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 2gyb_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.313 176.300 0.021 0.000 0.000 1 M CA 0.000 55.313 55.300 0.021 0.000 0.000 1 M CB 0.000 32.609 32.600 0.015 0.000 0.000 2 V N 5.836 125.771 119.914 0.035 0.000 2.450 2 V HA 0.468 4.588 4.120 0.000 0.000 0.281 2 V C -0.342 175.756 176.094 0.007 0.000 1.019 2 V CA 1.277 63.595 62.300 0.029 0.000 1.062 2 V CB 0.976 32.853 31.823 0.090 0.000 0.979 2 V HN 0.935 nan 8.190 nan 0.000 0.477 3 T N 7.820 122.358 114.554 -0.027 0.000 2.908 3 T HA 0.586 4.936 4.350 0.000 0.000 0.290 3 T C -0.321 174.333 174.700 -0.077 0.000 1.034 3 T CA -0.359 61.720 62.100 -0.035 0.000 1.010 3 T CB 1.626 70.482 68.868 -0.021 0.000 1.068 3 T HN 0.528 nan 8.240 nan 0.000 0.481 4 I N 3.594 124.122 120.570 -0.070 0.000 2.388 4 I HA 0.410 4.580 4.170 0.000 0.000 0.281 4 I C 0.625 176.706 176.117 -0.060 0.000 1.046 4 I CA -0.691 60.552 61.300 -0.095 0.000 1.187 4 I CB 0.381 38.326 38.000 -0.091 0.000 1.351 4 I HN 0.544 nan 8.210 nan 0.000 0.472 5 R N 4.818 125.288 120.500 -0.050 0.000 3.228 5 R HA 0.839 5.179 4.340 0.000 0.000 0.229 5 R C -1.325 174.978 176.300 0.005 0.000 1.583 5 R CA -1.015 55.073 56.100 -0.021 0.000 1.035 5 R CB 0.734 31.030 30.300 -0.006 0.000 1.696 5 R HN 0.120 nan 8.270 nan 0.000 0.523 6 L N 0.649 121.911 121.223 0.066 0.000 2.317 6 L HA 0.548 4.888 4.340 0.000 0.000 0.281 6 L C -0.408 176.539 176.870 0.127 0.000 1.024 6 L CA -0.574 54.368 54.840 0.169 0.000 0.810 6 L CB 1.822 44.095 42.059 0.355 0.000 1.240 6 L HN 0.833 nan 8.230 nan 0.000 0.427 7 A N 3.409 126.248 122.820 0.032 0.000 2.341 7 A HA 0.450 4.770 4.320 0.000 0.000 0.326 7 A C 0.207 177.640 177.584 -0.252 0.000 1.402 7 A CA -0.572 51.365 52.037 -0.166 0.000 0.957 7 A CB -0.093 18.690 19.000 -0.361 0.000 1.151 7 A HN 0.715 nan 8.150 nan 0.000 0.533 8 R N 2.553 122.872 120.500 -0.301 0.000 2.343 8 R HA 0.122 4.462 4.340 0.000 0.000 0.326 8 R C -0.377 175.735 176.300 -0.313 0.000 1.055 8 R CA -0.112 55.694 56.100 -0.491 0.000 0.961 8 R CB 0.037 29.977 30.300 -0.600 0.000 0.978 8 R HN 0.843 nan 8.270 nan 0.000 0.443 9 H N 2.968 121.924 119.070 -0.191 0.000 2.556 9 H HA 0.117 4.673 4.556 0.000 0.000 0.268 9 H C 1.022 176.288 175.328 -0.104 0.000 0.996 9 H CA 0.639 56.637 56.048 -0.084 0.000 1.157 9 H CB 0.031 29.807 29.762 0.023 0.000 1.355 9 H HN 0.881 nan 8.280 nan 0.000 0.597 10 G N 0.945 109.692 108.800 -0.088 0.000 2.937 10 G HA2 0.063 4.023 3.960 0.000 0.000 0.313 10 G HA3 0.063 4.023 3.960 0.000 0.000 0.313 10 G C -0.188 174.670 174.900 -0.070 0.000 0.257 10 G CA 0.641 45.661 45.100 -0.132 0.000 1.209 10 G HN 0.618 nan 8.290 nan 0.000 0.211 11 A N 2.887 125.660 122.820 -0.079 0.000 2.539 11 A HA 0.778 5.098 4.320 0.000 0.000 0.296 11 A C -0.071 177.472 177.584 -0.067 0.000 1.073 11 A CA -1.045 50.963 52.037 -0.049 0.000 0.700 11 A CB 1.215 20.207 19.000 -0.014 0.000 1.296 11 A HN 0.610 nan 8.150 nan 0.000 0.405 12 K N 2.085 122.457 120.400 -0.046 0.000 2.366 12 K HA 0.097 4.417 4.320 0.000 0.000 0.272 12 K C -0.262 176.304 176.600 -0.057 0.000 1.151 12 K CA 0.993 57.253 56.287 -0.045 0.000 1.173 12 K CB -0.780 31.702 32.500 -0.030 0.000 0.853 12 K HN 0.595 nan 8.250 nan 0.000 0.473 13 K N 1.476 121.830 120.400 -0.077 0.000 3.239 13 K HA -0.251 4.069 4.320 0.000 0.000 0.270 13 K C -0.398 176.122 176.600 -0.135 0.000 1.083 13 K CA 0.535 56.767 56.287 -0.091 0.000 0.782 13 K CB -1.090 31.376 32.500 -0.057 0.000 1.290 13 K HN 0.656 nan 8.250 nan 0.000 0.474 14 R N 0.366 120.734 120.500 -0.219 0.000 3.066 14 R HA 0.084 4.424 4.340 0.000 0.000 0.201 14 R C -3.033 172.908 176.300 -0.598 0.000 1.606 14 R CA -0.964 54.903 56.100 -0.388 0.000 1.062 14 R CB 0.929 31.146 30.300 -0.137 0.000 1.545 14 R HN -0.093 nan 8.270 nan 0.000 0.543 15 P HA 0.321 nan 4.420 nan 0.000 0.291 15 P C -1.263 175.580 177.300 -0.762 0.000 1.378 15 P CA -0.279 62.487 63.100 -0.556 0.000 0.853 15 P CB 0.423 31.965 31.700 -0.262 0.000 1.002 16 F N 3.107 123.029 119.950 -0.047 0.000 2.562 16 F HA 0.375 4.902 4.527 0.000 0.000 0.319 16 F C -0.232 175.676 175.800 0.181 0.000 1.154 16 F CA -0.851 57.153 58.000 0.007 0.000 0.931 16 F CB 1.413 40.274 39.000 -0.232 0.000 1.198 16 F HN 0.187 nan 8.300 nan 0.000 0.444 17 Y N 1.371 121.909 120.300 0.396 0.000 2.387 17 Y HA 0.482 5.032 4.550 0.000 0.000 0.336 17 Y C 0.095 176.249 175.900 0.424 0.000 1.067 17 Y CA -1.055 57.286 58.100 0.402 0.000 1.114 17 Y CB 1.629 40.345 38.460 0.427 0.000 1.208 17 Y HN 0.502 nan 8.280 nan 0.000 0.458 18 Q N 2.795 122.844 119.800 0.414 0.000 2.462 18 Q HA 0.367 4.707 4.340 0.000 0.000 0.247 18 Q C -1.159 174.908 176.000 0.111 0.000 1.044 18 Q CA -0.674 55.298 55.803 0.283 0.000 0.803 18 Q CB 1.255 30.077 28.738 0.140 0.000 1.190 18 Q HN 0.706 nan 8.270 nan 0.000 0.507 19 V N 5.880 125.875 119.914 0.135 0.000 2.442 19 V HA 0.094 4.214 4.120 0.000 0.000 0.272 19 V C -0.742 175.337 176.094 -0.025 0.000 0.989 19 V CA 0.667 62.991 62.300 0.039 0.000 1.123 19 V CB 0.050 31.883 31.823 0.016 0.000 1.008 19 V HN 0.521 nan 8.190 nan 0.000 0.469 20 V N 6.275 126.148 119.914 -0.069 0.000 2.914 20 V HA 0.466 4.586 4.120 0.000 0.000 0.314 20 V C -0.238 175.758 176.094 -0.163 0.000 1.084 20 V CA -0.766 61.472 62.300 -0.102 0.000 0.963 20 V CB 2.368 34.121 31.823 -0.117 0.000 1.025 20 V HN 0.532 nan 8.190 nan 0.000 0.432 21 V N 2.978 122.707 119.914 -0.309 0.000 2.334 21 V HA 0.811 4.931 4.120 0.000 0.000 0.267 21 V C 0.357 176.223 176.094 -0.379 0.000 1.040 21 V CA 0.046 62.045 62.300 -0.501 0.000 0.866 21 V CB 0.474 31.564 31.823 -1.221 0.000 1.019 21 V HN 1.059 nan 8.190 nan 0.000 0.468 22 A N 3.571 126.277 122.820 -0.189 0.000 2.569 22 A HA 0.643 4.963 4.320 0.000 0.000 0.290 22 A C -0.703 176.851 177.584 -0.050 0.000 1.136 22 A CA -0.688 51.298 52.037 -0.086 0.000 0.710 22 A CB 1.383 20.388 19.000 0.009 0.000 1.303 22 A HN 0.627 nan 8.150 nan 0.000 0.413 23 D N 0.287 120.678 120.400 -0.014 0.000 2.414 23 D HA 0.075 4.715 4.640 0.000 0.000 0.242 23 D C 1.294 177.595 176.300 0.001 0.000 1.129 23 D CA 0.790 54.792 54.000 0.002 0.000 0.885 23 D CB 1.580 42.389 40.800 0.014 0.000 1.198 23 D HN 0.414 nan 8.370 nan 0.000 0.437 24 S N 3.366 119.068 115.700 0.003 0.000 2.419 24 S HA -0.144 4.326 4.470 0.000 0.000 0.233 24 S C 1.795 176.398 174.600 0.005 0.000 1.016 24 S CA 1.028 59.229 58.200 0.002 0.000 0.974 24 S CB 0.089 63.292 63.200 0.004 0.000 0.786 24 S HN 0.471 nan 8.310 nan 0.000 0.492 25 R N 1.247 121.752 120.500 0.008 0.000 2.070 25 R HA 0.041 4.381 4.340 0.000 0.000 0.233 25 R C 0.622 176.928 176.300 0.009 0.000 1.137 25 R CA 0.857 56.962 56.100 0.009 0.000 0.945 25 R CB -0.588 29.718 30.300 0.010 0.000 0.845 25 R HN 0.431 nan 8.270 nan 0.000 0.430 26 N N 1.243 119.950 118.700 0.012 0.000 2.283 26 N HA -0.036 4.704 4.740 0.000 0.000 0.236 26 N C -0.077 175.441 175.510 0.013 0.000 1.252 26 N CA 0.515 53.574 53.050 0.015 0.000 0.856 26 N CB 0.371 38.872 38.487 0.024 0.000 1.099 26 N HN 0.216 nan 8.380 nan 0.000 0.444 27 A N 1.819 124.647 122.820 0.013 0.000 2.409 27 A HA 0.001 4.321 4.320 0.000 0.000 0.246 27 A C 1.566 179.151 177.584 0.003 0.000 1.099 27 A CA -0.016 52.025 52.037 0.007 0.000 0.789 27 A CB 0.207 19.211 19.000 0.005 0.000 1.053 27 A HN 0.830 nan 8.150 nan 0.000 0.503 28 R N -0.007 120.489 120.500 -0.006 0.000 2.120 28 R HA -0.087 4.253 4.340 0.000 0.000 0.234 28 R C 0.167 176.441 176.300 -0.042 0.000 1.123 28 R CA 1.910 58.000 56.100 -0.017 0.000 0.975 28 R CB -0.333 29.959 30.300 -0.015 0.000 0.866 28 R HN 0.750 nan 8.270 nan 0.000 0.446 29 N N 0.703 119.379 118.700 -0.040 0.000 2.480 29 N HA 0.171 4.911 4.740 0.000 0.000 0.281 29 N C -0.394 175.112 175.510 -0.007 0.000 1.381 29 N CA -0.378 52.635 53.050 -0.062 0.000 0.903 29 N CB 1.464 39.903 38.487 -0.081 0.000 1.274 29 N HN 0.308 nan 8.380 nan 0.000 0.505 30 G N 0.330 109.147 108.800 0.029 0.000 2.641 30 G HA2 0.220 4.180 3.960 0.000 0.000 0.239 30 G HA3 0.220 4.180 3.960 0.000 0.000 0.239 30 G C -0.287 174.698 174.900 0.143 0.000 1.402 30 G CA -0.547 44.590 45.100 0.062 0.000 1.046 30 G HN 0.169 nan 8.290 nan 0.000 0.565 31 R N 0.079 120.640 120.500 0.102 0.000 2.351 31 R HA 0.240 4.580 4.340 0.000 0.000 0.318 31 R C -0.567 175.801 176.300 0.113 0.000 1.055 31 R CA -0.252 55.896 56.100 0.080 0.000 0.968 31 R CB -0.247 30.046 30.300 -0.012 0.000 0.974 31 R HN 0.332 nan 8.270 nan 0.000 0.439 32 F N 3.848 123.779 119.950 -0.031 0.000 2.440 32 F HA 0.372 4.899 4.527 0.000 0.000 0.328 32 F C 0.839 176.616 175.800 -0.038 0.000 1.070 32 F CA -1.376 56.595 58.000 -0.048 0.000 1.011 32 F CB 0.346 39.311 39.000 -0.059 0.000 1.226 32 F HN 0.183 nan 8.300 nan 0.000 0.491 33 I N -0.033 120.532 120.570 -0.008 0.000 2.235 33 I HA 0.052 4.222 4.170 0.000 0.000 0.241 33 I C 0.417 176.517 176.117 -0.028 0.000 1.085 33 I CA 1.321 62.585 61.300 -0.060 0.000 1.378 33 I CB -0.816 37.145 38.000 -0.064 0.000 1.076 33 I HN 0.857 nan 8.210 nan 0.000 0.415 34 E N 1.241 121.481 120.200 0.066 0.000 2.451 34 E HA 0.191 4.541 4.350 0.000 0.000 0.295 34 E C -0.724 175.998 176.600 0.205 0.000 0.966 34 E CA -0.743 55.765 56.400 0.180 0.000 0.808 34 E CB 1.626 31.476 29.700 0.250 0.000 1.242 34 E HN 0.074 nan 8.360 nan 0.000 0.412 35 R N 3.316 124.002 120.500 0.310 0.000 2.490 35 R HA 0.244 4.584 4.340 0.000 0.000 0.280 35 R C -0.123 176.244 176.300 0.112 0.000 1.077 35 R CA -0.311 55.888 56.100 0.166 0.000 1.065 35 R CB 1.268 31.672 30.300 0.174 0.000 1.003 35 R HN 0.343 nan 8.270 nan 0.000 0.470 36 V N 0.441 120.384 119.914 0.048 0.000 3.645 36 V HA 0.352 4.472 4.120 0.000 0.000 0.275 36 V C 0.479 176.566 176.094 -0.011 0.000 1.356 36 V CA 1.145 63.471 62.300 0.045 0.000 1.051 36 V CB 0.198 32.040 31.823 0.032 0.000 0.828 36 V HN 1.102 nan 8.190 nan 0.000 0.441 37 G N 0.181 108.966 108.800 -0.025 0.000 2.356 37 G HA2 0.401 4.361 3.960 0.000 0.000 0.281 37 G HA3 0.401 4.361 3.960 0.000 0.000 0.281 37 G C -1.483 173.404 174.900 -0.022 0.000 1.246 37 G CA -0.005 44.998 45.100 -0.161 0.000 0.889 37 G HN 0.583 nan 8.290 nan 0.000 0.486 38 F N -2.051 117.960 119.950 0.102 0.000 2.685 38 F HA 0.917 5.444 4.527 0.000 0.000 0.315 38 F C -1.700 174.255 175.800 0.258 0.000 1.126 38 F CA -2.531 55.559 58.000 0.149 0.000 0.950 38 F CB 1.823 40.853 39.000 0.050 0.000 1.360 38 F HN 0.734 nan 8.300 nan 0.000 0.469 39 F N 1.718 121.961 119.950 0.489 0.000 2.574 39 F HA 0.486 5.013 4.527 0.000 0.000 0.313 39 F C -1.715 174.326 175.800 0.402 0.000 1.130 39 F CA -1.199 57.017 58.000 0.360 0.000 0.936 39 F CB 2.050 41.172 39.000 0.203 0.000 1.219 39 F HN 0.792 nan 8.300 nan 0.000 0.445 40 N N 7.566 126.053 118.700 -0.355 0.000 2.626 40 N HA 0.352 5.092 4.740 0.000 0.000 0.249 40 N C -2.302 172.776 175.510 -0.719 0.000 1.021 40 N CA -1.945 50.925 53.050 -0.300 0.000 0.886 40 N CB 1.903 40.432 38.487 0.071 0.000 1.149 40 N HN 0.255 nan 8.380 nan 0.000 0.517 41 P HA -0.186 nan 4.420 nan 0.000 0.216 41 P C 1.098 178.277 177.300 -0.202 0.000 1.157 41 P CA 0.862 63.630 63.100 -0.554 0.000 0.880 41 P CB 0.275 31.808 31.700 -0.278 0.000 0.791 42 I N -1.798 118.676 120.570 -0.161 0.000 3.030 42 I HA 0.262 4.432 4.170 0.000 0.000 0.270 42 I C 0.628 176.724 176.117 -0.034 0.000 1.211 42 I CA 0.367 61.622 61.300 -0.074 0.000 1.479 42 I CB -0.927 37.027 38.000 -0.077 0.000 1.105 42 I HN -0.015 nan 8.210 nan 0.000 0.447 43 A N 0.154 122.958 122.820 -0.027 0.000 2.739 43 A HA -0.272 4.048 4.320 0.000 0.000 0.296 43 A C 1.775 179.375 177.584 0.028 0.000 1.488 43 A CA 0.983 53.031 52.037 0.020 0.000 0.746 43 A CB -2.516 16.502 19.000 0.030 0.000 1.047 43 A HN 0.508 nan 8.150 nan 0.000 0.477 44 S N -0.855 114.870 115.700 0.042 0.000 2.468 44 S HA 0.009 4.479 4.470 0.000 0.000 0.226 44 S C 1.734 176.356 174.600 0.036 0.000 1.051 44 S CA 1.045 59.264 58.200 0.032 0.000 0.943 44 S CB -0.158 63.054 63.200 0.020 0.000 0.810 44 S HN 0.934 nan 8.310 nan 0.000 0.509 45 E N 0.763 121.008 120.200 0.075 0.000 2.038 45 E HA -0.094 4.256 4.350 0.000 0.000 0.195 45 E C 0.100 176.666 176.600 -0.058 0.000 1.000 45 E CA 0.924 57.328 56.400 0.008 0.000 0.803 45 E CB -0.082 29.581 29.700 -0.063 0.000 0.750 45 E HN 0.147 nan 8.360 nan 0.000 0.448 46 K N -0.024 120.333 120.400 -0.071 0.000 2.443 46 K HA 0.246 4.566 4.320 0.000 0.000 0.251 46 K C 0.362 176.955 176.600 -0.011 0.000 0.972 46 K CA -0.455 55.794 56.287 -0.063 0.000 0.833 46 K CB 1.624 34.051 32.500 -0.121 0.000 1.317 46 K HN 0.025 nan 8.250 nan 0.000 0.441 47 E N 0.864 121.067 120.200 0.005 0.000 2.106 47 E HA -0.144 4.206 4.350 0.000 0.000 0.192 47 E C -0.481 176.152 176.600 0.054 0.000 0.984 47 E CA 1.153 57.569 56.400 0.027 0.000 0.806 47 E CB 0.162 29.876 29.700 0.023 0.000 0.750 47 E HN 0.370 nan 8.360 nan 0.000 0.458 48 E N 0.883 121.126 120.200 0.073 0.000 1.881 48 E HA 0.044 4.394 4.350 0.000 0.000 0.264 48 E C 0.894 177.616 176.600 0.204 0.000 1.243 48 E CA 0.090 56.571 56.400 0.136 0.000 0.965 48 E CB 0.270 30.079 29.700 0.182 0.000 1.055 48 E HN 0.267 nan 8.360 nan 0.000 0.412 49 G N 3.203 112.105 108.800 0.169 0.000 2.529 49 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 49 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 49 G C 0.584 175.692 174.900 0.346 0.000 1.177 49 G CA 1.441 46.661 45.100 0.201 0.000 0.773 49 G HN 0.555 nan 8.290 nan 0.000 0.573 50 T N -3.910 110.818 114.554 0.289 0.000 2.883 50 T HA 0.650 5.000 4.350 0.000 0.000 0.301 50 T C -0.859 173.767 174.700 -0.122 0.000 1.158 50 T CA -0.922 61.290 62.100 0.186 0.000 1.007 50 T CB 2.796 71.777 68.868 0.189 0.000 1.186 50 T HN 0.202 nan 8.240 nan 0.000 0.499 51 R N 2.149 122.293 120.500 -0.593 0.000 2.547 51 R HA 0.360 4.700 4.340 0.000 0.000 0.280 51 R C 0.445 176.515 176.300 -0.382 0.000 1.630 51 R CA -0.695 55.093 56.100 -0.520 0.000 1.470 51 R CB 0.548 30.389 30.300 -0.766 0.000 1.178 51 R HN 0.630 nan 8.270 nan 0.000 0.591 52 L N 2.099 123.208 121.223 -0.191 0.000 2.083 52 L HA -0.063 4.277 4.340 0.000 0.000 0.209 52 L C 0.440 177.265 176.870 -0.076 0.000 1.083 52 L CA 2.080 56.852 54.840 -0.113 0.000 0.752 52 L CB -0.194 41.827 42.059 -0.062 0.000 0.899 52 L HN 0.857 nan 8.230 nan 0.000 0.433 53 D N -1.068 119.293 120.400 -0.066 0.000 2.760 53 D HA -0.232 4.408 4.640 0.000 0.000 0.244 53 D C 1.195 177.502 176.300 0.011 0.000 1.123 53 D CA 0.735 54.721 54.000 -0.024 0.000 0.719 53 D CB -0.950 39.840 40.800 -0.017 0.000 1.045 53 D HN 0.367 nan 8.370 nan 0.000 0.426 54 L N 1.932 123.159 121.223 0.007 0.000 2.026 54 L HA -0.293 4.047 4.340 0.000 0.000 0.231 54 L C 2.025 178.924 176.870 0.048 0.000 1.095 54 L CA 2.884 57.739 54.840 0.024 0.000 0.810 54 L CB -0.528 41.540 42.059 0.015 0.000 0.909 54 L HN 0.288 nan 8.230 nan 0.000 0.444 55 D N -1.161 119.263 120.400 0.039 0.000 2.191 55 D HA -0.284 4.356 4.640 0.000 0.000 0.195 55 D C 2.210 178.557 176.300 0.077 0.000 1.003 55 D CA 1.817 55.844 54.000 0.045 0.000 0.867 55 D CB -0.140 40.674 40.800 0.023 0.000 0.926 55 D HN 0.311 nan 8.370 nan 0.000 0.450 56 R N 1.041 121.598 120.500 0.095 0.000 2.075 56 R HA -0.035 4.305 4.340 0.000 0.000 0.230 56 R C 2.447 178.920 176.300 0.288 0.000 1.140 56 R CA 0.930 57.130 56.100 0.167 0.000 0.928 56 R CB -1.050 29.346 30.300 0.159 0.000 0.834 56 R HN 0.228 nan 8.270 nan 0.000 0.429 57 I N 0.262 120.978 120.570 0.245 0.000 2.361 57 I HA -0.195 3.975 4.170 0.000 0.000 0.251 57 I C 1.670 177.932 176.117 0.241 0.000 1.133 57 I CA 1.586 63.057 61.300 0.285 0.000 1.413 57 I CB -0.270 37.812 38.000 0.137 0.000 1.073 57 I HN 0.367 nan 8.210 nan 0.000 0.424 58 A N -0.222 122.694 122.820 0.159 0.000 2.084 58 A HA -0.326 3.994 4.320 0.000 0.000 0.221 58 A C 1.998 179.656 177.584 0.123 0.000 1.161 58 A CA 2.138 54.243 52.037 0.112 0.000 0.653 58 A CB -0.955 18.092 19.000 0.078 0.000 0.802 58 A HN 0.727 nan 8.150 nan 0.000 0.457 59 H N -2.280 116.808 119.070 0.030 0.000 2.329 59 H HA -0.065 4.491 4.556 0.000 0.000 0.306 59 H C 1.689 176.949 175.328 -0.112 0.000 1.062 59 H CA 1.726 57.716 56.048 -0.096 0.000 1.364 59 H CB -0.386 29.243 29.762 -0.222 0.000 1.409 59 H HN 0.586 nan 8.280 nan 0.000 0.519 60 W N 0.564 121.834 121.300 -0.049 0.000 2.363 60 W HA 0.005 4.666 4.660 0.000 0.000 0.296 60 W C 0.643 177.108 176.519 -0.090 0.000 1.212 60 W CA 0.695 57.978 57.345 -0.104 0.000 1.260 60 W CB -0.441 29.014 29.460 -0.008 0.000 1.131 60 W HN -0.104 nan 8.180 nan 0.000 0.530 61 V N 2.012 122.022 119.914 0.160 0.000 2.400 61 V HA 0.313 4.433 4.120 0.000 0.000 0.263 61 V C 1.097 177.201 176.094 0.017 0.000 1.026 61 V CA 1.551 63.901 62.300 0.082 0.000 1.077 61 V CB -0.496 31.370 31.823 0.072 0.000 1.054 61 V HN 0.521 nan 8.190 nan 0.000 0.477 62 G N 4.545 113.348 108.800 0.004 0.000 2.336 62 G HA2 -0.221 3.739 3.960 0.000 0.000 0.194 62 G HA3 -0.221 3.739 3.960 0.000 0.000 0.194 62 G C 0.737 175.603 174.900 -0.056 0.000 0.999 62 G CA 0.281 45.365 45.100 -0.026 0.000 0.669 62 G HN 0.637 nan 8.290 nan 0.000 0.482 63 Q N 0.852 120.602 119.800 -0.083 0.000 2.432 63 Q HA 0.436 4.776 4.340 0.000 0.000 0.205 63 Q C 1.862 177.855 176.000 -0.013 0.000 0.945 63 Q CA 2.109 57.841 55.803 -0.118 0.000 0.924 63 Q CB -0.137 28.444 28.738 -0.263 0.000 1.016 63 Q HN 1.697 nan 8.270 nan 0.000 0.503 64 G N -1.694 107.124 108.800 0.029 0.000 2.227 64 G HA2 -0.104 3.856 3.960 0.000 0.000 0.168 64 G HA3 -0.104 3.856 3.960 0.000 0.000 0.168 64 G C 0.004 174.950 174.900 0.078 0.000 1.006 64 G CA -0.210 44.918 45.100 0.047 0.000 0.684 64 G HN 0.619 nan 8.290 nan 0.000 0.489 65 A N 0.758 123.652 122.820 0.124 0.000 2.354 65 A HA 0.719 5.039 4.320 0.000 0.000 0.281 65 A C 0.462 178.085 177.584 0.065 0.000 1.174 65 A CA 1.035 53.145 52.037 0.121 0.000 0.828 65 A CB 0.688 19.820 19.000 0.220 0.000 1.099 65 A HN 1.060 nan 8.150 nan 0.000 0.516 66 T N 3.516 118.089 114.554 0.032 0.000 2.867 66 T HA 0.533 4.883 4.350 0.000 0.000 0.282 66 T C 0.003 174.702 174.700 -0.001 0.000 1.000 66 T CA -0.686 61.423 62.100 0.015 0.000 1.042 66 T CB 0.104 68.977 68.868 0.010 0.000 0.973 66 T HN 0.733 nan 8.240 nan 0.000 0.465 67 I N 2.505 123.072 120.570 -0.005 0.000 2.392 67 I HA 0.549 4.719 4.170 0.000 0.000 0.295 67 I C 0.403 176.505 176.117 -0.024 0.000 0.985 67 I CA -0.640 60.648 61.300 -0.020 0.000 1.221 67 I CB 0.574 38.562 38.000 -0.021 0.000 1.366 67 I HN 0.492 nan 8.210 nan 0.000 0.467 68 S N 4.193 119.875 115.700 -0.031 0.000 2.612 68 S HA 0.046 4.516 4.470 0.000 0.000 0.253 68 S C 1.017 175.593 174.600 -0.040 0.000 1.346 68 S CA -0.294 57.888 58.200 -0.030 0.000 0.976 68 S CB 0.479 63.661 63.200 -0.029 0.000 0.949 68 S HN 0.673 nan 8.310 nan 0.000 0.584 69 D N 0.794 121.171 120.400 -0.039 0.000 2.084 69 D HA -0.064 4.576 4.640 0.000 0.000 0.196 69 D C 2.084 178.342 176.300 -0.070 0.000 0.985 69 D CA 0.954 54.927 54.000 -0.045 0.000 0.826 69 D CB -0.058 40.720 40.800 -0.036 0.000 0.978 69 D HN 0.255 nan 8.370 nan 0.000 0.456 70 R N 0.952 121.403 120.500 -0.083 0.000 2.070 70 R HA -0.075 4.265 4.340 0.000 0.000 0.233 70 R C 2.452 178.644 176.300 -0.179 0.000 1.137 70 R CA 0.451 56.471 56.100 -0.133 0.000 0.945 70 R CB -1.337 28.879 30.300 -0.139 0.000 0.845 70 R HN 0.148 nan 8.270 nan 0.000 0.430 71 V N 1.460 121.285 119.914 -0.148 0.000 2.392 71 V HA -0.232 3.888 4.120 0.000 0.000 0.249 71 V C 2.278 178.294 176.094 -0.129 0.000 1.059 71 V CA 2.086 64.294 62.300 -0.153 0.000 1.051 71 V CB -0.674 31.094 31.823 -0.092 0.000 0.658 71 V HN 0.388 nan 8.190 nan 0.000 0.455 72 A N -0.197 122.567 122.820 -0.093 0.000 1.940 72 A HA -0.124 4.196 4.320 0.000 0.000 0.219 72 A C 2.440 179.974 177.584 -0.083 0.000 1.176 72 A CA 2.361 54.356 52.037 -0.071 0.000 0.631 72 A CB -1.004 17.965 19.000 -0.051 0.000 0.814 72 A HN 0.879 nan 8.150 nan 0.000 0.446 73 A N -0.220 122.536 122.820 -0.107 0.000 1.877 73 A HA -0.028 4.292 4.320 0.000 0.000 0.216 73 A C 2.173 179.680 177.584 -0.128 0.000 1.186 73 A CA 1.499 53.471 52.037 -0.109 0.000 0.620 73 A CB -0.598 18.328 19.000 -0.124 0.000 0.822 73 A HN 0.482 nan 8.150 nan 0.000 0.443 74 L N -0.575 120.531 121.223 -0.196 0.000 2.056 74 L HA -0.159 4.181 4.340 0.000 0.000 0.207 74 L C 2.497 179.297 176.870 -0.115 0.000 1.078 74 L CA 1.196 55.912 54.840 -0.207 0.000 0.749 74 L CB -0.610 41.232 42.059 -0.361 0.000 0.901 74 L HN 0.366 nan 8.230 nan 0.000 0.433 75 I N 0.055 120.565 120.570 -0.100 0.000 2.179 75 I HA -0.283 3.887 4.170 0.000 0.000 0.242 75 I C 2.659 178.750 176.117 -0.043 0.000 1.088 75 I CA 1.133 62.397 61.300 -0.060 0.000 1.357 75 I CB -0.287 37.685 38.000 -0.047 0.000 1.051 75 I HN 0.173 nan 8.210 nan 0.000 0.409 76 K N 1.280 121.653 120.400 -0.045 0.000 2.152 76 K HA -0.237 4.083 4.320 0.000 0.000 0.206 76 K C 2.035 178.619 176.600 -0.027 0.000 1.048 76 K CA 1.436 57.705 56.287 -0.031 0.000 0.933 76 K CB -0.275 32.205 32.500 -0.033 0.000 0.721 76 K HN 0.179 nan 8.250 nan 0.000 0.447 77 E N 1.047 121.227 120.200 -0.034 0.000 2.268 77 E HA -0.081 4.269 4.350 0.000 0.000 0.195 77 E C 0.475 177.067 176.600 -0.014 0.000 0.995 77 E CA 0.945 57.333 56.400 -0.021 0.000 0.836 77 E CB -0.595 29.092 29.700 -0.022 0.000 0.763 77 E HN 0.228 nan 8.360 nan 0.000 0.491 78 V N 0.000 119.902 119.914 -0.020 0.000 2.409 78 V HA 0.000 4.120 4.120 0.000 0.000 0.244 78 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 78 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 78 V HN 0.000 nan 8.190 nan 0.000 0.556