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 2qho_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.243 55.300 -0.094 0.000 0.000 1 M CB 0.000 32.543 32.600 -0.096 0.000 0.000 2 Q N 4.874 124.569 119.800 -0.175 0.000 2.257 2 Q HA 0.806 5.147 4.340 0.001 0.000 0.255 2 Q C -1.340 174.399 176.000 -0.435 0.000 0.920 2 Q CA -0.594 55.042 55.803 -0.279 0.000 0.927 2 Q CB 1.187 29.759 28.738 -0.276 0.000 1.229 2 Q HN 0.647 nan 8.270 nan 0.000 0.433 3 I N -0.646 119.632 120.570 -0.487 0.000 3.042 3 I HA 0.649 4.819 4.170 0.001 0.000 0.310 3 I C -1.374 174.351 176.117 -0.654 0.000 1.117 3 I CA -1.256 59.707 61.300 -0.562 0.000 1.003 3 I CB 1.808 39.643 38.000 -0.274 0.000 1.228 3 I HN 0.441 nan 8.210 nan 0.000 0.443 4 F N 2.175 122.100 119.950 -0.041 0.000 2.507 4 F HA 0.766 5.294 4.527 0.001 0.000 0.327 4 F C -0.315 175.441 175.800 -0.074 0.000 1.068 4 F CA -1.171 56.799 58.000 -0.049 0.000 0.965 4 F CB 2.105 41.078 39.000 -0.046 0.000 1.192 4 F HN 0.108 nan 8.300 nan 0.000 0.476 5 V N 2.095 122.080 119.914 0.118 0.000 2.483 5 V HA 0.375 4.496 4.120 0.001 0.000 0.297 5 V C -0.615 175.485 176.094 0.009 0.000 1.027 5 V CA -1.057 61.255 62.300 0.021 0.000 0.855 5 V CB 1.708 33.537 31.823 0.010 0.000 0.995 5 V HN 0.661 nan 8.190 nan 0.000 0.424 6 K N 2.899 123.266 120.400 -0.056 0.000 2.274 6 K HA 0.584 4.905 4.320 0.001 0.000 0.262 6 K C 0.413 177.035 176.600 0.037 0.000 0.961 6 K CA -0.407 55.866 56.287 -0.024 0.000 0.833 6 K CB 1.661 34.117 32.500 -0.074 0.000 1.102 6 K HN 0.913 nan 8.250 nan 0.000 0.436 7 T N 0.306 114.886 114.554 0.044 0.000 2.726 7 T HA 0.064 4.415 4.350 0.001 0.000 0.294 7 T C 1.506 176.250 174.700 0.073 0.000 1.013 7 T CA -0.668 61.464 62.100 0.053 0.000 0.996 7 T CB 0.521 69.409 68.868 0.033 0.000 1.016 7 T HN 0.584 nan 8.240 nan 0.000 0.529 8 L N 0.923 122.181 121.223 0.058 0.000 2.079 8 L HA -0.111 4.230 4.340 0.001 0.000 0.210 8 L C 2.697 179.589 176.870 0.037 0.000 1.081 8 L CA 2.301 57.170 54.840 0.048 0.000 0.752 8 L CB -0.857 41.218 42.059 0.028 0.000 0.896 8 L HN 1.077 nan 8.230 nan 0.000 0.433 9 T N -4.447 110.124 114.554 0.029 0.000 3.129 9 T HA 0.235 4.585 4.350 0.001 0.000 0.251 9 T C 1.215 175.928 174.700 0.021 0.000 1.117 9 T CA 0.463 62.575 62.100 0.020 0.000 1.034 9 T CB 0.539 69.415 68.868 0.013 0.000 0.968 9 T HN 0.525 nan 8.240 nan 0.000 0.526 10 G N 1.645 110.464 108.800 0.032 0.000 2.163 10 G HA2 -0.221 3.739 3.960 0.001 0.000 0.213 10 G HA3 -0.221 3.739 3.960 0.001 0.000 0.213 10 G C -0.052 174.854 174.900 0.011 0.000 0.991 10 G CA -0.073 45.043 45.100 0.027 0.000 0.653 10 G HN 0.843 nan 8.290 nan 0.000 0.518 11 K N 1.352 121.760 120.400 0.013 0.000 2.412 11 K HA 0.434 4.754 4.320 0.001 0.000 0.281 11 K C -0.545 176.061 176.600 0.009 0.000 1.027 11 K CA 0.509 56.800 56.287 0.007 0.000 0.989 11 K CB 0.248 32.754 32.500 0.010 0.000 0.935 11 K HN 0.064 nan 8.250 nan 0.000 0.475 12 T N 5.531 120.087 114.554 0.003 0.000 2.797 12 T HA 0.444 4.795 4.350 0.001 0.000 0.279 12 T C -0.062 174.663 174.700 0.042 0.000 0.991 12 T CA -0.619 61.489 62.100 0.014 0.000 0.979 12 T CB 0.724 69.576 68.868 -0.027 0.000 0.943 12 T HN 0.501 nan 8.240 nan 0.000 0.444 13 I N 2.262 122.872 120.570 0.067 0.000 2.441 13 I HA 0.362 4.533 4.170 0.001 0.000 0.295 13 I C 0.318 176.508 176.117 0.121 0.000 0.994 13 I CA -0.616 60.724 61.300 0.067 0.000 1.144 13 I CB 1.936 39.959 38.000 0.039 0.000 1.314 13 I HN 0.493 nan 8.210 nan 0.000 0.445 14 T N 6.947 121.568 114.554 0.112 0.000 2.795 14 T HA 0.669 5.019 4.350 0.001 0.000 0.282 14 T C -0.313 174.391 174.700 0.006 0.000 0.980 14 T CA -0.434 61.729 62.100 0.105 0.000 1.012 14 T CB 0.865 69.812 68.868 0.131 0.000 0.936 14 T HN 0.266 nan 8.240 nan 0.000 0.457 15 L N 2.202 123.387 121.223 -0.063 0.000 2.370 15 L HA 0.601 4.941 4.340 0.001 0.000 0.266 15 L C -0.301 176.509 176.870 -0.099 0.000 1.002 15 L CA -1.137 53.663 54.840 -0.066 0.000 0.818 15 L CB 2.335 44.357 42.059 -0.060 0.000 1.325 15 L HN 0.445 nan 8.230 nan 0.000 0.418 16 E N 1.536 121.693 120.200 -0.071 0.000 2.134 16 E HA 0.539 4.890 4.350 0.001 0.000 0.278 16 E C -0.928 175.632 176.600 -0.067 0.000 0.959 16 E CA -0.226 56.130 56.400 -0.073 0.000 0.783 16 E CB 1.548 31.218 29.700 -0.051 0.000 1.095 16 E HN 0.369 nan 8.360 nan 0.000 0.399 17 V N 0.179 120.046 119.914 -0.078 0.000 3.165 17 V HA 0.700 4.821 4.120 0.001 0.000 0.309 17 V C -0.819 175.237 176.094 -0.064 0.000 1.267 17 V CA -0.979 61.280 62.300 -0.069 0.000 1.067 17 V CB 2.307 34.081 31.823 -0.082 0.000 1.082 17 V HN 0.430 nan 8.190 nan 0.000 0.451 18 E N 0.326 120.494 120.200 -0.054 0.000 2.288 18 E HA 0.457 4.807 4.350 0.001 0.000 0.268 18 E C -2.450 174.120 176.600 -0.049 0.000 0.885 18 E CA -1.908 54.464 56.400 -0.048 0.000 0.767 18 E CB 2.200 31.879 29.700 -0.035 0.000 1.220 18 E HN 0.444 nan 8.360 nan 0.000 0.427 19 P HA -0.171 nan 4.420 nan 0.000 0.218 19 P C 1.095 178.375 177.300 -0.033 0.000 1.146 19 P CA 1.494 64.567 63.100 -0.045 0.000 0.813 19 P CB 0.266 31.943 31.700 -0.040 0.000 0.778 20 S N -2.783 112.900 115.700 -0.028 0.000 2.527 20 S HA 0.009 4.480 4.470 0.001 0.000 0.222 20 S C 0.647 175.237 174.600 -0.017 0.000 0.985 20 S CA -0.041 58.147 58.200 -0.021 0.000 0.921 20 S CB -0.838 62.350 63.200 -0.020 0.000 0.772 20 S HN 0.059 nan 8.310 nan 0.000 0.529 21 D N 3.863 124.250 120.400 -0.020 0.000 2.488 21 D HA 0.160 4.800 4.640 0.001 0.000 0.238 21 D C 0.745 177.043 176.300 -0.004 0.000 1.138 21 D CA 0.667 54.657 54.000 -0.016 0.000 0.873 21 D CB 0.792 41.576 40.800 -0.026 0.000 1.183 21 D HN 0.477 nan 8.370 nan 0.000 0.458 22 T N -0.714 113.840 114.554 0.002 0.000 2.868 22 T HA 0.144 4.495 4.350 0.001 0.000 0.292 22 T C 1.718 176.428 174.700 0.018 0.000 1.028 22 T CA -0.905 61.205 62.100 0.017 0.000 1.059 22 T CB 0.758 69.635 68.868 0.015 0.000 0.991 22 T HN 0.110 nan 8.240 nan 0.000 0.531 23 I N 0.519 121.113 120.570 0.040 0.000 2.286 23 I HA -0.084 4.087 4.170 0.001 0.000 0.248 23 I C 2.606 178.730 176.117 0.012 0.000 1.115 23 I CA 1.158 62.474 61.300 0.027 0.000 1.392 23 I CB -1.429 36.601 38.000 0.050 0.000 1.065 23 I HN 0.734 nan 8.210 nan 0.000 0.418 24 E N 1.092 121.302 120.200 0.018 0.000 2.058 24 E HA -0.213 4.138 4.350 0.001 0.000 0.194 24 E C 1.936 178.538 176.600 0.003 0.000 0.997 24 E CA 1.018 57.424 56.400 0.011 0.000 0.801 24 E CB -0.349 29.359 29.700 0.013 0.000 0.746 24 E HN 0.426 nan 8.360 nan 0.000 0.450 25 N N 0.218 118.919 118.700 0.001 0.000 2.061 25 N HA -0.152 4.588 4.740 0.001 0.000 0.193 25 N C 1.999 177.503 175.510 -0.011 0.000 1.030 25 N CA 1.349 54.396 53.050 -0.006 0.000 0.856 25 N CB -0.477 38.005 38.487 -0.009 0.000 1.023 25 N HN 0.025 nan 8.380 nan 0.000 0.424 26 V N 1.440 121.346 119.914 -0.014 0.000 2.295 26 V HA -0.207 3.914 4.120 0.001 0.000 0.246 26 V C 2.199 178.284 176.094 -0.015 0.000 1.049 26 V CA 1.489 63.776 62.300 -0.022 0.000 1.024 26 V CB -0.409 31.395 31.823 -0.032 0.000 0.648 26 V HN 0.320 nan 8.190 nan 0.000 0.447 27 K N 0.362 120.756 120.400 -0.009 0.000 2.063 27 K HA -0.179 4.142 4.320 0.001 0.000 0.208 27 K C 2.339 178.938 176.600 -0.003 0.000 1.048 27 K CA 1.549 57.834 56.287 -0.004 0.000 0.928 27 K CB -0.464 32.036 32.500 0.001 0.000 0.713 27 K HN 0.491 nan 8.250 nan 0.000 0.442 28 A N 1.976 124.794 122.820 -0.003 0.000 1.877 28 A HA -0.220 4.101 4.320 0.001 0.000 0.216 28 A C 1.927 179.508 177.584 -0.005 0.000 1.186 28 A CA 1.644 53.679 52.037 -0.003 0.000 0.620 28 A CB -0.361 18.637 19.000 -0.003 0.000 0.822 28 A HN 0.204 nan 8.150 nan 0.000 0.443 29 K N -0.542 119.853 120.400 -0.009 0.000 2.074 29 K HA -0.133 4.188 4.320 0.001 0.000 0.209 29 K C 1.817 178.412 176.600 -0.008 0.000 1.048 29 K CA 1.662 57.943 56.287 -0.011 0.000 0.926 29 K CB -0.442 32.048 32.500 -0.018 0.000 0.713 29 K HN 0.555 nan 8.250 nan 0.000 0.444 30 I N 1.131 121.698 120.570 -0.006 0.000 2.179 30 I HA -0.327 3.843 4.170 0.001 0.000 0.242 30 I C 2.841 178.959 176.117 0.001 0.000 1.088 30 I CA 1.292 62.591 61.300 -0.002 0.000 1.357 30 I CB -0.267 37.733 38.000 -0.000 0.000 1.051 30 I HN 0.289 nan 8.210 nan 0.000 0.409 31 Q N 0.776 120.576 119.800 0.001 0.000 2.077 31 Q HA -0.277 4.064 4.340 0.001 0.000 0.206 31 Q C 1.709 177.710 176.000 0.001 0.000 0.989 31 Q CA 2.110 57.914 55.803 0.002 0.000 0.853 31 Q CB -0.009 28.730 28.738 0.002 0.000 0.907 31 Q HN 0.473 nan 8.270 nan 0.000 0.418 32 D N -0.014 120.386 120.400 -0.000 0.000 2.149 32 D HA -0.145 4.496 4.640 0.001 0.000 0.198 32 D C 1.743 178.044 176.300 0.001 0.000 0.990 32 D CA 1.016 55.016 54.000 -0.001 0.000 0.839 32 D CB 0.007 40.805 40.800 -0.003 0.000 0.948 32 D HN 0.160 nan 8.370 nan 0.000 0.460 33 K N 0.196 120.597 120.400 0.001 0.000 2.098 33 K HA -0.002 4.319 4.320 0.001 0.000 0.203 33 K C 1.540 178.143 176.600 0.005 0.000 1.051 33 K CA 0.794 57.083 56.287 0.004 0.000 0.957 33 K CB 0.294 32.797 32.500 0.005 0.000 0.738 33 K HN 0.125 nan 8.250 nan 0.000 0.447 34 E N -1.058 119.145 120.200 0.006 0.000 2.490 34 E HA 0.101 4.452 4.350 0.001 0.000 0.209 34 E C 0.766 177.370 176.600 0.006 0.000 0.971 34 E CA 0.400 56.804 56.400 0.007 0.000 0.988 34 E CB 0.816 30.521 29.700 0.008 0.000 1.029 34 E HN 0.391 nan 8.360 nan 0.000 0.496 35 G N 2.375 111.178 108.800 0.005 0.000 2.198 35 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 35 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 35 G C 0.221 175.124 174.900 0.005 0.000 1.025 35 G CA 0.418 45.520 45.100 0.004 0.000 0.769 35 G HN 0.253 nan 8.290 nan 0.000 0.507 36 I N 1.079 121.653 120.570 0.005 0.000 2.315 36 I HA 0.305 4.476 4.170 0.001 0.000 0.291 36 I C -2.028 174.092 176.117 0.005 0.000 1.006 36 I CA -2.560 58.744 61.300 0.006 0.000 1.265 36 I CB 1.586 39.591 38.000 0.008 0.000 1.387 36 I HN -0.157 nan 8.210 nan 0.000 0.475 37 P HA 0.127 nan 4.420 nan 0.000 0.271 37 P C -2.077 175.226 177.300 0.006 0.000 1.220 37 P CA -1.216 61.887 63.100 0.005 0.000 0.768 37 P CB 0.228 31.931 31.700 0.005 0.000 0.848 38 P HA -0.244 nan 4.420 nan 0.000 0.217 38 P C 0.639 177.943 177.300 0.007 0.000 1.148 38 P CA 1.638 64.741 63.100 0.006 0.000 0.834 38 P CB -0.228 31.475 31.700 0.005 0.000 0.783 39 D N -1.523 118.881 120.400 0.007 0.000 2.347 39 D HA -0.131 4.510 4.640 0.001 0.000 0.215 39 D C 1.525 177.830 176.300 0.008 0.000 0.976 39 D CA 0.744 54.749 54.000 0.008 0.000 0.884 39 D CB -1.055 39.750 40.800 0.007 0.000 0.915 39 D HN 0.254 nan 8.370 nan 0.000 0.526 40 Q N -0.361 119.444 119.800 0.008 0.000 2.403 40 Q HA 0.094 4.435 4.340 0.001 0.000 0.203 40 Q C 0.088 176.094 176.000 0.010 0.000 0.932 40 Q CA 0.215 56.024 55.803 0.009 0.000 0.945 40 Q CB 0.250 28.992 28.738 0.008 0.000 1.045 40 Q HN 0.447 nan 8.270 nan 0.000 0.511 41 Q N 1.329 121.136 119.800 0.010 0.000 2.274 41 Q HA 0.342 4.683 4.340 0.001 0.000 0.256 41 Q C -0.720 175.288 176.000 0.012 0.000 0.927 41 Q CA -0.139 55.671 55.803 0.012 0.000 0.939 41 Q CB 1.143 29.887 28.738 0.010 0.000 1.201 41 Q HN 0.077 nan 8.270 nan 0.000 0.426 42 R N 2.647 123.156 120.500 0.016 0.000 2.343 42 R HA 0.504 4.845 4.340 0.001 0.000 0.320 42 R C -0.744 175.568 176.300 0.021 0.000 0.956 42 R CA -0.543 55.566 56.100 0.015 0.000 0.836 42 R CB 1.196 31.505 30.300 0.015 0.000 1.151 42 R HN 0.415 nan 8.270 nan 0.000 0.450 43 L N 4.548 125.778 121.223 0.011 0.000 2.317 43 L HA 0.549 4.890 4.340 0.001 0.000 0.281 43 L C -0.586 176.292 176.870 0.014 0.000 1.024 43 L CA -0.999 53.850 54.840 0.015 0.000 0.810 43 L CB 1.422 43.474 42.059 -0.012 0.000 1.240 43 L HN 0.483 nan 8.230 nan 0.000 0.427 44 I N 3.247 123.861 120.570 0.073 0.000 2.498 44 I HA 0.381 4.552 4.170 0.001 0.000 0.290 44 I C -0.921 175.319 176.117 0.204 0.000 1.032 44 I CA -0.163 61.190 61.300 0.088 0.000 1.073 44 I CB 2.031 40.075 38.000 0.074 0.000 1.251 44 I HN 0.258 nan 8.210 nan 0.000 0.426 45 F N 6.342 126.268 119.950 -0.040 0.000 2.518 45 F HA 0.690 5.218 4.527 0.001 0.000 0.323 45 F C 0.783 176.594 175.800 0.018 0.000 1.129 45 F CA -0.630 57.371 58.000 0.002 0.000 0.920 45 F CB 1.727 40.678 39.000 -0.081 0.000 1.160 45 F HN 0.715 nan 8.300 nan 0.000 0.440 46 A N 3.903 126.309 122.820 -0.690 0.000 2.799 46 A HA 0.070 4.391 4.320 0.001 0.000 0.287 46 A C 1.733 179.176 177.584 -0.235 0.000 1.484 46 A CA 1.628 53.344 52.037 -0.535 0.000 0.813 46 A CB -2.192 16.382 19.000 -0.710 0.000 1.009 46 A HN 2.696 nan 8.150 nan 0.000 0.545 47 G N -2.209 106.501 108.800 -0.151 0.000 2.199 47 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 47 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 47 G C 0.059 174.933 174.900 -0.044 0.000 0.982 47 G CA 0.937 45.982 45.100 -0.092 0.000 0.632 47 G HN 1.329 nan 8.290 nan 0.000 0.529 48 K N 1.186 121.571 120.400 -0.025 0.000 2.227 48 K HA 0.492 4.812 4.320 0.001 0.000 0.280 48 K C 0.386 176.975 176.600 -0.019 0.000 1.041 48 K CA -0.458 55.836 56.287 0.013 0.000 0.905 48 K CB 1.203 33.752 32.500 0.081 0.000 1.068 48 K HN 0.370 nan 8.250 nan 0.000 0.470 49 Q N 2.368 122.164 119.800 -0.006 0.000 2.337 49 Q HA 0.110 4.450 4.340 0.001 0.000 0.270 49 Q C -0.437 175.521 176.000 -0.069 0.000 1.002 49 Q CA 0.087 55.877 55.803 -0.022 0.000 0.888 49 Q CB 0.581 29.323 28.738 0.007 0.000 1.222 49 Q HN 0.355 nan 8.270 nan 0.000 0.400 50 L N 2.927 124.067 121.223 -0.139 0.000 2.289 50 L HA 0.291 4.631 4.340 0.001 0.000 0.285 50 L C 0.063 176.927 176.870 -0.010 0.000 1.049 50 L CA -0.305 54.374 54.840 -0.268 0.000 0.804 50 L CB 0.971 42.822 42.059 -0.346 0.000 1.195 50 L HN 0.555 nan 8.230 nan 0.000 0.428 51 E N 1.914 122.213 120.200 0.165 0.000 2.200 51 E HA 0.039 4.390 4.350 0.001 0.000 0.283 51 E C -0.078 176.596 176.600 0.123 0.000 1.015 51 E CA -0.652 55.836 56.400 0.147 0.000 0.819 51 E CB 1.478 31.283 29.700 0.175 0.000 1.081 51 E HN 0.469 nan 8.360 nan 0.000 0.397 52 D N 2.916 123.358 120.400 0.070 0.000 2.172 52 D HA -0.169 4.472 4.640 0.001 0.000 0.196 52 D C 1.745 178.076 176.300 0.052 0.000 0.999 52 D CA 1.464 55.494 54.000 0.050 0.000 0.856 52 D CB -0.108 40.712 40.800 0.033 0.000 0.934 52 D HN 0.703 nan 8.370 nan 0.000 0.453 53 G N -0.359 108.474 108.800 0.054 0.000 2.712 53 G HA2 -0.064 3.897 3.960 0.001 0.000 0.212 53 G HA3 -0.064 3.897 3.960 0.001 0.000 0.212 53 G C 0.901 175.826 174.900 0.042 0.000 1.142 53 G CA -0.160 44.963 45.100 0.039 0.000 0.789 53 G HN 0.124 nan 8.290 nan 0.000 0.535 54 R N 0.089 120.637 120.500 0.079 0.000 2.553 54 R HA 0.472 4.813 4.340 0.001 0.000 0.263 54 R C 0.255 176.609 176.300 0.091 0.000 1.066 54 R CA -0.122 56.019 56.100 0.068 0.000 1.135 54 R CB 0.687 31.040 30.300 0.087 0.000 1.148 54 R HN 0.213 nan 8.270 nan 0.000 0.558 55 T N -1.990 112.591 114.554 0.044 0.000 2.943 55 T HA 0.260 4.610 4.350 0.001 0.000 0.284 55 T C 1.667 176.434 174.700 0.111 0.000 1.015 55 T CA -0.874 61.255 62.100 0.049 0.000 1.042 55 T CB 0.836 69.704 68.868 -0.000 0.000 1.055 55 T HN 0.447 nan 8.240 nan 0.000 0.500 56 L N 1.431 122.692 121.223 0.064 0.000 2.043 56 L HA -0.167 4.174 4.340 0.001 0.000 0.212 56 L C 3.148 180.030 176.870 0.020 0.000 1.075 56 L CA 1.936 56.794 54.840 0.029 0.000 0.752 56 L CB -0.936 41.085 42.059 -0.064 0.000 0.891 56 L HN 0.961 nan 8.230 nan 0.000 0.432 57 S N -1.191 114.503 115.700 -0.010 0.000 2.402 57 S HA -0.188 4.283 4.470 0.001 0.000 0.229 57 S C 1.565 176.141 174.600 -0.040 0.000 1.021 57 S CA 1.195 59.380 58.200 -0.026 0.000 0.974 57 S CB -0.412 62.770 63.200 -0.030 0.000 0.800 57 S HN 0.370 nan 8.310 nan 0.000 0.484 58 D N 0.897 121.246 120.400 -0.086 0.000 2.182 58 D HA -0.082 4.558 4.640 0.001 0.000 0.201 58 D C 0.857 176.997 176.300 -0.266 0.000 0.986 58 D CA 1.196 55.062 54.000 -0.224 0.000 0.847 58 D CB -0.339 40.222 40.800 -0.397 0.000 0.942 58 D HN 0.672 nan 8.370 nan 0.000 0.467 59 Y N -0.433 119.863 120.300 -0.007 0.000 2.485 59 Y HA 0.101 4.651 4.550 0.001 0.000 0.260 59 Y C 0.603 176.531 175.900 0.047 0.000 1.173 59 Y CA -0.463 57.661 58.100 0.040 0.000 1.252 59 Y CB 0.021 38.501 38.460 0.033 0.000 1.123 59 Y HN -0.193 nan 8.280 nan 0.000 0.524 60 N N 1.262 120.019 118.700 0.096 0.000 2.716 60 N HA -0.239 4.502 4.740 0.001 0.000 0.250 60 N C -0.875 174.636 175.510 0.001 0.000 1.033 60 N CA 0.326 53.414 53.050 0.064 0.000 0.727 60 N CB -1.326 37.223 38.487 0.103 0.000 0.950 60 N HN 0.403 nan 8.380 nan 0.000 0.541 61 I N 1.195 121.665 120.570 -0.167 0.000 2.347 61 I HA 0.022 4.193 4.170 0.001 0.000 0.294 61 I C 1.002 176.994 176.117 -0.208 0.000 1.090 61 I CA 0.030 61.070 61.300 -0.433 0.000 1.314 61 I CB 0.411 38.033 38.000 -0.629 0.000 1.423 61 I HN 0.229 nan 8.210 nan 0.000 0.503 62 Q N 5.796 125.522 119.800 -0.124 0.000 2.194 62 Q HA 0.360 4.701 4.340 0.001 0.000 0.245 62 Q C -0.262 175.695 176.000 -0.073 0.000 0.993 62 Q CA -1.179 54.586 55.803 -0.062 0.000 0.930 62 Q CB 1.371 30.107 28.738 -0.003 0.000 1.238 62 Q HN 0.476 nan 8.270 nan 0.000 0.486 63 K N 1.162 121.525 120.400 -0.061 0.000 2.561 63 K HA -0.140 4.181 4.320 0.001 0.000 0.280 63 K C -0.486 176.077 176.600 -0.061 0.000 0.975 63 K CA 0.249 56.486 56.287 -0.082 0.000 1.024 63 K CB 0.359 32.825 32.500 -0.056 0.000 0.883 63 K HN 0.554 nan 8.250 nan 0.000 0.496 64 E N -0.943 119.167 120.200 -0.149 0.000 3.673 64 E HA -0.180 4.171 4.350 0.001 0.000 0.309 64 E C -0.719 175.941 176.600 0.101 0.000 0.819 64 E CA 1.213 57.571 56.400 -0.069 0.000 1.111 64 E CB -2.085 27.701 29.700 0.143 0.000 1.561 64 E HN 0.714 nan 8.360 nan 0.000 0.450 65 S N 0.856 116.573 115.700 0.028 0.000 2.568 65 S HA 0.218 4.689 4.470 0.001 0.000 0.282 65 S C 0.454 175.171 174.600 0.194 0.000 1.338 65 S CA 0.358 58.649 58.200 0.152 0.000 1.045 65 S CB 0.875 64.079 63.200 0.007 0.000 0.873 65 S HN 0.171 nan 8.310 nan 0.000 0.516 66 T N 3.926 118.661 114.554 0.300 0.000 2.771 66 T HA 0.477 4.828 4.350 0.001 0.000 0.281 66 T C -0.440 174.332 174.700 0.121 0.000 0.982 66 T CA -0.542 61.672 62.100 0.190 0.000 0.978 66 T CB 0.520 69.448 68.868 0.101 0.000 0.930 66 T HN 0.164 nan 8.240 nan 0.000 0.447 67 L N 3.205 124.428 121.223 -0.001 0.000 2.352 67 L HA 0.470 4.810 4.340 0.001 0.000 0.269 67 L C 0.379 177.101 176.870 -0.247 0.000 1.034 67 L CA -0.545 54.301 54.840 0.010 0.000 0.806 67 L CB 0.856 42.921 42.059 0.011 0.000 1.244 67 L HN 0.612 nan 8.230 nan 0.000 0.447 68 H N 2.056 121.175 119.070 0.081 0.000 2.529 68 H HA 0.455 5.012 4.556 0.001 0.000 0.348 68 H C -1.164 174.182 175.328 0.030 0.000 1.079 68 H CA -0.797 55.279 56.048 0.048 0.000 1.198 68 H CB 2.452 32.231 29.762 0.030 0.000 1.521 68 H HN 0.290 nan 8.280 nan 0.000 0.514 69 L N 4.072 125.364 121.223 0.115 0.000 2.287 69 L HA 0.346 4.687 4.340 0.001 0.000 0.287 69 L C -1.123 175.786 176.870 0.065 0.000 1.022 69 L CA -0.544 54.337 54.840 0.068 0.000 0.814 69 L CB 1.039 43.121 42.059 0.039 0.000 1.217 69 L HN 0.297 nan 8.230 nan 0.000 0.420 70 V N 5.992 125.936 119.914 0.050 0.000 2.459 70 V HA 0.411 4.532 4.120 0.001 0.000 0.295 70 V C -0.118 175.990 176.094 0.024 0.000 1.029 70 V CA -0.834 61.486 62.300 0.034 0.000 0.874 70 V CB 1.649 33.488 31.823 0.027 0.000 0.985 70 V HN 0.500 nan 8.190 nan 0.000 0.438 71 L N 5.177 126.412 121.223 0.019 0.000 2.319 71 L HA 0.443 4.783 4.340 0.001 0.000 0.280 71 L C 0.924 177.801 176.870 0.012 0.000 1.099 71 L CA 0.318 55.167 54.840 0.014 0.000 0.828 71 L CB 0.411 42.477 42.059 0.013 0.000 1.150 71 L HN 0.680 nan 8.230 nan 0.000 0.442 72 R N 0.000 120.506 120.500 0.010 0.000 2.786 72 R HA 0.000 4.341 4.340 0.001 0.000 0.208 72 R CA 0.000 56.105 56.100 0.009 0.000 0.921 72 R CB 0.000 30.305 30.300 0.008 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535