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 1mnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARDDPHFNFR MPMEVREKLK FRAEANGRSM NSELLQIVQD ALSKPSPVTG DATA SEQUENCE YRNDAERLAD EQSELV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 R N 1.699 122.211 120.500 0.019 0.000 3.268 2 R HA 0.220 4.580 4.340 0.033 0.000 0.217 2 R C -0.904 175.403 176.300 0.012 0.000 1.568 2 R CA 0.180 56.293 56.100 0.022 0.000 1.322 2 R CB -0.377 29.941 30.300 0.030 0.000 1.280 2 R HN 0.659 nan 8.270 nan 0.000 0.667 3 D N 0.472 120.876 120.400 0.006 0.000 2.463 3 D HA 0.020 4.680 4.640 0.033 0.000 0.224 3 D C -0.721 175.573 176.300 -0.009 0.000 1.174 3 D CA 0.016 54.016 54.000 -0.000 0.000 0.829 3 D CB 0.548 41.347 40.800 -0.001 0.000 0.993 3 D HN 0.412 nan 8.370 nan 0.000 0.497 4 D N -0.736 119.656 120.400 -0.013 0.000 2.411 4 D HA 0.263 4.922 4.640 0.033 0.000 0.239 4 D C -2.823 173.446 176.300 -0.052 0.000 1.307 4 D CA -1.628 52.349 54.000 -0.038 0.000 0.930 4 D CB 0.814 41.581 40.800 -0.054 0.000 1.395 4 D HN -0.179 nan 8.370 nan 0.000 0.536 5 P HA 0.359 nan 4.420 nan 0.000 0.286 5 P C -0.730 176.574 177.300 0.008 0.000 1.261 5 P CA -0.407 62.708 63.100 0.024 0.000 0.821 5 P CB 0.605 32.339 31.700 0.057 0.000 1.013 6 H N 0.728 119.839 119.070 0.069 0.000 2.732 6 H HA 0.373 4.949 4.556 0.034 0.000 0.351 6 H C 0.038 175.499 175.328 0.222 0.000 1.090 6 H CA 0.490 56.593 56.048 0.093 0.000 1.431 6 H CB 0.082 29.888 29.762 0.073 0.000 1.447 6 H HN 0.372 nan 8.280 nan 0.000 0.582 7 F N 0.114 120.131 119.950 0.112 0.000 2.611 7 F HA 0.348 4.890 4.527 0.024 0.000 0.324 7 F C -0.269 175.629 175.800 0.164 0.000 1.061 7 F CA -1.610 56.465 58.000 0.125 0.000 0.954 7 F CB 0.994 40.033 39.000 0.065 0.000 1.301 7 F HN 0.499 nan 8.300 nan 0.000 0.482 8 N N 2.220 121.071 118.700 0.253 0.000 2.434 8 N HA 0.033 4.793 4.740 0.033 0.000 0.273 8 N C -0.768 174.819 175.510 0.129 0.000 1.210 8 N CA -0.121 53.010 53.050 0.135 0.000 0.992 8 N CB 0.102 38.670 38.487 0.135 0.000 1.355 8 N HN 0.511 nan 8.380 nan 0.000 0.495 9 F N 2.452 122.155 119.950 -0.413 0.000 2.480 9 F HA 0.325 4.851 4.527 -0.002 0.000 0.319 9 F C 0.836 176.581 175.800 -0.091 0.000 1.230 9 F CA 0.215 58.040 58.000 -0.292 0.000 1.285 9 F CB 0.551 39.256 39.000 -0.491 0.000 1.208 9 F HN 0.619 nan 8.300 nan 0.000 0.579 10 R N 3.431 123.785 120.500 -0.243 0.000 4.963 10 R HA 0.258 4.617 4.340 0.033 0.000 0.301 10 R C -2.362 173.680 176.300 -0.431 0.000 0.836 10 R CA -0.317 55.664 56.100 -0.198 0.000 1.344 10 R CB -0.694 29.616 30.300 0.017 0.000 1.336 10 R HN 0.708 nan 8.270 nan 0.000 0.587 11 M N 5.684 125.081 119.600 -0.337 0.000 2.224 11 M HA 0.444 4.944 4.480 0.033 0.000 0.281 11 M C -2.184 174.008 176.300 -0.180 0.000 1.025 11 M CA -1.735 53.351 55.300 -0.357 0.000 0.954 11 M CB 2.531 34.879 32.600 -0.421 0.000 1.639 11 M HN 0.416 nan 8.290 nan 0.000 0.461 12 P HA -0.005 nan 4.420 nan 0.000 0.266 12 P C 0.491 177.737 177.300 -0.089 0.000 1.180 12 P CA 0.034 63.081 63.100 -0.088 0.000 0.765 12 P CB 0.516 32.175 31.700 -0.069 0.000 0.806 13 M N 2.713 122.270 119.600 -0.072 0.000 2.108 13 M HA -0.254 4.246 4.480 0.033 0.000 0.257 13 M C 1.835 178.074 176.300 -0.101 0.000 1.071 13 M CA 1.838 57.094 55.300 -0.074 0.000 1.093 13 M CB -0.624 31.940 32.600 -0.060 0.000 1.345 13 M HN 0.490 nan 8.290 nan 0.000 0.403 14 E N -0.439 119.700 120.200 -0.101 0.000 2.058 14 E HA -0.175 4.195 4.350 0.033 0.000 0.194 14 E C 1.818 178.353 176.600 -0.108 0.000 0.997 14 E CA 2.299 58.630 56.400 -0.115 0.000 0.801 14 E CB -1.418 28.229 29.700 -0.089 0.000 0.746 14 E HN 0.490 nan 8.360 nan 0.000 0.450 15 V N 1.323 121.181 119.914 -0.093 0.000 2.295 15 V HA -0.166 3.974 4.120 0.033 0.000 0.246 15 V C 2.771 178.815 176.094 -0.083 0.000 1.049 15 V CA 1.978 64.227 62.300 -0.085 0.000 1.024 15 V CB -0.803 30.953 31.823 -0.111 0.000 0.648 15 V HN 0.154 nan 8.190 nan 0.000 0.447 16 R N -0.080 120.362 120.500 -0.097 0.000 2.193 16 R HA -0.047 4.313 4.340 0.033 0.000 0.213 16 R C 2.242 178.542 176.300 0.000 0.000 1.055 16 R CA 0.914 56.982 56.100 -0.054 0.000 0.995 16 R CB -0.058 30.199 30.300 -0.073 0.000 0.893 16 R HN 0.671 nan 8.270 nan 0.000 0.459 17 E N 0.540 120.694 120.200 -0.076 0.000 2.106 17 E HA -0.188 4.182 4.350 0.033 0.000 0.192 17 E C 1.918 178.406 176.600 -0.187 0.000 0.984 17 E CA 1.259 57.524 56.400 -0.225 0.000 0.806 17 E CB 0.062 29.417 29.700 -0.574 0.000 0.750 17 E HN 0.351 nan 8.360 nan 0.000 0.458 18 K N 0.718 121.044 120.400 -0.123 0.000 2.137 18 K HA -0.064 4.276 4.320 0.033 0.000 0.202 18 K C 2.147 178.764 176.600 0.028 0.000 1.052 18 K CA 0.533 56.792 56.287 -0.048 0.000 0.961 18 K CB -0.145 32.311 32.500 -0.072 0.000 0.741 18 K HN 0.018 nan 8.250 nan 0.000 0.452 19 L N 2.116 123.357 121.223 0.031 0.000 2.083 19 L HA -0.049 4.310 4.340 0.033 0.000 0.209 19 L C 2.401 179.323 176.870 0.087 0.000 1.083 19 L CA 1.804 56.679 54.840 0.057 0.000 0.752 19 L CB -0.320 41.770 42.059 0.053 0.000 0.899 19 L HN 0.197 nan 8.230 nan 0.000 0.433 20 K N -2.201 118.275 120.400 0.128 0.000 2.314 20 K HA -0.001 4.339 4.320 0.033 0.000 0.198 20 K C 1.028 177.782 176.600 0.257 0.000 1.045 20 K CA 0.422 56.809 56.287 0.167 0.000 0.988 20 K CB 0.153 32.750 32.500 0.161 0.000 0.783 20 K HN 0.205 nan 8.250 nan 0.000 0.484 21 F N 0.449 120.395 119.950 -0.007 0.000 2.664 21 F HA 0.279 4.823 4.527 0.028 0.000 0.303 21 F C 1.319 177.117 175.800 -0.004 0.000 1.092 21 F CA -0.587 57.410 58.000 -0.006 0.000 1.305 21 F CB -0.235 38.761 39.000 -0.007 0.000 1.054 21 F HN -0.081 nan 8.300 nan 0.000 0.565 22 R N 0.808 121.410 120.500 0.169 0.000 2.244 22 R HA 0.434 4.794 4.340 0.033 0.000 0.111 22 R C 2.023 178.371 176.300 0.080 0.000 0.601 22 R CA 1.217 57.375 56.100 0.097 0.000 1.800 22 R CB -0.486 29.854 30.300 0.066 0.000 0.620 22 R HN 0.085 nan 8.270 nan 0.000 0.671 23 A N -0.963 121.888 122.820 0.052 0.000 2.108 23 A HA -0.433 3.907 4.320 0.033 0.000 0.234 23 A C 1.727 179.313 177.584 0.003 0.000 1.224 23 A CA 2.823 54.877 52.037 0.027 0.000 1.098 23 A CB -1.592 17.428 19.000 0.033 0.000 1.440 23 A HN 0.804 nan 8.150 nan 0.000 0.701 24 E N -2.673 117.519 120.200 -0.013 0.000 3.701 24 E HA 0.495 4.864 4.350 0.033 0.000 0.206 24 E C 0.720 177.316 176.600 -0.005 0.000 1.229 24 E CA 0.184 56.573 56.400 -0.019 0.000 1.573 24 E CB 0.540 30.208 29.700 -0.053 0.000 1.449 24 E HN 0.938 nan 8.360 nan 0.000 0.618 25 A N 1.905 124.682 122.820 -0.073 0.000 2.476 25 A HA 0.104 4.444 4.320 0.033 0.000 0.275 25 A C -0.291 177.149 177.584 -0.239 0.000 1.133 25 A CA 0.295 52.184 52.037 -0.246 0.000 0.797 25 A CB -0.826 17.703 19.000 -0.786 0.000 1.081 25 A HN 0.507 nan 8.150 nan 0.000 0.510 26 N N 1.462 120.075 118.700 -0.145 0.000 2.724 26 N HA -0.211 4.549 4.740 0.033 0.000 0.293 26 N C 1.082 176.550 175.510 -0.069 0.000 1.090 26 N CA 0.434 53.432 53.050 -0.087 0.000 0.793 26 N CB -0.064 38.391 38.487 -0.054 0.000 0.958 26 N HN 0.895 nan 8.380 nan 0.000 0.575 27 G N 0.841 109.612 108.800 -0.047 0.000 2.720 27 G HA2 0.007 3.986 3.960 0.033 0.000 0.204 27 G HA3 0.007 3.986 3.960 0.033 0.000 0.204 27 G C 0.240 175.129 174.900 -0.019 0.000 1.113 27 G CA -0.131 44.950 45.100 -0.031 0.000 0.805 27 G HN 0.456 nan 8.290 nan 0.000 0.536 28 R N 0.189 120.682 120.500 -0.013 0.000 2.320 28 R HA 0.663 5.022 4.340 0.033 0.000 0.319 28 R C -1.049 175.250 176.300 -0.002 0.000 0.969 28 R CA -0.646 55.451 56.100 -0.006 0.000 0.857 28 R CB 1.055 31.354 30.300 -0.002 0.000 1.160 28 R HN -0.065 nan 8.270 nan 0.000 0.491 29 S N 4.435 120.134 115.700 -0.003 0.000 2.420 29 S HA 0.227 4.717 4.470 0.033 0.000 0.313 29 S C 1.064 175.666 174.600 0.003 0.000 1.079 29 S CA -0.769 57.429 58.200 -0.003 0.000 1.104 29 S CB 0.275 63.471 63.200 -0.006 0.000 0.969 29 S HN 0.785 nan 8.310 nan 0.000 0.471 30 M N 4.172 123.778 119.600 0.011 0.000 2.128 30 M HA -0.274 4.225 4.480 0.033 0.000 0.253 30 M C 2.312 178.619 176.300 0.012 0.000 1.079 30 M CA 1.918 57.230 55.300 0.021 0.000 1.082 30 M CB -0.719 31.902 32.600 0.035 0.000 1.335 30 M HN 0.802 nan 8.290 nan 0.000 0.401 31 N N -0.006 118.695 118.700 0.002 0.000 2.049 31 N HA -0.248 4.512 4.740 0.033 0.000 0.198 31 N C 1.751 177.250 175.510 -0.018 0.000 1.030 31 N CA 2.166 55.206 53.050 -0.017 0.000 0.870 31 N CB -0.098 38.375 38.487 -0.024 0.000 1.045 31 N HN 0.391 nan 8.380 nan 0.000 0.434 32 S N 0.644 116.337 115.700 -0.011 0.000 2.392 32 S HA -0.235 4.255 4.470 0.033 0.000 0.225 32 S C 1.839 176.438 174.600 -0.001 0.000 1.041 32 S CA 1.837 60.033 58.200 -0.007 0.000 1.100 32 S CB -0.573 62.624 63.200 -0.006 0.000 1.029 32 S HN 0.430 nan 8.310 nan 0.000 0.424 33 E N 1.107 121.311 120.200 0.007 0.000 2.028 33 E HA -0.005 4.365 4.350 0.033 0.000 0.190 33 E C 2.181 178.793 176.600 0.019 0.000 0.984 33 E CA 1.194 57.602 56.400 0.014 0.000 0.800 33 E CB -1.034 28.679 29.700 0.022 0.000 0.758 33 E HN 0.565 nan 8.360 nan 0.000 0.448 34 L N 0.263 121.503 121.223 0.027 0.000 2.030 34 L HA -0.302 4.058 4.340 0.033 0.000 0.222 34 L C 2.570 179.444 176.870 0.007 0.000 1.082 34 L CA 1.694 56.554 54.840 0.033 0.000 0.785 34 L CB -0.429 41.660 42.059 0.051 0.000 0.895 34 L HN 0.261 nan 8.230 nan 0.000 0.439 35 L N -1.085 120.133 121.223 -0.008 0.000 1.994 35 L HA -0.272 4.087 4.340 0.033 0.000 0.208 35 L C 2.718 179.584 176.870 -0.007 0.000 1.071 35 L CA 1.517 56.347 54.840 -0.017 0.000 0.745 35 L CB -0.599 41.446 42.059 -0.024 0.000 0.892 35 L HN 0.460 nan 8.230 nan 0.000 0.431 36 Q N 0.221 120.020 119.800 -0.002 0.000 2.119 36 Q HA -0.222 4.138 4.340 0.033 0.000 0.201 36 Q C 2.259 178.263 176.000 0.007 0.000 0.972 36 Q CA 1.524 57.329 55.803 0.003 0.000 0.847 36 Q CB -0.078 28.663 28.738 0.004 0.000 0.903 36 Q HN 0.555 nan 8.270 nan 0.000 0.433 37 I N -0.139 120.437 120.570 0.010 0.000 2.226 37 I HA -0.273 3.917 4.170 0.033 0.000 0.245 37 I C 2.102 178.223 176.117 0.007 0.000 1.100 37 I CA 0.808 62.114 61.300 0.011 0.000 1.374 37 I CB 0.005 38.014 38.000 0.016 0.000 1.057 37 I HN 0.014 nan 8.210 nan 0.000 0.413 38 V N 0.632 120.548 119.914 0.004 0.000 2.307 38 V HA -0.317 3.822 4.120 0.033 0.000 0.245 38 V C 2.352 178.443 176.094 -0.005 0.000 1.045 38 V CA 1.935 64.233 62.300 -0.003 0.000 1.024 38 V CB -0.714 31.098 31.823 -0.018 0.000 0.651 38 V HN 0.489 nan 8.190 nan 0.000 0.449 39 Q N -0.213 119.583 119.800 -0.006 0.000 2.096 39 Q HA -0.328 4.032 4.340 0.033 0.000 0.208 39 Q C 1.982 177.984 176.000 0.003 0.000 0.993 39 Q CA 2.367 58.168 55.803 -0.003 0.000 0.862 39 Q CB -0.387 28.349 28.738 -0.003 0.000 0.915 39 Q HN 0.687 nan 8.270 nan 0.000 0.416 40 D N 0.005 120.408 120.400 0.005 0.000 2.190 40 D HA -0.184 4.476 4.640 0.033 0.000 0.200 40 D C 1.580 177.882 176.300 0.004 0.000 0.992 40 D CA 1.507 55.512 54.000 0.007 0.000 0.854 40 D CB -0.035 40.771 40.800 0.010 0.000 0.936 40 D HN 0.356 nan 8.370 nan 0.000 0.462 41 A N 0.262 123.083 122.820 0.002 0.000 1.862 41 A HA 0.048 4.388 4.320 0.033 0.000 0.211 41 A C 1.867 179.451 177.584 0.001 0.000 1.220 41 A CA 0.810 52.847 52.037 0.000 0.000 0.616 41 A CB -0.559 18.444 19.000 0.004 0.000 0.878 41 A HN 0.274 nan 8.150 nan 0.000 0.453 42 L N -2.832 118.391 121.223 0.000 0.000 2.591 42 L HA 0.386 4.746 4.340 0.033 0.000 0.228 42 L C 0.508 177.379 176.870 0.002 0.000 1.133 42 L CA 1.113 55.953 54.840 0.000 0.000 0.880 42 L CB 0.040 42.097 42.059 -0.002 0.000 1.033 42 L HN 0.008 nan 8.230 nan 0.000 0.450 43 S N -0.405 115.297 115.700 0.003 0.000 2.825 43 S HA 0.378 4.867 4.470 0.033 0.000 0.242 43 S C -0.029 174.577 174.600 0.011 0.000 0.980 43 S CA -0.645 57.558 58.200 0.006 0.000 1.107 43 S CB 0.143 63.345 63.200 0.003 0.000 1.172 43 S HN 0.326 nan 8.310 nan 0.000 0.483 44 K N 1.912 122.320 120.400 0.014 0.000 2.267 44 K HA 0.638 4.978 4.320 0.033 0.000 0.246 44 K C -2.832 173.781 176.600 0.022 0.000 0.954 44 K CA -1.877 54.423 56.287 0.022 0.000 0.824 44 K CB 1.181 33.701 32.500 0.032 0.000 1.167 44 K HN 0.051 nan 8.250 nan 0.000 0.431 45 P HA 0.295 nan 4.420 nan 0.000 0.283 45 P C -1.233 176.093 177.300 0.043 0.000 1.278 45 P CA -0.788 62.338 63.100 0.043 0.000 0.834 45 P CB 1.138 32.863 31.700 0.041 0.000 1.150 46 S N 1.553 117.289 115.700 0.059 0.000 2.433 46 S HA 0.388 4.878 4.470 0.033 0.000 0.310 46 S C -2.493 172.130 174.600 0.038 0.000 1.097 46 S CA -1.116 57.109 58.200 0.042 0.000 1.103 46 S CB 0.513 63.737 63.200 0.040 0.000 0.992 46 S HN 0.287 nan 8.310 nan 0.000 0.469 47 P HA -0.010 nan 4.420 nan 0.000 0.254 47 P C -0.383 176.919 177.300 0.005 0.000 1.186 47 P CA -0.006 63.104 63.100 0.018 0.000 0.868 47 P CB -0.251 31.455 31.700 0.011 0.000 0.856 48 V N 4.056 123.976 119.914 0.010 0.000 2.890 48 V HA -0.216 3.924 4.120 0.033 0.000 0.294 48 V C 1.462 177.529 176.094 -0.046 0.000 1.165 48 V CA 1.443 63.728 62.300 -0.026 0.000 1.302 48 V CB -1.886 29.934 31.823 -0.004 0.000 0.820 48 V HN 0.894 nan 8.190 nan 0.000 0.468 49 T N 3.150 117.660 114.554 -0.073 0.000 0.606 49 T HA -0.146 4.224 4.350 0.033 0.000 0.774 49 T C 0.402 174.953 174.700 -0.249 0.000 0.992 49 T CA 0.918 62.949 62.100 -0.115 0.000 4.076 49 T CB -0.911 67.917 68.868 -0.068 0.000 2.303 49 T HN 1.911 nan 8.240 nan 0.000 0.398 50 G N 0.654 109.253 108.800 -0.335 0.000 2.530 50 G HA2 0.670 4.650 3.960 0.033 0.000 0.316 50 G HA3 0.670 4.650 3.960 0.033 0.000 0.316 50 G C -1.860 173.023 174.900 -0.029 0.000 1.298 50 G CA -0.413 44.302 45.100 -0.641 0.000 0.948 50 G HN 0.658 nan 8.290 nan 0.000 0.486 51 Y N -0.200 120.102 120.300 0.004 0.000 2.705 51 Y HA 0.609 5.187 4.550 0.047 0.000 0.332 51 Y C 0.427 176.329 175.900 0.004 0.000 1.221 51 Y CA -1.248 56.855 58.100 0.004 0.000 1.059 51 Y CB 1.366 39.829 38.460 0.004 0.000 1.298 51 Y HN 0.651 nan 8.280 nan 0.000 0.459 52 R N 0.260 120.866 120.500 0.177 0.000 2.523 52 R HA 0.533 4.893 4.340 0.033 0.000 0.223 52 R C -0.281 176.057 176.300 0.063 0.000 1.280 52 R CA 0.419 56.575 56.100 0.093 0.000 1.047 52 R CB 0.325 30.664 30.300 0.065 0.000 1.650 52 R HN 1.025 nan 8.270 nan 0.000 0.545 53 N N -0.823 117.897 118.700 0.033 0.000 1.327 53 N HA -0.282 4.478 4.740 0.033 0.000 0.169 53 N C -1.478 174.030 175.510 -0.003 0.000 0.889 53 N CA 0.832 53.887 53.050 0.008 0.000 1.043 53 N CB -1.114 37.371 38.487 -0.004 0.000 1.357 53 N HN 0.886 nan 8.380 nan 0.000 0.510 54 D N 0.304 120.691 120.400 -0.022 0.000 3.172 54 D HA -0.109 4.551 4.640 0.033 0.000 0.196 54 D C 0.360 176.655 176.300 -0.008 0.000 1.270 54 D CA 1.248 55.236 54.000 -0.019 0.000 0.665 54 D CB -0.894 39.895 40.800 -0.018 0.000 0.923 54 D HN 0.746 nan 8.370 nan 0.000 0.400 55 A N 1.652 124.469 122.820 -0.006 0.000 2.172 55 A HA 0.053 4.393 4.320 0.033 0.000 0.215 55 A C 1.783 179.368 177.584 0.001 0.000 1.610 55 A CA 1.206 53.244 52.037 0.001 0.000 0.606 55 A CB -0.452 18.551 19.000 0.005 0.000 1.182 55 A HN 0.470 nan 8.150 nan 0.000 0.499 56 E N -1.702 118.498 120.200 0.001 0.000 4.535 56 E HA -0.427 3.942 4.350 0.033 0.000 0.195 56 E C 1.919 178.517 176.600 -0.004 0.000 1.367 56 E CA 2.310 58.709 56.400 -0.001 0.000 2.180 56 E CB -0.621 29.078 29.700 -0.002 0.000 1.936 56 E HN 0.427 nan 8.360 nan 0.000 0.264 57 R N -0.029 120.467 120.500 -0.007 0.000 2.090 57 R HA 0.198 4.558 4.340 0.033 0.000 0.219 57 R C 2.263 178.561 176.300 -0.002 0.000 1.100 57 R CA 0.814 56.910 56.100 -0.007 0.000 0.991 57 R CB -0.020 30.270 30.300 -0.016 0.000 0.893 57 R HN 0.250 nan 8.270 nan 0.000 0.443 58 L N 0.199 121.421 121.223 -0.002 0.000 2.599 58 L HA 0.212 4.572 4.340 0.033 0.000 0.230 58 L C 1.835 178.706 176.870 0.002 0.000 1.141 58 L CA 0.422 55.263 54.840 0.002 0.000 0.877 58 L CB -0.341 41.719 42.059 0.002 0.000 1.009 58 L HN 0.157 nan 8.230 nan 0.000 0.447 59 A N -0.166 122.655 122.820 0.002 0.000 1.969 59 A HA -0.225 4.115 4.320 0.033 0.000 0.218 59 A C 2.037 179.622 177.584 0.003 0.000 1.169 59 A CA 1.473 53.511 52.037 0.002 0.000 0.635 59 A CB -0.334 18.667 19.000 0.002 0.000 0.810 59 A HN 0.338 nan 8.150 nan 0.000 0.445 60 D N -0.424 119.978 120.400 0.002 0.000 2.309 60 D HA -0.164 4.495 4.640 0.033 0.000 0.212 60 D C 1.870 178.174 176.300 0.007 0.000 0.968 60 D CA 1.233 55.236 54.000 0.004 0.000 0.882 60 D CB 0.005 40.807 40.800 0.004 0.000 0.918 60 D HN 0.800 nan 8.370 nan 0.000 0.503 61 E N 0.368 120.573 120.200 0.007 0.000 2.038 61 E HA -0.243 4.126 4.350 0.033 0.000 0.195 61 E C 2.011 178.615 176.600 0.007 0.000 1.000 61 E CA 1.134 57.539 56.400 0.009 0.000 0.803 61 E CB -0.017 29.688 29.700 0.008 0.000 0.750 61 E HN 0.079 nan 8.360 nan 0.000 0.448 62 Q N 0.602 120.405 119.800 0.005 0.000 1.985 62 Q HA -0.189 4.171 4.340 0.033 0.000 0.207 62 Q C 2.487 178.490 176.000 0.004 0.000 0.996 62 Q CA 1.912 57.717 55.803 0.004 0.000 0.851 62 Q CB -0.696 28.043 28.738 0.003 0.000 0.921 62 Q HN 0.311 nan 8.270 nan 0.000 0.418 63 S N 0.986 116.689 115.700 0.004 0.000 2.457 63 S HA -0.261 4.229 4.470 0.033 0.000 0.269 63 S C 1.659 176.263 174.600 0.006 0.000 1.139 63 S CA 2.163 60.366 58.200 0.005 0.000 1.176 63 S CB -0.365 62.838 63.200 0.005 0.000 1.088 63 S HN 0.446 nan 8.310 nan 0.000 0.443 64 E N 0.390 120.596 120.200 0.009 0.000 2.481 64 E HA 0.023 4.393 4.350 0.033 0.000 0.195 64 E C 1.041 177.647 176.600 0.010 0.000 1.047 64 E CA 0.392 56.799 56.400 0.011 0.000 0.867 64 E CB -0.092 29.618 29.700 0.016 0.000 0.858 64 E HN 0.614 nan 8.360 nan 0.000 0.513 65 L N -1.646 119.581 121.223 0.007 0.000 2.848 65 L HA 0.358 4.717 4.340 0.033 0.000 0.240 65 L C 0.079 176.951 176.870 0.003 0.000 1.232 65 L CA -0.334 54.509 54.840 0.005 0.000 1.031 65 L CB 0.274 42.335 42.059 0.003 0.000 1.338 65 L HN -0.230 nan 8.230 nan 0.000 0.509 66 V N 0.000 119.916 119.914 0.004 0.000 2.409 66 V HA 0.000 4.140 4.120 0.033 0.000 0.244 66 V CA 0.000 62.302 62.300 0.003 0.000 1.235 66 V CB 0.000 31.825 31.823 0.003 0.000 1.184 66 V HN 0.000 nan 8.190 nan 0.000 0.556