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 1zu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAAPH NcVYEcARNE YcNDLcTKNG AKSGYcQWVG KYGNGcWcIE DATA SEQUENCE LPDNVPIRVP GKcH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.070 176.094 -0.040 0.000 1.182 1 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 2 R N 0.305 120.765 120.500 -0.068 0.000 2.692 2 R HA 0.639 4.983 4.340 0.007 0.000 0.269 2 R C -2.124 174.083 176.300 -0.154 0.000 1.030 2 R CA -0.452 55.601 56.100 -0.078 0.000 0.882 2 R CB 1.666 31.925 30.300 -0.068 0.000 1.250 2 R HN 0.725 nan 8.270 nan 0.000 0.465 3 D N 0.516 120.819 120.400 -0.161 0.000 2.232 3 D HA 0.755 5.399 4.640 0.007 0.000 0.242 3 D C -0.440 175.405 176.300 -0.757 0.000 1.093 3 D CA 0.125 53.915 54.000 -0.350 0.000 0.845 3 D CB 1.729 42.542 40.800 0.022 0.000 1.124 3 D HN 0.781 nan 8.370 nan 0.000 0.467 4 A N 1.720 123.709 122.820 -1.384 0.000 2.483 4 A HA 0.430 4.754 4.320 0.007 0.000 0.294 4 A C -1.744 175.151 177.584 -1.150 0.000 1.077 4 A CA -0.845 50.375 52.037 -1.360 0.000 0.633 4 A CB 0.328 19.056 19.000 -0.453 0.000 1.318 4 A HN 0.380 nan 8.150 nan 0.000 0.455 5 Y N 0.540 120.549 120.300 -0.486 0.000 2.436 5 Y HA 0.405 4.961 4.550 0.010 0.000 0.336 5 Y C 0.876 176.682 175.900 -0.157 0.000 1.049 5 Y CA 0.549 58.564 58.100 -0.140 0.000 1.294 5 Y CB 0.809 39.323 38.460 0.090 0.000 1.179 5 Y HN 0.607 nan 8.280 nan 0.000 0.520 6 I N 3.509 124.086 120.570 0.012 0.000 2.634 6 I HA 0.376 4.550 4.170 0.007 0.000 0.284 6 I C -0.108 176.103 176.117 0.156 0.000 1.124 6 I CA -0.100 61.209 61.300 0.016 0.000 1.417 6 I CB 0.445 38.404 38.000 -0.068 0.000 1.396 6 I HN 0.705 nan 8.210 nan 0.000 0.571 7 A N 6.584 129.461 122.820 0.095 0.000 2.324 7 A HA 0.816 5.140 4.320 0.007 0.000 0.330 7 A C -0.333 177.253 177.584 0.005 0.000 1.165 7 A CA -0.375 51.676 52.037 0.023 0.000 0.813 7 A CB 1.167 20.127 19.000 -0.066 0.000 1.197 7 A HN 0.933 nan 8.150 nan 0.000 0.484 8 A N 2.691 125.331 122.820 -0.301 0.000 2.269 8 A HA 0.844 5.169 4.320 0.007 0.000 0.319 8 A C -2.567 174.811 177.584 -0.344 0.000 1.110 8 A CA -1.969 49.774 52.037 -0.491 0.000 0.847 8 A CB 0.187 18.570 19.000 -1.027 0.000 1.161 8 A HN 0.642 nan 8.150 nan 0.000 0.497 9 P HA 0.113 nan 4.420 nan 0.000 0.267 9 P C -1.135 175.762 177.300 -0.671 0.000 1.209 9 P CA 0.598 63.404 63.100 -0.490 0.000 0.763 9 P CB 0.234 31.608 31.700 -0.543 0.000 0.816 10 H N 2.970 121.805 119.070 -0.392 0.000 2.708 10 H HA 0.163 4.723 4.556 0.007 0.000 0.320 10 H C 0.652 175.649 175.328 -0.552 0.000 0.991 10 H CA -0.445 55.289 56.048 -0.523 0.000 1.243 10 H CB 0.867 30.098 29.762 -0.885 0.000 1.446 10 H HN 0.469 nan 8.280 nan 0.000 0.502 11 N N 1.629 120.204 118.700 -0.208 0.000 2.756 11 N HA -0.174 4.570 4.740 0.007 0.000 0.248 11 N C -1.459 173.923 175.510 -0.213 0.000 1.062 11 N CA 0.386 53.339 53.050 -0.162 0.000 0.696 11 N CB -1.454 37.003 38.487 -0.049 0.000 0.946 11 N HN 0.503 nan 8.380 nan 0.000 0.548 12 c N -0.087 118.365 118.600 -0.248 0.000 2.507 12 c HA 0.772 5.346 4.570 0.007 0.000 0.319 12 c C 1.030 174.966 174.090 -0.256 0.000 1.208 12 c CA -1.036 55.138 56.329 -0.257 0.000 1.619 12 c CB 0.979 43.325 42.510 -0.274 0.000 2.230 12 c HN 0.349 nan 8.230 nan 0.000 0.492 13 V N 0.628 120.405 119.914 -0.227 0.000 3.133 13 V HA 0.390 4.514 4.120 0.007 0.000 0.305 13 V C -0.956 175.097 176.094 -0.069 0.000 1.084 13 V CA -0.288 61.945 62.300 -0.111 0.000 1.089 13 V CB 0.306 32.056 31.823 -0.122 0.000 1.073 13 V HN 0.749 nan 8.190 nan 0.000 0.477 14 Y N 1.223 121.532 120.300 0.016 0.000 2.404 14 Y HA 0.405 4.960 4.550 0.008 0.000 0.344 14 Y C 0.947 176.900 175.900 0.088 0.000 0.970 14 Y CA -0.100 58.037 58.100 0.060 0.000 1.180 14 Y CB 0.471 38.983 38.460 0.087 0.000 1.138 14 Y HN 0.752 nan 8.280 nan 0.000 0.510 15 E N 2.728 123.028 120.200 0.168 0.000 2.409 15 E HA 0.307 4.661 4.350 0.007 0.000 0.257 15 E C -0.646 176.011 176.600 0.094 0.000 1.150 15 E CA -0.075 56.381 56.400 0.093 0.000 0.942 15 E CB 0.598 30.318 29.700 0.033 0.000 0.979 15 E HN 0.692 nan 8.360 nan 0.000 0.447 16 c N -1.676 116.909 118.600 -0.026 0.000 2.985 16 c HA 0.769 5.343 4.570 0.007 0.000 0.314 16 c C 0.562 174.575 174.090 -0.128 0.000 1.215 16 c CA -0.516 55.759 56.329 -0.090 0.000 1.414 16 c CB 0.735 43.229 42.510 -0.028 0.000 1.842 16 c HN 0.763 nan 8.230 nan 0.000 0.477 17 A N 1.080 123.859 122.820 -0.069 0.000 2.259 17 A HA 0.508 4.832 4.320 0.007 0.000 0.213 17 A C 0.712 178.446 177.584 0.250 0.000 1.209 17 A CA 0.043 52.158 52.037 0.131 0.000 0.910 17 A CB 0.205 19.242 19.000 0.061 0.000 0.946 17 A HN 0.866 nan 8.150 nan 0.000 0.497 18 R N -0.308 120.272 120.500 0.134 0.000 2.686 18 R HA 0.362 4.707 4.340 0.007 0.000 0.283 18 R C -0.343 176.070 176.300 0.187 0.000 0.978 18 R CA -0.857 55.370 56.100 0.212 0.000 0.897 18 R CB 0.962 31.361 30.300 0.165 0.000 1.192 18 R HN 0.079 nan 8.270 nan 0.000 0.457 19 N N 1.471 120.310 118.700 0.231 0.000 2.166 19 N HA -0.184 4.560 4.740 0.007 0.000 0.186 19 N C 1.381 176.982 175.510 0.151 0.000 1.019 19 N CA 1.389 54.554 53.050 0.192 0.000 0.856 19 N CB 0.208 38.833 38.487 0.230 0.000 0.993 19 N HN 0.579 nan 8.380 nan 0.000 0.426 20 E N 0.606 120.893 120.200 0.146 0.000 2.153 20 E HA -0.186 4.168 4.350 0.007 0.000 0.194 20 E C 1.835 178.497 176.600 0.104 0.000 0.988 20 E CA 0.849 57.314 56.400 0.108 0.000 0.811 20 E CB -0.451 29.309 29.700 0.101 0.000 0.746 20 E HN 0.448 nan 8.360 nan 0.000 0.466 21 Y N -0.064 120.240 120.300 0.007 0.000 2.128 21 Y HA -0.266 4.288 4.550 0.008 0.000 0.284 21 Y C 2.230 178.093 175.900 -0.060 0.000 1.154 21 Y CA 1.981 60.068 58.100 -0.022 0.000 1.149 21 Y CB -0.639 37.812 38.460 -0.015 0.000 0.976 21 Y HN 0.174 nan 8.280 nan 0.000 0.505 22 c N 0.195 118.763 118.600 -0.053 0.000 2.457 22 c HA -0.102 4.472 4.570 0.007 0.000 0.278 22 c C 2.560 176.548 174.090 -0.170 0.000 1.309 22 c CA 1.337 57.556 56.329 -0.184 0.000 1.735 22 c CB -1.634 40.838 42.510 -0.063 0.000 1.992 22 c HN 0.692 nan 8.230 nan 0.000 0.493 23 N N 1.220 119.880 118.700 -0.067 0.000 2.188 23 N HA -0.147 4.597 4.740 0.007 0.000 0.184 23 N C 1.300 176.749 175.510 -0.102 0.000 1.018 23 N CA 1.813 54.833 53.050 -0.050 0.000 0.858 23 N CB -0.291 38.204 38.487 0.013 0.000 0.989 23 N HN 0.556 nan 8.380 nan 0.000 0.426 24 D N -0.602 119.723 120.400 -0.124 0.000 2.097 24 D HA -0.144 4.501 4.640 0.007 0.000 0.197 24 D C 1.942 178.111 176.300 -0.218 0.000 0.984 24 D CA 0.762 54.678 54.000 -0.141 0.000 0.826 24 D CB -0.259 40.470 40.800 -0.117 0.000 0.973 24 D HN 0.250 nan 8.370 nan 0.000 0.460 25 L N 0.154 121.161 121.223 -0.360 0.000 2.012 25 L HA -0.129 4.215 4.340 0.007 0.000 0.210 25 L C 2.195 178.869 176.870 -0.326 0.000 1.073 25 L CA 1.723 56.297 54.840 -0.443 0.000 0.748 25 L CB -0.764 40.854 42.059 -0.735 0.000 0.891 25 L HN 0.264 nan 8.230 nan 0.000 0.431 26 c N -0.617 117.818 118.600 -0.276 0.000 2.453 26 c HA -0.128 4.447 4.570 0.007 0.000 0.277 26 c C 2.835 176.832 174.090 -0.155 0.000 1.262 26 c CA 1.331 57.533 56.329 -0.213 0.000 1.718 26 c CB -1.422 40.975 42.510 -0.188 0.000 2.031 26 c HN 0.772 nan 8.230 nan 0.000 0.480 27 T N 0.984 115.462 114.554 -0.127 0.000 2.951 27 T HA -0.171 4.184 4.350 0.007 0.000 0.268 27 T C 1.587 176.234 174.700 -0.089 0.000 1.073 27 T CA 1.526 63.572 62.100 -0.090 0.000 1.134 27 T CB -0.463 68.366 68.868 -0.064 0.000 0.884 27 T HN 0.795 nan 8.240 nan 0.000 0.479 28 K N 1.197 121.532 120.400 -0.108 0.000 2.365 28 K HA 0.058 4.382 4.320 0.007 0.000 0.199 28 K C 1.179 177.724 176.600 -0.091 0.000 1.045 28 K CA 1.191 57.422 56.287 -0.093 0.000 0.962 28 K CB -0.341 32.098 32.500 -0.103 0.000 0.759 28 K HN 0.325 nan 8.250 nan 0.000 0.469 29 N N -0.022 118.613 118.700 -0.109 0.000 2.235 29 N HA 0.140 4.885 4.740 0.007 0.000 0.209 29 N C 0.171 175.632 175.510 -0.081 0.000 1.122 29 N CA 0.447 53.440 53.050 -0.096 0.000 0.845 29 N CB 1.373 39.791 38.487 -0.116 0.000 1.004 29 N HN 0.474 nan 8.380 nan 0.000 0.499 30 G N -0.675 108.081 108.800 -0.075 0.000 2.176 30 G HA2 -0.234 3.731 3.960 0.007 0.000 0.232 30 G HA3 -0.234 3.731 3.960 0.007 0.000 0.232 30 G C 0.304 175.165 174.900 -0.065 0.000 0.986 30 G CA -0.024 45.039 45.100 -0.061 0.000 0.643 30 G HN 0.520 nan 8.290 nan 0.000 0.522 31 A N -0.024 122.747 122.820 -0.081 0.000 2.313 31 A HA 0.738 5.063 4.320 0.007 0.000 0.261 31 A C 1.345 178.895 177.584 -0.056 0.000 1.090 31 A CA 1.100 53.088 52.037 -0.082 0.000 0.807 31 A CB 0.494 19.424 19.000 -0.116 0.000 1.055 31 A HN 0.423 nan 8.150 nan 0.000 0.492 32 K N -0.431 119.945 120.400 -0.041 0.000 2.103 32 K HA -0.018 4.306 4.320 0.007 0.000 0.204 32 K C 0.476 177.071 176.600 -0.008 0.000 1.052 32 K CA 1.494 57.771 56.287 -0.017 0.000 0.945 32 K CB -0.096 32.404 32.500 0.000 0.000 0.722 32 K HN 0.938 nan 8.250 nan 0.000 0.443 33 S N -2.564 113.132 115.700 -0.007 0.000 2.656 33 S HA 0.638 5.112 4.470 0.007 0.000 0.265 33 S C -0.611 173.991 174.600 0.003 0.000 1.132 33 S CA -0.657 57.552 58.200 0.015 0.000 0.819 33 S CB 1.445 64.684 63.200 0.065 0.000 1.119 33 S HN 0.247 nan 8.310 nan 0.000 0.476 34 G N -0.307 108.515 108.800 0.037 0.000 2.623 34 G HA2 0.742 4.706 3.960 0.007 0.000 0.290 34 G HA3 0.742 4.706 3.960 0.007 0.000 0.290 34 G C -1.841 173.129 174.900 0.116 0.000 1.437 34 G CA -0.276 44.815 45.100 -0.015 0.000 0.798 34 G HN 1.801 nan 8.290 nan 0.000 0.488 35 Y N -2.602 117.734 120.300 0.060 0.000 2.689 35 Y HA 0.690 5.242 4.550 0.004 0.000 0.333 35 Y C -0.479 175.420 175.900 -0.002 0.000 1.208 35 Y CA -1.910 56.216 58.100 0.043 0.000 1.055 35 Y CB 0.857 39.358 38.460 0.068 0.000 1.304 35 Y HN 0.759 nan 8.280 nan 0.000 0.455 36 c N 2.860 121.530 118.600 0.117 0.000 2.394 36 c HA 0.461 5.035 4.570 0.007 0.000 0.362 36 c C -0.095 173.914 174.090 -0.135 0.000 1.268 36 c CA -0.074 56.114 56.329 -0.235 0.000 1.828 36 c CB -0.611 41.479 42.510 -0.700 0.000 2.442 36 c HN 0.756 nan 8.230 nan 0.000 0.549 37 Q N 5.470 125.210 119.800 -0.100 0.000 2.421 37 Q HA 0.269 4.613 4.340 0.007 0.000 0.242 37 Q C 0.345 176.373 176.000 0.047 0.000 1.024 37 Q CA 0.026 55.864 55.803 0.058 0.000 0.891 37 Q CB 0.213 28.892 28.738 -0.097 0.000 1.222 37 Q HN 0.930 nan 8.270 nan 0.000 0.483 38 W N 3.471 124.855 121.300 0.140 0.000 2.576 38 W HA 0.152 4.814 4.660 0.005 0.000 0.270 38 W C 0.090 176.671 176.519 0.104 0.000 1.255 38 W CA 0.317 57.734 57.345 0.119 0.000 1.314 38 W CB 0.658 30.167 29.460 0.082 0.000 1.101 38 W HN 0.490 nan 8.180 nan 0.000 0.595 39 V N -1.106 118.978 119.914 0.285 0.000 2.444 39 V HA 0.991 5.115 4.120 0.007 0.000 0.294 39 V C -0.113 176.055 176.094 0.123 0.000 1.022 39 V CA -0.625 61.780 62.300 0.175 0.000 0.850 39 V CB 0.883 32.777 31.823 0.118 0.000 0.992 39 V HN 0.011 nan 8.190 nan 0.000 0.426 40 G N 3.062 111.946 108.800 0.140 0.000 2.488 40 G HA2 0.340 4.304 3.960 0.007 0.000 0.301 40 G HA3 0.340 4.304 3.960 0.007 0.000 0.301 40 G C -0.111 174.876 174.900 0.144 0.000 1.339 40 G CA -0.128 45.051 45.100 0.132 0.000 0.803 40 G HN 0.785 nan 8.290 nan 0.000 0.482 41 K N -1.328 119.153 120.400 0.135 0.000 2.160 41 K HA -0.086 4.239 4.320 0.007 0.000 0.206 41 K C 0.588 176.966 176.600 -0.369 0.000 1.047 41 K CA 1.711 57.914 56.287 -0.140 0.000 0.930 41 K CB -0.197 32.173 32.500 -0.217 0.000 0.720 41 K HN 0.442 nan 8.250 nan 0.000 0.450 42 Y N -0.133 120.212 120.300 0.076 0.000 2.706 42 Y HA 0.271 4.824 4.550 0.006 0.000 0.255 42 Y C 0.767 176.629 175.900 -0.064 0.000 1.163 42 Y CA 0.005 58.023 58.100 -0.137 0.000 1.174 42 Y CB 0.870 39.036 38.460 -0.490 0.000 1.200 42 Y HN 0.301 nan 8.280 nan 0.000 0.544 43 G N 1.339 110.247 108.800 0.181 0.000 2.569 43 G HA2 -0.391 3.573 3.960 0.007 0.000 0.259 43 G HA3 -0.391 3.573 3.960 0.007 0.000 0.259 43 G C -0.162 174.886 174.900 0.246 0.000 1.263 43 G CA -0.210 45.002 45.100 0.186 0.000 0.928 43 G HN 0.531 nan 8.290 nan 0.000 0.572 44 N N 1.168 119.974 118.700 0.176 0.000 2.359 44 N HA 0.481 5.225 4.740 0.007 0.000 0.261 44 N C 0.385 175.987 175.510 0.153 0.000 1.267 44 N CA 1.977 55.095 53.050 0.115 0.000 0.864 44 N CB 0.193 38.719 38.487 0.065 0.000 1.063 44 N HN 1.747 nan 8.380 nan 0.000 0.474 45 G N 1.499 110.418 108.800 0.199 0.000 2.355 45 G HA2 0.188 4.152 3.960 0.007 0.000 0.296 45 G HA3 0.188 4.152 3.960 0.007 0.000 0.296 45 G C -1.276 173.781 174.900 0.262 0.000 1.507 45 G CA -0.863 44.424 45.100 0.313 0.000 0.823 45 G HN 0.716 nan 8.290 nan 0.000 0.569 46 c N 1.379 120.113 118.600 0.222 0.000 2.585 46 c HA 0.548 5.122 4.570 0.007 0.000 0.406 46 c C 0.200 174.289 174.090 -0.002 0.000 1.312 46 c CA -0.304 56.052 56.329 0.046 0.000 1.924 46 c CB -0.159 42.336 42.510 -0.025 0.000 2.578 46 c HN 0.520 nan 8.230 nan 0.000 0.580 47 W N 3.846 124.862 121.300 -0.473 0.000 2.475 47 W HA 0.559 5.219 4.660 0.001 0.000 0.317 47 W C -1.121 175.067 176.519 -0.552 0.000 1.046 47 W CA -0.603 56.355 57.345 -0.644 0.000 1.215 47 W CB 1.589 30.455 29.460 -0.990 0.000 1.335 47 W HN 0.581 nan 8.180 nan 0.000 0.471 48 c N 6.453 124.629 118.600 -0.707 0.000 2.435 48 c HA 0.535 5.109 4.570 0.007 0.000 0.333 48 c C 0.285 174.099 174.090 -0.460 0.000 1.202 48 c CA -0.752 55.304 56.329 -0.456 0.000 1.830 48 c CB 0.959 43.260 42.510 -0.348 0.000 2.326 48 c HN 0.326 nan 8.230 nan 0.000 0.507 49 I N 2.914 123.376 120.570 -0.180 0.000 2.321 49 I HA 0.247 4.421 4.170 0.007 0.000 0.291 49 I C 0.671 176.741 176.117 -0.080 0.000 0.998 49 I CA 0.200 61.462 61.300 -0.064 0.000 1.227 49 I CB 0.443 38.486 38.000 0.070 0.000 1.368 49 I HN 0.809 nan 8.210 nan 0.000 0.466 50 E N 3.256 123.407 120.200 -0.081 0.000 2.287 50 E HA -0.231 4.123 4.350 0.007 0.000 0.229 50 E C -0.652 175.896 176.600 -0.086 0.000 1.194 50 E CA 0.168 56.530 56.400 -0.065 0.000 0.704 50 E CB -1.030 28.652 29.700 -0.030 0.000 1.216 50 E HN 0.387 nan 8.360 nan 0.000 0.381 51 L N 1.077 122.225 121.223 -0.126 0.000 2.331 51 L HA 0.304 4.648 4.340 0.007 0.000 0.278 51 L C -2.150 174.666 176.870 -0.089 0.000 1.106 51 L CA -1.331 53.435 54.840 -0.123 0.000 0.824 51 L CB 0.604 42.562 42.059 -0.170 0.000 1.142 51 L HN -0.168 nan 8.230 nan 0.000 0.443 52 P HA 0.049 nan 4.420 nan 0.000 0.269 52 P C -0.466 176.804 177.300 -0.051 0.000 1.215 52 P CA -0.032 63.037 63.100 -0.052 0.000 0.780 52 P CB 0.412 32.086 31.700 -0.045 0.000 0.898 53 D N 1.157 121.534 120.400 -0.039 0.000 2.363 53 D HA -0.116 4.528 4.640 0.007 0.000 0.226 53 D C 0.586 176.869 176.300 -0.028 0.000 1.020 53 D CA 0.509 54.489 54.000 -0.034 0.000 0.892 53 D CB -0.816 39.968 40.800 -0.025 0.000 0.900 53 D HN 0.324 nan 8.370 nan 0.000 0.531 54 N N 0.522 119.205 118.700 -0.028 0.000 2.336 54 N HA -0.034 4.710 4.740 0.007 0.000 0.189 54 N C -0.052 175.444 175.510 -0.024 0.000 1.113 54 N CA -0.137 52.900 53.050 -0.022 0.000 0.858 54 N CB 0.399 38.874 38.487 -0.020 0.000 0.970 54 N HN -0.001 nan 8.380 nan 0.000 0.471 55 V N 2.614 122.509 119.914 -0.033 0.000 2.427 55 V HA 0.369 4.493 4.120 0.007 0.000 0.286 55 V C -2.148 173.927 176.094 -0.032 0.000 1.034 55 V CA -1.675 60.605 62.300 -0.034 0.000 0.893 55 V CB 1.462 33.254 31.823 -0.051 0.000 0.982 55 V HN 0.057 nan 8.190 nan 0.000 0.452 56 P HA 0.366 nan 4.420 nan 0.000 0.271 56 P C -0.598 176.685 177.300 -0.028 0.000 1.218 56 P CA 0.007 63.095 63.100 -0.020 0.000 0.780 56 P CB 0.547 32.240 31.700 -0.011 0.000 0.901 57 I N -1.742 118.807 120.570 -0.035 0.000 3.002 57 I HA 0.710 4.884 4.170 0.007 0.000 0.310 57 I C -0.105 175.982 176.117 -0.049 0.000 1.087 57 I CA -1.966 59.310 61.300 -0.041 0.000 1.017 57 I CB 2.142 40.108 38.000 -0.056 0.000 1.226 57 I HN -0.035 nan 8.210 nan 0.000 0.443 58 R N 3.221 123.683 120.500 -0.063 0.000 2.370 58 R HA 0.492 4.836 4.340 0.007 0.000 0.309 58 R C -0.816 175.401 176.300 -0.138 0.000 1.059 58 R CA -0.072 55.902 56.100 -0.209 0.000 0.981 58 R CB 0.189 30.228 30.300 -0.436 0.000 0.972 58 R HN 0.660 nan 8.270 nan 0.000 0.437 59 V N 2.160 121.998 119.914 -0.128 0.000 3.113 59 V HA 0.768 4.892 4.120 0.007 0.000 0.316 59 V C -2.384 173.722 176.094 0.020 0.000 1.125 59 V CA -3.010 59.295 62.300 0.008 0.000 1.026 59 V CB 1.768 33.605 31.823 0.023 0.000 1.080 59 V HN 0.673 nan 8.190 nan 0.000 0.444 60 P HA 0.514 nan 4.420 nan 0.000 0.266 60 P C 0.323 177.664 177.300 0.069 0.000 1.195 60 P CA 1.762 64.948 63.100 0.144 0.000 0.768 60 P CB 0.329 32.105 31.700 0.128 0.000 0.838 61 G N 1.182 110.024 108.800 0.070 0.000 2.315 61 G HA2 0.141 4.105 3.960 0.007 0.000 0.296 61 G HA3 0.141 4.105 3.960 0.007 0.000 0.296 61 G C -1.526 173.398 174.900 0.039 0.000 1.289 61 G CA -0.697 44.429 45.100 0.043 0.000 0.996 61 G HN 0.719 nan 8.290 nan 0.000 0.487 62 K N -1.393 119.038 120.400 0.053 0.000 2.123 62 K HA 0.660 4.984 4.320 0.007 0.000 0.259 62 K C 0.233 176.922 176.600 0.150 0.000 0.960 62 K CA -0.458 55.871 56.287 0.070 0.000 0.872 62 K CB 1.798 34.328 32.500 0.050 0.000 1.079 62 K HN 1.167 nan 8.250 nan 0.000 0.440 63 c N 4.600 123.232 118.600 0.054 0.000 2.629 63 c HA 0.386 4.960 4.570 0.007 0.000 0.410 63 c C -0.378 173.762 174.090 0.083 0.000 1.339 63 c CA 0.126 56.451 56.329 -0.006 0.000 1.810 63 c CB -1.829 40.633 42.510 -0.079 0.000 2.549 63 c HN 1.109 nan 8.230 nan 0.000 0.589 64 H N 0.000 119.071 119.070 0.002 0.000 2.539 64 H HA 0.000 4.560 4.556 0.007 0.000 0.296 64 H CA 0.000 56.077 56.048 0.048 0.000 1.023 64 H CB 0.000 29.790 29.762 0.047 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496