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_A DATA FIRST_RESID 2 DATA SEQUENCE CLAVPGKVIE VNGPVAVVDF GGVKREVRLD LMPDTKPGDW VIVHTGFAIE DATA SEQUENCE KLDEKKAMEI LEAWAEVEKA M 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 0.000 174.559 174.990 -0.718 0.000 0.000 2 C CA 0.000 58.578 59.018 -0.733 0.000 0.000 2 C CB 0.000 27.119 27.740 -1.036 0.000 0.000 3 L N 1.070 121.716 121.223 -0.962 0.000 2.611 3 L HA 0.597 4.937 4.340 0.000 0.000 0.263 3 L C 0.319 177.158 176.870 -0.052 0.000 0.969 3 L CA 0.470 55.088 54.840 -0.369 0.000 0.894 3 L CB 1.549 43.520 42.059 -0.146 0.000 1.229 3 L HN 0.501 nan 8.230 nan 0.000 0.416 4 A N 2.265 125.089 122.820 0.008 0.000 2.869 4 A HA -0.133 4.187 4.320 0.000 0.000 0.280 4 A C 0.253 177.983 177.584 0.244 0.000 1.458 4 A CA 0.613 52.755 52.037 0.176 0.000 0.776 4 A CB -2.038 17.160 19.000 0.329 0.000 1.028 4 A HN 0.417 nan 8.150 nan 0.000 0.547 5 V N 1.477 121.470 119.914 0.132 0.000 2.763 5 V HA 0.270 4.390 4.120 0.000 0.000 0.306 5 V C -1.167 175.155 176.094 0.378 0.000 1.059 5 V CA -0.235 62.192 62.300 0.211 0.000 1.138 5 V CB 0.524 32.382 31.823 0.059 0.000 0.940 5 V HN 0.560 nan 8.190 nan 0.000 0.489 6 P HA 0.278 nan 4.420 nan 0.000 0.269 6 P C -0.080 177.477 177.300 0.429 0.000 1.209 6 P CA 0.150 63.499 63.100 0.414 0.000 0.776 6 P CB 0.657 32.576 31.700 0.365 0.000 0.876 7 G N 1.011 109.850 108.800 0.065 0.000 2.498 7 G HA2 0.514 4.474 3.960 0.000 0.000 0.312 7 G HA3 0.514 4.474 3.960 0.000 0.000 0.312 7 G C -1.326 173.132 174.900 -0.737 0.000 1.230 7 G CA -0.738 43.943 45.100 -0.697 0.000 0.968 7 G HN 0.448 nan 8.290 nan 0.000 0.481 8 K N 0.903 120.582 120.400 -1.202 0.000 2.211 8 K HA 0.459 4.779 4.320 0.000 0.000 0.275 8 K C -0.326 175.816 176.600 -0.764 0.000 1.024 8 K CA -0.523 54.892 56.287 -1.453 0.000 0.887 8 K CB 1.291 32.803 32.500 -1.647 0.000 1.084 8 K HN 0.182 nan 8.250 nan 0.000 0.463 9 V N 7.251 126.830 119.914 -0.558 0.000 2.470 9 V HA 0.032 4.153 4.120 0.000 0.000 0.276 9 V C 1.154 177.081 176.094 -0.279 0.000 1.040 9 V CA 0.146 62.250 62.300 -0.327 0.000 1.008 9 V CB 0.465 32.165 31.823 -0.205 0.000 0.990 9 V HN 0.824 nan 8.190 nan 0.000 0.477 10 I N 1.256 121.694 120.570 -0.220 0.000 4.032 10 I HA 0.505 4.675 4.170 0.000 0.000 0.313 10 I C 0.672 176.723 176.117 -0.111 0.000 1.272 10 I CA 0.388 61.587 61.300 -0.168 0.000 1.307 10 I CB 0.556 38.458 38.000 -0.164 0.000 1.155 10 I HN 0.612 nan 8.210 nan 0.000 0.431 11 E N 1.161 121.301 120.200 -0.099 0.000 2.356 11 E HA 0.594 4.945 4.350 0.000 0.000 0.275 11 E C -1.779 174.784 176.600 -0.062 0.000 0.904 11 E CA -0.736 55.622 56.400 -0.070 0.000 0.757 11 E CB 3.397 33.063 29.700 -0.057 0.000 1.232 11 E HN 0.009 nan 8.360 nan 0.000 0.442 12 V N 3.690 123.576 119.914 -0.048 0.000 2.525 12 V HA 0.387 4.507 4.120 0.000 0.000 0.299 12 V C -0.757 175.320 176.094 -0.029 0.000 1.034 12 V CA -0.908 61.370 62.300 -0.038 0.000 0.863 12 V CB 1.715 33.519 31.823 -0.033 0.000 0.999 12 V HN 0.608 nan 8.190 nan 0.000 0.423 13 N N 3.680 122.364 118.700 -0.026 0.000 2.617 13 N HA 0.573 5.313 4.740 0.000 0.000 0.263 13 N C 0.354 175.854 175.510 -0.016 0.000 1.074 13 N CA 0.941 53.978 53.050 -0.020 0.000 0.841 13 N CB 1.521 39.995 38.487 -0.022 0.000 1.221 13 N HN 1.018 nan 8.380 nan 0.000 0.529 14 G N 4.385 113.179 108.800 -0.011 0.000 2.561 14 G HA2 -0.274 3.687 3.960 0.000 0.000 0.289 14 G HA3 -0.274 3.687 3.960 0.000 0.000 0.289 14 G C -1.738 173.160 174.900 -0.004 0.000 1.169 14 G CA 0.191 45.288 45.100 -0.005 0.000 0.980 14 G HN 0.523 nan 8.290 nan 0.000 0.550 15 P HA 0.387 nan 4.420 nan 0.000 0.257 15 P C -0.091 177.196 177.300 -0.022 0.000 1.281 15 P CA 0.425 63.526 63.100 0.002 0.000 0.826 15 P CB 0.304 32.014 31.700 0.016 0.000 1.237 16 V N 0.466 120.362 119.914 -0.031 0.000 2.495 16 V HA 0.688 4.808 4.120 0.000 0.000 0.298 16 V C 0.167 176.235 176.094 -0.043 0.000 1.031 16 V CA -0.960 61.311 62.300 -0.048 0.000 0.871 16 V CB 1.645 33.438 31.823 -0.049 0.000 0.988 16 V HN 0.116 nan 8.190 nan 0.000 0.432 17 A N 4.217 127.008 122.820 -0.048 0.000 2.330 17 A HA 0.907 5.227 4.320 0.000 0.000 0.329 17 A C -0.772 176.782 177.584 -0.050 0.000 1.135 17 A CA -0.636 51.370 52.037 -0.050 0.000 0.817 17 A CB 1.763 20.730 19.000 -0.055 0.000 1.269 17 A HN 0.636 nan 8.150 nan 0.000 0.469 18 V N 1.478 121.355 119.914 -0.061 0.000 2.394 18 V HA 0.498 4.618 4.120 0.000 0.000 0.282 18 V C -0.417 175.612 176.094 -0.108 0.000 1.031 18 V CA -0.302 61.962 62.300 -0.061 0.000 0.881 18 V CB 1.182 32.971 31.823 -0.056 0.000 0.982 18 V HN 0.615 nan 8.190 nan 0.000 0.451 19 V N 3.482 123.330 119.914 -0.109 0.000 2.588 19 V HA 0.454 4.574 4.120 0.000 0.000 0.304 19 V C -0.697 175.203 176.094 -0.323 0.000 1.042 19 V CA -0.665 61.470 62.300 -0.274 0.000 0.877 19 V CB 2.183 33.840 31.823 -0.278 0.000 0.996 19 V HN 0.873 nan 8.190 nan 0.000 0.425 20 D N 3.354 123.475 120.400 -0.465 0.000 2.329 20 D HA 0.405 5.045 4.640 0.000 0.000 0.232 20 D C -1.201 174.835 176.300 -0.440 0.000 1.088 20 D CA -0.271 53.543 54.000 -0.310 0.000 0.835 20 D CB 0.989 41.636 40.800 -0.255 0.000 1.078 20 D HN 0.292 nan 8.370 nan 0.000 0.495 21 F N 1.956 121.882 119.950 -0.040 0.000 2.311 21 F HA 0.344 4.870 4.527 -0.000 0.000 0.371 21 F C 1.527 177.337 175.800 0.017 0.000 1.083 21 F CA -0.747 57.259 58.000 0.009 0.000 1.113 21 F CB 1.596 40.601 39.000 0.008 0.000 1.349 21 F HN 0.556 nan 8.300 nan 0.000 0.470 22 G N 1.643 110.538 108.800 0.157 0.000 2.341 22 G HA2 -0.002 3.959 3.960 0.000 0.000 0.292 22 G HA3 -0.002 3.959 3.960 0.000 0.000 0.292 22 G C 1.116 176.062 174.900 0.077 0.000 1.021 22 G CA 0.586 45.756 45.100 0.117 0.000 0.905 22 G HN 1.607 nan 8.290 nan 0.000 0.508 23 G N -3.309 105.523 108.800 0.053 0.000 2.259 23 G HA2 -0.024 3.936 3.960 0.000 0.000 0.217 23 G HA3 -0.024 3.936 3.960 0.000 0.000 0.217 23 G C 0.324 175.247 174.900 0.037 0.000 1.001 23 G CA 0.185 45.304 45.100 0.033 0.000 0.627 23 G HN 1.563 nan 8.290 nan 0.000 0.501 24 V N 2.681 122.640 119.914 0.075 0.000 2.364 24 V HA 0.450 4.571 4.120 0.000 0.000 0.272 24 V C 0.400 176.568 176.094 0.123 0.000 1.036 24 V CA -0.437 61.913 62.300 0.083 0.000 0.880 24 V CB 1.315 33.187 31.823 0.083 0.000 0.991 24 V HN 0.312 nan 8.190 nan 0.000 0.460 25 K N 4.221 124.663 120.400 0.069 0.000 2.172 25 K HA 0.817 5.137 4.320 0.000 0.000 0.276 25 K C 0.122 176.776 176.600 0.089 0.000 1.013 25 K CA -0.369 55.955 56.287 0.062 0.000 0.913 25 K CB 1.223 33.725 32.500 0.003 0.000 1.055 25 K HN 0.741 nan 8.250 nan 0.000 0.461 26 R N 2.047 122.630 120.500 0.139 0.000 2.795 26 R HA 0.285 4.625 4.340 0.000 0.000 0.275 26 R C -0.752 175.590 176.300 0.070 0.000 0.981 26 R CA -0.839 55.327 56.100 0.109 0.000 0.917 26 R CB 0.607 30.996 30.300 0.148 0.000 1.202 26 R HN 0.756 nan 8.270 nan 0.000 0.469 27 E N 0.695 120.907 120.200 0.020 0.000 2.313 27 E HA 0.482 4.832 4.350 0.000 0.000 0.276 27 E C -0.834 175.752 176.600 -0.023 0.000 1.031 27 E CA -0.570 55.822 56.400 -0.013 0.000 0.857 27 E CB 1.761 31.440 29.700 -0.035 0.000 1.040 27 E HN 0.341 nan 8.360 nan 0.000 0.408 28 V N 4.039 123.929 119.914 -0.040 0.000 2.686 28 V HA 0.263 4.383 4.120 0.000 0.000 0.306 28 V C -0.174 175.843 176.094 -0.129 0.000 1.065 28 V CA -0.999 61.264 62.300 -0.061 0.000 0.894 28 V CB 1.939 33.781 31.823 0.032 0.000 1.004 28 V HN 0.587 nan 8.190 nan 0.000 0.424 29 R N 3.768 124.098 120.500 -0.284 0.000 2.389 29 R HA 0.403 4.743 4.340 0.000 0.000 0.295 29 R C 0.204 176.460 176.300 -0.073 0.000 1.075 29 R CA -0.169 55.745 56.100 -0.310 0.000 1.005 29 R CB 0.889 30.682 30.300 -0.844 0.000 0.987 29 R HN 0.644 nan 8.270 nan 0.000 0.452 30 L N 2.110 123.336 121.223 0.004 0.000 2.769 30 L HA 0.099 4.439 4.340 0.000 0.000 0.240 30 L C 0.544 177.479 176.870 0.108 0.000 1.163 30 L CA -0.034 54.843 54.840 0.061 0.000 0.962 30 L CB 0.133 42.207 42.059 0.025 0.000 1.258 30 L HN 0.444 nan 8.230 nan 0.000 0.513 31 D N 0.655 121.159 120.400 0.173 0.000 2.190 31 D HA -0.202 4.439 4.640 0.000 0.000 0.200 31 D C 1.906 178.279 176.300 0.121 0.000 0.992 31 D CA 1.221 55.316 54.000 0.159 0.000 0.854 31 D CB 0.049 40.984 40.800 0.225 0.000 0.936 31 D HN 0.141 nan 8.370 nan 0.000 0.462 32 L N -0.521 120.789 121.223 0.144 0.000 2.395 32 L HA 0.145 4.485 4.340 0.000 0.000 0.218 32 L C 0.772 177.677 176.870 0.059 0.000 1.130 32 L CA 0.984 55.871 54.840 0.078 0.000 0.826 32 L CB -0.069 42.031 42.059 0.068 0.000 0.941 32 L HN 0.091 nan 8.230 nan 0.000 0.451 33 M N 0.319 119.959 119.600 0.068 0.000 2.720 33 M HA 0.251 4.732 4.480 0.000 0.000 0.250 33 M C -1.846 174.478 176.300 0.041 0.000 1.280 33 M CA -0.824 54.505 55.300 0.048 0.000 0.579 33 M CB 1.229 33.858 32.600 0.049 0.000 1.469 33 M HN -0.163 nan 8.290 nan 0.000 0.416 34 P HA -0.047 nan 4.420 nan 0.000 0.233 34 P C 0.329 177.641 177.300 0.019 0.000 1.167 34 P CA 1.054 64.172 63.100 0.030 0.000 0.770 34 P CB 0.261 31.979 31.700 0.029 0.000 0.837 35 D N -0.638 119.773 120.400 0.018 0.000 2.340 35 D HA 0.008 4.648 4.640 0.000 0.000 0.220 35 D C 0.388 176.694 176.300 0.011 0.000 1.039 35 D CA 0.491 54.499 54.000 0.013 0.000 0.866 35 D CB -0.512 40.297 40.800 0.014 0.000 0.913 35 D HN 0.116 nan 8.370 nan 0.000 0.523 36 T N 2.075 116.636 114.554 0.012 0.000 2.934 36 T HA 0.075 4.425 4.350 0.000 0.000 0.306 36 T C 0.624 175.319 174.700 -0.008 0.000 1.042 36 T CA 0.301 62.404 62.100 0.005 0.000 1.145 36 T CB 0.666 69.537 68.868 0.005 0.000 0.982 36 T HN 0.210 nan 8.240 nan 0.000 0.544 37 K N 1.942 122.334 120.400 -0.014 0.000 2.443 37 K HA 0.624 4.944 4.320 0.000 0.000 0.251 37 K C -3.381 173.192 176.600 -0.046 0.000 0.972 37 K CA -2.683 53.590 56.287 -0.024 0.000 0.833 37 K CB 1.443 33.936 32.500 -0.012 0.000 1.317 37 K HN 0.130 nan 8.250 nan 0.000 0.441 38 P HA 0.005 nan 4.420 nan 0.000 0.265 38 P C 0.507 177.762 177.300 -0.075 0.000 1.193 38 P CA 1.268 64.319 63.100 -0.082 0.000 0.765 38 P CB 0.580 32.238 31.700 -0.069 0.000 0.823 39 G N 1.862 110.589 108.800 -0.121 0.000 2.238 39 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 39 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 39 G C 0.002 174.872 174.900 -0.051 0.000 0.996 39 G CA -0.373 44.676 45.100 -0.084 0.000 0.632 39 G HN 0.492 nan 8.290 nan 0.000 0.503 40 D N 0.007 120.375 120.400 -0.055 0.000 2.357 40 D HA 0.461 5.101 4.640 0.000 0.000 0.242 40 D C 0.113 176.371 176.300 -0.070 0.000 1.153 40 D CA 0.266 54.280 54.000 0.024 0.000 0.918 40 D CB 0.449 41.258 40.800 0.015 0.000 1.181 40 D HN 0.285 nan 8.370 nan 0.000 0.435 41 W N 0.341 121.620 121.300 -0.035 0.000 2.570 41 W HA 0.485 5.145 4.660 -0.000 0.000 0.337 41 W C -0.292 176.211 176.519 -0.026 0.000 1.067 41 W CA -0.717 56.601 57.345 -0.046 0.000 1.229 41 W CB 1.110 30.552 29.460 -0.030 0.000 1.355 41 W HN 0.059 nan 8.180 nan 0.000 0.555 42 V N 0.549 120.562 119.914 0.166 0.000 2.925 42 V HA 0.638 4.759 4.120 0.000 0.000 0.311 42 V C -0.828 175.381 176.094 0.191 0.000 1.104 42 V CA -1.497 60.883 62.300 0.133 0.000 0.954 42 V CB 1.739 33.604 31.823 0.069 0.000 1.022 42 V HN 0.483 nan 8.190 nan 0.000 0.427 43 I N 2.678 123.347 120.570 0.166 0.000 2.392 43 I HA 0.615 4.786 4.170 0.000 0.000 0.295 43 I C -0.592 175.617 176.117 0.154 0.000 0.985 43 I CA -0.825 60.587 61.300 0.187 0.000 1.221 43 I CB 1.963 40.034 38.000 0.118 0.000 1.366 43 I HN 0.467 nan 8.210 nan 0.000 0.467 44 V N 5.597 125.664 119.914 0.254 0.000 2.540 44 V HA 0.403 4.524 4.120 0.000 0.000 0.302 44 V C -0.894 175.441 176.094 0.402 0.000 1.035 44 V CA -0.684 61.773 62.300 0.263 0.000 0.873 44 V CB 1.595 33.592 31.823 0.291 0.000 0.992 44 V HN 0.537 nan 8.190 nan 0.000 0.428 45 H N 1.828 120.984 119.070 0.143 0.000 2.658 45 H HA 0.430 4.986 4.556 0.000 0.000 0.337 45 H C 0.442 175.862 175.328 0.154 0.000 1.009 45 H CA -0.712 55.406 56.048 0.116 0.000 1.231 45 H CB 1.564 31.387 29.762 0.101 0.000 1.508 45 H HN 0.747 nan 8.280 nan 0.000 0.517 46 T N 2.837 117.504 114.554 0.188 0.000 3.795 46 T HA -0.186 4.164 4.350 0.000 0.000 0.370 46 T C 1.262 176.107 174.700 0.242 0.000 0.761 46 T CA 1.559 63.760 62.100 0.169 0.000 1.923 46 T CB -1.501 67.464 68.868 0.161 0.000 1.795 46 T HN 1.224 nan 8.240 nan 0.000 0.762 47 G N -0.853 108.033 108.800 0.142 0.000 2.179 47 G HA2 -0.257 3.704 3.960 0.000 0.000 0.260 47 G HA3 -0.257 3.704 3.960 0.000 0.000 0.260 47 G C -0.097 174.721 174.900 -0.136 0.000 0.977 47 G CA 0.036 45.133 45.100 -0.004 0.000 0.641 47 G HN 0.684 nan 8.290 nan 0.000 0.533 48 F N 1.187 121.184 119.950 0.077 0.000 2.482 48 F HA 0.735 5.263 4.527 0.001 0.000 0.331 48 F C 0.658 176.501 175.800 0.071 0.000 1.115 48 F CA -0.615 57.425 58.000 0.066 0.000 0.955 48 F CB 1.993 41.026 39.000 0.055 0.000 1.136 48 F HN 0.301 nan 8.300 nan 0.000 0.452 49 A N 3.496 126.441 122.820 0.208 0.000 2.522 49 A HA 0.373 4.693 4.320 0.000 0.000 0.256 49 A C 0.628 178.287 177.584 0.125 0.000 1.086 49 A CA 0.034 52.157 52.037 0.144 0.000 0.763 49 A CB -0.550 18.508 19.000 0.097 0.000 1.024 49 A HN 0.846 nan 8.150 nan 0.000 0.502 50 I N -0.679 119.922 120.570 0.053 0.000 4.139 50 I HA 0.432 4.602 4.170 0.000 0.000 0.335 50 I C 0.328 176.431 176.117 -0.023 0.000 1.327 50 I CA 0.214 61.508 61.300 -0.011 0.000 1.112 50 I CB 0.196 38.125 38.000 -0.119 0.000 1.058 50 I HN 0.597 nan 8.210 nan 0.000 0.396 51 E N 1.799 122.002 120.200 0.005 0.000 2.335 51 E HA 0.361 4.711 4.350 0.000 0.000 0.280 51 E C -1.389 175.242 176.600 0.052 0.000 0.918 51 E CA -0.776 55.637 56.400 0.021 0.000 0.765 51 E CB 1.920 31.628 29.700 0.013 0.000 1.218 51 E HN 0.184 nan 8.360 nan 0.000 0.425 52 K N 5.407 125.837 120.400 0.051 0.000 2.159 52 K HA 0.550 4.870 4.320 0.000 0.000 0.266 52 K C -0.837 175.808 176.600 0.075 0.000 0.975 52 K CA -0.485 55.843 56.287 0.067 0.000 0.865 52 K CB 0.605 33.136 32.500 0.052 0.000 1.087 52 K HN 0.510 nan 8.250 nan 0.000 0.446 53 L N -0.005 121.286 121.223 0.114 0.000 2.403 53 L HA 0.636 4.977 4.340 0.000 0.000 0.253 53 L C -1.132 175.823 176.870 0.141 0.000 1.045 53 L CA -1.230 53.670 54.840 0.100 0.000 0.845 53 L CB 1.539 43.646 42.059 0.079 0.000 1.447 53 L HN 0.615 nan 8.230 nan 0.000 0.411 54 D N -1.407 119.035 120.400 0.069 0.000 2.440 54 D HA 0.185 4.825 4.640 0.000 0.000 0.258 54 D C 0.541 176.775 176.300 -0.110 0.000 1.092 54 D CA -0.496 53.546 54.000 0.071 0.000 1.016 54 D CB 1.262 42.086 40.800 0.039 0.000 1.141 54 D HN 0.836 nan 8.370 nan 0.000 0.552 55 E N -0.316 119.795 120.200 -0.149 0.000 2.118 55 E HA -0.276 4.074 4.350 0.000 0.000 0.195 55 E C 1.692 178.055 176.600 -0.395 0.000 0.992 55 E CA 1.225 57.315 56.400 -0.516 0.000 0.804 55 E CB 0.085 29.695 29.700 -0.151 0.000 0.741 55 E HN 0.505 nan 8.360 nan 0.000 0.458 56 K N 0.903 121.186 120.400 -0.194 0.000 2.032 56 K HA -0.232 4.088 4.320 0.000 0.000 0.209 56 K C 2.200 178.708 176.600 -0.153 0.000 1.048 56 K CA 1.796 57.997 56.287 -0.143 0.000 0.927 56 K CB -0.057 32.396 32.500 -0.079 0.000 0.712 56 K HN -0.084 nan 8.250 nan 0.000 0.441 57 K N -0.280 120.036 120.400 -0.141 0.000 2.103 57 K HA -0.056 4.264 4.320 0.000 0.000 0.204 57 K C 1.930 178.444 176.600 -0.144 0.000 1.052 57 K CA 0.964 57.187 56.287 -0.107 0.000 0.945 57 K CB -0.090 32.374 32.500 -0.060 0.000 0.722 57 K HN 0.248 nan 8.250 nan 0.000 0.443 58 A N 1.155 123.813 122.820 -0.270 0.000 1.902 58 A HA -0.207 4.113 4.320 0.000 0.000 0.217 58 A C 2.073 179.484 177.584 -0.288 0.000 1.181 58 A CA 1.766 53.595 52.037 -0.347 0.000 0.623 58 A CB -0.529 17.946 19.000 -0.875 0.000 0.818 58 A HN 0.468 nan 8.150 nan 0.000 0.443 59 M N 0.268 119.678 119.600 -0.318 0.000 2.108 59 M HA -0.167 4.314 4.480 0.000 0.000 0.261 59 M C 1.688 177.930 176.300 -0.097 0.000 1.066 59 M CA 2.265 57.450 55.300 -0.192 0.000 1.107 59 M CB -0.571 31.924 32.600 -0.176 0.000 1.356 59 M HN 0.524 nan 8.290 nan 0.000 0.406 60 E N -0.190 119.954 120.200 -0.094 0.000 2.106 60 E HA -0.154 4.197 4.350 0.000 0.000 0.192 60 E C 2.067 178.639 176.600 -0.047 0.000 0.984 60 E CA 1.644 58.006 56.400 -0.063 0.000 0.806 60 E CB -0.306 29.355 29.700 -0.065 0.000 0.750 60 E HN 0.592 nan 8.360 nan 0.000 0.458 61 I N 0.975 121.525 120.570 -0.033 0.000 2.226 61 I HA -0.268 3.902 4.170 0.000 0.000 0.245 61 I C 2.240 178.430 176.117 0.122 0.000 1.100 61 I CA 0.703 62.009 61.300 0.009 0.000 1.374 61 I CB -0.145 37.904 38.000 0.081 0.000 1.057 61 I HN 0.176 nan 8.210 nan 0.000 0.413 62 L N 0.558 121.865 121.223 0.141 0.000 2.046 62 L HA -0.207 4.134 4.340 0.000 0.000 0.208 62 L C 2.500 179.460 176.870 0.151 0.000 1.077 62 L CA 1.955 56.917 54.840 0.205 0.000 0.747 62 L CB -1.209 40.910 42.059 0.100 0.000 0.896 62 L HN 0.372 nan 8.230 nan 0.000 0.432 63 E N -0.055 120.180 120.200 0.057 0.000 2.085 63 E HA -0.217 4.134 4.350 0.000 0.000 0.194 63 E C 2.247 178.860 176.600 0.022 0.000 0.994 63 E CA 1.293 57.713 56.400 0.033 0.000 0.801 63 E CB -0.101 29.597 29.700 -0.003 0.000 0.743 63 E HN 0.497 nan 8.360 nan 0.000 0.453 64 A N 0.757 123.559 122.820 -0.030 0.000 1.902 64 A HA -0.174 4.147 4.320 0.000 0.000 0.217 64 A C 1.811 179.335 177.584 -0.100 0.000 1.181 64 A CA 1.151 53.117 52.037 -0.118 0.000 0.623 64 A CB -1.037 17.820 19.000 -0.237 0.000 0.818 64 A HN 0.372 nan 8.150 nan 0.000 0.443 65 W N -0.284 121.019 121.300 0.006 0.000 2.333 65 W HA -0.144 4.516 4.660 0.001 0.000 0.316 65 W C 2.829 179.353 176.519 0.010 0.000 1.215 65 W CA 1.429 58.782 57.345 0.012 0.000 1.278 65 W CB -0.232 29.240 29.460 0.021 0.000 1.154 65 W HN 0.398 nan 8.180 nan 0.000 0.486 66 A N 0.173 123.150 122.820 0.260 0.000 1.917 66 A HA -0.313 4.007 4.320 0.000 0.000 0.219 66 A C 1.751 179.395 177.584 0.100 0.000 1.182 66 A CA 2.281 54.407 52.037 0.148 0.000 0.633 66 A CB -0.878 18.182 19.000 0.101 0.000 0.819 66 A HN 0.355 nan 8.150 nan 0.000 0.448 67 E N -0.025 120.216 120.200 0.068 0.000 2.046 67 E HA -0.102 4.248 4.350 0.000 0.000 0.190 67 E C 1.792 178.412 176.600 0.033 0.000 0.982 67 E CA 1.653 58.072 56.400 0.031 0.000 0.800 67 E CB -0.437 29.262 29.700 -0.002 0.000 0.756 67 E HN 0.279 nan 8.360 nan 0.000 0.449 68 V N 0.646 120.581 119.914 0.034 0.000 2.343 68 V HA -0.218 3.903 4.120 0.000 0.000 0.247 68 V C 2.282 178.428 176.094 0.086 0.000 1.051 68 V CA 2.184 64.507 62.300 0.038 0.000 1.036 68 V CB -0.728 31.104 31.823 0.015 0.000 0.654 68 V HN 0.206 nan 8.190 nan 0.000 0.451 69 E N 0.681 120.963 120.200 0.137 0.000 2.077 69 E HA -0.147 4.203 4.350 0.000 0.000 0.193 69 E C 2.457 179.100 176.600 0.072 0.000 0.989 69 E CA 1.900 58.371 56.400 0.118 0.000 0.800 69 E CB -0.403 29.376 29.700 0.132 0.000 0.746 69 E HN 0.650 nan 8.360 nan 0.000 0.452 70 K N 0.412 120.849 120.400 0.062 0.000 2.057 70 K HA 0.016 4.336 4.320 0.000 0.000 0.207 70 K C 2.206 178.826 176.600 0.032 0.000 1.049 70 K CA 1.554 57.865 56.287 0.041 0.000 0.931 70 K CB -1.220 31.301 32.500 0.035 0.000 0.714 70 K HN 0.253 nan 8.250 nan 0.000 0.440 71 A N 0.088 122.926 122.820 0.031 0.000 1.969 71 A HA 0.181 4.501 4.320 0.000 0.000 0.218 71 A C 1.806 179.404 177.584 0.023 0.000 1.169 71 A CA 1.159 53.209 52.037 0.021 0.000 0.635 71 A CB -0.222 18.786 19.000 0.013 0.000 0.810 71 A HN 0.615 nan 8.150 nan 0.000 0.445 72 M N 0.000 119.620 119.600 0.033 0.000 0.000 72 M HA 0.000 4.480 4.480 0.000 0.000 0.000 72 M CA 0.000 55.320 55.300 0.033 0.000 0.000 72 M CB 0.000 32.627 32.600 0.044 0.000 0.000 72 M HN 0.000 nan 8.290 nan 0.000 0.000