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 2z1c_1_B DATA FIRST_RESID 2 DATA SEQUENCE CLAVPGKVIE VNGPVAVVDF GGVKREVRLD LMPDTKPGDW VIVHTGFAIE DATA SEQUENCE KLDEKKAMEI LEAWAEVEKA MEGF 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 2 C HA 0.000 nan 4.460 nan 0.000 0.000 2 C C 0.000 175.028 174.990 0.063 0.000 0.000 2 C CA 0.000 59.054 59.018 0.059 0.000 0.000 2 C CB 0.000 27.752 27.740 0.020 0.000 0.000 3 L N 2.405 123.702 121.223 0.123 0.000 2.356 3 L HA 0.884 5.224 4.340 0.001 0.000 0.277 3 L C 0.408 177.509 176.870 0.384 0.000 0.996 3 L CA -0.133 54.798 54.840 0.151 0.000 0.822 3 L CB 1.239 43.237 42.059 -0.101 0.000 1.256 3 L HN 0.345 nan 8.230 nan 0.000 0.413 4 A N 4.102 127.101 122.820 0.300 0.000 2.346 4 A HA 0.571 4.892 4.320 0.001 0.000 0.252 4 A C -0.625 177.213 177.584 0.423 0.000 1.089 4 A CA -0.328 51.892 52.037 0.304 0.000 0.797 4 A CB 0.439 19.563 19.000 0.207 0.000 1.047 4 A HN 0.542 nan 8.150 nan 0.000 0.494 5 V N 3.414 123.472 119.914 0.241 0.000 2.304 5 V HA 0.294 4.415 4.120 0.001 0.000 0.278 5 V C -2.318 173.958 176.094 0.304 0.000 1.018 5 V CA -1.274 61.107 62.300 0.136 0.000 0.814 5 V CB 0.835 32.553 31.823 -0.175 0.000 1.021 5 V HN 0.782 nan 8.190 nan 0.000 0.440 6 P HA 0.418 nan 4.420 nan 0.000 0.272 6 P C 0.177 177.692 177.300 0.359 0.000 1.223 6 P CA 0.241 63.545 63.100 0.340 0.000 0.784 6 P CB 0.916 32.760 31.700 0.240 0.000 0.923 7 G N 0.538 109.390 108.800 0.088 0.000 2.612 7 G HA2 0.535 4.496 3.960 0.001 0.000 0.298 7 G HA3 0.535 4.496 3.960 0.001 0.000 0.298 7 G C -1.601 172.981 174.900 -0.529 0.000 1.336 7 G CA -0.684 44.002 45.100 -0.691 0.000 0.953 7 G HN 0.404 nan 8.290 nan 0.000 0.482 8 K N 1.126 121.019 120.400 -0.846 0.000 2.211 8 K HA 0.497 4.818 4.320 0.001 0.000 0.275 8 K C -0.142 176.094 176.600 -0.608 0.000 1.024 8 K CA -0.546 55.117 56.287 -1.040 0.000 0.887 8 K CB 1.438 33.120 32.500 -1.364 0.000 1.084 8 K HN 0.220 nan 8.250 nan 0.000 0.463 9 V N 7.051 126.687 119.914 -0.462 0.000 2.485 9 V HA -0.006 4.114 4.120 0.001 0.000 0.287 9 V C 1.147 177.084 176.094 -0.263 0.000 1.022 9 V CA 0.273 62.402 62.300 -0.285 0.000 1.067 9 V CB 0.245 31.955 31.823 -0.189 0.000 0.967 9 V HN 0.789 nan 8.190 nan 0.000 0.479 10 I N 1.538 121.986 120.570 -0.204 0.000 3.939 10 I HA 0.496 4.666 4.170 0.001 0.000 0.313 10 I C 0.669 176.719 176.117 -0.113 0.000 1.274 10 I CA 0.421 61.622 61.300 -0.164 0.000 1.301 10 I CB 0.430 38.337 38.000 -0.156 0.000 1.105 10 I HN 0.634 nan 8.210 nan 0.000 0.427 11 E N 0.793 120.934 120.200 -0.098 0.000 2.343 11 E HA 0.619 4.970 4.350 0.001 0.000 0.278 11 E C -1.771 174.792 176.600 -0.063 0.000 0.910 11 E CA -0.795 55.562 56.400 -0.071 0.000 0.757 11 E CB 2.998 32.663 29.700 -0.059 0.000 1.218 11 E HN -0.018 nan 8.360 nan 0.000 0.435 12 V N 3.963 123.847 119.914 -0.051 0.000 2.588 12 V HA 0.500 4.620 4.120 0.001 0.000 0.304 12 V C -0.767 175.307 176.094 -0.033 0.000 1.042 12 V CA -0.854 61.420 62.300 -0.042 0.000 0.877 12 V CB 1.892 33.692 31.823 -0.038 0.000 0.996 12 V HN 0.672 nan 8.190 nan 0.000 0.425 13 N N 4.137 122.819 118.700 -0.031 0.000 2.675 13 N HA 0.458 5.198 4.740 0.001 0.000 0.254 13 N C 0.426 175.923 175.510 -0.023 0.000 1.224 13 N CA 0.511 53.546 53.050 -0.026 0.000 0.777 13 N CB 1.990 40.461 38.487 -0.027 0.000 1.256 13 N HN 1.031 nan 8.380 nan 0.000 0.531 14 G N 3.353 112.143 108.800 -0.017 0.000 2.531 14 G HA2 -0.275 3.686 3.960 0.001 0.000 0.274 14 G HA3 -0.275 3.686 3.960 0.001 0.000 0.274 14 G C -1.625 173.268 174.900 -0.013 0.000 1.159 14 G CA -0.140 44.952 45.100 -0.013 0.000 0.969 14 G HN 0.383 nan 8.290 nan 0.000 0.554 15 P HA 0.174 nan 4.420 nan 0.000 0.239 15 P C 0.533 177.804 177.300 -0.048 0.000 1.184 15 P CA 1.889 64.979 63.100 -0.017 0.000 0.760 15 P CB -0.372 31.321 31.700 -0.013 0.000 0.884 16 V N -3.851 116.033 119.914 -0.049 0.000 2.789 16 V HA 0.910 5.030 4.120 0.001 0.000 0.311 16 V C -0.801 175.262 176.094 -0.052 0.000 1.073 16 V CA -1.492 60.768 62.300 -0.066 0.000 0.921 16 V CB 1.814 33.595 31.823 -0.070 0.000 1.009 16 V HN 0.058 nan 8.190 nan 0.000 0.426 17 A N 3.013 125.800 122.820 -0.055 0.000 2.384 17 A HA 0.924 5.244 4.320 0.001 0.000 0.312 17 A C -0.652 176.903 177.584 -0.047 0.000 1.113 17 A CA -0.834 51.172 52.037 -0.051 0.000 0.779 17 A CB 2.036 21.005 19.000 -0.052 0.000 1.307 17 A HN 1.369 nan 8.150 nan 0.000 0.436 18 V N 1.464 121.346 119.914 -0.054 0.000 2.407 18 V HA 0.486 4.607 4.120 0.001 0.000 0.278 18 V C -0.360 175.685 176.094 -0.083 0.000 1.037 18 V CA -0.260 62.010 62.300 -0.050 0.000 0.900 18 V CB 1.049 32.841 31.823 -0.051 0.000 0.983 18 V HN 0.606 nan 8.190 nan 0.000 0.459 19 V N 3.533 123.406 119.914 -0.069 0.000 2.588 19 V HA 0.460 4.580 4.120 0.001 0.000 0.304 19 V C -0.708 175.250 176.094 -0.227 0.000 1.042 19 V CA -0.672 61.513 62.300 -0.192 0.000 0.877 19 V CB 2.190 33.912 31.823 -0.168 0.000 0.996 19 V HN 0.869 nan 8.190 nan 0.000 0.425 20 D N 3.179 123.346 120.400 -0.389 0.000 2.280 20 D HA 0.443 5.084 4.640 0.001 0.000 0.236 20 D C -1.250 174.795 176.300 -0.425 0.000 1.082 20 D CA -0.298 53.544 54.000 -0.264 0.000 0.834 20 D CB 1.090 41.766 40.800 -0.207 0.000 1.100 20 D HN 0.285 nan 8.370 nan 0.000 0.486 21 F N 1.943 121.881 119.950 -0.020 0.000 2.307 21 F HA 0.354 4.882 4.527 0.002 0.000 0.369 21 F C 1.473 177.276 175.800 0.005 0.000 1.076 21 F CA -0.833 57.172 58.000 0.008 0.000 1.149 21 F CB 1.598 40.586 39.000 -0.020 0.000 1.410 21 F HN 0.551 nan 8.300 nan 0.000 0.481 22 G N 1.565 110.450 108.800 0.142 0.000 2.341 22 G HA2 0.016 3.977 3.960 0.001 0.000 0.292 22 G HA3 0.016 3.977 3.960 0.001 0.000 0.292 22 G C 1.125 176.067 174.900 0.069 0.000 1.021 22 G CA 0.617 45.778 45.100 0.101 0.000 0.905 22 G HN 1.656 nan 8.290 nan 0.000 0.508 23 G N -3.356 105.475 108.800 0.051 0.000 2.238 23 G HA2 -0.027 3.933 3.960 0.001 0.000 0.217 23 G HA3 -0.027 3.933 3.960 0.001 0.000 0.217 23 G C 0.332 175.255 174.900 0.038 0.000 0.996 23 G CA 0.218 45.337 45.100 0.031 0.000 0.632 23 G HN 1.585 nan 8.290 nan 0.000 0.503 24 V N 2.184 122.143 119.914 0.074 0.000 2.385 24 V HA 0.454 4.575 4.120 0.001 0.000 0.269 24 V C 0.444 176.612 176.094 0.124 0.000 1.043 24 V CA -0.295 62.055 62.300 0.083 0.000 0.906 24 V CB 1.268 33.139 31.823 0.080 0.000 0.995 24 V HN 0.303 nan 8.190 nan 0.000 0.467 25 K N 5.620 126.062 120.400 0.070 0.000 2.183 25 K HA 0.698 5.019 4.320 0.001 0.000 0.274 25 K C -0.295 176.351 176.600 0.077 0.000 1.009 25 K CA -0.540 55.785 56.287 0.063 0.000 0.888 25 K CB 1.555 34.060 32.500 0.009 0.000 1.078 25 K HN 0.613 nan 8.250 nan 0.000 0.459 26 R N 1.185 121.755 120.500 0.117 0.000 2.867 26 R HA 0.267 4.607 4.340 0.001 0.000 0.268 26 R C -0.950 175.383 176.300 0.055 0.000 1.014 26 R CA -1.009 55.142 56.100 0.085 0.000 0.946 26 R CB 1.812 32.179 30.300 0.113 0.000 1.208 26 R HN 0.557 nan 8.270 nan 0.000 0.477 27 E N 1.180 121.387 120.200 0.012 0.000 2.197 27 E HA 0.357 4.708 4.350 0.001 0.000 0.281 27 E C -1.273 175.309 176.600 -0.031 0.000 0.995 27 E CA -0.583 55.806 56.400 -0.018 0.000 0.808 27 E CB 1.482 31.157 29.700 -0.041 0.000 1.093 27 E HN 0.185 nan 8.360 nan 0.000 0.394 28 V N 5.200 125.087 119.914 -0.044 0.000 2.588 28 V HA 0.381 4.502 4.120 0.001 0.000 0.304 28 V C -0.149 175.853 176.094 -0.154 0.000 1.042 28 V CA -0.986 61.273 62.300 -0.069 0.000 0.877 28 V CB 1.757 33.590 31.823 0.015 0.000 0.996 28 V HN 0.681 nan 8.190 nan 0.000 0.425 29 R N 4.007 124.311 120.500 -0.327 0.000 2.438 29 R HA 0.401 4.741 4.340 0.001 0.000 0.287 29 R C 0.198 176.373 176.300 -0.208 0.000 1.077 29 R CA -0.199 55.633 56.100 -0.447 0.000 1.034 29 R CB 0.918 30.528 30.300 -1.151 0.000 0.993 29 R HN 0.640 nan 8.270 nan 0.000 0.459 30 L N 2.000 123.179 121.223 -0.073 0.000 2.769 30 L HA 0.102 4.443 4.340 0.001 0.000 0.240 30 L C 0.510 177.446 176.870 0.110 0.000 1.163 30 L CA -0.060 54.800 54.840 0.034 0.000 0.962 30 L CB 0.135 42.199 42.059 0.010 0.000 1.258 30 L HN 0.435 nan 8.230 nan 0.000 0.513 31 D N 1.056 121.574 120.400 0.197 0.000 2.158 31 D HA -0.199 4.442 4.640 0.001 0.000 0.197 31 D C 2.145 178.550 176.300 0.175 0.000 0.995 31 D CA 1.443 55.578 54.000 0.225 0.000 0.846 31 D CB 0.041 41.069 40.800 0.380 0.000 0.941 31 D HN 0.312 nan 8.370 nan 0.000 0.456 32 L N -0.863 120.488 121.223 0.213 0.000 2.375 32 L HA 0.157 4.498 4.340 0.001 0.000 0.215 32 L C 0.762 177.690 176.870 0.097 0.000 1.108 32 L CA 0.440 55.356 54.840 0.126 0.000 0.830 32 L CB 0.127 42.260 42.059 0.122 0.000 0.959 32 L HN 0.008 nan 8.230 nan 0.000 0.457 33 M N 0.107 119.769 119.600 0.103 0.000 2.693 33 M HA 0.260 4.741 4.480 0.001 0.000 0.224 33 M C -2.069 174.264 176.300 0.056 0.000 1.149 33 M CA -1.307 54.036 55.300 0.072 0.000 0.622 33 M CB 0.798 33.443 32.600 0.076 0.000 1.443 33 M HN -0.210 nan 8.290 nan 0.000 0.431 34 P HA -0.081 nan 4.420 nan 0.000 0.230 34 P C 0.332 177.647 177.300 0.024 0.000 1.158 34 P CA 1.178 64.300 63.100 0.037 0.000 0.769 34 P CB -0.069 31.652 31.700 0.035 0.000 0.807 35 D N -2.604 117.811 120.400 0.025 0.000 2.349 35 D HA -0.033 4.607 4.640 0.001 0.000 0.215 35 D C 0.184 176.492 176.300 0.013 0.000 1.016 35 D CA 0.257 54.268 54.000 0.018 0.000 0.870 35 D CB -1.423 39.389 40.800 0.021 0.000 0.917 35 D HN -0.039 nan 8.370 nan 0.000 0.524 36 T N 1.388 115.950 114.554 0.014 0.000 2.866 36 T HA 0.117 4.468 4.350 0.001 0.000 0.293 36 T C 0.344 175.037 174.700 -0.013 0.000 1.005 36 T CA 0.118 62.219 62.100 0.003 0.000 1.162 36 T CB 0.344 69.214 68.868 0.004 0.000 0.968 36 T HN 0.390 nan 8.240 nan 0.000 0.530 37 K N 2.746 123.132 120.400 -0.022 0.000 2.395 37 K HA 0.687 5.008 4.320 0.001 0.000 0.247 37 K C -3.322 173.242 176.600 -0.060 0.000 0.973 37 K CA -2.678 53.589 56.287 -0.034 0.000 0.828 37 K CB 1.400 33.886 32.500 -0.023 0.000 1.272 37 K HN 0.107 nan 8.250 nan 0.000 0.439 38 P HA 0.025 nan 4.420 nan 0.000 0.266 38 P C 0.484 177.716 177.300 -0.112 0.000 1.195 38 P CA 1.221 64.262 63.100 -0.099 0.000 0.768 38 P CB 0.689 32.340 31.700 -0.082 0.000 0.838 39 G N 1.592 110.288 108.800 -0.175 0.000 2.254 39 G HA2 -0.183 3.777 3.960 0.001 0.000 0.225 39 G HA3 -0.183 3.777 3.960 0.001 0.000 0.225 39 G C -0.053 174.707 174.900 -0.233 0.000 1.003 39 G CA -0.298 44.689 45.100 -0.190 0.000 0.622 39 G HN 0.513 nan 8.290 nan 0.000 0.507 40 D N 0.229 120.525 120.400 -0.174 0.000 2.399 40 D HA 0.389 5.030 4.640 0.001 0.000 0.241 40 D C 0.061 176.227 176.300 -0.222 0.000 1.133 40 D CA 0.195 54.131 54.000 -0.106 0.000 0.890 40 D CB 0.340 41.114 40.800 -0.043 0.000 1.201 40 D HN 0.339 nan 8.370 nan 0.000 0.432 41 W N 1.580 122.859 121.300 -0.034 0.000 2.361 41 W HA 0.415 5.076 4.660 0.001 0.000 0.309 41 W C -0.123 176.385 176.519 -0.018 0.000 1.122 41 W CA -0.669 56.651 57.345 -0.043 0.000 1.208 41 W CB 0.976 30.422 29.460 -0.024 0.000 1.246 41 W HN 0.070 nan 8.180 nan 0.000 0.490 42 V N 1.991 122.011 119.914 0.178 0.000 2.914 42 V HA 0.658 4.778 4.120 0.001 0.000 0.314 42 V C -0.621 175.594 176.094 0.203 0.000 1.084 42 V CA -1.507 60.884 62.300 0.150 0.000 0.963 42 V CB 1.833 33.710 31.823 0.090 0.000 1.025 42 V HN 0.445 nan 8.190 nan 0.000 0.432 43 I N 2.284 122.972 120.570 0.197 0.000 2.437 43 I HA 0.658 4.829 4.170 0.001 0.000 0.298 43 I C -0.564 175.685 176.117 0.220 0.000 0.984 43 I CA -0.888 60.546 61.300 0.224 0.000 1.214 43 I CB 2.052 40.161 38.000 0.180 0.000 1.365 43 I HN 0.466 nan 8.210 nan 0.000 0.469 44 V N 4.326 124.387 119.914 0.244 0.000 2.680 44 V HA 0.435 4.555 4.120 0.001 0.000 0.309 44 V C -1.095 175.141 176.094 0.237 0.000 1.052 44 V CA -0.678 61.758 62.300 0.227 0.000 0.908 44 V CB 1.924 33.875 31.823 0.213 0.000 1.001 44 V HN 0.680 nan 8.190 nan 0.000 0.431 45 H N 1.246 120.396 119.070 0.133 0.000 2.759 45 H HA 0.429 4.985 4.556 0.001 0.000 0.354 45 H C 0.215 175.635 175.328 0.153 0.000 1.074 45 H CA 0.260 56.372 56.048 0.107 0.000 1.226 45 H CB 1.819 31.632 29.762 0.085 0.000 1.648 45 H HN 0.737 nan 8.280 nan 0.000 0.529 46 T N 3.714 118.079 114.554 -0.315 0.000 3.897 46 T HA -0.210 4.141 4.350 0.001 0.000 0.353 46 T C 1.251 176.028 174.700 0.128 0.000 0.758 46 T CA 1.614 63.645 62.100 -0.116 0.000 1.883 46 T CB -1.902 66.918 68.868 -0.079 0.000 1.849 46 T HN 1.519 nan 8.240 nan 0.000 0.791 47 G N -0.808 108.024 108.800 0.053 0.000 2.184 47 G HA2 -0.289 3.671 3.960 0.001 0.000 0.264 47 G HA3 -0.289 3.671 3.960 0.001 0.000 0.264 47 G C -0.052 174.814 174.900 -0.055 0.000 0.975 47 G CA 0.185 45.283 45.100 -0.003 0.000 0.642 47 G HN 0.683 nan 8.290 nan 0.000 0.536 48 F N 1.441 121.412 119.950 0.035 0.000 2.436 48 F HA 0.714 5.242 4.527 0.001 0.000 0.340 48 F C 0.800 176.651 175.800 0.085 0.000 1.113 48 F CA -0.488 57.546 58.000 0.056 0.000 1.022 48 F CB 1.784 40.819 39.000 0.059 0.000 1.128 48 F HN 0.300 nan 8.300 nan 0.000 0.466 49 A N 4.281 127.224 122.820 0.204 0.000 2.524 49 A HA 0.368 4.688 4.320 0.001 0.000 0.250 49 A C 0.764 178.467 177.584 0.199 0.000 1.078 49 A CA 0.020 52.163 52.037 0.178 0.000 0.761 49 A CB -0.378 18.691 19.000 0.115 0.000 1.012 49 A HN 0.921 nan 8.150 nan 0.000 0.500 50 I N -1.544 119.130 120.570 0.174 0.000 4.403 50 I HA 0.492 4.663 4.170 0.001 0.000 0.331 50 I C 0.324 176.502 176.117 0.102 0.000 1.327 50 I CA 0.048 61.431 61.300 0.138 0.000 1.175 50 I CB 0.344 38.423 38.000 0.132 0.000 1.165 50 I HN 0.586 nan 8.210 nan 0.000 0.413 51 E N 1.740 122.005 120.200 0.108 0.000 2.375 51 E HA 0.384 4.735 4.350 0.001 0.000 0.280 51 E C -1.423 175.237 176.600 0.101 0.000 0.972 51 E CA -0.817 55.638 56.400 0.091 0.000 0.782 51 E CB 2.256 32.007 29.700 0.086 0.000 1.229 51 E HN 0.164 nan 8.360 nan 0.000 0.439 52 K N 3.989 124.442 120.400 0.088 0.000 2.156 52 K HA 0.494 4.815 4.320 0.001 0.000 0.271 52 K C -1.148 175.515 176.600 0.105 0.000 0.995 52 K CA -0.461 55.886 56.287 0.099 0.000 0.890 52 K CB 0.733 33.280 32.500 0.079 0.000 1.073 52 K HN 0.426 nan 8.250 nan 0.000 0.454 53 L N 3.325 124.633 121.223 0.143 0.000 2.334 53 L HA 0.317 4.657 4.340 0.001 0.000 0.273 53 L C -0.050 176.893 176.870 0.121 0.000 1.013 53 L CA -1.190 53.715 54.840 0.109 0.000 0.816 53 L CB 1.663 43.776 42.059 0.089 0.000 1.278 53 L HN 0.857 nan 8.230 nan 0.000 0.431 54 D N 1.123 121.559 120.400 0.060 0.000 2.358 54 D HA 0.105 4.746 4.640 0.001 0.000 0.244 54 D C 0.835 177.127 176.300 -0.013 0.000 1.163 54 D CA 0.229 54.264 54.000 0.058 0.000 0.945 54 D CB 1.022 41.843 40.800 0.034 0.000 1.152 54 D HN 0.647 nan 8.370 nan 0.000 0.451 55 E N 1.405 121.618 120.200 0.022 0.000 2.070 55 E HA -0.276 4.075 4.350 0.001 0.000 0.197 55 E C 1.889 178.364 176.600 -0.209 0.000 1.004 55 E CA 2.061 58.404 56.400 -0.095 0.000 0.805 55 E CB -0.735 29.010 29.700 0.075 0.000 0.744 55 E HN 0.690 nan 8.360 nan 0.000 0.451 56 K N -0.283 120.056 120.400 -0.103 0.000 2.032 56 K HA -0.256 4.065 4.320 0.001 0.000 0.209 56 K C 2.477 178.997 176.600 -0.133 0.000 1.048 56 K CA 1.943 58.170 56.287 -0.100 0.000 0.927 56 K CB -0.067 32.401 32.500 -0.053 0.000 0.712 56 K HN 0.203 nan 8.250 nan 0.000 0.441 57 K N 0.701 121.028 120.400 -0.122 0.000 2.057 57 K HA -0.012 4.308 4.320 0.001 0.000 0.206 57 K C 1.730 178.227 176.600 -0.171 0.000 1.050 57 K CA 1.533 57.756 56.287 -0.107 0.000 0.935 57 K CB -0.515 31.950 32.500 -0.059 0.000 0.715 57 K HN 0.215 nan 8.250 nan 0.000 0.439 58 A N 0.845 123.481 122.820 -0.306 0.000 1.865 58 A HA -0.182 4.139 4.320 0.001 0.000 0.217 58 A C 2.146 179.434 177.584 -0.493 0.000 1.191 58 A CA 2.101 53.834 52.037 -0.507 0.000 0.623 58 A CB -0.537 17.766 19.000 -1.161 0.000 0.826 58 A HN 0.305 nan 8.150 nan 0.000 0.444 59 M N -0.587 118.720 119.600 -0.489 0.000 2.117 59 M HA -0.157 4.324 4.480 0.001 0.000 0.262 59 M C 2.066 178.270 176.300 -0.160 0.000 1.065 59 M CA 1.914 57.029 55.300 -0.309 0.000 1.114 59 M CB -1.426 31.041 32.600 -0.223 0.000 1.361 59 M HN 0.747 nan 8.290 nan 0.000 0.408 60 E N 0.684 120.802 120.200 -0.136 0.000 2.058 60 E HA -0.209 4.142 4.350 0.001 0.000 0.194 60 E C 2.019 178.582 176.600 -0.061 0.000 0.997 60 E CA 1.494 57.843 56.400 -0.083 0.000 0.801 60 E CB -0.120 29.535 29.700 -0.076 0.000 0.746 60 E HN 0.501 nan 8.360 nan 0.000 0.450 61 I N 0.763 121.301 120.570 -0.052 0.000 2.252 61 I HA -0.259 3.912 4.170 0.001 0.000 0.245 61 I C 2.434 178.618 176.117 0.111 0.000 1.102 61 I CA 0.757 62.064 61.300 0.012 0.000 1.385 61 I CB -0.128 37.910 38.000 0.062 0.000 1.064 61 I HN 0.217 nan 8.210 nan 0.000 0.414 62 L N 0.752 122.029 121.223 0.090 0.000 2.191 62 L HA -0.206 4.135 4.340 0.001 0.000 0.212 62 L C 3.077 180.025 176.870 0.131 0.000 1.103 62 L CA 1.594 56.531 54.840 0.162 0.000 0.769 62 L CB -1.023 41.056 42.059 0.033 0.000 0.908 62 L HN 0.354 nan 8.230 nan 0.000 0.438 63 E N 0.521 120.744 120.200 0.039 0.000 2.106 63 E HA -0.133 4.217 4.350 0.001 0.000 0.192 63 E C 2.290 178.896 176.600 0.011 0.000 0.984 63 E CA 1.262 57.675 56.400 0.020 0.000 0.806 63 E CB -0.635 29.056 29.700 -0.015 0.000 0.750 63 E HN 0.567 nan 8.360 nan 0.000 0.458 64 A N -0.293 122.505 122.820 -0.037 0.000 1.902 64 A HA -0.063 4.257 4.320 0.001 0.000 0.217 64 A C 2.204 179.708 177.584 -0.133 0.000 1.181 64 A CA 1.487 53.446 52.037 -0.131 0.000 0.623 64 A CB -0.869 17.982 19.000 -0.248 0.000 0.818 64 A HN 0.712 nan 8.150 nan 0.000 0.443 65 W N -0.345 120.960 121.300 0.007 0.000 2.358 65 W HA -0.082 4.578 4.660 0.000 0.000 0.303 65 W C 2.760 179.292 176.519 0.022 0.000 1.208 65 W CA 1.273 58.631 57.345 0.020 0.000 1.274 65 W CB -0.098 29.381 29.460 0.032 0.000 1.138 65 W HN 0.396 nan 8.180 nan 0.000 0.515 66 A N 0.186 123.145 122.820 0.232 0.000 1.978 66 A HA -0.217 4.104 4.320 0.001 0.000 0.220 66 A C 1.843 179.487 177.584 0.100 0.000 1.170 66 A CA 1.691 53.813 52.037 0.142 0.000 0.636 66 A CB -0.546 18.508 19.000 0.090 0.000 0.810 66 A HN 0.256 nan 8.150 nan 0.000 0.448 67 E N -0.242 119.997 120.200 0.065 0.000 2.072 67 E HA -0.103 4.247 4.350 0.001 0.000 0.191 67 E C 2.156 178.791 176.600 0.059 0.000 0.985 67 E CA 1.346 57.770 56.400 0.040 0.000 0.801 67 E CB -0.411 29.287 29.700 -0.003 0.000 0.750 67 E HN 0.436 nan 8.360 nan 0.000 0.452 68 V N 1.589 121.544 119.914 0.068 0.000 2.379 68 V HA -0.202 3.919 4.120 0.001 0.000 0.245 68 V C 2.121 178.299 176.094 0.140 0.000 1.044 68 V CA 1.599 63.950 62.300 0.086 0.000 1.036 68 V CB -0.432 31.433 31.823 0.069 0.000 0.664 68 V HN 0.203 nan 8.190 nan 0.000 0.453 69 E N 0.260 120.568 120.200 0.180 0.000 2.051 69 E HA -0.281 4.070 4.350 0.001 0.000 0.192 69 E C 2.269 178.956 176.600 0.145 0.000 0.991 69 E CA 1.550 58.048 56.400 0.163 0.000 0.799 69 E CB -0.214 29.581 29.700 0.157 0.000 0.748 69 E HN 0.513 nan 8.360 nan 0.000 0.449 70 K N 0.841 121.322 120.400 0.134 0.000 2.032 70 K HA -0.203 4.117 4.320 0.001 0.000 0.209 70 K C 2.148 178.874 176.600 0.210 0.000 1.048 70 K CA 1.375 57.760 56.287 0.164 0.000 0.927 70 K CB -0.144 32.419 32.500 0.105 0.000 0.712 70 K HN 0.106 nan 8.250 nan 0.000 0.441 71 A N 1.257 124.159 122.820 0.138 0.000 1.858 71 A HA -0.163 4.158 4.320 0.001 0.000 0.216 71 A C 2.175 179.812 177.584 0.088 0.000 1.190 71 A CA 1.837 53.936 52.037 0.103 0.000 0.617 71 A CB -0.536 18.504 19.000 0.067 0.000 0.827 71 A HN 0.385 nan 8.150 nan 0.000 0.443 72 M N -0.813 118.843 119.600 0.094 0.000 2.267 72 M HA -0.183 4.297 4.480 0.001 0.000 0.263 72 M C 1.806 178.152 176.300 0.077 0.000 1.063 72 M CA 1.548 56.894 55.300 0.077 0.000 1.090 72 M CB -0.363 32.290 32.600 0.088 0.000 1.392 72 M HN 0.494 nan 8.290 nan 0.000 0.422 73 E N -0.517 119.761 120.200 0.129 0.000 2.358 73 E HA 0.002 4.352 4.350 0.001 0.000 0.195 73 E C 1.050 177.664 176.600 0.023 0.000 1.010 73 E CA 0.569 57.066 56.400 0.162 0.000 0.856 73 E CB 0.175 30.070 29.700 0.326 0.000 0.795 73 E HN 0.668 nan 8.360 nan 0.000 0.504 74 G N -0.010 108.768 108.800 -0.036 0.000 2.141 74 G HA2 -0.192 3.768 3.960 0.001 0.000 0.164 74 G HA3 -0.192 3.768 3.960 0.001 0.000 0.164 74 G C -0.252 174.388 174.900 -0.433 0.000 1.009 74 G CA -0.493 44.457 45.100 -0.251 0.000 0.677 74 G HN 0.116 nan 8.290 nan 0.000 0.508 75 F N 0.000 119.960 119.950 0.017 0.000 0.000 75 F HA 0.000 4.528 4.527 0.001 0.000 0.000 75 F CA 0.000 58.009 58.000 0.015 0.000 0.000 75 F CB 0.000 39.010 39.000 0.017 0.000 0.000 75 F HN 0.000 nan 8.300 nan 0.000 0.000