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 3hm3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.232 176.300 -0.114 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.557 32.600 -0.071 0.000 0.000 2 Q N 4.699 124.401 119.800 -0.163 0.000 2.342 2 Q HA 0.865 5.205 4.340 0.000 0.000 0.267 2 Q C -1.352 174.437 176.000 -0.352 0.000 1.038 2 Q CA -0.809 54.847 55.803 -0.246 0.000 0.832 2 Q CB 2.457 31.018 28.738 -0.296 0.000 1.323 2 Q HN 0.750 nan 8.270 nan 0.000 0.448 3 I N -1.634 118.722 120.570 -0.358 0.000 3.002 3 I HA 0.624 4.794 4.170 0.000 0.000 0.310 3 I C -1.239 174.636 176.117 -0.403 0.000 1.087 3 I CA -1.151 59.919 61.300 -0.382 0.000 1.017 3 I CB 1.811 39.693 38.000 -0.198 0.000 1.226 3 I HN 0.430 nan 8.210 nan 0.000 0.443 4 F N 2.144 122.068 119.950 -0.043 0.000 2.458 4 F HA 0.701 5.228 4.527 0.000 0.000 0.330 4 F C -0.228 175.528 175.800 -0.073 0.000 1.082 4 F CA -1.088 56.883 58.000 -0.049 0.000 0.995 4 F CB 2.203 41.178 39.000 -0.043 0.000 1.170 4 F HN 0.095 nan 8.300 nan 0.000 0.478 5 V N 2.702 122.691 119.914 0.125 0.000 2.443 5 V HA 0.317 4.437 4.120 0.000 0.000 0.293 5 V C -0.494 175.586 176.094 -0.024 0.000 1.021 5 V CA -1.022 61.285 62.300 0.012 0.000 0.848 5 V CB 1.601 33.428 31.823 0.006 0.000 0.998 5 V HN 0.620 nan 8.190 nan 0.000 0.424 6 K N 2.896 123.217 120.400 -0.131 0.000 2.156 6 K HA 0.669 4.989 4.320 0.000 0.000 0.271 6 K C 0.303 176.883 176.600 -0.034 0.000 0.995 6 K CA -0.292 55.926 56.287 -0.114 0.000 0.890 6 K CB 1.446 33.822 32.500 -0.207 0.000 1.073 6 K HN 0.886 nan 8.250 nan 0.000 0.454 7 T N 0.536 115.096 114.554 0.008 0.000 2.936 7 T HA 0.219 4.569 4.350 0.000 0.000 0.282 7 T C 1.431 176.163 174.700 0.052 0.000 1.003 7 T CA -0.841 61.279 62.100 0.033 0.000 1.005 7 T CB 0.686 69.566 68.868 0.021 0.000 1.097 7 T HN 0.568 nan 8.240 nan 0.000 0.532 8 L N -0.585 120.668 121.223 0.050 0.000 2.261 8 L HA 0.071 4.411 4.340 0.000 0.000 0.216 8 L C 2.280 179.167 176.870 0.030 0.000 1.114 8 L CA 1.708 56.575 54.840 0.045 0.000 0.777 8 L CB -1.742 40.337 42.059 0.032 0.000 0.910 8 L HN 0.900 nan 8.230 nan 0.000 0.440 9 T N -3.902 110.666 114.554 0.022 0.000 3.113 9 T HA 0.398 4.748 4.350 0.000 0.000 0.256 9 T C 1.540 176.246 174.700 0.010 0.000 1.131 9 T CA 0.398 62.506 62.100 0.013 0.000 1.074 9 T CB 0.138 69.012 68.868 0.010 0.000 0.944 9 T HN 0.714 nan 8.240 nan 0.000 0.516 10 G N 1.155 109.963 108.800 0.014 0.000 2.194 10 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 10 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 10 G C 0.024 174.919 174.900 -0.008 0.000 0.987 10 G CA 0.108 45.212 45.100 0.006 0.000 0.635 10 G HN 0.780 nan 8.290 nan 0.000 0.520 11 K N 1.236 121.633 120.400 -0.004 0.000 2.270 11 K HA 0.506 4.826 4.320 0.000 0.000 0.276 11 K C -0.696 175.896 176.600 -0.013 0.000 1.023 11 K CA 0.346 56.628 56.287 -0.008 0.000 0.955 11 K CB 0.406 32.906 32.500 -0.000 0.000 0.975 11 K HN 0.088 nan 8.250 nan 0.000 0.471 12 T N 5.035 119.579 114.554 -0.017 0.000 2.824 12 T HA 0.436 4.786 4.350 0.000 0.000 0.282 12 T C -0.237 174.484 174.700 0.035 0.000 0.993 12 T CA -0.703 61.391 62.100 -0.011 0.000 0.967 12 T CB 0.628 69.453 68.868 -0.072 0.000 0.960 12 T HN 0.630 nan 8.240 nan 0.000 0.441 13 I N -0.292 120.316 120.570 0.063 0.000 2.797 13 I HA 0.813 4.983 4.170 0.000 0.000 0.307 13 I C -0.439 175.759 176.117 0.135 0.000 1.033 13 I CA -0.719 60.630 61.300 0.081 0.000 1.071 13 I CB 2.265 40.291 38.000 0.043 0.000 1.255 13 I HN 0.338 nan 8.210 nan 0.000 0.445 14 T N 5.667 120.287 114.554 0.110 0.000 2.797 14 T HA 0.652 5.002 4.350 0.000 0.000 0.279 14 T C -0.339 174.354 174.700 -0.011 0.000 0.991 14 T CA -0.440 61.699 62.100 0.064 0.000 0.979 14 T CB 1.213 70.128 68.868 0.077 0.000 0.943 14 T HN 0.393 nan 8.240 nan 0.000 0.444 15 L N 2.179 123.363 121.223 -0.065 0.000 2.354 15 L HA 0.541 4.881 4.340 0.000 0.000 0.269 15 L C 0.114 176.929 176.870 -0.092 0.000 1.005 15 L CA -1.082 53.722 54.840 -0.061 0.000 0.819 15 L CB 1.922 43.950 42.059 -0.053 0.000 1.311 15 L HN 0.408 nan 8.230 nan 0.000 0.423 16 E N 2.585 122.745 120.200 -0.068 0.000 2.146 16 E HA 0.480 4.830 4.350 0.000 0.000 0.282 16 E C -0.852 175.711 176.600 -0.062 0.000 0.989 16 E CA -0.114 56.244 56.400 -0.070 0.000 0.799 16 E CB 2.085 31.755 29.700 -0.050 0.000 1.088 16 E HN 0.414 nan 8.360 nan 0.000 0.397 17 V N 0.188 120.059 119.914 -0.071 0.000 3.167 17 V HA 0.636 4.756 4.120 0.000 0.000 0.310 17 V C -0.416 175.644 176.094 -0.056 0.000 1.207 17 V CA -0.914 61.349 62.300 -0.062 0.000 1.059 17 V CB 2.371 34.151 31.823 -0.072 0.000 1.079 17 V HN 0.503 nan 8.190 nan 0.000 0.446 18 E N 0.610 120.782 120.200 -0.047 0.000 2.336 18 E HA 0.450 4.800 4.350 0.000 0.000 0.267 18 E C -2.390 174.186 176.600 -0.040 0.000 0.906 18 E CA -1.882 54.494 56.400 -0.041 0.000 0.781 18 E CB 2.582 32.264 29.700 -0.031 0.000 1.261 18 E HN 0.487 nan 8.360 nan 0.000 0.436 19 P HA -0.205 nan 4.420 nan 0.000 0.218 19 P C 1.351 178.634 177.300 -0.029 0.000 1.148 19 P CA 1.423 64.502 63.100 -0.035 0.000 0.822 19 P CB 0.135 31.817 31.700 -0.030 0.000 0.784 20 S N -2.217 113.468 115.700 -0.025 0.000 2.515 20 S HA -0.055 4.415 4.470 0.000 0.000 0.231 20 S C 0.824 175.414 174.600 -0.017 0.000 0.987 20 S CA 0.196 58.383 58.200 -0.021 0.000 0.936 20 S CB -1.081 62.108 63.200 -0.019 0.000 0.766 20 S HN 0.007 nan 8.310 nan 0.000 0.528 21 D N 3.659 124.048 120.400 -0.018 0.000 2.487 21 D HA 0.122 4.762 4.640 0.000 0.000 0.243 21 D C 0.643 176.942 176.300 -0.001 0.000 1.154 21 D CA 0.657 54.649 54.000 -0.013 0.000 0.876 21 D CB 1.302 42.089 40.800 -0.021 0.000 1.161 21 D HN 0.581 nan 8.370 nan 0.000 0.478 22 T N 0.025 114.582 114.554 0.005 0.000 2.813 22 T HA 0.093 4.443 4.350 0.000 0.000 0.297 22 T C 1.920 176.638 174.700 0.031 0.000 1.036 22 T CA -0.908 61.205 62.100 0.022 0.000 1.044 22 T CB 0.823 69.701 68.868 0.016 0.000 0.993 22 T HN 0.143 nan 8.240 nan 0.000 0.535 23 I N 0.516 121.122 120.570 0.060 0.000 2.264 23 I HA -0.092 4.078 4.170 0.000 0.000 0.248 23 I C 2.540 178.674 176.117 0.028 0.000 1.111 23 I CA 1.466 62.797 61.300 0.052 0.000 1.382 23 I CB -1.546 36.504 38.000 0.084 0.000 1.060 23 I HN 0.785 nan 8.210 nan 0.000 0.418 24 E N 1.477 121.693 120.200 0.027 0.000 2.150 24 E HA -0.170 4.180 4.350 0.000 0.000 0.193 24 E C 1.808 178.413 176.600 0.009 0.000 0.985 24 E CA 1.325 57.735 56.400 0.017 0.000 0.814 24 E CB -0.391 29.319 29.700 0.016 0.000 0.752 24 E HN 0.543 nan 8.360 nan 0.000 0.466 25 N N -0.750 117.954 118.700 0.006 0.000 2.120 25 N HA -0.147 4.593 4.740 0.000 0.000 0.188 25 N C 1.734 177.241 175.510 -0.005 0.000 1.024 25 N CA 1.423 54.472 53.050 -0.001 0.000 0.852 25 N CB 0.054 38.538 38.487 -0.005 0.000 1.003 25 N HN 0.032 nan 8.380 nan 0.000 0.424 26 V N 1.757 121.668 119.914 -0.005 0.000 2.343 26 V HA -0.224 3.896 4.120 0.000 0.000 0.247 26 V C 2.045 178.135 176.094 -0.007 0.000 1.051 26 V CA 1.605 63.898 62.300 -0.012 0.000 1.036 26 V CB -0.415 31.397 31.823 -0.018 0.000 0.654 26 V HN 0.275 nan 8.190 nan 0.000 0.451 27 K N 0.394 120.794 120.400 -0.000 0.000 2.097 27 K HA -0.121 4.199 4.320 0.000 0.000 0.206 27 K C 2.323 178.923 176.600 0.001 0.000 1.049 27 K CA 1.457 57.745 56.287 0.002 0.000 0.933 27 K CB -0.428 32.076 32.500 0.007 0.000 0.717 27 K HN 0.478 nan 8.250 nan 0.000 0.442 28 A N 1.908 124.728 122.820 0.000 0.000 1.933 28 A HA -0.197 4.123 4.320 0.000 0.000 0.218 28 A C 1.860 179.443 177.584 -0.003 0.000 1.175 28 A CA 1.520 53.556 52.037 -0.001 0.000 0.628 28 A CB -0.270 18.730 19.000 -0.001 0.000 0.814 28 A HN 0.200 nan 8.150 nan 0.000 0.444 29 K N -0.521 119.875 120.400 -0.006 0.000 2.097 29 K HA 0.001 4.321 4.320 0.000 0.000 0.205 29 K C 1.703 178.300 176.600 -0.005 0.000 1.050 29 K CA 1.360 57.642 56.287 -0.008 0.000 0.938 29 K CB -0.301 32.190 32.500 -0.014 0.000 0.718 29 K HN 0.534 nan 8.250 nan 0.000 0.442 30 I N 1.081 121.648 120.570 -0.003 0.000 2.315 30 I HA -0.269 3.901 4.170 0.000 0.000 0.248 30 I C 2.772 178.890 176.117 0.002 0.000 1.117 30 I CA 1.084 62.384 61.300 0.000 0.000 1.404 30 I CB -0.176 37.825 38.000 0.002 0.000 1.071 30 I HN 0.258 nan 8.210 nan 0.000 0.419 31 Q N 0.856 120.657 119.800 0.002 0.000 2.096 31 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 31 Q C 1.639 177.640 176.000 0.002 0.000 0.982 31 Q CA 1.892 57.696 55.803 0.002 0.000 0.850 31 Q CB 0.063 28.803 28.738 0.002 0.000 0.901 31 Q HN 0.436 nan 8.270 nan 0.000 0.422 32 D N 0.123 120.523 120.400 0.000 0.000 2.117 32 D HA -0.124 4.516 4.640 0.000 0.000 0.197 32 D C 1.738 178.039 176.300 0.001 0.000 0.987 32 D CA 1.120 55.119 54.000 -0.000 0.000 0.829 32 D CB 0.051 40.849 40.800 -0.002 0.000 0.961 32 D HN 0.217 nan 8.370 nan 0.000 0.460 33 K N 0.136 120.537 120.400 0.001 0.000 2.044 33 K HA -0.018 4.302 4.320 0.000 0.000 0.204 33 K C 1.530 178.132 176.600 0.004 0.000 1.049 33 K CA 0.776 57.065 56.287 0.003 0.000 0.945 33 K CB 0.250 32.753 32.500 0.004 0.000 0.724 33 K HN 0.089 nan 8.250 nan 0.000 0.440 34 E N -1.000 119.203 120.200 0.005 0.000 2.490 34 E HA 0.070 4.420 4.350 0.000 0.000 0.209 34 E C 0.761 177.364 176.600 0.005 0.000 0.971 34 E CA 0.377 56.781 56.400 0.006 0.000 0.988 34 E CB 1.214 30.919 29.700 0.007 0.000 1.029 34 E HN 0.449 nan 8.360 nan 0.000 0.496 35 G N 2.276 111.078 108.800 0.004 0.000 2.160 35 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 35 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 35 G C 0.226 175.128 174.900 0.004 0.000 1.008 35 G CA 0.303 45.406 45.100 0.004 0.000 0.724 35 G HN 0.232 nan 8.290 nan 0.000 0.514 36 I N 1.531 122.104 120.570 0.005 0.000 2.315 36 I HA 0.312 4.482 4.170 0.000 0.000 0.291 36 I C -1.897 174.223 176.117 0.006 0.000 1.006 36 I CA -2.551 58.752 61.300 0.006 0.000 1.265 36 I CB 1.553 39.557 38.000 0.007 0.000 1.387 36 I HN -0.150 nan 8.210 nan 0.000 0.475 37 P HA 0.079 nan 4.420 nan 0.000 0.268 37 P C -2.110 175.194 177.300 0.007 0.000 1.205 37 P CA -1.062 62.042 63.100 0.006 0.000 0.771 37 P CB 0.111 31.815 31.700 0.006 0.000 0.858 38 P HA -0.197 nan 4.420 nan 0.000 0.218 38 P C 0.871 178.177 177.300 0.010 0.000 1.148 38 P CA 1.493 64.598 63.100 0.008 0.000 0.822 38 P CB -0.215 31.490 31.700 0.008 0.000 0.784 39 D N -0.796 119.610 120.400 0.009 0.000 2.348 39 D HA -0.158 4.482 4.640 0.000 0.000 0.216 39 D C 1.446 177.752 176.300 0.010 0.000 0.970 39 D CA 0.943 54.949 54.000 0.010 0.000 0.889 39 D CB -1.018 39.788 40.800 0.009 0.000 0.912 39 D HN 0.270 nan 8.370 nan 0.000 0.524 40 Q N -0.450 119.355 119.800 0.009 0.000 2.425 40 Q HA 0.093 4.433 4.340 0.000 0.000 0.204 40 Q C 0.221 176.228 176.000 0.011 0.000 0.933 40 Q CA 0.220 56.029 55.803 0.010 0.000 0.939 40 Q CB 0.324 29.067 28.738 0.009 0.000 1.044 40 Q HN 0.448 nan 8.270 nan 0.000 0.513 41 Q N 0.993 120.800 119.800 0.012 0.000 2.256 41 Q HA 0.365 4.705 4.340 0.000 0.000 0.257 41 Q C -0.534 175.475 176.000 0.015 0.000 0.936 41 Q CA -0.445 55.366 55.803 0.014 0.000 0.903 41 Q CB 1.283 30.028 28.738 0.012 0.000 1.263 41 Q HN -0.097 nan 8.270 nan 0.000 0.440 42 R N 2.358 122.868 120.500 0.018 0.000 2.494 42 R HA 0.529 4.869 4.340 0.000 0.000 0.305 42 R C -0.939 175.375 176.300 0.023 0.000 0.959 42 R CA -0.606 55.505 56.100 0.018 0.000 0.864 42 R CB 1.165 31.476 30.300 0.018 0.000 1.159 42 R HN 0.584 nan 8.270 nan 0.000 0.446 43 L N 3.940 125.172 121.223 0.015 0.000 2.329 43 L HA 0.544 4.884 4.340 0.000 0.000 0.279 43 L C -0.381 176.500 176.870 0.019 0.000 1.014 43 L CA -0.911 53.941 54.840 0.019 0.000 0.814 43 L CB 1.459 43.515 42.059 -0.004 0.000 1.257 43 L HN 0.279 nan 8.230 nan 0.000 0.424 44 I N 3.234 123.848 120.570 0.073 0.000 2.498 44 I HA 0.417 4.587 4.170 0.000 0.000 0.290 44 I C -0.901 175.326 176.117 0.184 0.000 1.032 44 I CA -0.539 60.809 61.300 0.080 0.000 1.073 44 I CB 1.789 39.834 38.000 0.076 0.000 1.251 44 I HN 0.327 nan 8.210 nan 0.000 0.426 45 F N 5.336 125.251 119.950 -0.057 0.000 2.557 45 F HA 0.683 5.210 4.527 0.000 0.000 0.316 45 F C 0.611 176.403 175.800 -0.014 0.000 1.141 45 F CA -0.463 57.527 58.000 -0.017 0.000 0.922 45 F CB 1.782 40.731 39.000 -0.085 0.000 1.194 45 F HN 0.726 nan 8.300 nan 0.000 0.443 46 A N 3.737 126.176 122.820 -0.636 0.000 2.822 46 A HA 0.145 4.465 4.320 0.000 0.000 0.287 46 A C 1.649 179.093 177.584 -0.233 0.000 1.479 46 A CA 1.430 53.147 52.037 -0.533 0.000 0.779 46 A CB -2.249 16.340 19.000 -0.685 0.000 1.022 46 A HN 2.759 nan 8.150 nan 0.000 0.532 47 G N -1.710 106.994 108.800 -0.160 0.000 2.162 47 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 47 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 47 G C 0.047 174.911 174.900 -0.060 0.000 0.976 47 G CA 1.522 46.561 45.100 -0.103 0.000 0.655 47 G HN 1.827 nan 8.290 nan 0.000 0.533 48 K N 0.494 120.866 120.400 -0.047 0.000 2.270 48 K HA 0.515 4.835 4.320 0.000 0.000 0.255 48 K C -0.174 176.406 176.600 -0.034 0.000 0.936 48 K CA -0.681 55.593 56.287 -0.021 0.000 0.809 48 K CB 1.233 33.738 32.500 0.008 0.000 1.131 48 K HN 0.208 nan 8.250 nan 0.000 0.427 49 Q N 5.066 124.853 119.800 -0.021 0.000 2.288 49 Q HA 0.205 4.545 4.340 0.000 0.000 0.258 49 Q C -0.735 175.231 176.000 -0.057 0.000 0.957 49 Q CA -0.418 55.369 55.803 -0.026 0.000 0.919 49 Q CB 0.683 29.421 28.738 0.001 0.000 1.185 49 Q HN 0.553 nan 8.270 nan 0.000 0.408 50 L N 3.452 124.601 121.223 -0.123 0.000 2.375 50 L HA 0.350 4.690 4.340 0.000 0.000 0.271 50 L C 0.046 176.933 176.870 0.029 0.000 1.107 50 L CA -0.266 54.448 54.840 -0.209 0.000 0.806 50 L CB 0.971 42.828 42.059 -0.337 0.000 1.146 50 L HN 0.631 nan 8.230 nan 0.000 0.447 51 E N 0.962 121.275 120.200 0.188 0.000 2.179 51 E HA 0.095 4.445 4.350 0.000 0.000 0.275 51 E C -0.325 176.359 176.600 0.139 0.000 0.945 51 E CA -0.734 55.756 56.400 0.150 0.000 0.792 51 E CB 1.845 31.640 29.700 0.158 0.000 1.125 51 E HN 0.493 nan 8.360 nan 0.000 0.397 52 D N 2.308 122.757 120.400 0.082 0.000 2.190 52 D HA -0.125 4.515 4.640 0.000 0.000 0.200 52 D C 1.633 177.967 176.300 0.057 0.000 0.992 52 D CA 1.180 55.216 54.000 0.061 0.000 0.854 52 D CB -0.015 40.808 40.800 0.039 0.000 0.936 52 D HN 0.676 nan 8.370 nan 0.000 0.462 53 G N -0.643 108.189 108.800 0.054 0.000 3.042 53 G HA2 0.000 3.960 3.960 0.000 0.000 0.212 53 G HA3 0.000 3.960 3.960 0.000 0.000 0.212 53 G C 0.746 175.659 174.900 0.022 0.000 1.166 53 G CA -0.245 44.874 45.100 0.031 0.000 0.767 53 G HN 0.117 nan 8.290 nan 0.000 0.546 54 R N 0.104 120.631 120.500 0.045 0.000 2.596 54 R HA 0.532 4.872 4.340 0.000 0.000 0.267 54 R C 0.297 176.612 176.300 0.025 0.000 1.026 54 R CA -0.244 55.845 56.100 -0.018 0.000 1.087 54 R CB 0.914 31.142 30.300 -0.120 0.000 1.132 54 R HN 0.198 nan 8.270 nan 0.000 0.531 55 T N -2.166 112.363 114.554 -0.043 0.000 2.936 55 T HA 0.294 4.644 4.350 0.000 0.000 0.282 55 T C 1.434 176.168 174.700 0.057 0.000 1.003 55 T CA -0.920 61.182 62.100 0.003 0.000 1.005 55 T CB 0.763 69.614 68.868 -0.029 0.000 1.097 55 T HN 0.400 nan 8.240 nan 0.000 0.532 56 L N 0.694 121.944 121.223 0.044 0.000 2.093 56 L HA -0.045 4.295 4.340 0.000 0.000 0.208 56 L C 3.113 179.990 176.870 0.012 0.000 1.085 56 L CA 1.449 56.310 54.840 0.034 0.000 0.755 56 L CB -0.708 41.328 42.059 -0.039 0.000 0.904 56 L HN 0.890 nan 8.230 nan 0.000 0.435 57 S N -0.260 115.430 115.700 -0.016 0.000 2.382 57 S HA -0.200 4.270 4.470 0.000 0.000 0.228 57 S C 1.607 176.186 174.600 -0.036 0.000 1.027 57 S CA 1.409 59.595 58.200 -0.023 0.000 0.991 57 S CB -0.214 62.968 63.200 -0.029 0.000 0.823 57 S HN 0.381 nan 8.310 nan 0.000 0.469 58 D N 0.207 120.550 120.400 -0.096 0.000 2.158 58 D HA -0.112 4.528 4.640 0.000 0.000 0.197 58 D C 1.009 177.183 176.300 -0.210 0.000 0.995 58 D CA 1.337 55.209 54.000 -0.213 0.000 0.846 58 D CB -0.349 40.202 40.800 -0.415 0.000 0.941 58 D HN 0.642 nan 8.370 nan 0.000 0.456 59 Y N -0.289 120.016 120.300 0.007 0.000 2.461 59 Y HA 0.040 4.590 4.550 0.000 0.000 0.277 59 Y C 0.655 176.598 175.900 0.072 0.000 1.182 59 Y CA -0.398 57.732 58.100 0.049 0.000 1.276 59 Y CB 0.081 38.559 38.460 0.031 0.000 1.087 59 Y HN -0.153 nan 8.280 nan 0.000 0.519 60 N N 1.090 119.876 118.700 0.143 0.000 2.735 60 N HA -0.240 4.501 4.740 0.000 0.000 0.248 60 N C -0.870 174.679 175.510 0.065 0.000 1.083 60 N CA 0.349 53.470 53.050 0.118 0.000 0.703 60 N CB -1.471 37.116 38.487 0.168 0.000 1.005 60 N HN 0.396 nan 8.380 nan 0.000 0.550 61 I N 0.940 121.441 120.570 -0.115 0.000 2.379 61 I HA 0.089 4.259 4.170 0.000 0.000 0.290 61 I C 0.698 176.714 176.117 -0.167 0.000 1.063 61 I CA -0.249 60.822 61.300 -0.381 0.000 1.351 61 I CB 0.797 38.472 38.000 -0.541 0.000 1.410 61 I HN 0.121 nan 8.210 nan 0.000 0.505 62 Q N 5.561 125.296 119.800 -0.108 0.000 2.252 62 Q HA 0.318 4.658 4.340 0.000 0.000 0.256 62 Q C -0.325 175.634 176.000 -0.068 0.000 1.020 62 Q CA -1.027 54.747 55.803 -0.049 0.000 0.913 62 Q CB 1.276 30.020 28.738 0.011 0.000 1.286 62 Q HN 0.467 nan 8.270 nan 0.000 0.480 63 K N 0.822 121.186 120.400 -0.059 0.000 2.511 63 K HA -0.127 4.193 4.320 0.000 0.000 0.280 63 K C -0.503 176.056 176.600 -0.069 0.000 1.008 63 K CA 0.865 57.101 56.287 -0.084 0.000 1.050 63 K CB 0.173 32.635 32.500 -0.063 0.000 0.889 63 K HN 0.643 nan 8.250 nan 0.000 0.484 64 E N 0.422 120.529 120.200 -0.156 0.000 3.628 64 E HA -0.185 4.165 4.350 0.000 0.000 0.309 64 E C -0.793 175.876 176.600 0.114 0.000 0.839 64 E CA 0.789 57.133 56.400 -0.093 0.000 1.123 64 E CB -1.252 28.488 29.700 0.067 0.000 1.568 64 E HN 0.691 nan 8.360 nan 0.000 0.440 65 S N 0.483 116.212 115.700 0.047 0.000 2.579 65 S HA 0.267 4.737 4.470 0.000 0.000 0.275 65 S C 0.237 174.960 174.600 0.203 0.000 1.345 65 S CA 0.077 58.365 58.200 0.148 0.000 1.031 65 S CB 1.192 64.379 63.200 -0.021 0.000 0.892 65 S HN 0.158 nan 8.310 nan 0.000 0.529 66 T N 3.505 118.244 114.554 0.308 0.000 2.792 66 T HA 0.491 4.841 4.350 0.000 0.000 0.280 66 T C -0.306 174.518 174.700 0.207 0.000 0.990 66 T CA -0.514 61.721 62.100 0.224 0.000 0.960 66 T CB 0.391 69.345 68.868 0.144 0.000 0.939 66 T HN 0.331 nan 8.240 nan 0.000 0.439 67 L N 3.157 124.419 121.223 0.066 0.000 2.344 67 L HA 0.546 4.886 4.340 0.000 0.000 0.272 67 L C 0.276 177.043 176.870 -0.172 0.000 1.035 67 L CA -1.158 53.726 54.840 0.074 0.000 0.807 67 L CB 0.931 43.008 42.059 0.030 0.000 1.237 67 L HN 0.539 nan 8.230 nan 0.000 0.442 68 H N 2.397 121.517 119.070 0.084 0.000 2.466 68 H HA 0.340 4.896 4.556 0.000 0.000 0.338 68 H C -0.954 174.393 175.328 0.032 0.000 1.091 68 H CA -0.746 55.331 56.048 0.049 0.000 1.207 68 H CB 2.783 32.564 29.762 0.032 0.000 1.466 68 H HN 0.227 nan 8.280 nan 0.000 0.493 69 L N 4.490 125.764 121.223 0.085 0.000 2.265 69 L HA 0.285 4.625 4.340 0.000 0.000 0.289 69 L C -0.989 175.919 176.870 0.063 0.000 1.033 69 L CA -0.483 54.391 54.840 0.056 0.000 0.814 69 L CB 0.866 42.942 42.059 0.028 0.000 1.203 69 L HN 0.287 nan 8.230 nan 0.000 0.423 70 V N 6.262 126.208 119.914 0.052 0.000 2.417 70 V HA 0.421 4.541 4.120 0.000 0.000 0.291 70 V C -0.278 175.831 176.094 0.026 0.000 1.024 70 V CA -0.739 61.584 62.300 0.038 0.000 0.861 70 V CB 1.611 33.454 31.823 0.033 0.000 0.985 70 V HN 0.485 nan 8.190 nan 0.000 0.436 71 L N 5.228 126.463 121.223 0.021 0.000 2.292 71 L HA 0.476 4.816 4.340 0.000 0.000 0.284 71 L C 0.697 177.575 176.870 0.013 0.000 1.065 71 L CA -0.175 54.675 54.840 0.016 0.000 0.806 71 L CB 0.871 42.938 42.059 0.014 0.000 1.175 71 L HN 0.514 nan 8.230 nan 0.000 0.431 72 R N 2.300 122.807 120.500 0.012 0.000 2.502 72 R HA 0.030 4.370 4.340 0.000 0.000 0.292 72 R C -0.597 175.708 176.300 0.008 0.000 0.998 72 R CA -0.713 55.393 56.100 0.010 0.000 1.056 72 R CB 0.241 30.547 30.300 0.009 0.000 0.939 72 R HN 0.307 nan 8.270 nan 0.000 0.411 73 L N 4.542 125.770 121.223 0.007 0.000 2.771 73 L HA -0.101 4.239 4.340 0.000 0.000 0.278 73 L C 1.234 178.107 176.870 0.006 0.000 1.175 73 L CA 1.025 55.868 54.840 0.006 0.000 0.973 73 L CB -0.554 41.508 42.059 0.005 0.000 1.286 73 L HN 0.349 nan 8.230 nan 0.000 0.481 74 R N 3.086 123.590 120.500 0.006 0.000 2.480 74 R HA 0.279 4.619 4.340 0.000 0.000 0.303 74 R C 1.265 177.568 176.300 0.005 0.000 0.985 74 R CA 1.071 57.174 56.100 0.005 0.000 1.051 74 R CB -0.061 30.242 30.300 0.005 0.000 0.935 74 R HN 0.888 nan 8.270 nan 0.000 0.410 75 G N 2.343 111.146 108.800 0.005 0.000 2.176 75 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 75 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 75 G C 0.617 175.520 174.900 0.004 0.000 0.979 75 G CA -0.057 45.046 45.100 0.004 0.000 0.641 75 G HN 1.401 nan 8.290 nan 0.000 0.530 76 G N 0.000 108.803 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.103 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925