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 3a0b_1_H DATA FIRST_RESID 2 DATA SEQUENCE ARRTWLGDIL RPLNSEYGKV APGWGTTPLM AVFMGLFLVF LLIILEIYNS DATA SEQUENCE TLILDGVNVS WKAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.003 19.000 0.006 0.000 0.831 3 R N 1.717 122.222 120.500 0.009 0.000 2.368 3 R HA 0.596 4.937 4.340 0.001 0.000 0.302 3 R C 0.479 176.790 176.300 0.019 0.000 1.002 3 R CA -0.672 55.436 56.100 0.013 0.000 0.929 3 R CB 0.724 31.032 30.300 0.012 0.000 1.073 3 R HN 0.840 nan 8.270 nan 0.000 0.464 4 R N 1.361 121.875 120.500 0.024 0.000 2.774 4 R HA 0.269 4.609 4.340 0.001 0.000 0.269 4 R C -0.618 175.711 176.300 0.048 0.000 1.068 4 R CA -0.256 55.865 56.100 0.034 0.000 1.180 4 R CB 0.536 30.855 30.300 0.032 0.000 1.077 4 R HN 0.632 nan 8.270 nan 0.000 0.513 5 T N 0.347 114.943 114.554 0.071 0.000 3.393 5 T HA 0.123 4.474 4.350 0.001 0.000 0.359 5 T C -0.368 174.437 174.700 0.176 0.000 1.380 5 T CA -0.828 61.332 62.100 0.101 0.000 1.132 5 T CB 0.228 69.132 68.868 0.059 0.000 1.284 5 T HN 0.654 nan 8.240 nan 0.000 0.477 6 W N 5.425 126.722 121.300 -0.005 0.000 2.194 6 W HA -0.120 4.540 4.660 0.000 0.000 0.323 6 W C 1.936 178.451 176.519 -0.006 0.000 1.222 6 W CA 1.852 59.194 57.345 -0.005 0.000 1.136 6 W CB -1.132 28.326 29.460 -0.004 0.000 1.162 6 W HN 0.785 nan 8.180 nan 0.000 0.466 7 L N 1.170 122.315 121.223 -0.131 0.000 2.103 7 L HA -0.204 4.136 4.340 0.001 0.000 0.215 7 L C 2.343 179.175 176.870 -0.063 0.000 1.080 7 L CA 2.519 57.182 54.840 -0.294 0.000 0.764 7 L CB -1.307 40.531 42.059 -0.369 0.000 0.890 7 L HN 0.278 nan 8.230 nan 0.000 0.435 8 G N -0.704 108.097 108.800 0.002 0.000 2.459 8 G HA2 -0.329 3.631 3.960 0.001 0.000 0.217 8 G HA3 -0.329 3.631 3.960 0.001 0.000 0.217 8 G C 0.959 175.879 174.900 0.034 0.000 1.183 8 G CA 1.052 46.160 45.100 0.014 0.000 0.776 8 G HN 0.452 nan 8.290 nan 0.000 0.552 9 D N 0.732 121.175 120.400 0.073 0.000 2.158 9 D HA -0.119 4.522 4.640 0.001 0.000 0.197 9 D C 2.270 178.605 176.300 0.058 0.000 0.995 9 D CA 0.810 54.851 54.000 0.068 0.000 0.846 9 D CB -0.223 40.632 40.800 0.092 0.000 0.941 9 D HN 0.493 nan 8.370 nan 0.000 0.456 10 I N -0.313 120.300 120.570 0.070 0.000 3.444 10 I HA -0.055 4.115 4.170 0.001 0.000 0.287 10 I C 1.182 177.306 176.117 0.010 0.000 1.302 10 I CA 0.067 61.396 61.300 0.048 0.000 1.368 10 I CB 0.045 38.081 38.000 0.061 0.000 1.048 10 I HN -0.014 nan 8.210 nan 0.000 0.487 11 L N -0.051 121.172 121.223 0.001 0.000 2.276 11 L HA 0.250 4.590 4.340 0.001 0.000 0.194 11 L C 1.495 178.360 176.870 -0.008 0.000 1.099 11 L CA 0.979 55.810 54.840 -0.015 0.000 0.800 11 L CB -0.443 41.600 42.059 -0.027 0.000 0.994 11 L HN 0.111 nan 8.230 nan 0.000 0.475 12 R N 1.024 121.522 120.500 -0.004 0.000 2.774 12 R HA 0.038 4.379 4.340 0.001 0.000 0.269 12 R C -1.401 174.903 176.300 0.006 0.000 1.068 12 R CA -0.835 55.263 56.100 -0.002 0.000 1.180 12 R CB 0.286 30.586 30.300 -0.000 0.000 1.077 12 R HN 0.029 nan 8.270 nan 0.000 0.513 13 P HA -0.151 nan 4.420 nan 0.000 0.219 13 P C 1.149 178.450 177.300 0.003 0.000 1.146 13 P CA 1.009 64.114 63.100 0.008 0.000 0.808 13 P CB 0.085 31.792 31.700 0.011 0.000 0.779 14 L N 0.633 121.855 121.223 -0.002 0.000 2.198 14 L HA -0.219 4.122 4.340 0.001 0.000 0.218 14 L C 2.408 179.270 176.870 -0.013 0.000 1.084 14 L CA 2.081 56.916 54.840 -0.008 0.000 0.779 14 L CB -1.919 40.132 42.059 -0.014 0.000 0.890 14 L HN 0.185 nan 8.230 nan 0.000 0.439 15 N N -1.911 116.778 118.700 -0.018 0.000 2.409 15 N HA -0.112 4.629 4.740 0.001 0.000 0.174 15 N C 2.057 177.551 175.510 -0.027 0.000 1.037 15 N CA 0.636 53.666 53.050 -0.034 0.000 0.898 15 N CB 0.222 38.681 38.487 -0.046 0.000 1.010 15 N HN 0.275 nan 8.380 nan 0.000 0.445 16 S N 1.010 116.709 115.700 -0.002 0.000 2.353 16 S HA -0.139 4.332 4.470 0.001 0.000 0.222 16 S C 0.956 175.595 174.600 0.065 0.000 1.035 16 S CA 0.980 59.194 58.200 0.024 0.000 1.025 16 S CB -0.421 62.794 63.200 0.025 0.000 0.902 16 S HN 0.298 nan 8.310 nan 0.000 0.440 17 E N 1.626 121.861 120.200 0.057 0.000 3.460 17 E HA -0.066 4.284 4.350 0.001 0.000 0.298 17 E C 0.463 177.145 176.600 0.137 0.000 1.314 17 E CA -0.170 56.277 56.400 0.077 0.000 1.393 17 E CB -0.479 29.249 29.700 0.047 0.000 1.127 17 E HN 0.691 nan 8.360 nan 0.000 0.461 18 Y N 0.538 120.837 120.300 -0.002 0.000 1.816 18 Y HA -0.240 4.311 4.550 0.001 0.000 0.136 18 Y C 1.807 177.706 175.900 -0.001 0.000 0.740 18 Y CA 0.814 58.913 58.100 -0.002 0.000 0.630 18 Y CB -0.161 38.299 38.460 -0.001 0.000 0.739 18 Y HN 0.297 nan 8.280 nan 0.000 0.706 19 G N 1.612 110.370 108.800 -0.070 0.000 3.100 19 G HA2 -0.107 3.853 3.960 0.001 0.000 0.246 19 G HA3 -0.107 3.853 3.960 0.001 0.000 0.246 19 G C -0.062 174.810 174.900 -0.047 0.000 0.898 19 G CA 0.030 45.014 45.100 -0.192 0.000 1.934 19 G HN 0.488 nan 8.290 nan 0.000 0.600 20 K N 0.227 120.645 120.400 0.031 0.000 3.245 20 K HA 0.241 4.561 4.320 0.001 0.000 0.285 20 K C 0.288 176.895 176.600 0.013 0.000 1.156 20 K CA -0.624 55.678 56.287 0.024 0.000 1.162 20 K CB -0.020 32.505 32.500 0.041 0.000 1.365 20 K HN 0.097 nan 8.250 nan 0.000 0.316 21 V N 0.760 120.672 119.914 -0.003 0.000 3.566 21 V HA 0.240 4.361 4.120 0.001 0.000 0.301 21 V C 0.790 176.887 176.094 0.005 0.000 1.105 21 V CA -0.082 62.218 62.300 0.001 0.000 1.142 21 V CB 0.822 32.639 31.823 -0.009 0.000 1.107 21 V HN 0.720 nan 8.190 nan 0.000 0.481 22 A N 1.462 124.290 122.820 0.012 0.000 2.486 22 A HA 0.837 5.157 4.320 0.001 0.000 0.289 22 A C -2.610 174.978 177.584 0.007 0.000 1.176 22 A CA -1.578 50.464 52.037 0.009 0.000 0.757 22 A CB 1.018 20.026 19.000 0.013 0.000 1.337 22 A HN 0.739 nan 8.150 nan 0.000 0.423 23 P HA 0.330 nan 4.420 nan 0.000 0.264 23 P C 0.802 178.081 177.300 -0.034 0.000 1.236 23 P CA 1.563 64.648 63.100 -0.024 0.000 0.811 23 P CB -0.250 31.427 31.700 -0.038 0.000 0.840 24 G N 4.539 113.328 108.800 -0.017 0.000 2.622 24 G HA2 -0.278 3.683 3.960 0.001 0.000 0.272 24 G HA3 -0.278 3.683 3.960 0.001 0.000 0.272 24 G C 0.735 175.686 174.900 0.085 0.000 1.308 24 G CA 0.127 45.219 45.100 -0.013 0.000 0.919 24 G HN 0.554 nan 8.290 nan 0.000 0.565 25 W N 0.860 122.160 121.300 -0.000 0.000 2.699 25 W HA 0.232 4.893 4.660 0.001 0.000 0.249 25 W C 2.040 178.561 176.519 0.002 0.000 1.280 25 W CA 0.843 58.188 57.345 0.001 0.000 1.345 25 W CB -2.021 27.441 29.460 0.003 0.000 1.128 25 W HN 1.711 nan 8.180 nan 0.000 0.642 26 G N 1.874 110.655 108.800 -0.031 0.000 3.344 26 G HA2 -0.541 3.420 3.960 0.001 0.000 0.377 26 G HA3 -0.541 3.420 3.960 0.001 0.000 0.377 26 G C 1.298 176.209 174.900 0.018 0.000 1.996 26 G CA 3.283 48.347 45.100 -0.059 0.000 2.245 26 G HN 0.388 nan 8.290 nan 0.000 0.971 27 T N 0.140 114.731 114.554 0.062 0.000 3.129 27 T HA 0.233 4.584 4.350 0.001 0.000 0.251 27 T C 2.302 177.067 174.700 0.108 0.000 1.117 27 T CA 1.658 63.799 62.100 0.067 0.000 1.034 27 T CB -0.479 68.413 68.868 0.041 0.000 0.968 27 T HN 0.408 nan 8.240 nan 0.000 0.526 28 T N 3.169 117.827 114.554 0.173 0.000 2.580 28 T HA -0.088 4.262 4.350 0.001 0.000 0.265 28 T C -0.536 174.267 174.700 0.171 0.000 1.063 28 T CA 1.823 64.037 62.100 0.190 0.000 1.170 28 T CB -1.216 67.830 68.868 0.296 0.000 0.863 28 T HN 0.468 nan 8.240 nan 0.000 0.418 29 P HA -0.128 nan 4.420 nan 0.000 0.218 29 P C 1.724 179.104 177.300 0.134 0.000 1.154 29 P CA 1.069 64.265 63.100 0.161 0.000 0.872 29 P CB -0.246 31.548 31.700 0.157 0.000 0.790 30 L N -1.333 119.969 121.223 0.132 0.000 2.191 30 L HA -0.087 4.254 4.340 0.001 0.000 0.212 30 L C 2.626 179.639 176.870 0.237 0.000 1.103 30 L CA 1.598 56.537 54.840 0.166 0.000 0.769 30 L CB -1.199 40.945 42.059 0.141 0.000 0.908 30 L HN -0.101 nan 8.230 nan 0.000 0.438 31 M N -0.648 119.051 119.600 0.165 0.000 2.074 31 M HA -0.103 4.378 4.480 0.001 0.000 0.258 31 M C 2.033 178.436 176.300 0.172 0.000 1.083 31 M CA 2.006 57.394 55.300 0.146 0.000 1.128 31 M CB -0.337 32.308 32.600 0.074 0.000 1.301 31 M HN 0.274 nan 8.290 nan 0.000 0.417 32 A N -0.366 122.526 122.820 0.122 0.000 2.272 32 A HA -0.063 4.257 4.320 0.001 0.000 0.213 32 A C 1.883 179.530 177.584 0.105 0.000 1.183 32 A CA 1.238 53.336 52.037 0.101 0.000 0.719 32 A CB -0.928 18.115 19.000 0.072 0.000 0.771 32 A HN 0.485 nan 8.150 nan 0.000 0.484 33 V N -2.350 117.638 119.914 0.123 0.000 3.471 33 V HA 0.084 4.205 4.120 0.001 0.000 0.258 33 V C 1.667 177.752 176.094 -0.016 0.000 1.192 33 V CA 0.847 63.175 62.300 0.047 0.000 1.116 33 V CB -0.441 31.395 31.823 0.021 0.000 0.792 33 V HN 0.598 nan 8.190 nan 0.000 0.459 34 F N -0.838 119.135 119.950 0.037 0.000 2.473 34 F HA 0.101 4.629 4.527 0.001 0.000 0.294 34 F C 2.166 178.013 175.800 0.079 0.000 1.103 34 F CA 1.119 59.142 58.000 0.037 0.000 1.442 34 F CB 0.005 39.005 39.000 0.001 0.000 1.097 34 F HN 0.088 nan 8.300 nan 0.000 0.547 35 M N -0.788 118.950 119.600 0.229 0.000 2.200 35 M HA -0.047 4.433 4.480 0.001 0.000 0.265 35 M C 2.547 178.991 176.300 0.239 0.000 1.066 35 M CA 1.497 56.938 55.300 0.235 0.000 1.127 35 M CB -1.055 31.637 32.600 0.153 0.000 1.379 35 M HN 0.228 nan 8.290 nan 0.000 0.420 36 G N 0.777 109.659 108.800 0.137 0.000 2.440 36 G HA2 -0.183 3.777 3.960 0.001 0.000 0.218 36 G HA3 -0.183 3.777 3.960 0.001 0.000 0.218 36 G C 1.342 176.295 174.900 0.089 0.000 1.154 36 G CA 0.718 45.872 45.100 0.090 0.000 0.767 36 G HN 0.250 nan 8.290 nan 0.000 0.552 37 L N -0.592 120.676 121.223 0.075 0.000 2.141 37 L HA 0.163 4.504 4.340 0.001 0.000 0.209 37 L C 2.318 179.294 176.870 0.176 0.000 1.094 37 L CA 0.935 55.818 54.840 0.071 0.000 0.763 37 L CB -0.672 41.370 42.059 -0.027 0.000 0.908 37 L HN 0.317 nan 8.230 nan 0.000 0.437 38 F N -0.888 119.108 119.950 0.077 0.000 2.094 38 F HA -0.132 4.395 4.527 0.001 0.000 0.291 38 F C 2.257 178.169 175.800 0.186 0.000 1.109 38 F CA 1.199 59.262 58.000 0.105 0.000 1.221 38 F CB -0.362 38.669 39.000 0.051 0.000 1.014 38 F HN -0.126 nan 8.300 nan 0.000 0.473 39 L N 0.399 121.655 121.223 0.056 0.000 2.137 39 L HA -0.192 4.149 4.340 0.001 0.000 0.213 39 L C 2.494 179.300 176.870 -0.107 0.000 1.085 39 L CA 1.714 56.505 54.840 -0.082 0.000 0.760 39 L CB -1.111 41.017 42.059 0.115 0.000 0.893 39 L HN 0.305 nan 8.230 nan 0.000 0.434 40 V N -0.707 119.195 119.914 -0.021 0.000 2.323 40 V HA -0.300 3.821 4.120 0.001 0.000 0.244 40 V C 2.334 178.400 176.094 -0.047 0.000 1.041 40 V CA 1.646 63.933 62.300 -0.021 0.000 1.025 40 V CB -0.347 31.484 31.823 0.013 0.000 0.656 40 V HN 0.427 nan 8.190 nan 0.000 0.451 41 F N 0.575 120.420 119.950 -0.175 0.000 2.021 41 F HA -0.289 4.238 4.527 0.001 0.000 0.297 41 F C 2.129 177.780 175.800 -0.248 0.000 1.152 41 F CA 2.650 60.541 58.000 -0.182 0.000 1.201 41 F CB -0.692 38.206 39.000 -0.168 0.000 0.951 41 F HN 0.104 nan 8.300 nan 0.000 0.504 42 L N 0.142 121.270 121.223 -0.157 0.000 2.010 42 L HA -0.321 4.019 4.340 0.001 0.000 0.219 42 L C 2.670 179.391 176.870 -0.248 0.000 1.077 42 L CA 2.143 56.826 54.840 -0.261 0.000 0.773 42 L CB -1.088 40.752 42.059 -0.364 0.000 0.892 42 L HN 0.434 nan 8.230 nan 0.000 0.436 43 L N 0.234 121.342 121.223 -0.192 0.000 2.131 43 L HA -0.223 4.118 4.340 0.001 0.000 0.210 43 L C 2.542 179.322 176.870 -0.149 0.000 1.092 43 L CA 1.249 56.009 54.840 -0.133 0.000 0.759 43 L CB -0.109 41.898 42.059 -0.087 0.000 0.903 43 L HN 0.329 nan 8.230 nan 0.000 0.435 44 I N -1.763 118.685 120.570 -0.204 0.000 2.394 44 I HA -0.241 3.930 4.170 0.001 0.000 0.251 44 I C 2.065 178.046 176.117 -0.226 0.000 1.136 44 I CA 1.572 62.753 61.300 -0.198 0.000 1.425 44 I CB -0.351 37.527 38.000 -0.203 0.000 1.079 44 I HN 0.169 nan 8.210 nan 0.000 0.425 45 I N -0.111 120.267 120.570 -0.320 0.000 2.480 45 I HA -0.081 4.089 4.170 0.001 0.000 0.251 45 I C 2.458 178.506 176.117 -0.116 0.000 1.124 45 I CA 0.473 61.613 61.300 -0.266 0.000 1.444 45 I CB -0.645 37.139 38.000 -0.360 0.000 1.098 45 I HN 0.248 nan 8.210 nan 0.000 0.428 46 L N 1.617 122.781 121.223 -0.099 0.000 2.043 46 L HA -0.211 4.130 4.340 0.001 0.000 0.212 46 L C 2.298 179.166 176.870 -0.004 0.000 1.075 46 L CA 1.967 56.797 54.840 -0.018 0.000 0.752 46 L CB -0.780 41.253 42.059 -0.043 0.000 0.891 46 L HN 0.250 nan 8.230 nan 0.000 0.432 47 E N -1.171 119.005 120.200 -0.040 0.000 2.435 47 E HA -0.052 4.299 4.350 0.001 0.000 0.195 47 E C 2.133 178.722 176.600 -0.018 0.000 1.029 47 E CA 0.538 56.920 56.400 -0.029 0.000 0.865 47 E CB 0.066 29.740 29.700 -0.043 0.000 0.833 47 E HN 0.586 nan 8.360 nan 0.000 0.510 48 I N -0.297 120.258 120.570 -0.025 0.000 2.585 48 I HA -0.161 4.010 4.170 0.001 0.000 0.254 48 I C 2.077 178.223 176.117 0.048 0.000 1.129 48 I CA 0.465 61.751 61.300 -0.024 0.000 1.455 48 I CB -0.082 37.869 38.000 -0.083 0.000 1.111 48 I HN 0.092 nan 8.210 nan 0.000 0.433 49 Y N 1.797 122.045 120.300 -0.087 0.000 2.153 49 Y HA -0.160 4.390 4.550 0.001 0.000 0.289 49 Y C 2.202 178.064 175.900 -0.062 0.000 1.127 49 Y CA 1.118 59.171 58.100 -0.079 0.000 1.131 49 Y CB -0.816 37.595 38.460 -0.081 0.000 0.995 49 Y HN 0.210 nan 8.280 nan 0.000 0.505 50 N N 0.153 118.904 118.700 0.084 0.000 2.651 50 N HA -0.140 4.600 4.740 0.001 0.000 0.193 50 N C -0.237 175.274 175.510 0.001 0.000 1.149 50 N CA 0.785 53.830 53.050 -0.007 0.000 0.933 50 N CB -0.140 38.335 38.487 -0.019 0.000 0.974 50 N HN 0.112 nan 8.380 nan 0.000 0.448 51 S N -0.934 114.782 115.700 0.027 0.000 3.697 51 S HA -0.130 4.340 4.470 0.001 0.000 0.388 51 S C 0.712 175.312 174.600 0.000 0.000 0.941 51 S CA 0.851 59.060 58.200 0.015 0.000 1.247 51 S CB -1.691 61.516 63.200 0.012 0.000 0.904 51 S HN 0.750 nan 8.310 nan 0.000 0.518 52 T N -2.863 111.689 114.554 -0.004 0.000 3.010 52 T HA 0.334 4.684 4.350 0.001 0.000 0.253 52 T C 0.217 174.908 174.700 -0.015 0.000 0.939 52 T CA -0.189 61.904 62.100 -0.011 0.000 0.910 52 T CB 0.163 69.022 68.868 -0.014 0.000 1.226 52 T HN 0.306 nan 8.240 nan 0.000 0.508 53 L N 2.262 123.473 121.223 -0.019 0.000 2.504 53 L HA 0.579 4.920 4.340 0.001 0.000 0.249 53 L C -0.648 176.206 176.870 -0.026 0.000 1.120 53 L CA -1.263 53.561 54.840 -0.027 0.000 0.997 53 L CB 0.000 42.035 42.059 -0.041 0.000 1.349 53 L HN 0.321 nan 8.230 nan 0.000 0.439 54 I N 3.300 123.858 120.570 -0.020 0.000 2.406 54 I HA 0.103 4.273 4.170 0.001 0.000 0.293 54 I C -0.649 175.455 176.117 -0.022 0.000 1.101 54 I CA -0.195 61.095 61.300 -0.018 0.000 1.334 54 I CB 0.303 38.297 38.000 -0.011 0.000 1.421 54 I HN 0.375 nan 8.210 nan 0.000 0.513 55 L N 7.105 128.311 121.223 -0.028 0.000 2.416 55 L HA 0.349 4.690 4.340 0.001 0.000 0.262 55 L C 0.143 176.999 176.870 -0.022 0.000 1.093 55 L CA -0.292 54.531 54.840 -0.028 0.000 0.801 55 L CB 0.459 42.495 42.059 -0.038 0.000 1.191 55 L HN 0.422 nan 8.230 nan 0.000 0.459 56 D N 0.914 121.302 120.400 -0.019 0.000 2.425 56 D HA 0.372 5.012 4.640 0.001 0.000 0.247 56 D C 0.731 177.021 176.300 -0.016 0.000 1.147 56 D CA 1.231 55.222 54.000 -0.015 0.000 0.879 56 D CB 0.602 41.395 40.800 -0.013 0.000 1.179 56 D HN 0.748 nan 8.370 nan 0.000 0.456 57 G N 1.924 110.716 108.800 -0.013 0.000 2.372 57 G HA2 -0.136 3.825 3.960 0.001 0.000 0.297 57 G HA3 -0.136 3.825 3.960 0.001 0.000 0.297 57 G C -0.188 174.701 174.900 -0.020 0.000 1.005 57 G CA 0.076 45.168 45.100 -0.013 0.000 1.173 57 G HN 0.481 nan 8.290 nan 0.000 0.511 58 V N 1.351 121.252 119.914 -0.022 0.000 2.763 58 V HA 0.210 4.331 4.120 0.001 0.000 0.257 58 V C -0.084 175.994 176.094 -0.027 0.000 0.906 58 V CA -1.260 61.021 62.300 -0.032 0.000 0.894 58 V CB 1.385 33.184 31.823 -0.041 0.000 1.052 58 V HN 0.540 nan 8.190 nan 0.000 0.491 59 N N 2.951 121.638 118.700 -0.022 0.000 2.482 59 N HA 0.152 4.892 4.740 0.001 0.000 0.242 59 N C 0.217 175.713 175.510 -0.023 0.000 1.100 59 N CA -0.124 52.919 53.050 -0.011 0.000 0.946 59 N CB 1.746 40.233 38.487 0.001 0.000 1.227 59 N HN 0.401 nan 8.380 nan 0.000 0.508 60 V N 2.814 122.714 119.914 -0.024 0.000 1.909 60 V HA 0.045 4.166 4.120 0.001 0.000 0.253 60 V C 0.916 176.989 176.094 -0.034 0.000 1.734 60 V CA -0.143 62.134 62.300 -0.039 0.000 1.661 60 V CB -1.724 30.096 31.823 -0.004 0.000 1.552 60 V HN 0.647 nan 8.190 nan 0.000 0.506 61 S N -0.245 115.430 115.700 -0.042 0.000 2.740 61 S HA 0.517 4.987 4.470 0.001 0.000 0.300 61 S C 0.020 174.586 174.600 -0.057 0.000 1.147 61 S CA -0.872 57.319 58.200 -0.016 0.000 0.871 61 S CB 1.144 64.394 63.200 0.083 0.000 1.173 61 S HN 0.270 nan 8.310 nan 0.000 0.510 62 W N 0.958 122.271 121.300 0.021 0.000 2.392 62 W HA 0.216 4.876 4.660 0.001 0.000 0.279 62 W C 1.289 177.814 176.519 0.010 0.000 1.225 62 W CA 0.339 57.694 57.345 0.017 0.000 1.233 62 W CB -0.194 29.275 29.460 0.016 0.000 1.122 62 W HN 0.489 nan 8.180 nan 0.000 0.561 63 K N 1.060 121.588 120.400 0.213 0.000 2.686 63 K HA 0.174 4.495 4.320 0.001 0.000 0.244 63 K C 1.090 177.728 176.600 0.063 0.000 1.262 63 K CA -0.008 56.352 56.287 0.122 0.000 1.199 63 K CB -0.194 32.365 32.500 0.099 0.000 1.428 63 K HN 0.095 nan 8.250 nan 0.000 0.247 64 A N 1.625 124.474 122.820 0.049 0.000 1.881 64 A HA 0.075 4.396 4.320 0.001 0.000 0.210 64 A C 0.967 178.562 177.584 0.017 0.000 1.239 64 A CA 0.160 52.204 52.037 0.011 0.000 0.629 64 A CB -0.029 18.961 19.000 -0.016 0.000 0.906 64 A HN 0.483 nan 8.150 nan 0.000 0.460 65 L N 0.000 121.240 121.223 0.029 0.000 2.949 65 L HA 0.000 4.341 4.340 0.001 0.000 0.249 65 L CA 0.000 54.856 54.840 0.026 0.000 0.813 65 L CB 0.000 42.078 42.059 0.031 0.000 0.961 65 L HN 0.000 nan 8.230 nan 0.000 0.502