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 2ahm_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPLGSSKMSD VKCTSVVLLS VLQQLRVESS SKLWAQCVQL HNDILLAKDT DATA SEQUENCE TEAFEKMVSL LSVLLSMQGA VDINRL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.101 45.100 0.001 0.000 0.000 2 P HA 0.494 nan 4.420 nan 0.000 0.271 2 P C 0.769 178.069 177.300 0.000 0.000 1.233 2 P CA -0.568 62.532 63.100 0.000 0.000 0.789 2 P CB 0.899 32.599 31.700 -0.001 0.000 0.951 3 L N 0.924 122.147 121.223 0.000 0.000 1.932 3 L HA 0.252 4.592 4.340 -0.000 0.000 0.213 3 L C 0.905 177.774 176.870 -0.001 0.000 1.108 3 L CA 1.725 56.565 54.840 0.001 0.000 0.778 3 L CB -1.125 40.935 42.059 0.002 0.000 0.891 3 L HN 0.764 nan 8.230 nan 0.000 0.436 4 G N -0.064 108.735 108.800 -0.002 0.000 2.643 4 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.280 4 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.280 4 G C 0.350 175.246 174.900 -0.007 0.000 1.120 4 G CA 0.578 45.675 45.100 -0.006 0.000 1.165 4 G HN 1.037 nan 8.290 nan 0.000 0.540 5 S N -0.498 115.200 115.700 -0.004 0.000 3.405 5 S HA -0.241 4.229 4.470 -0.000 0.000 0.373 5 S C 2.269 176.867 174.600 -0.003 0.000 0.939 5 S CA 1.498 59.696 58.200 -0.003 0.000 1.295 5 S CB -1.230 61.965 63.200 -0.009 0.000 0.919 5 S HN 1.969 nan 8.310 nan 0.000 0.535 6 S N 2.072 117.774 115.700 0.004 0.000 2.422 6 S HA -0.307 4.163 4.470 -0.000 0.000 0.248 6 S C 1.784 176.389 174.600 0.009 0.000 1.069 6 S CA 1.969 60.174 58.200 0.007 0.000 1.214 6 S CB -0.385 62.823 63.200 0.014 0.000 1.122 6 S HN 0.836 nan 8.310 nan 0.000 0.432 7 K N -0.136 120.280 120.400 0.026 0.000 2.032 7 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 7 K C 2.296 178.890 176.600 -0.010 0.000 1.048 7 K CA 1.697 58.010 56.287 0.044 0.000 0.927 7 K CB -0.240 32.321 32.500 0.101 0.000 0.712 7 K HN 0.247 nan 8.250 nan 0.000 0.441 8 M N 0.575 120.161 119.600 -0.024 0.000 2.159 8 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 8 M C 2.102 178.351 176.300 -0.085 0.000 1.063 8 M CA 1.852 57.107 55.300 -0.075 0.000 1.110 8 M CB -0.431 32.139 32.600 -0.050 0.000 1.374 8 M HN 0.091 nan 8.290 nan 0.000 0.411 9 S N -0.300 115.370 115.700 -0.051 0.000 2.368 9 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 9 S C 1.671 176.241 174.600 -0.049 0.000 1.030 9 S CA 1.780 59.953 58.200 -0.045 0.000 0.999 9 S CB -0.616 62.570 63.200 -0.024 0.000 0.844 9 S HN 0.588 nan 8.310 nan 0.000 0.459 10 D N 0.922 121.298 120.400 -0.041 0.000 2.117 10 D HA -0.033 4.607 4.640 -0.000 0.000 0.198 10 D C 2.158 178.415 176.300 -0.071 0.000 0.982 10 D CA 1.194 55.175 54.000 -0.033 0.000 0.828 10 D CB -0.536 40.265 40.800 0.001 0.000 0.967 10 D HN 0.364 nan 8.370 nan 0.000 0.464 11 V N 1.246 121.073 119.914 -0.146 0.000 2.358 11 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 11 V C 2.299 178.280 176.094 -0.189 0.000 1.047 11 V CA 1.500 63.646 62.300 -0.256 0.000 1.035 11 V CB -0.364 31.147 31.823 -0.519 0.000 0.658 11 V HN 0.168 nan 8.190 nan 0.000 0.452 12 K N -0.753 119.552 120.400 -0.158 0.000 2.097 12 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 12 K C 2.289 178.835 176.600 -0.090 0.000 1.050 12 K CA 1.598 57.802 56.287 -0.139 0.000 0.938 12 K CB -0.552 31.873 32.500 -0.126 0.000 0.718 12 K HN 0.517 nan 8.250 nan 0.000 0.442 13 C N 1.179 120.443 119.300 -0.059 0.000 2.440 13 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 13 C C 2.604 177.590 174.990 -0.007 0.000 1.295 13 C CA 1.159 60.163 59.018 -0.022 0.000 1.738 13 C CB -0.870 26.862 27.740 -0.014 0.000 1.987 13 C HN 0.455 nan 8.230 nan 0.000 0.492 14 T N 0.531 115.072 114.554 -0.022 0.000 2.867 14 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 14 T C 1.983 176.689 174.700 0.011 0.000 1.057 14 T CA 1.817 63.914 62.100 -0.003 0.000 1.136 14 T CB -0.371 68.489 68.868 -0.012 0.000 0.874 14 T HN 0.830 nan 8.240 nan 0.000 0.466 15 S N 1.130 116.824 115.700 -0.010 0.000 2.387 15 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 15 S C 2.155 176.852 174.600 0.163 0.000 1.026 15 S CA 0.759 58.978 58.200 0.032 0.000 0.972 15 S CB -0.781 62.383 63.200 -0.061 0.000 0.814 15 S HN 0.301 nan 8.310 nan 0.000 0.477 16 V N 1.786 121.785 119.914 0.143 0.000 2.343 16 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 16 V C 2.679 178.842 176.094 0.116 0.000 1.051 16 V CA 1.640 64.069 62.300 0.214 0.000 1.036 16 V CB -0.774 31.139 31.823 0.150 0.000 0.654 16 V HN 0.478 nan 8.190 nan 0.000 0.451 17 V N -0.258 119.702 119.914 0.077 0.000 2.515 17 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 17 V C 2.302 178.432 176.094 0.060 0.000 1.058 17 V CA 1.696 64.030 62.300 0.057 0.000 1.064 17 V CB -0.452 31.395 31.823 0.041 0.000 0.675 17 V HN 0.508 nan 8.190 nan 0.000 0.461 18 L N -0.359 120.905 121.223 0.068 0.000 2.027 18 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 18 L C 2.156 179.073 176.870 0.078 0.000 1.074 18 L CA 1.765 56.645 54.840 0.067 0.000 0.745 18 L CB -0.759 41.336 42.059 0.061 0.000 0.898 18 L HN 0.172 nan 8.230 nan 0.000 0.433 19 L N -1.039 120.230 121.223 0.076 0.000 2.079 19 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 19 L C 2.389 179.340 176.870 0.135 0.000 1.081 19 L CA 1.846 56.715 54.840 0.047 0.000 0.752 19 L CB -0.394 41.559 42.059 -0.175 0.000 0.896 19 L HN 0.389 nan 8.230 nan 0.000 0.433 20 S N -0.726 115.027 115.700 0.088 0.000 2.355 20 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 20 S C 1.936 176.578 174.600 0.071 0.000 1.031 20 S CA 1.198 59.447 58.200 0.081 0.000 0.993 20 S CB -0.272 62.959 63.200 0.052 0.000 0.859 20 S HN 0.275 nan 8.310 nan 0.000 0.453 21 V N 1.876 121.829 119.914 0.065 0.000 2.392 21 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 21 V C 2.255 178.387 176.094 0.063 0.000 1.059 21 V CA 1.285 63.616 62.300 0.051 0.000 1.051 21 V CB -0.651 31.201 31.823 0.047 0.000 0.658 21 V HN 0.300 nan 8.190 nan 0.000 0.455 22 L N -0.303 120.986 121.223 0.109 0.000 2.017 22 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 22 L C 2.529 179.467 176.870 0.114 0.000 1.073 22 L CA 2.032 56.963 54.840 0.152 0.000 0.745 22 L CB -1.132 41.077 42.059 0.251 0.000 0.894 22 L HN 0.415 nan 8.230 nan 0.000 0.432 23 Q N -1.077 118.791 119.800 0.113 0.000 2.084 23 Q HA -0.303 4.037 4.340 -0.000 0.000 0.202 23 Q C 2.219 178.147 176.000 -0.120 0.000 0.978 23 Q CA 1.908 57.620 55.803 -0.152 0.000 0.844 23 Q CB -0.041 28.631 28.738 -0.109 0.000 0.898 23 Q HN 0.455 nan 8.270 nan 0.000 0.426 24 Q N 0.387 120.163 119.800 -0.039 0.000 2.181 24 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 24 Q C 1.424 177.401 176.000 -0.038 0.000 0.980 24 Q CA 1.321 57.103 55.803 -0.035 0.000 0.862 24 Q CB -0.095 28.639 28.738 -0.007 0.000 0.905 24 Q HN 0.484 nan 8.270 nan 0.000 0.429 25 L N 0.129 121.338 121.223 -0.023 0.000 2.627 25 L HA 0.210 4.550 4.340 -0.000 0.000 0.232 25 L C -0.004 176.841 176.870 -0.042 0.000 1.150 25 L CA 0.127 54.956 54.840 -0.018 0.000 0.917 25 L CB -0.122 41.943 42.059 0.009 0.000 1.104 25 L HN 0.269 nan 8.230 nan 0.000 0.445 26 R N -2.204 118.242 120.500 -0.090 0.000 3.770 26 R HA -0.155 4.185 4.340 -0.000 0.000 0.305 26 R C 1.064 177.287 176.300 -0.130 0.000 1.184 26 R CA 0.287 56.307 56.100 -0.133 0.000 0.823 26 R CB -2.482 27.763 30.300 -0.092 0.000 1.285 26 R HN 0.144 nan 8.270 nan 0.000 0.499 27 V N 0.291 120.146 119.914 -0.099 0.000 2.867 27 V HA -0.208 3.912 4.120 -0.000 0.000 0.260 27 V C 2.321 178.369 176.094 -0.076 0.000 1.099 27 V CA 2.185 64.488 62.300 0.004 0.000 1.122 27 V CB -0.254 31.679 31.823 0.184 0.000 0.708 27 V HN 0.372 nan 8.190 nan 0.000 0.490 28 E N 0.593 120.525 120.200 -0.446 0.000 2.333 28 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 28 E C 2.207 178.632 176.600 -0.291 0.000 1.007 28 E CA 1.126 57.094 56.400 -0.721 0.000 0.845 28 E CB -0.067 28.992 29.700 -1.067 0.000 0.766 28 E HN 0.781 nan 8.360 nan 0.000 0.507 29 S N -0.795 114.801 115.700 -0.173 0.000 2.515 29 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 29 S C 1.121 175.703 174.600 -0.030 0.000 0.987 29 S CA 0.401 58.546 58.200 -0.091 0.000 0.936 29 S CB 0.312 63.469 63.200 -0.071 0.000 0.766 29 S HN 0.035 nan 8.310 nan 0.000 0.528 30 S N 1.665 117.370 115.700 0.008 0.000 2.475 30 S HA 0.424 4.894 4.470 -0.000 0.000 0.249 30 S C 1.152 175.821 174.600 0.114 0.000 1.298 30 S CA -0.163 58.069 58.200 0.054 0.000 1.125 30 S CB 0.389 63.626 63.200 0.061 0.000 1.054 30 S HN 0.555 nan 8.310 nan 0.000 0.484 31 S N 4.801 120.559 115.700 0.097 0.000 2.387 31 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 31 S C 1.812 176.499 174.600 0.145 0.000 1.035 31 S CA 0.780 59.066 58.200 0.145 0.000 1.014 31 S CB -0.316 62.939 63.200 0.092 0.000 0.836 31 S HN 0.646 nan 8.310 nan 0.000 0.466 32 K N 1.106 121.562 120.400 0.094 0.000 2.025 32 K HA 0.122 4.442 4.320 -0.000 0.000 0.207 32 K C 2.178 178.820 176.600 0.071 0.000 1.049 32 K CA 0.952 57.279 56.287 0.067 0.000 0.933 32 K CB -1.082 31.445 32.500 0.046 0.000 0.714 32 K HN 0.439 nan 8.250 nan 0.000 0.438 33 L N 0.597 121.877 121.223 0.095 0.000 2.056 33 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 33 L C 2.151 179.098 176.870 0.128 0.000 1.078 33 L CA 1.524 56.420 54.840 0.095 0.000 0.749 33 L CB -0.647 41.473 42.059 0.103 0.000 0.901 33 L HN 0.362 nan 8.230 nan 0.000 0.433 34 W N 0.276 121.573 121.300 -0.005 0.000 2.374 34 W HA -0.229 4.431 4.660 0.000 0.000 0.288 34 W C 2.027 178.541 176.519 -0.008 0.000 1.218 34 W CA 1.549 58.888 57.345 -0.010 0.000 1.245 34 W CB -0.020 29.431 29.460 -0.015 0.000 1.126 34 W HN 0.381 nan 8.180 nan 0.000 0.545 35 A N 0.339 123.128 122.820 -0.051 0.000 1.930 35 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 35 A C 1.801 179.277 177.584 -0.180 0.000 1.175 35 A CA 1.939 53.888 52.037 -0.146 0.000 0.627 35 A CB -1.011 17.977 19.000 -0.019 0.000 0.815 35 A HN 0.403 nan 8.150 nan 0.000 0.443 36 Q N -0.223 119.512 119.800 -0.109 0.000 2.079 36 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 36 Q C 1.969 177.882 176.000 -0.145 0.000 0.974 36 Q CA 2.232 57.980 55.803 -0.092 0.000 0.840 36 Q CB -1.073 27.641 28.738 -0.040 0.000 0.898 36 Q HN 0.621 nan 8.270 nan 0.000 0.430 37 C N -1.080 118.095 119.300 -0.209 0.000 2.413 37 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 37 C C 2.598 177.370 174.990 -0.363 0.000 1.236 37 C CA 0.915 59.774 59.018 -0.264 0.000 1.735 37 C CB -1.042 26.511 27.740 -0.311 0.000 2.031 37 C HN 0.401 nan 8.230 nan 0.000 0.474 38 V N 0.358 119.920 119.914 -0.587 0.000 2.407 38 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 38 V C 2.466 178.453 176.094 -0.179 0.000 1.055 38 V CA 2.183 64.195 62.300 -0.479 0.000 1.049 38 V CB -0.792 30.694 31.823 -0.562 0.000 0.662 38 V HN 0.531 nan 8.190 nan 0.000 0.455 39 Q N -0.422 119.282 119.800 -0.159 0.000 2.020 39 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 39 Q C 2.075 178.040 176.000 -0.058 0.000 0.982 39 Q CA 1.722 57.475 55.803 -0.084 0.000 0.838 39 Q CB -0.348 28.346 28.738 -0.074 0.000 0.899 39 Q HN 0.384 nan 8.270 nan 0.000 0.423 40 L N 0.560 121.746 121.223 -0.061 0.000 2.012 40 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 40 L C 2.500 179.351 176.870 -0.031 0.000 1.073 40 L CA 2.252 57.067 54.840 -0.042 0.000 0.748 40 L CB -1.837 40.200 42.059 -0.035 0.000 0.891 40 L HN 0.563 nan 8.230 nan 0.000 0.431 41 H N 0.170 119.165 119.070 -0.124 0.000 2.319 41 H HA -0.170 4.386 4.556 0.000 0.000 0.299 41 H C 1.874 177.145 175.328 -0.095 0.000 1.092 41 H CA 1.993 57.974 56.048 -0.112 0.000 1.302 41 H CB 0.156 29.833 29.762 -0.142 0.000 1.373 41 H HN 0.316 nan 8.280 nan 0.000 0.497 42 N N 1.037 119.714 118.700 -0.038 0.000 2.120 42 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 42 N C 1.528 176.962 175.510 -0.128 0.000 1.024 42 N CA 1.361 54.356 53.050 -0.092 0.000 0.852 42 N CB -0.499 37.984 38.487 -0.007 0.000 1.003 42 N HN 0.476 nan 8.380 nan 0.000 0.424 43 D N 0.415 120.759 120.400 -0.095 0.000 2.219 43 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 43 D C 1.968 178.204 176.300 -0.108 0.000 0.970 43 D CA 0.371 54.321 54.000 -0.083 0.000 0.851 43 D CB -0.036 40.728 40.800 -0.059 0.000 0.943 43 D HN 0.343 nan 8.370 nan 0.000 0.488 44 I N 0.304 120.785 120.570 -0.147 0.000 2.406 44 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 44 I C 2.246 178.250 176.117 -0.189 0.000 1.122 44 I CA 0.472 61.672 61.300 -0.166 0.000 1.431 44 I CB 0.024 37.914 38.000 -0.184 0.000 1.087 44 I HN -0.071 nan 8.210 nan 0.000 0.424 45 L N 0.199 121.274 121.223 -0.246 0.000 2.362 45 L HA -0.125 4.215 4.340 -0.000 0.000 0.219 45 L C 1.883 178.673 176.870 -0.133 0.000 1.134 45 L CA 1.006 55.718 54.840 -0.214 0.000 0.807 45 L CB -0.116 41.780 42.059 -0.272 0.000 0.927 45 L HN 0.317 nan 8.230 nan 0.000 0.447 46 L N -1.085 120.069 121.223 -0.114 0.000 2.766 46 L HA 0.301 4.641 4.340 -0.000 0.000 0.242 46 L C 1.223 178.053 176.870 -0.067 0.000 1.136 46 L CA -0.540 54.254 54.840 -0.077 0.000 0.933 46 L CB -0.049 41.972 42.059 -0.062 0.000 1.241 46 L HN 0.029 nan 8.230 nan 0.000 0.522 47 A N 0.530 123.302 122.820 -0.080 0.000 2.586 47 A HA -0.050 4.270 4.320 -0.000 0.000 0.231 47 A C 1.136 178.688 177.584 -0.052 0.000 1.055 47 A CA 0.496 52.494 52.037 -0.065 0.000 0.756 47 A CB 0.382 19.333 19.000 -0.082 0.000 0.988 47 A HN 0.159 nan 8.150 nan 0.000 0.509 48 K N 0.075 120.454 120.400 -0.036 0.000 2.287 48 K HA 0.083 4.403 4.320 -0.000 0.000 0.199 48 K C 0.252 176.840 176.600 -0.019 0.000 1.061 48 K CA 0.769 57.040 56.287 -0.026 0.000 0.976 48 K CB 0.355 32.844 32.500 -0.019 0.000 0.898 48 K HN 0.834 nan 8.250 nan 0.000 0.492 49 D N -1.028 119.365 120.400 -0.013 0.000 2.181 49 D HA 0.035 4.675 4.640 -0.000 0.000 0.248 49 D C 0.374 176.679 176.300 0.008 0.000 1.020 49 D CA 0.117 54.119 54.000 0.004 0.000 0.891 49 D CB 2.100 42.908 40.800 0.013 0.000 1.187 49 D HN -0.019 nan 8.370 nan 0.000 0.443 50 T N 1.555 116.131 114.554 0.036 0.000 2.915 50 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 50 T C 1.542 176.348 174.700 0.176 0.000 1.071 50 T CA 1.696 63.839 62.100 0.071 0.000 1.132 50 T CB 0.121 69.068 68.868 0.132 0.000 0.878 50 T HN 0.452 nan 8.240 nan 0.000 0.479 51 T N 1.538 116.179 114.554 0.146 0.000 2.777 51 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 51 T C 1.813 176.586 174.700 0.123 0.000 1.040 51 T CA 1.575 63.770 62.100 0.159 0.000 1.141 51 T CB -0.264 68.654 68.868 0.083 0.000 0.868 51 T HN 0.703 nan 8.240 nan 0.000 0.444 52 E N 1.564 121.799 120.200 0.058 0.000 2.077 52 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 52 E C 2.363 178.968 176.600 0.008 0.000 0.989 52 E CA 1.149 57.565 56.400 0.027 0.000 0.800 52 E CB -0.315 29.386 29.700 0.002 0.000 0.746 52 E HN 0.438 nan 8.360 nan 0.000 0.452 53 A N 0.790 123.591 122.820 -0.031 0.000 1.865 53 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 53 A C 2.032 179.542 177.584 -0.123 0.000 1.191 53 A CA 1.536 53.496 52.037 -0.128 0.000 0.623 53 A CB -1.150 17.706 19.000 -0.241 0.000 0.826 53 A HN 0.429 nan 8.150 nan 0.000 0.444 54 F N 0.265 120.205 119.950 -0.016 0.000 2.171 54 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 54 F C 2.533 178.327 175.800 -0.010 0.000 1.090 54 F CA 1.701 59.694 58.000 -0.012 0.000 1.293 54 F CB -0.152 38.843 39.000 -0.009 0.000 1.013 54 F HN 0.341 nan 8.300 nan 0.000 0.486 55 E N 0.128 120.428 120.200 0.167 0.000 2.051 55 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 55 E C 2.165 178.798 176.600 0.056 0.000 0.991 55 E CA 0.956 57.412 56.400 0.093 0.000 0.799 55 E CB -0.131 29.605 29.700 0.060 0.000 0.748 55 E HN 0.247 nan 8.360 nan 0.000 0.449 56 K N 0.602 121.017 120.400 0.026 0.000 2.063 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 56 K C 2.130 178.733 176.600 0.005 0.000 1.048 56 K CA 1.069 57.356 56.287 0.000 0.000 0.928 56 K CB -0.350 32.133 32.500 -0.030 0.000 0.713 56 K HN 0.158 nan 8.250 nan 0.000 0.442 57 M N 0.849 120.453 119.600 0.007 0.000 2.213 57 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 57 M C 1.796 178.128 176.300 0.053 0.000 1.062 57 M CA 1.124 56.434 55.300 0.017 0.000 1.105 57 M CB 0.009 32.610 32.600 0.001 0.000 1.385 57 M HN -0.145 nan 8.290 nan 0.000 0.417 58 V N -0.676 119.281 119.914 0.073 0.000 2.358 58 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 58 V C 2.332 178.449 176.094 0.040 0.000 1.047 58 V CA 2.023 64.361 62.300 0.064 0.000 1.035 58 V CB -0.881 30.979 31.823 0.063 0.000 0.658 58 V HN 0.523 nan 8.190 nan 0.000 0.452 59 S N 0.066 115.784 115.700 0.030 0.000 2.348 59 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 59 S C 1.906 176.516 174.600 0.018 0.000 1.033 59 S CA 1.760 59.972 58.200 0.019 0.000 1.010 59 S CB -0.453 62.753 63.200 0.010 0.000 0.891 59 S HN 0.433 nan 8.310 nan 0.000 0.442 60 L N 1.552 122.784 121.223 0.015 0.000 2.079 60 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 60 L C 2.031 178.918 176.870 0.028 0.000 1.081 60 L CA 1.443 56.292 54.840 0.015 0.000 0.752 60 L CB -0.672 41.394 42.059 0.011 0.000 0.896 60 L HN 0.283 nan 8.230 nan 0.000 0.433 61 L N -0.645 120.598 121.223 0.034 0.000 2.093 61 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 61 L C 2.737 179.628 176.870 0.036 0.000 1.085 61 L CA 1.999 56.863 54.840 0.039 0.000 0.755 61 L CB -0.991 41.095 42.059 0.046 0.000 0.904 61 L HN 0.579 nan 8.230 nan 0.000 0.435 62 S N -1.816 113.903 115.700 0.032 0.000 2.440 62 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 62 S C 1.881 176.499 174.600 0.030 0.000 1.010 62 S CA 1.322 59.540 58.200 0.028 0.000 0.972 62 S CB -1.165 62.050 63.200 0.024 0.000 0.774 62 S HN 0.268 nan 8.310 nan 0.000 0.501 63 V N 1.548 121.482 119.914 0.033 0.000 2.358 63 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 63 V C 2.461 178.582 176.094 0.044 0.000 1.047 63 V CA 1.657 63.981 62.300 0.039 0.000 1.035 63 V CB -0.873 30.977 31.823 0.046 0.000 0.658 63 V HN 0.535 nan 8.190 nan 0.000 0.452 64 L N -0.095 121.156 121.223 0.046 0.000 2.017 64 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 64 L C 2.178 179.069 176.870 0.035 0.000 1.073 64 L CA 1.894 56.761 54.840 0.046 0.000 0.745 64 L CB -0.577 41.510 42.059 0.047 0.000 0.894 64 L HN 0.198 nan 8.230 nan 0.000 0.432 65 L N -0.340 120.902 121.223 0.032 0.000 2.131 65 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 65 L C 2.694 179.578 176.870 0.024 0.000 1.092 65 L CA 1.300 56.156 54.840 0.026 0.000 0.759 65 L CB -0.900 41.174 42.059 0.025 0.000 0.903 65 L HN 0.560 nan 8.230 nan 0.000 0.435 66 S N -0.217 115.498 115.700 0.025 0.000 2.419 66 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 66 S C 1.379 175.992 174.600 0.022 0.000 1.016 66 S CA 0.629 58.843 58.200 0.023 0.000 0.974 66 S CB -0.462 62.752 63.200 0.024 0.000 0.786 66 S HN 0.367 nan 8.310 nan 0.000 0.492 67 M N 2.601 122.216 119.600 0.024 0.000 3.705 67 M HA 0.204 4.684 4.480 -0.000 0.000 0.191 67 M C 0.194 176.504 176.300 0.017 0.000 1.570 67 M CA -0.181 55.132 55.300 0.022 0.000 1.714 67 M CB -0.559 32.056 32.600 0.025 0.000 1.148 67 M HN 0.289 nan 8.290 nan 0.000 0.547 68 Q N 1.211 121.020 119.800 0.015 0.000 2.269 68 Q HA 0.175 4.515 4.340 -0.000 0.000 0.300 68 Q C 1.084 177.090 176.000 0.011 0.000 1.070 68 Q CA 1.989 57.799 55.803 0.013 0.000 0.957 68 Q CB 0.329 29.073 28.738 0.011 0.000 1.131 68 Q HN 0.758 nan 8.270 nan 0.000 0.377 69 G N 3.077 111.883 108.800 0.010 0.000 3.079 69 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.214 69 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.214 69 G C 0.804 175.709 174.900 0.008 0.000 1.335 69 G CA 0.142 45.246 45.100 0.008 0.000 0.822 69 G HN 1.371 nan 8.290 nan 0.000 0.545 70 A N 0.258 123.083 122.820 0.008 0.000 2.248 70 A HA 0.530 4.850 4.320 -0.000 0.000 0.210 70 A C 2.119 179.709 177.584 0.010 0.000 1.174 70 A CA 2.587 54.628 52.037 0.008 0.000 0.750 70 A CB -0.213 18.791 19.000 0.007 0.000 0.780 70 A HN 1.250 nan 8.150 nan 0.000 0.478 71 V N -1.737 118.184 119.914 0.012 0.000 3.029 71 V HA 0.121 4.241 4.120 -0.000 0.000 0.230 71 V C 0.542 176.643 176.094 0.012 0.000 1.254 71 V CA 0.543 62.852 62.300 0.014 0.000 1.276 71 V CB -0.529 31.305 31.823 0.018 0.000 1.080 71 V HN 0.534 nan 8.190 nan 0.000 0.495 72 D N 0.515 120.922 120.400 0.011 0.000 2.956 72 D HA -0.164 4.476 4.640 -0.000 0.000 0.240 72 D C 0.711 177.018 176.300 0.011 0.000 1.141 72 D CA 0.318 54.324 54.000 0.010 0.000 0.820 72 D CB -0.696 40.109 40.800 0.008 0.000 0.988 72 D HN 0.237 nan 8.370 nan 0.000 0.417 73 I N 0.997 121.575 120.570 0.012 0.000 2.700 73 I HA -0.226 3.944 4.170 -0.000 0.000 0.261 73 I C 2.044 178.168 176.117 0.011 0.000 1.219 73 I CA 1.670 62.978 61.300 0.013 0.000 1.463 73 I CB -1.344 36.665 38.000 0.015 0.000 1.092 73 I HN 0.498 nan 8.210 nan 0.000 0.452 74 N N 1.848 120.554 118.700 0.010 0.000 2.109 74 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 74 N C 1.793 177.307 175.510 0.008 0.000 1.034 74 N CA 0.661 53.716 53.050 0.008 0.000 0.846 74 N CB -0.656 37.836 38.487 0.007 0.000 1.010 74 N HN 0.013 nan 8.380 nan 0.000 0.425 75 R N -0.034 120.470 120.500 0.008 0.000 2.366 75 R HA 0.247 4.587 4.340 -0.000 0.000 0.201 75 R C -0.581 175.724 176.300 0.008 0.000 1.057 75 R CA -0.005 56.100 56.100 0.007 0.000 1.086 75 R CB -0.999 29.305 30.300 0.006 0.000 0.914 75 R HN 0.479 nan 8.270 nan 0.000 0.476 76 L N 0.000 121.228 121.223 0.009 0.000 2.949 76 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 76 L CA 0.000 54.846 54.840 0.010 0.000 0.813 76 L CB 0.000 42.066 42.059 0.012 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502