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 1os6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADDIVLKAKN GDVKFPHKAH QKAVPDCKKC HEKGPGKIEG FGKEMAHGKG DATA SEQUENCE CKGCHEEMKK GPTKCGECHK K 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 0.000 1 A C 0.000 177.585 177.584 0.002 0.000 0.000 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.000 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.000 2 D N 1.124 121.528 120.400 0.008 0.000 2.283 2 D HA 0.394 5.034 4.640 0.000 0.000 0.248 2 D C -0.493 175.833 176.300 0.043 0.000 1.072 2 D CA 0.110 54.124 54.000 0.023 0.000 0.929 2 D CB 0.937 41.748 40.800 0.019 0.000 1.182 2 D HN 0.460 nan 8.370 nan 0.000 0.433 3 D N 0.403 120.839 120.400 0.060 0.000 2.362 3 D HA 0.169 4.810 4.640 0.000 0.000 0.238 3 D C 0.463 176.821 176.300 0.096 0.000 1.212 3 D CA 0.144 54.203 54.000 0.099 0.000 0.902 3 D CB 0.739 41.583 40.800 0.073 0.000 1.180 3 D HN 0.317 nan 8.370 nan 0.000 0.445 4 I N -2.700 117.958 120.570 0.148 0.000 2.646 4 I HA 0.554 4.725 4.170 0.000 0.000 0.299 4 I C -0.908 175.275 176.117 0.111 0.000 1.036 4 I CA -1.007 60.353 61.300 0.099 0.000 1.074 4 I CB 1.985 40.017 38.000 0.053 0.000 1.258 4 I HN -0.099 nan 8.210 nan 0.000 0.430 5 V N 6.124 126.080 119.914 0.070 0.000 2.417 5 V HA 0.391 4.511 4.120 0.000 0.000 0.291 5 V C 0.167 176.294 176.094 0.055 0.000 1.024 5 V CA -0.589 61.753 62.300 0.069 0.000 0.861 5 V CB 1.610 33.468 31.823 0.059 0.000 0.985 5 V HN 0.539 nan 8.190 nan 0.000 0.436 6 L N 5.635 126.895 121.223 0.063 0.000 2.281 6 L HA 0.464 4.805 4.340 0.000 0.000 0.285 6 L C 0.611 177.532 176.870 0.085 0.000 1.074 6 L CA -0.606 54.275 54.840 0.068 0.000 0.817 6 L CB 0.734 42.849 42.059 0.093 0.000 1.168 6 L HN 0.473 nan 8.230 nan 0.000 0.434 7 K N 3.563 124.008 120.400 0.075 0.000 2.751 7 K HA 0.279 4.599 4.320 0.000 0.000 0.252 7 K C 0.237 176.890 176.600 0.088 0.000 1.277 7 K CA -0.209 56.124 56.287 0.075 0.000 1.226 7 K CB 0.338 32.869 32.500 0.053 0.000 1.658 7 K HN 0.659 nan 8.250 nan 0.000 0.303 8 A N 1.418 124.318 122.820 0.133 0.000 2.540 8 A HA -0.006 4.314 4.320 0.000 0.000 0.239 8 A C 1.185 178.832 177.584 0.104 0.000 1.061 8 A CA 0.165 52.294 52.037 0.153 0.000 0.758 8 A CB 0.332 19.529 19.000 0.328 0.000 0.991 8 A HN 0.467 nan 8.150 nan 0.000 0.502 9 K N 1.357 121.789 120.400 0.054 0.000 2.147 9 K HA -0.150 4.171 4.320 0.000 0.000 0.205 9 K C 1.237 177.846 176.600 0.015 0.000 1.049 9 K CA 1.556 57.860 56.287 0.029 0.000 0.936 9 K CB -0.078 32.428 32.500 0.010 0.000 0.722 9 K HN 0.904 nan 8.250 nan 0.000 0.446 10 N N 0.148 118.835 118.700 -0.022 0.000 2.467 10 N HA -0.021 4.719 4.740 0.000 0.000 0.184 10 N C 0.318 175.822 175.510 -0.011 0.000 1.106 10 N CA 0.804 53.816 53.050 -0.064 0.000 0.892 10 N CB 0.694 39.064 38.487 -0.196 0.000 0.969 10 N HN 0.112 nan 8.380 nan 0.000 0.454 11 G N 0.122 108.978 108.800 0.094 0.000 2.226 11 G HA2 0.017 3.977 3.960 0.000 0.000 0.257 11 G HA3 0.017 3.977 3.960 0.000 0.000 0.257 11 G C -1.946 173.107 174.900 0.256 0.000 1.732 11 G CA -0.910 44.289 45.100 0.165 0.000 0.914 11 G HN -0.008 nan 8.290 nan 0.000 0.742 12 D N -0.115 120.376 120.400 0.152 0.000 2.506 12 D HA 0.274 4.914 4.640 0.000 0.000 0.234 12 D C 0.504 176.869 176.300 0.107 0.000 1.143 12 D CA 0.574 54.647 54.000 0.122 0.000 0.871 12 D CB 1.657 42.506 40.800 0.082 0.000 1.190 12 D HN 0.276 nan 8.370 nan 0.000 0.459 13 V N 3.611 123.568 119.914 0.071 0.000 2.350 13 V HA 0.159 4.279 4.120 0.000 0.000 0.285 13 V C 0.458 176.594 176.094 0.071 0.000 1.014 13 V CA -0.820 61.489 62.300 0.015 0.000 0.831 13 V CB 1.170 32.956 31.823 -0.060 0.000 1.000 13 V HN 0.313 nan 8.190 nan 0.000 0.433 14 K N 3.909 124.354 120.400 0.075 0.000 2.295 14 K HA 0.384 4.704 4.320 0.000 0.000 0.270 14 K C -0.753 175.950 176.600 0.171 0.000 1.011 14 K CA -0.167 56.181 56.287 0.101 0.000 0.953 14 K CB 0.911 33.450 32.500 0.064 0.000 0.956 14 K HN 0.539 nan 8.250 nan 0.000 0.477 15 F N 5.211 125.182 119.950 0.034 0.000 2.366 15 F HA 0.308 4.835 4.527 0.001 0.000 0.366 15 F C -2.369 173.490 175.800 0.098 0.000 1.096 15 F CA -2.825 55.201 58.000 0.044 0.000 1.060 15 F CB 1.135 40.107 39.000 -0.046 0.000 1.282 15 F HN 0.296 nan 8.300 nan 0.000 0.450 16 P HA 0.123 nan 4.420 nan 0.000 0.288 16 P C 0.340 177.395 177.300 -0.408 0.000 1.363 16 P CA 0.136 63.061 63.100 -0.292 0.000 0.837 16 P CB 0.666 32.275 31.700 -0.152 0.000 0.981 17 H N 4.501 123.354 119.070 -0.362 0.000 2.357 17 H HA -0.113 4.443 4.556 0.000 0.000 0.301 17 H C 1.680 176.978 175.328 -0.049 0.000 1.082 17 H CA 1.631 57.566 56.048 -0.188 0.000 1.342 17 H CB 0.361 30.151 29.762 0.046 0.000 1.389 17 H HN 0.329 nan 8.280 nan 0.000 0.511 18 K N 0.486 120.839 120.400 -0.078 0.000 2.063 18 K HA -0.115 4.205 4.320 0.000 0.000 0.208 18 K C 2.257 178.753 176.600 -0.174 0.000 1.048 18 K CA 1.148 57.375 56.287 -0.101 0.000 0.928 18 K CB -0.139 32.342 32.500 -0.032 0.000 0.713 18 K HN 0.258 nan 8.250 nan 0.000 0.442 19 A N 0.416 123.112 122.820 -0.206 0.000 1.972 19 A HA -0.159 4.161 4.320 0.000 0.000 0.219 19 A C 1.611 178.979 177.584 -0.360 0.000 1.169 19 A CA 1.565 53.437 52.037 -0.276 0.000 0.635 19 A CB -0.688 18.117 19.000 -0.325 0.000 0.810 19 A HN 0.478 nan 8.150 nan 0.000 0.446 20 H N -1.341 117.571 119.070 -0.264 0.000 2.363 20 H HA -0.053 4.503 4.556 0.000 0.000 0.301 20 H C 2.213 177.424 175.328 -0.195 0.000 1.074 20 H CA 1.608 57.541 56.048 -0.191 0.000 1.354 20 H CB -0.083 29.591 29.762 -0.146 0.000 1.397 20 H HN 0.626 nan 8.280 nan 0.000 0.516 21 Q N 0.944 120.599 119.800 -0.242 0.000 2.096 21 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 21 Q C 2.179 178.137 176.000 -0.070 0.000 0.982 21 Q CA 1.745 57.452 55.803 -0.159 0.000 0.850 21 Q CB 0.109 28.722 28.738 -0.207 0.000 0.901 21 Q HN 0.320 nan 8.270 nan 0.000 0.422 22 K N -0.989 119.355 120.400 -0.094 0.000 2.062 22 K HA -0.045 4.276 4.320 0.000 0.000 0.205 22 K C 1.635 178.201 176.600 -0.057 0.000 1.051 22 K CA 1.078 57.326 56.287 -0.065 0.000 0.941 22 K CB -0.045 32.408 32.500 -0.079 0.000 0.719 22 K HN 0.245 nan 8.250 nan 0.000 0.440 23 A N 0.395 123.167 122.820 -0.080 0.000 2.178 23 A HA 0.122 4.442 4.320 0.000 0.000 0.211 23 A C 0.525 178.101 177.584 -0.014 0.000 1.157 23 A CA 0.191 52.191 52.037 -0.061 0.000 0.780 23 A CB 0.597 19.532 19.000 -0.108 0.000 0.828 23 A HN 0.083 nan 8.150 nan 0.000 0.476 24 V N 1.549 121.469 119.914 0.011 0.000 2.320 24 V HA 0.186 4.306 4.120 0.000 0.000 0.257 24 V C -1.866 174.256 176.094 0.047 0.000 0.996 24 V CA -0.743 61.586 62.300 0.049 0.000 0.928 24 V CB 0.901 32.785 31.823 0.102 0.000 1.169 24 V HN 0.300 nan 8.190 nan 0.000 0.475 25 P HA -0.081 nan 4.420 nan 0.000 0.228 25 P C 0.447 177.776 177.300 0.048 0.000 1.151 25 P CA 0.717 63.839 63.100 0.037 0.000 0.770 25 P CB 0.362 32.076 31.700 0.024 0.000 0.786 26 D N 0.003 120.432 120.400 0.048 0.000 2.545 26 D HA 0.022 4.662 4.640 0.000 0.000 0.227 26 D C 0.836 177.176 176.300 0.066 0.000 1.150 26 D CA -0.267 53.764 54.000 0.050 0.000 1.046 26 D CB -0.717 40.107 40.800 0.041 0.000 1.098 26 D HN 0.035 nan 8.370 nan 0.000 0.502 27 C N 2.439 121.793 119.300 0.090 0.000 2.419 27 C HA -0.083 4.377 4.460 0.000 0.000 0.281 27 C C 2.149 177.209 174.990 0.117 0.000 1.336 27 C CA 0.225 59.329 59.018 0.143 0.000 1.770 27 C CB -0.459 27.407 27.740 0.211 0.000 1.929 27 C HN 0.572 nan 8.230 nan 0.000 0.509 28 K N 0.836 121.288 120.400 0.087 0.000 2.555 28 K HA -0.049 4.271 4.320 0.000 0.000 0.193 28 K C 1.813 178.430 176.600 0.030 0.000 1.032 28 K CA 0.403 56.730 56.287 0.067 0.000 1.004 28 K CB 0.000 32.533 32.500 0.054 0.000 0.804 28 K HN 0.405 nan 8.250 nan 0.000 0.496 29 K N -0.088 120.325 120.400 0.022 0.000 2.209 29 K HA -0.091 4.230 4.320 0.000 0.000 0.204 29 K C 1.631 178.207 176.600 -0.041 0.000 1.048 29 K CA 1.044 57.332 56.287 0.003 0.000 0.940 29 K CB -0.005 32.506 32.500 0.017 0.000 0.729 29 K HN 0.218 nan 8.250 nan 0.000 0.451 30 C N -1.279 117.959 119.300 -0.104 0.000 3.294 30 C HA 0.226 4.686 4.460 0.000 0.000 0.441 30 C C 0.812 175.656 174.990 -0.243 0.000 1.364 30 C CA -0.502 58.379 59.018 -0.228 0.000 2.059 30 C CB -0.013 27.488 27.740 -0.397 0.000 2.925 30 C HN 0.321 nan 8.230 nan 0.000 0.633 31 H N 1.096 120.179 119.070 0.023 0.000 2.496 31 H HA 0.274 4.830 4.556 0.000 0.000 0.342 31 H C 0.370 175.704 175.328 0.011 0.000 1.170 31 H CA 0.177 56.234 56.048 0.016 0.000 1.274 31 H CB 0.379 30.162 29.762 0.035 0.000 1.538 31 H HN 0.297 nan 8.280 nan 0.000 0.542 32 E N -0.200 120.093 120.200 0.155 0.000 2.722 32 E HA -0.177 4.173 4.350 0.000 0.000 0.265 32 E C -0.342 176.287 176.600 0.050 0.000 1.081 32 E CA 0.404 56.850 56.400 0.077 0.000 0.781 32 E CB -0.427 29.313 29.700 0.066 0.000 1.372 32 E HN 0.374 nan 8.360 nan 0.000 0.423 33 K N 0.470 120.895 120.400 0.042 0.000 2.319 33 K HA 0.232 4.552 4.320 0.000 0.000 0.265 33 K C 0.938 177.549 176.600 0.018 0.000 1.000 33 K CA 0.608 56.908 56.287 0.021 0.000 0.943 33 K CB 0.621 33.125 32.500 0.007 0.000 0.950 33 K HN 0.172 nan 8.250 nan 0.000 0.485 34 G N 2.151 110.959 108.800 0.013 0.000 2.570 34 G HA2 0.189 4.149 3.960 0.000 0.000 0.276 34 G HA3 0.189 4.149 3.960 0.000 0.000 0.276 34 G C -2.094 172.811 174.900 0.008 0.000 1.346 34 G CA -0.690 44.416 45.100 0.010 0.000 1.034 34 G HN 0.372 nan 8.290 nan 0.000 0.512 35 P HA 0.296 nan 4.420 nan 0.000 0.272 35 P C 0.580 177.883 177.300 0.004 0.000 1.223 35 P CA 0.941 64.043 63.100 0.004 0.000 0.784 35 P CB 1.205 32.906 31.700 0.003 0.000 0.923 36 G N 1.614 110.417 108.800 0.004 0.000 2.211 36 G HA2 -0.189 3.772 3.960 0.000 0.000 0.201 36 G HA3 -0.189 3.772 3.960 0.000 0.000 0.201 36 G C 1.088 175.995 174.900 0.012 0.000 0.997 36 G CA -0.215 44.889 45.100 0.006 0.000 0.652 36 G HN 0.478 nan 8.290 nan 0.000 0.500 37 K N 0.278 120.684 120.400 0.010 0.000 2.296 37 K HA 0.289 4.609 4.320 0.000 0.000 0.200 37 K C 2.412 179.026 176.600 0.023 0.000 1.048 37 K CA 0.846 57.144 56.287 0.018 0.000 0.966 37 K CB -0.035 32.466 32.500 0.001 0.000 0.754 37 K HN 0.564 nan 8.250 nan 0.000 0.466 38 I N 0.847 121.419 120.570 0.003 0.000 2.233 38 I HA -0.221 3.949 4.170 0.000 0.000 0.243 38 I C 1.917 178.050 176.117 0.027 0.000 1.093 38 I CA 1.254 62.551 61.300 -0.005 0.000 1.380 38 I CB -0.155 37.833 38.000 -0.020 0.000 1.067 38 I HN 0.153 nan 8.210 nan 0.000 0.413 39 E N 0.790 121.004 120.200 0.022 0.000 2.152 39 E HA -0.112 4.238 4.350 0.000 0.000 0.192 39 E C 2.258 178.879 176.600 0.035 0.000 0.983 39 E CA 0.994 57.408 56.400 0.024 0.000 0.818 39 E CB -0.238 29.469 29.700 0.011 0.000 0.758 39 E HN 0.556 nan 8.360 nan 0.000 0.467 40 G N 0.871 109.696 108.800 0.041 0.000 2.443 40 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 40 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 40 G C 0.389 175.316 174.900 0.045 0.000 1.131 40 G CA -0.237 44.882 45.100 0.032 0.000 0.775 40 G HN 0.104 nan 8.290 nan 0.000 0.547 41 F N 1.421 121.335 119.950 -0.060 0.000 2.496 41 F HA 0.482 5.009 4.527 0.000 0.000 0.344 41 F C 0.806 176.565 175.800 -0.067 0.000 1.155 41 F CA 1.019 58.975 58.000 -0.073 0.000 1.302 41 F CB 1.128 40.073 39.000 -0.093 0.000 1.159 41 F HN 0.252 nan 8.300 nan 0.000 0.595 42 G N 4.165 112.523 108.800 -0.735 0.000 2.348 42 G HA2 0.066 4.026 3.960 0.000 0.000 0.296 42 G HA3 0.066 4.026 3.960 0.000 0.000 0.296 42 G C -0.328 174.202 174.900 -0.617 0.000 1.258 42 G CA -0.194 44.640 45.100 -0.443 0.000 0.868 42 G HN 0.711 nan 8.290 nan 0.000 0.488 43 K N -0.262 119.907 120.400 -0.385 0.000 2.026 43 K HA 0.002 4.323 4.320 0.000 0.000 0.208 43 K C 2.581 178.904 176.600 -0.462 0.000 1.048 43 K CA 2.495 58.511 56.287 -0.452 0.000 0.929 43 K CB -0.497 31.798 32.500 -0.343 0.000 0.713 43 K HN 0.625 nan 8.250 nan 0.000 0.439 44 E N 1.305 121.321 120.200 -0.306 0.000 2.070 44 E HA -0.234 4.117 4.350 0.000 0.000 0.197 44 E C 1.866 178.335 176.600 -0.219 0.000 1.004 44 E CA 1.935 58.213 56.400 -0.203 0.000 0.805 44 E CB -0.657 28.957 29.700 -0.144 0.000 0.744 44 E HN 0.293 nan 8.360 nan 0.000 0.451 45 M N -0.039 119.354 119.600 -0.344 0.000 2.117 45 M HA 0.067 4.547 4.480 0.000 0.000 0.262 45 M C 2.758 178.865 176.300 -0.322 0.000 1.065 45 M CA 1.623 56.721 55.300 -0.337 0.000 1.114 45 M CB -1.050 31.277 32.600 -0.456 0.000 1.361 45 M HN 0.496 nan 8.290 nan 0.000 0.408 46 A N -0.850 121.658 122.820 -0.520 0.000 1.930 46 A HA -0.167 4.153 4.320 0.000 0.000 0.217 46 A C 1.836 179.455 177.584 0.057 0.000 1.175 46 A CA 1.401 53.311 52.037 -0.211 0.000 0.627 46 A CB -1.145 17.742 19.000 -0.189 0.000 0.815 46 A HN 0.636 nan 8.150 nan 0.000 0.443 47 H N -1.335 117.679 119.070 -0.093 0.000 2.548 47 H HA 0.155 4.712 4.556 0.000 0.000 0.268 47 H C 1.577 176.881 175.328 -0.040 0.000 0.975 47 H CA -0.346 55.680 56.048 -0.036 0.000 1.195 47 H CB 0.306 30.056 29.762 -0.020 0.000 1.397 47 H HN 0.540 nan 8.280 nan 0.000 0.572 48 G N 0.721 109.551 108.800 0.049 0.000 3.019 48 G HA2 0.031 3.991 3.960 0.000 0.000 0.152 48 G HA3 0.031 3.991 3.960 0.000 0.000 0.152 48 G C 0.798 175.694 174.900 -0.006 0.000 1.320 48 G CA -0.437 44.668 45.100 0.008 0.000 1.013 48 G HN 0.230 nan 8.290 nan 0.000 0.593 49 K N -0.413 119.980 120.400 -0.011 0.000 2.515 49 K HA 0.115 4.435 4.320 0.000 0.000 0.196 49 K C 1.910 178.511 176.600 0.001 0.000 1.038 49 K CA 1.222 57.505 56.287 -0.006 0.000 0.967 49 K CB -0.198 32.301 32.500 -0.001 0.000 0.780 49 K HN 0.370 nan 8.250 nan 0.000 0.483 50 G N 0.333 109.145 108.800 0.020 0.000 2.422 50 G HA2 -0.146 3.815 3.960 0.000 0.000 0.218 50 G HA3 -0.146 3.815 3.960 0.000 0.000 0.218 50 G C 1.005 175.963 174.900 0.097 0.000 1.140 50 G CA 1.000 46.173 45.100 0.123 0.000 0.775 50 G HN 0.470 nan 8.290 nan 0.000 0.545 51 C N -1.818 117.490 119.300 0.012 0.000 3.217 51 C HA 0.355 4.816 4.460 0.000 0.000 0.220 51 C C 2.199 176.978 174.990 -0.352 0.000 2.519 51 C CA 0.358 59.299 59.018 -0.128 0.000 1.255 51 C CB -0.076 27.677 27.740 0.023 0.000 1.291 51 C HN 0.369 nan 8.230 nan 0.000 0.714 52 K N 1.300 121.618 120.400 -0.137 0.000 2.063 52 K HA -0.116 4.204 4.320 0.000 0.000 0.208 52 K C 1.822 178.400 176.600 -0.037 0.000 1.048 52 K CA 2.135 58.384 56.287 -0.064 0.000 0.928 52 K CB -0.682 31.836 32.500 0.030 0.000 0.713 52 K HN 0.548 nan 8.250 nan 0.000 0.442 53 G N 0.681 109.464 108.800 -0.028 0.000 2.422 53 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 53 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 53 G C 1.727 176.631 174.900 0.007 0.000 1.146 53 G CA 0.927 46.027 45.100 0.001 0.000 0.769 53 G HN 0.525 nan 8.290 nan 0.000 0.547 54 C N 0.323 119.604 119.300 -0.033 0.000 2.453 54 C HA 0.005 4.465 4.460 0.000 0.000 0.277 54 C C 2.566 177.628 174.990 0.121 0.000 1.262 54 C CA 1.350 60.383 59.018 0.025 0.000 1.718 54 C CB -1.334 26.415 27.740 0.014 0.000 2.031 54 C HN 0.664 nan 8.230 nan 0.000 0.480 55 H N 0.200 119.315 119.070 0.076 0.000 2.357 55 H HA -0.180 4.376 4.556 0.001 0.000 0.296 55 H C 2.213 177.562 175.328 0.036 0.000 1.108 55 H CA 2.075 58.158 56.048 0.058 0.000 1.273 55 H CB -0.095 29.705 29.762 0.063 0.000 1.367 55 H HN 0.662 nan 8.280 nan 0.000 0.498 56 E N 0.420 120.714 120.200 0.156 0.000 2.072 56 E HA -0.135 4.215 4.350 0.000 0.000 0.191 56 E C 2.220 178.859 176.600 0.066 0.000 0.985 56 E CA 0.621 57.074 56.400 0.088 0.000 0.801 56 E CB 0.147 29.882 29.700 0.059 0.000 0.750 56 E HN 0.438 nan 8.360 nan 0.000 0.452 57 E N 0.400 120.638 120.200 0.062 0.000 2.072 57 E HA -0.112 4.239 4.350 0.000 0.000 0.191 57 E C 1.929 178.559 176.600 0.050 0.000 0.985 57 E CA 1.034 57.463 56.400 0.048 0.000 0.801 57 E CB -0.046 29.679 29.700 0.042 0.000 0.750 57 E HN 0.351 nan 8.360 nan 0.000 0.452 58 M N -0.131 119.510 119.600 0.068 0.000 2.595 58 M HA 0.018 4.498 4.480 0.000 0.000 0.248 58 M C 0.089 176.414 176.300 0.042 0.000 1.119 58 M CA 0.382 55.717 55.300 0.058 0.000 1.079 58 M CB 0.062 32.709 32.600 0.077 0.000 1.472 58 M HN -0.113 nan 8.290 nan 0.000 0.501 59 K N 1.158 121.585 120.400 0.045 0.000 3.129 59 K HA -0.184 4.136 4.320 0.000 0.000 0.273 59 K C -0.232 176.373 176.600 0.008 0.000 1.123 59 K CA 0.789 57.092 56.287 0.026 0.000 0.800 59 K CB -1.446 31.063 32.500 0.015 0.000 1.238 59 K HN 0.362 nan 8.250 nan 0.000 0.492 60 K N -0.502 119.903 120.400 0.009 0.000 2.569 60 K HA 0.505 4.825 4.320 0.000 0.000 0.259 60 K C -0.843 175.676 176.600 -0.134 0.000 0.932 60 K CA -0.007 56.250 56.287 -0.050 0.000 0.833 60 K CB 1.815 34.283 32.500 -0.053 0.000 1.340 60 K HN 0.313 nan 8.250 nan 0.000 0.429 61 G N 3.081 111.726 108.800 -0.258 0.000 2.484 61 G HA2 -0.009 3.951 3.960 0.000 0.000 0.685 61 G HA3 -0.009 3.951 3.960 0.000 0.000 0.685 61 G C -3.182 171.456 174.900 -0.436 0.000 1.294 61 G CA -1.065 43.634 45.100 -0.669 0.000 0.879 61 G HN 0.377 nan 8.290 nan 0.000 0.646 62 P HA 0.284 nan 4.420 nan 0.000 0.271 62 P C 0.656 178.035 177.300 0.133 0.000 1.216 62 P CA 0.644 63.715 63.100 -0.048 0.000 0.771 62 P CB 1.219 32.923 31.700 0.007 0.000 0.864 63 T N -1.605 113.001 114.554 0.086 0.000 3.087 63 T HA 0.187 4.537 4.350 0.000 0.000 0.283 63 T C 0.468 175.196 174.700 0.047 0.000 0.956 63 T CA -0.256 61.899 62.100 0.093 0.000 0.894 63 T CB 0.196 69.107 68.868 0.071 0.000 1.160 63 T HN 0.147 nan 8.240 nan 0.000 0.532 64 K N 0.732 121.158 120.400 0.044 0.000 2.156 64 K HA 0.504 4.824 4.320 0.000 0.000 0.250 64 K C 0.961 177.597 176.600 0.059 0.000 0.955 64 K CA -0.592 55.715 56.287 0.034 0.000 0.855 64 K CB 1.250 33.765 32.500 0.026 0.000 1.101 64 K HN 0.055 nan 8.250 nan 0.000 0.434 65 C N 0.620 119.955 119.300 0.059 0.000 2.393 65 C HA -0.123 4.337 4.460 0.000 0.000 0.276 65 C C 2.367 177.460 174.990 0.171 0.000 1.215 65 C CA 1.375 60.468 59.018 0.126 0.000 1.743 65 C CB -1.170 26.610 27.740 0.066 0.000 2.044 65 C HN 0.995 nan 8.230 nan 0.000 0.464 66 G N -0.102 108.760 108.800 0.104 0.000 2.776 66 G HA2 -0.054 3.906 3.960 0.000 0.000 0.209 66 G HA3 -0.054 3.906 3.960 0.000 0.000 0.209 66 G C 1.452 176.401 174.900 0.081 0.000 1.145 66 G CA 0.220 45.379 45.100 0.099 0.000 0.791 66 G HN 0.735 nan 8.290 nan 0.000 0.530 67 E N -0.701 119.541 120.200 0.069 0.000 2.230 67 E HA -0.014 4.336 4.350 0.000 0.000 0.192 67 E C 2.082 178.711 176.600 0.050 0.000 0.987 67 E CA 0.439 56.867 56.400 0.048 0.000 0.841 67 E CB 0.056 29.776 29.700 0.033 0.000 0.783 67 E HN 0.439 nan 8.360 nan 0.000 0.481 68 C N 0.116 119.449 119.300 0.054 0.000 2.524 68 C HA 0.090 4.550 4.460 0.000 0.000 0.284 68 C C 1.055 176.000 174.990 -0.075 0.000 1.346 68 C CA -0.199 58.808 59.018 -0.018 0.000 1.739 68 C CB -0.382 27.301 27.740 -0.094 0.000 2.119 68 C HN 0.350 nan 8.230 nan 0.000 0.501 69 H N 1.380 120.502 119.070 0.087 0.000 2.517 69 H HA 0.426 4.982 4.556 -0.000 0.000 0.317 69 H C -0.352 175.011 175.328 0.058 0.000 1.080 69 H CA 0.480 56.575 56.048 0.078 0.000 1.301 69 H CB 0.770 30.578 29.762 0.077 0.000 1.425 69 H HN 0.347 nan 8.280 nan 0.000 0.471 70 K N 3.644 124.139 120.400 0.159 0.000 2.615 70 K HA 0.229 4.549 4.320 0.000 0.000 0.249 70 K C -0.536 176.116 176.600 0.087 0.000 0.977 70 K CA -0.646 55.703 56.287 0.102 0.000 0.833 70 K CB 1.737 34.279 32.500 0.070 0.000 1.208 70 K HN 0.444 nan 8.250 nan 0.000 0.443 71 K N 0.000 120.444 120.400 0.073 0.000 0.000 71 K HA 0.000 4.320 4.320 0.000 0.000 0.000 71 K CA 0.000 56.322 56.287 0.059 0.000 0.000 71 K CB 0.000 32.527 32.500 0.044 0.000 0.000 71 K HN 0.000 nan 8.250 nan 0.000 0.000