 0.000 1.646 18 M HN 0.821 nan 8.290 nan 0.000 0.434 19 E N 3.016 122.944 120.200 -0.454 0.000 2.222 19 E HA 0.776 5.173 4.350 0.078 0.000 0.267 19 E C -1.137 175.176 176.600 -0.478 0.000 0.884 19 E CA -0.619 55.528 56.400 -0.422 0.000 0.764 19 E CB 2.170 31.754 29.700 -0.193 0.000 1.169 19 E HN 0.929 nan 8.360 nan 0.000 0.413 20 G N 1.122 109.441 108.800 -0.802 0.000 2.600 20 G HA2 0.545 4.552 3.960 0.078 0.000 0.293 20 G HA3 0.545 4.552 3.960 0.078 0.000 0.293 20 G C -1.421 173.171 174.900 -0.514 0.000 1.408 20 G CA -0.413 44.265 45.100 -0.704 0.000 0.782 20 G HN 0.584 nan 8.290 nan 0.000 0.482 21 S N -1.630 114.036 115.700 -0.057 0.000 2.536 21 S HA 0.754 5.270 4.470 0.078 0.000 0.271 21 S C -1.410 173.285 174.600 0.158 0.000 1.134 21 S CA -0.713 57.601 58.200 0.189 0.000 0.897 21 S CB 1.907 65.155 63.200 0.080 0.000 1.094 21 S HN 1.114 nan 8.310 nan 0.000 0.473 22 V N 2.592 122.588 119.914 0.137 0.000 2.540 22 V HA 0.503 4.670 4.120 0.078 0.000 0.302 22 V C -0.211 175.882 176.094 -0.001 0.000 1.035 22 V CA -0.897 61.312 62.300 -0.151 0.000 0.873 22 V CB 1.173 32.503 31.823 -0.821 0.000 0.992 22 V HN 1.057 nan 8.190 nan 0.000 0.428 23 N N 3.719 122.404 118.700 -0.024 0.000 2.708 23 N HA -0.232 4.555 4.740 0.078 0.000 0.251 23 N C 1.189 176.747 175.510 0.080 0.000 1.017 23 N CA 1.856 54.922 53.050 0.027 0.000 0.742 23 N CB -0.960 37.547 38.487 0.035 0.000 0.943 23 N HN 1.500 nan 8.380 nan 0.000 0.539 24 G N -1.655 107.195 108.800 0.083 0.000 2.225 24 G HA2 -0.373 3.633 3.960 0.078 0.000 0.254 24 G HA3 -0.373 3.633 3.960 0.078 0.000 0.254 24 G C -0.070 174.916 174.900 0.144 0.000 0.988 24 G CA 0.483 45.637 45.100 0.090 0.000 0.625 24 G HN 0.836 nan 8.290 nan 0.000 0.527 25 H N 2.072 121.221 119.070 0.131 0.000 2.934 25 H HA 0.548 5.150 4.556 0.077 0.000 0.273 25 H C 0.505 176.003 175.328 0.285 0.000 1.121 25 H CA -0.189 55.977 56.048 0.197 0.000 1.451 25 H CB 0.282 30.193 29.762 0.248 0.000 1.469 25 H HN 0.461 nan 8.280 nan 0.000 0.476 26 E N 4.914 125.232 120.200 0.196 0.000 2.366 26 E HA 0.240 4.636 4.350 0.078 0.000 0.266 26 E C -0.802 176.038 176.600 0.399 0.000 1.051 26 E CA -0.341 56.183 56.400 0.207 0.000 0.884 26 E CB 1.264 30.989 29.700 0.041 0.000 1.006 26 E HN 0.520 nan 8.360 nan 0.000 0.417 27 F N -1.361 118.702 119.950 0.188 0.000 2.741 27 F HA 0.529 5.102 4.527 0.076 0.000 0.311 27 F C -1.253 174.625 175.800 0.131 0.000 1.149 27 F CA -0.998 57.123 58.000 0.201 0.000 0.930 27 F CB 1.349 40.526 39.000 0.294 0.000 1.312 27 F HN 0.245 nan 8.300 nan 0.000 0.450 28 E N 1.860 122.196 120.200 0.227 0.000 2.367 28 E HA 0.736 5.132 4.350 0.078 0.000 0.273 28 E C -1.514 175.253 176.600 0.279 0.000 0.903 28 E CA -0.989 55.467 56.400 0.093 0.000 0.764 28 E CB 3.432 33.191 29.700 0.099 0.000 1.252 28 E HN 0.630 nan 8.360 nan 0.000 0.446 29 I N 1.662 122.352 120.570 0.199 0.000 2.607 29 I HA 0.272 4.489 4.170 0.078 0.000 0.290 29 I C -0.778 175.454 176.117 0.193 0.000 1.129 29 I CA -0.744 60.721 61.300 0.274 0.000 1.042 29 I CB 2.024 40.297 38.000 0.453 0.000 1.242 29 I HN 0.283 nan 8.210 nan 0.000 0.421 30 E N 3.920 124.227 120.200 0.178 0.000 2.212 30 E HA 0.761 5.158 4.350 0.078 0.000 0.268 30 E C -0.446 176.207 176.600 0.090 0.000 0.902 30 E CA -0.531 55.971 56.400 0.170 0.000 0.779 30 E CB 2.885 32.679 29.700 0.158 0.000 1.172 30 E HN 0.839 nan 8.360 nan 0.000 0.409 31 G N 1.008 109.860 108.800 0.087 0.000 2.682 31 G HA2 0.653 4.659 3.960 0.078 0.000 0.290 31 G HA3 0.653 4.659 3.960 0.078 0.000 0.290 31 G C -1.405 173.493 174.900 -0.002 0.000 1.425 31 G CA -0.785 44.321 45.100 0.010 0.000 0.807 31 G HN 0.454 nan 8.290 nan 0.000 0.482 32 E N -1.315 118.811 120.200 -0.122 0.000 2.372 32 E HA 0.697 5.094 4.350 0.078 0.000 0.279 32 E C -0.348 175.919 176.600 -0.555 0.000 0.946 32 E CA -1.076 55.152 56.400 -0.287 0.000 0.769 32 E CB 1.975 31.571 29.700 -0.174 0.000 1.230 32 E HN 1.073 nan 8.360 nan 0.000 0.442 33 G N 0.775 108.880 108.800 -1.159 0.000 2.827 33 G HA2 0.706 4.713 3.960 0.078 0.000 0.296 33 G HA3 0.706 4.713 3.960 0.078 0.000 0.296 33 G C -1.522 172.907 174.900 -0.785 0.000 1.362 33 G CA -0.634 43.785 45.100 -1.134 0.000 0.809 33 G HN 0.808 nan 8.290 nan 0.000 0.522 34 E N -1.918 118.070 120.200 -0.354 0.000 2.401 34 E HA 0.667 5.063 4.350 0.078 0.000 0.280 34 E C -0.436 176.119 176.600 -0.075 0.000 1.039 34 E CA -0.733 55.528 56.400 -0.232 0.000 0.814 34 E CB 1.584 31.224 29.700 -0.101 0.000 1.275 34 E HN 1.571 nan 8.360 nan 0.000 0.448 35 G N 0.504 109.182 108.800 -0.204 0.000 2.427 35 G HA2 0.383 4.389 3.960 0.078 0.000 0.306 35 G HA3 0.383 4.389 3.960 0.078 0.000 0.306 35 G C -1.517 173.361 174.900 -0.037 0.000 1.280 35 G CA -1.009 44.080 45.100 -0.019 0.000 0.837 35 G HN 0.292 nan 8.290 nan 0.000 0.482 36 R N 0.877 121.413 120.500 0.060 0.000 2.363 36 R HA 0.319 4.705 4.340 0.078 0.000 0.297 36 R C -2.195 174.130 176.300 0.041 0.000 1.208 36 R CA -1.581 54.581 56.100 0.103 0.000 1.121 36 R CB 1.975 32.369 30.300 0.156 0.000 1.124 36 R HN 0.182 nan 8.270 nan 0.000 0.561 37 P HA -0.168 nan 4.420 nan 0.000 0.216 37 P C 0.672 177.826 177.300 -0.242 0.000 1.154 37 P CA 1.548 64.517 63.100 -0.218 0.000 0.865 37 P CB 0.072 31.523 31.700 -0.415 0.000 0.789 38 Y N -0.670 119.646 120.300 0.028 0.000 2.519 38 Y HA 0.005 4.599 4.550 0.073 0.000 0.287 38 Y C 2.038 177.955 175.900 0.028 0.000 1.128 38 Y CA 0.672 58.788 58.100 0.026 0.000 1.282 38 Y CB -0.660 37.817 38.460 0.028 0.000 1.027 38 Y HN 0.081 nan 8.280 nan 0.000 0.551 39 E N -0.739 119.558 120.200 0.163 0.000 2.447 39 E HA 0.142 4.538 4.350 0.078 0.000 0.195 39 E C 1.494 178.135 176.600 0.069 0.000 1.028 39 E CA 0.471 56.937 56.400 0.110 0.000 0.876 39 E CB 0.203 29.967 29.700 0.107 0.000 0.885 39 E HN 0.455 nan 8.360 nan 0.000 0.500 40 G N 2.329 111.155 108.800 0.044 0.000 2.137 40 G HA2 -0.274 3.733 3.960 0.078 0.000 0.237 40 G HA3 -0.274 3.733 3.960 0.078 0.000 0.237 40 G C 0.317 175.237 174.900 0.033 0.000 1.002 40 G CA 0.633 45.747 45.100 0.024 0.000 0.702 40 G HN 0.353 nan 8.290 nan 0.000 0.515 41 T N -2.626 111.956 114.554 0.047 0.000 2.907 41 T HA 0.807 5.203 4.350 0.078 0.000 0.292 41 T C -0.681 174.062 174.700 0.071 0.000 1.043 41 T CA 0.295 62.430 62.100 0.060 0.000 1.003 41 T CB 2.591 71.500 68.868 0.068 0.000 1.084 41 T HN 1.459 nan 8.240 nan 0.000 0.483 42 Q N 0.079 119.931 119.800 0.086 0.000 2.578 42 Q HA 0.635 5.022 4.340 0.078 0.000 0.284 42 Q C -1.587 174.487 176.000 0.123 0.000 0.960 42 Q CA -1.198 54.675 55.803 0.117 0.000 0.809 42 Q CB 1.487 30.322 28.738 0.162 0.000 1.462 42 Q HN 0.879 nan 8.270 nan 0.000 0.392 43 T N -1.652 112.975 114.554 0.121 0.000 2.906 43 T HA 0.944 5.341 4.350 0.078 0.000 0.295 43 T C -0.789 173.954 174.700 0.072 0.000 1.075 43 T CA -0.326 61.828 62.100 0.090 0.000 1.005 43 T CB 1.915 70.814 68.868 0.051 0.000 1.136 43 T HN 1.011 nan 8.240 nan 0.000 0.498 44 A N 1.401 124.259 122.820 0.063 0.000 2.515 44 A HA 0.814 5.180 4.320 0.078 0.000 0.298 44 A C -0.902 176.657 177.584 -0.043 0.000 1.059 44 A CA -1.006 51.033 52.037 0.004 0.000 0.698 44 A CB 1.811 20.916 19.000 0.175 0.000 1.289 44 A HN 0.962 nan 8.150 nan 0.000 0.404 45 K N 2.479 122.819 120.400 -0.099 0.000 2.413 45 K HA 0.585 4.952 4.320 0.078 0.000 0.257 45 K C -1.536 174.991 176.600 -0.121 0.000 0.946 45 K CA -0.582 55.642 56.287 -0.105 0.000 0.823 45 K CB 0.758 33.200 32.500 -0.095 0.000 1.109 45 K HN 0.547 nan 8.250 nan 0.000 0.427 46 L N 3.695 124.829 121.223 -0.148 0.000 2.334 46 L HA 0.542 4.928 4.340 0.078 0.000 0.276 46 L C -0.394 176.420 176.870 -0.092 0.000 1.014 46 L CA -0.700 54.054 54.840 -0.143 0.000 0.815 46 L CB 1.391 43.333 42.059 -0.195 0.000 1.268 46 L HN 0.661 nan 8.230 nan 0.000 0.428 47 K N 1.809 122.203 120.400 -0.011 0.000 2.443 47 K HA 0.533 4.900 4.320 0.078 0.000 0.252 47 K C -0.973 175.694 176.600 0.111 0.000 0.933 47 K CA -0.830 55.467 56.287 0.016 0.000 0.792 47 K CB 2.877 35.381 32.500 0.007 0.000 1.185 47 K HN 0.186 nan 8.250 nan 0.000 0.425 48 V N 2.884 122.877 119.914 0.132 0.000 2.521 48 V HA -0.022 4.144 4.120 0.078 0.000 0.286 48 V C 1.309 177.492 176.094 0.147 0.000 1.034 48 V CA 0.516 62.933 62.300 0.195 0.000 1.045 48 V CB 0.719 32.650 31.823 0.180 0.000 0.974 48 V HN 1.059 nan 8.190 nan 0.000 0.480 49 T N 1.533 116.190 114.554 0.173 0.000 2.978 49 T HA 0.291 4.688 4.350 0.078 0.000 0.248 49 T C 0.438 175.218 174.700 0.134 0.000 1.018 49 T CA -0.092 62.089 62.100 0.134 0.000 1.026 49 T CB 0.366 69.316 68.868 0.136 0.000 1.032 49 T HN 0.544 nan 8.240 nan 0.000 0.485 50 K N 0.277 120.781 120.400 0.173 0.000 2.469 50 K HA 0.577 4.944 4.320 0.078 0.000 0.254 50 K C 0.344 177.089 176.600 0.242 0.000 0.939 50 K CA -0.702 55.683 56.287 0.164 0.000 0.812 50 K CB 2.027 34.607 32.500 0.133 0.000 1.301 50 K HN 0.150 nan 8.250 nan 0.000 0.433 51 G N 0.707 109.639 108.800 0.220 0.000 2.176 51 G HA2 -0.233 3.773 3.960 0.078 0.000 0.253 51 G HA3 -0.233 3.773 3.960 0.078 0.000 0.253 51 G C 0.361 175.488 174.900 0.378 0.000 0.979 51 G CA -0.062 45.239 45.100 0.335 0.000 0.641 51 G HN 0.860 nan 8.290 nan 0.000 0.530 52 G N 0.241 109.167 108.800 0.211 0.000 2.476 52 G HA2 0.677 4.683 3.960 0.078 0.000 0.286 52 G HA3 0.677 4.683 3.960 0.078 0.000 0.286 52 G C -1.186 173.767 174.900 0.088 0.000 1.177 52 G CA -0.393 44.775 45.100 0.114 0.000 0.870 52 G HN 0.311 nan 8.290 nan 0.000 0.528 53 P HA 0.346 nan 4.420 nan 0.000 0.274 53 P C -0.453 176.771 177.300 -0.127 0.000 1.237 53 P CA -0.541 62.535 63.100 -0.040 0.000 0.793 53 P CB 0.827 32.497 31.700 -0.051 0.000 0.977 54 L N 2.961 124.009 121.223 -0.292 0.000 2.326 54 L HA 0.295 4.681 4.340 0.078 0.000 0.278 54 L C -1.120 175.385 176.870 -0.609 0.000 1.092 54 L CA -1.418 53.028 54.840 -0.657 0.000 0.810 54 L CB 0.791 42.212 42.059 -1.064 0.000 1.153 54 L HN 0.367 nan 8.230 nan 0.000 0.439 55 P HA 0.031 nan 4.420 nan 0.000 0.253 55 P C -0.563 176.664 177.300 -0.121 0.000 1.260 55 P CA 0.426 63.379 63.100 -0.245 0.000 0.800 55 P CB -0.134 31.500 31.700 -0.109 0.000 1.162 56 F N -1.870 117.988 119.950 -0.154 0.000 2.620 56 F HA 0.808 5.381 4.527 0.077 0.000 0.320 56 F C -0.295 175.468 175.800 -0.062 0.000 1.069 56 F CA -2.544 55.393 58.000 -0.104 0.000 0.953 56 F CB 0.322 39.245 39.000 -0.129 0.000 1.322 56 F HN -0.207 nan 8.300 nan 0.000 0.479 57 A N 2.503 125.460 122.820 0.227 0.000 2.566 57 A HA -0.045 4.322 4.320 0.078 0.000 0.245 57 A C 0.765 178.493 177.584 0.241 0.000 1.056 57 A CA -0.101 52.041 52.037 0.175 0.000 0.757 57 A CB -0.426 18.656 19.000 0.136 0.000 0.979 57 A HN 1.070 nan 8.150 nan 0.000 0.508 58 W N 2.541 123.852 121.300 0.017 0.000 2.421 58 W HA -0.136 4.568 4.660 0.074 0.000 0.270 58 W C 0.169 176.749 176.519 0.102 0.000 1.233 58 W CA 1.762 59.132 57.345 0.043 0.000 1.226 58 W CB -0.028 29.430 29.460 -0.004 0.000 1.121 58 W HN 0.831 nan 8.180 nan 0.000 0.579 59 D N 1.130 121.638 120.400 0.180 0.000 2.309 59 D HA -0.191 4.496 4.640 0.078 0.000 0.212 59 D C 1.952 178.244 176.300 -0.014 0.000 0.968 59 D CA 1.757 55.818 54.000 0.101 0.000 0.882 59 D CB -0.463 40.401 40.800 0.106 0.000 0.918 59 D HN 0.499 nan 8.370 nan 0.000 0.503 60 I N -2.863 117.679 120.570 -0.046 0.000 3.251 60 I HA -0.000 4.217 4.170 0.078 0.000 0.277 60 I C 1.716 177.717 176.117 -0.194 0.000 1.268 60 I CA 0.487 61.725 61.300 -0.103 0.000 1.449 60 I CB -0.090 37.841 38.000 -0.115 0.000 1.083 60 I HN -0.134 nan 8.210 nan 0.000 0.464 61 L N 0.965 122.002 121.223 -0.310 0.000 2.357 61 L HA 0.051 4.438 4.340 0.078 0.000 0.211 61 L C 2.864 179.491 176.870 -0.406 0.000 1.075 61 L CA 0.888 55.450 54.840 -0.464 0.000 0.830 61 L CB -0.495 41.142 42.059 -0.704 0.000 0.996 61 L HN 0.344 nan 8.230 nan 0.000 0.467 62 S N 0.742 116.300 115.700 -0.238 0.000 2.374 62 S HA -0.110 4.406 4.470 0.078 0.000 0.227 62 S C -0.472 174.174 174.600 0.076 0.000 1.037 62 S CA 1.111 59.382 58.200 0.119 0.000 1.024 62 S CB -2.031 61.316 63.200 0.244 0.000 0.861 62 S HN 0.259 nan 8.310 nan 0.000 0.456 63 P HA 0.031 nan 4.420 nan 0.000 0.230 63 P C 1.041 178.268 177.300 -0.120 0.000 1.158 63 P CA 0.785 63.857 63.100 -0.047 0.000 0.769 63 P CB -0.129 31.535 31.700 -0.061 0.000 0.807 64 Q N -1.419 118.220 119.800 -0.269 0.000 2.398 64 Q HA 0.129 4.516 4.340 0.078 0.000 0.204 64 Q C 0.729 176.487 176.000 -0.403 0.000 0.932 64 Q CA 0.504 56.077 55.803 -0.384 0.000 0.916 64 Q CB -0.338 28.078 28.738 -0.536 0.000 1.024 64 Q HN 0.344 nan 8.270 nan 0.000 0.504 65 F N 0.000 119.946 119.950 -0.007 0.000 0.000 65 F HA 0.000 4.573 4.527 0.077 0.000 0.000 65 F CA 0.000 58.025 58.000 0.041 0.000 0.000 65 F CB 0.000 39.092 39.000 0.153 0.000 0.000 65 F HN 0.000 nan 8.300 nan 0.000 0.000