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 1b7k_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL VMMRSEVVTP VGIPAEDIPR LVSMQVNHAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.586 177.584 0.003 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N -0.680 118.021 118.700 0.002 0.000 2.690 1 N HA -0.245 4.495 4.740 0.000 0.000 0.249 1 N C 0.188 175.700 175.510 0.003 0.000 1.125 1 N CA 2.654 55.705 53.050 0.002 0.000 0.794 1 N CB -2.092 36.396 38.487 0.002 0.000 1.152 1 N HN 1.206 nan 8.380 nan 0.000 0.571 2 Q N -0.500 119.301 119.800 0.003 0.000 2.243 2 Q HA 0.758 5.098 4.340 0.000 0.000 0.252 2 Q C 0.441 176.443 176.000 0.003 0.000 0.909 2 Q CA 0.281 56.087 55.803 0.004 0.000 0.922 2 Q CB 1.835 30.577 28.738 0.006 0.000 1.215 2 Q HN 0.853 nan 8.270 nan 0.000 0.427 3 A N 1.970 124.791 122.820 0.003 0.000 2.304 3 A HA 0.726 5.046 4.320 0.000 0.000 0.301 3 A C -0.425 177.158 177.584 -0.001 0.000 1.132 3 A CA -0.484 51.553 52.037 0.000 0.000 0.819 3 A CB 0.979 19.979 19.000 0.001 0.000 1.094 3 A HN 0.644 nan 8.150 nan 0.000 0.492 4 S N -0.449 115.247 115.700 -0.006 0.000 2.638 4 S HA 0.557 5.027 4.470 0.000 0.000 0.302 4 S C -0.403 174.186 174.600 -0.018 0.000 1.096 4 S CA -0.598 57.594 58.200 -0.014 0.000 0.953 4 S CB 1.680 64.870 63.200 -0.017 0.000 1.107 4 S HN 0.600 nan 8.310 nan 0.000 0.503 5 V N 2.278 122.174 119.914 -0.030 0.000 2.508 5 V HA 0.329 4.449 4.120 0.000 0.000 0.281 5 V C -0.269 175.805 176.094 -0.033 0.000 1.041 5 V CA -0.173 62.108 62.300 -0.033 0.000 1.016 5 V CB 0.828 32.622 31.823 -0.049 0.000 0.984 5 V HN 0.610 nan 8.190 nan 0.000 0.478 6 V N 3.874 123.773 119.914 -0.024 0.000 2.680 6 V HA 0.656 4.776 4.120 0.000 0.000 0.309 6 V C 0.442 176.525 176.094 -0.018 0.000 1.052 6 V CA -0.864 61.423 62.300 -0.020 0.000 0.908 6 V CB 1.988 33.802 31.823 -0.014 0.000 1.001 6 V HN 0.993 nan 8.190 nan 0.000 0.431 7 A N 2.703 125.513 122.820 -0.017 0.000 2.484 7 A HA 0.202 4.523 4.320 0.000 0.000 0.268 7 A C 0.940 178.519 177.584 -0.009 0.000 1.114 7 A CA 0.143 52.172 52.037 -0.013 0.000 0.780 7 A CB -0.477 18.516 19.000 -0.011 0.000 1.061 7 A HN 0.921 nan 8.150 nan 0.000 0.505 8 N N 1.422 120.117 118.700 -0.008 0.000 2.424 8 N HA 0.018 4.758 4.740 0.000 0.000 0.178 8 N C 0.365 175.873 175.510 -0.004 0.000 1.060 8 N CA 0.946 53.993 53.050 -0.006 0.000 0.901 8 N CB 0.162 38.646 38.487 -0.005 0.000 0.979 8 N HN 0.825 nan 8.380 nan 0.000 0.451 9 Q N -0.759 119.039 119.800 -0.004 0.000 2.553 9 Q HA 0.287 4.627 4.340 0.000 0.000 0.293 9 Q C -1.467 174.531 176.000 -0.002 0.000 1.038 9 Q CA -1.062 54.739 55.803 -0.003 0.000 0.777 9 Q CB 1.932 30.669 28.738 -0.002 0.000 1.487 9 Q HN 0.088 nan 8.270 nan 0.000 0.426 10 L N 1.532 122.754 121.223 -0.001 0.000 2.455 10 L HA 0.276 4.616 4.340 0.000 0.000 0.272 10 L C -1.126 175.745 176.870 0.001 0.000 1.174 10 L CA 0.333 55.174 54.840 0.001 0.000 0.869 10 L CB 0.264 42.325 42.059 0.002 0.000 1.130 10 L HN 0.460 nan 8.230 nan 0.000 0.474 11 I N 8.287 128.858 120.570 0.002 0.000 2.306 11 I HA 0.326 4.496 4.170 0.000 0.000 0.288 11 I C -1.897 174.224 176.117 0.006 0.000 1.036 11 I CA -1.959 59.342 61.300 0.002 0.000 1.221 11 I CB 0.948 38.947 38.000 -0.002 0.000 1.385 11 I HN 0.566 nan 8.210 nan 0.000 0.472 12 P HA 0.095 nan 4.420 nan 0.000 0.272 12 P C -0.118 177.185 177.300 0.005 0.000 1.240 12 P CA -0.220 62.884 63.100 0.007 0.000 0.791 12 P CB 1.555 33.257 31.700 0.004 0.000 0.978 13 I N 0.885 121.459 120.570 0.005 0.000 2.882 13 I HA -0.017 4.153 4.170 0.000 0.000 0.286 13 I C 0.566 176.676 176.117 -0.011 0.000 1.139 13 I CA -0.053 61.244 61.300 -0.006 0.000 1.379 13 I CB -0.441 37.557 38.000 -0.003 0.000 1.410 13 I HN 0.540 nan 8.210 nan 0.000 0.594 14 N N 2.538 121.225 118.700 -0.021 0.000 2.714 14 N HA -0.179 4.562 4.740 0.000 0.000 0.252 14 N C -1.181 174.323 175.510 -0.010 0.000 1.014 14 N CA 0.558 53.597 53.050 -0.018 0.000 0.735 14 N CB -0.885 37.592 38.487 -0.017 0.000 0.924 14 N HN 0.543 nan 8.380 nan 0.000 0.540 15 T N 0.013 114.562 114.554 -0.008 0.000 2.881 15 T HA 0.609 4.959 4.350 0.000 0.000 0.290 15 T C 0.064 174.761 174.700 -0.004 0.000 1.000 15 T CA -0.380 61.718 62.100 -0.004 0.000 0.978 15 T CB 1.650 70.516 68.868 -0.003 0.000 0.997 15 T HN 0.323 nan 8.240 nan 0.000 0.443 16 A N 3.310 126.129 122.820 -0.001 0.000 2.488 16 A HA 0.480 4.800 4.320 0.000 0.000 0.249 16 A C 0.059 177.644 177.584 0.001 0.000 1.083 16 A CA -0.304 51.734 52.037 0.001 0.000 0.768 16 A CB -0.226 18.775 19.000 0.002 0.000 1.017 16 A HN 0.667 nan 8.150 nan 0.000 0.496 17 L N 2.971 124.196 121.223 0.002 0.000 2.455 17 L HA 0.332 4.672 4.340 0.000 0.000 0.272 17 L C 1.282 178.154 176.870 0.003 0.000 1.174 17 L CA 1.125 55.965 54.840 0.001 0.000 0.869 17 L CB 0.617 42.677 42.059 0.001 0.000 1.130 17 L HN 0.908 nan 8.230 nan 0.000 0.474 18 T N -0.020 114.535 114.554 0.001 0.000 2.930 18 T HA 0.500 4.850 4.350 0.000 0.000 0.290 18 T C 1.155 175.855 174.700 0.001 0.000 1.052 18 T CA -0.878 61.223 62.100 0.002 0.000 1.017 18 T CB 0.763 69.632 68.868 0.001 0.000 1.137 18 T HN 0.370 nan 8.240 nan 0.000 0.511 19 L N 1.182 122.406 121.223 0.002 0.000 2.275 19 L HA 0.015 4.355 4.340 0.000 0.000 0.215 19 L C 2.685 179.555 176.870 -0.000 0.000 1.119 19 L CA 0.643 55.484 54.840 0.002 0.000 0.790 19 L CB -0.387 41.674 42.059 0.003 0.000 0.919 19 L HN 0.647 nan 8.230 nan 0.000 0.443 20 V N -0.404 119.510 119.914 -0.000 0.000 3.041 20 V HA -0.164 3.956 4.120 0.000 0.000 0.260 20 V C 2.069 178.162 176.094 -0.002 0.000 1.105 20 V CA 1.177 63.476 62.300 -0.001 0.000 1.125 20 V CB 0.004 31.827 31.823 -0.000 0.000 0.730 20 V HN 0.404 nan 8.190 nan 0.000 0.479 21 M N -0.469 119.129 119.600 -0.003 0.000 2.558 21 M HA 0.212 4.692 4.480 0.000 0.000 0.255 21 M C 0.411 176.707 176.300 -0.007 0.000 1.113 21 M CA 1.019 56.316 55.300 -0.005 0.000 1.097 21 M CB 0.123 32.720 32.600 -0.005 0.000 1.426 21 M HN 0.244 nan 8.290 nan 0.000 0.488 22 M N 0.417 120.013 119.600 -0.007 0.000 2.321 22 M HA 0.393 4.873 4.480 0.000 0.000 0.315 22 M C -0.314 175.981 176.300 -0.007 0.000 1.052 22 M CA -0.521 54.773 55.300 -0.009 0.000 0.936 22 M CB 2.245 34.839 32.600 -0.011 0.000 1.639 22 M HN 0.073 nan 8.290 nan 0.000 0.433 23 R N 0.552 121.047 120.500 -0.009 0.000 2.939 23 R HA 0.826 5.166 4.340 0.000 0.000 0.254 23 R C -0.908 175.388 176.300 -0.008 0.000 1.123 23 R CA -0.925 55.171 56.100 -0.006 0.000 1.020 23 R CB 1.671 31.968 30.300 -0.006 0.000 1.206 23 R HN 0.530 nan 8.270 nan 0.000 0.491 24 S N -0.542 115.155 115.700 -0.005 0.000 2.454 24 S HA 0.340 4.810 4.470 0.000 0.000 0.306 24 S C -1.124 173.473 174.600 -0.005 0.000 1.100 24 S CA -0.556 57.641 58.200 -0.005 0.000 1.087 24 S CB 0.941 64.140 63.200 -0.002 0.000 1.019 24 S HN 0.611 nan 8.310 nan 0.000 0.480 25 E N 3.047 123.243 120.200 -0.006 0.000 2.352 25 E HA 0.393 4.744 4.350 0.000 0.000 0.280 25 E C -1.637 174.960 176.600 -0.005 0.000 0.930 25 E CA -0.752 55.645 56.400 -0.005 0.000 0.765 25 E CB 1.877 31.573 29.700 -0.006 0.000 1.219 25 E HN 0.476 nan 8.360 nan 0.000 0.434 26 V N 4.461 124.373 119.914 -0.003 0.000 2.387 26 V HA 0.210 4.331 4.120 0.000 0.000 0.260 26 V C 0.215 176.307 176.094 -0.004 0.000 1.054 26 V CA -0.058 62.240 62.300 -0.003 0.000 0.967 26 V CB 0.181 32.003 31.823 -0.001 0.000 1.036 26 V HN 0.433 nan 8.190 nan 0.000 0.481 27 V N 2.587 122.498 119.914 -0.005 0.000 3.126 27 V HA 0.969 5.089 4.120 0.000 0.000 0.314 27 V C -0.212 175.879 176.094 -0.005 0.000 1.138 27 V CA -0.706 61.590 62.300 -0.005 0.000 1.034 27 V CB 2.421 34.239 31.823 -0.008 0.000 1.075 27 V HN 0.720 nan 8.190 nan 0.000 0.442 28 T N -0.194 114.358 114.554 -0.005 0.000 2.921 28 T HA 0.732 5.082 4.350 0.000 0.000 0.297 28 T C -2.202 172.495 174.700 -0.005 0.000 1.013 28 T CA -0.985 61.113 62.100 -0.004 0.000 0.990 28 T CB 1.128 69.994 68.868 -0.003 0.000 1.023 28 T HN 0.997 nan 8.240 nan 0.000 0.447 29 P HA 0.334 nan 4.420 nan 0.000 0.271 29 P C -0.434 176.863 177.300 -0.005 0.000 1.244 29 P CA -0.546 62.551 63.100 -0.004 0.000 0.793 29 P CB 0.396 32.094 31.700 -0.003 0.000 0.984 30 V N 0.307 120.219 119.914 -0.003 0.000 2.614 30 V HA 0.439 4.559 4.120 0.000 0.000 0.291 30 V C 1.202 177.291 176.094 -0.007 0.000 1.049 30 V CA 0.650 62.948 62.300 -0.003 0.000 1.038 30 V CB 0.653 32.478 31.823 0.003 0.000 0.980 30 V HN 0.974 nan 8.190 nan 0.000 0.481 31 G N 3.502 112.293 108.800 -0.016 0.000 3.039 31 G HA2 0.565 4.525 3.960 0.000 0.000 0.159 31 G HA3 0.565 4.525 3.960 0.000 0.000 0.159 31 G C -0.204 174.674 174.900 -0.037 0.000 1.284 31 G CA -1.062 44.019 45.100 -0.032 0.000 0.996 31 G HN 0.578 nan 8.290 nan 0.000 0.592 32 I N 2.750 123.269 120.570 -0.085 0.000 2.668 32 I HA 0.107 4.278 4.170 0.000 0.000 0.285 32 I C -1.872 174.228 176.117 -0.028 0.000 1.168 32 I CA -1.140 60.105 61.300 -0.093 0.000 1.424 32 I CB 1.105 38.950 38.000 -0.259 0.000 1.377 32 I HN 0.125 nan 8.210 nan 0.000 0.560 33 P HA -0.063 nan 4.420 nan 0.000 0.264 33 P C 0.362 177.670 177.300 0.014 0.000 1.183 33 P CA 0.057 63.169 63.100 0.020 0.000 0.763 33 P CB 0.735 32.458 31.700 0.038 0.000 0.807 34 A N 4.317 127.141 122.820 0.007 0.000 1.986 34 A HA -0.264 4.056 4.320 0.000 0.000 0.220 34 A C 1.916 179.508 177.584 0.014 0.000 1.171 34 A CA 1.984 54.023 52.037 0.005 0.000 0.640 34 A CB -1.149 17.853 19.000 0.003 0.000 0.811 34 A HN 0.723 nan 8.150 nan 0.000 0.451 35 E N -0.360 119.852 120.200 0.021 0.000 2.171 35 E HA -0.261 4.089 4.350 0.000 0.000 0.197 35 E C 0.583 177.204 176.600 0.035 0.000 0.997 35 E CA 1.493 57.908 56.400 0.025 0.000 0.810 35 E CB -0.516 29.201 29.700 0.027 0.000 0.738 35 E HN 0.474 nan 8.360 nan 0.000 0.467 36 D N 0.456 120.886 120.400 0.050 0.000 2.349 36 D HA 0.100 4.741 4.640 0.000 0.000 0.224 36 D C 1.620 177.952 176.300 0.054 0.000 1.029 36 D CA 0.154 54.200 54.000 0.076 0.000 0.879 36 D CB -0.041 40.844 40.800 0.141 0.000 0.906 36 D HN 0.308 nan 8.370 nan 0.000 0.528 37 I N 1.662 122.249 120.570 0.028 0.000 2.264 37 I HA -0.194 3.976 4.170 0.000 0.000 0.248 37 I C -0.519 175.612 176.117 0.023 0.000 1.111 37 I CA 1.043 62.353 61.300 0.017 0.000 1.382 37 I CB -1.125 36.879 38.000 0.007 0.000 1.060 37 I HN 0.086 nan 8.210 nan 0.000 0.418 38 P HA -0.179 nan 4.420 nan 0.000 0.219 38 P C 1.554 178.874 177.300 0.033 0.000 1.150 38 P CA 1.387 64.502 63.100 0.024 0.000 0.814 38 P CB -0.225 31.486 31.700 0.020 0.000 0.787 39 R N 0.257 120.787 120.500 0.049 0.000 2.092 39 R HA 0.001 4.341 4.340 0.000 0.000 0.231 39 R C 2.401 178.747 176.300 0.078 0.000 1.119 39 R CA 0.852 56.990 56.100 0.063 0.000 0.970 39 R CB -0.639 29.712 30.300 0.086 0.000 0.864 39 R HN 0.157 nan 8.270 nan 0.000 0.440 40 L N 1.104 122.374 121.223 0.079 0.000 2.275 40 L HA -0.004 4.336 4.340 0.000 0.000 0.215 40 L C 0.599 177.492 176.870 0.038 0.000 1.119 40 L CA 0.073 54.952 54.840 0.065 0.000 0.790 40 L CB -0.056 42.019 42.059 0.026 0.000 0.919 40 L HN -0.031 nan 8.230 nan 0.000 0.443 41 V N 0.548 120.480 119.914 0.029 0.000 2.617 41 V HA -0.095 4.025 4.120 0.000 0.000 0.304 41 V C 1.286 177.392 176.094 0.020 0.000 1.040 41 V CA 0.989 63.300 62.300 0.019 0.000 1.149 41 V CB 1.023 32.855 31.823 0.015 0.000 0.914 41 V HN 0.611 nan 8.190 nan 0.000 0.487 42 S N 1.889 117.598 115.700 0.015 0.000 2.857 42 S HA -0.202 4.269 4.470 0.000 0.000 0.268 42 S C 0.339 174.948 174.600 0.016 0.000 1.297 42 S CA 1.329 59.537 58.200 0.013 0.000 1.280 42 S CB -1.197 62.010 63.200 0.012 0.000 1.562 42 S HN 0.696 nan 8.310 nan 0.000 0.661 43 M N 0.701 120.315 119.600 0.024 0.000 2.114 43 M HA 0.333 4.813 4.480 0.000 0.000 0.293 43 M C 0.624 176.933 176.300 0.015 0.000 1.201 43 M CA 0.403 55.721 55.300 0.029 0.000 1.107 43 M CB 0.338 32.970 32.600 0.054 0.000 1.405 43 M HN 0.173 nan 8.290 nan 0.000 0.486 44 Q N 0.603 120.410 119.800 0.012 0.000 2.377 44 Q HA 0.539 4.879 4.340 0.000 0.000 0.271 44 Q C -1.155 174.839 176.000 -0.010 0.000 1.077 44 Q CA -0.868 54.934 55.803 -0.002 0.000 0.820 44 Q CB 2.706 31.439 28.738 -0.008 0.000 1.347 44 Q HN 0.616 nan 8.270 nan 0.000 0.444 45 V N 0.132 120.035 119.914 -0.019 0.000 2.686 45 V HA 0.238 4.358 4.120 0.000 0.000 0.295 45 V C 0.432 176.485 176.094 -0.068 0.000 1.057 45 V CA -0.438 61.845 62.300 -0.028 0.000 1.012 45 V CB 1.083 32.899 31.823 -0.012 0.000 1.006 45 V HN 0.927 nan 8.190 nan 0.000 0.477 46 N N 0.887 119.514 118.700 -0.122 0.000 2.412 46 N HA 0.072 4.813 4.740 0.000 0.000 0.184 46 N C 0.250 175.449 175.510 -0.518 0.000 1.101 46 N CA 0.286 53.165 53.050 -0.284 0.000 0.881 46 N CB -0.265 38.029 38.487 -0.322 0.000 0.969 46 N HN 0.867 nan 8.380 nan 0.000 0.459 47 H N -0.736 118.333 119.070 -0.003 0.000 2.996 47 H HA 0.503 5.058 4.556 -0.000 0.000 0.368 47 H C -0.794 174.530 175.328 -0.007 0.000 1.185 47 H CA -1.269 54.776 56.048 -0.004 0.000 1.160 47 H CB 1.617 31.377 29.762 -0.005 0.000 1.820 47 H HN 0.130 nan 8.280 nan 0.000 0.547 48 A N 2.035 124.924 122.820 0.114 0.000 2.546 48 A HA 0.268 4.588 4.320 0.000 0.000 0.243 48 A C 0.192 177.808 177.584 0.054 0.000 1.063 48 A CA -0.083 51.989 52.037 0.059 0.000 0.757 48 A CB -0.152 18.874 19.000 0.043 0.000 0.991 48 A HN 0.321 nan 8.150 nan 0.000 0.503 49 V N 6.647 126.579 119.914 0.031 0.000 2.328 49 V HA 0.270 4.391 4.120 0.000 0.000 0.278 49 V C -2.079 174.020 176.094 0.008 0.000 1.021 49 V CA -1.484 60.827 62.300 0.018 0.000 0.838 49 V CB 1.206 33.035 31.823 0.009 0.000 0.999 49 V HN 0.782 nan 8.190 nan 0.000 0.447 50 P HA 0.016 nan 4.420 nan 0.000 0.269 50 P C 0.047 177.345 177.300 -0.003 0.000 1.217 50 P CA -0.280 62.820 63.100 0.000 0.000 0.783 50 P CB 0.547 32.245 31.700 -0.002 0.000 0.898 51 L N 1.762 122.983 121.223 -0.003 0.000 2.490 51 L HA 0.113 4.453 4.340 0.000 0.000 0.274 51 L C 1.368 178.234 176.870 -0.006 0.000 1.201 51 L CA 1.496 56.334 54.840 -0.004 0.000 0.869 51 L CB -0.749 41.308 42.059 -0.003 0.000 1.123 51 L HN 0.824 nan 8.230 nan 0.000 0.484 52 G N 2.754 111.550 108.800 -0.007 0.000 2.179 52 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 52 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 52 G C 0.395 175.289 174.900 -0.010 0.000 0.977 52 G CA 0.457 45.552 45.100 -0.008 0.000 0.641 52 G HN 0.652 nan 8.290 nan 0.000 0.533 53 T N 1.967 116.514 114.554 -0.010 0.000 2.907 53 T HA 0.487 4.837 4.350 0.000 0.000 0.298 53 T C 0.682 175.371 174.700 -0.017 0.000 1.017 53 T CA 0.675 62.767 62.100 -0.013 0.000 1.118 53 T CB 1.254 70.116 68.868 -0.011 0.000 0.948 53 T HN 0.227 nan 8.240 nan 0.000 0.531 54 T N 3.847 118.389 114.554 -0.019 0.000 2.832 54 T HA 0.285 4.636 4.350 0.000 0.000 0.296 54 T C 0.158 174.837 174.700 -0.035 0.000 0.968 54 T CA -0.641 61.444 62.100 -0.026 0.000 1.107 54 T CB 0.262 69.117 68.868 -0.023 0.000 0.916 54 T HN 0.189 nan 8.240 nan 0.000 0.517 55 L N 4.757 125.950 121.223 -0.051 0.000 2.361 55 L HA 0.293 4.633 4.340 0.000 0.000 0.278 55 L C 0.399 177.212 176.870 -0.095 0.000 1.113 55 L CA 0.393 55.189 54.840 -0.074 0.000 0.849 55 L CB 0.267 42.267 42.059 -0.099 0.000 1.155 55 L HN 0.477 nan 8.230 nan 0.000 0.452 56 M N 4.976 124.528 119.600 -0.079 0.000 2.528 56 M HA 0.354 4.834 4.480 0.000 0.000 0.318 56 M C -1.350 174.881 176.300 -0.115 0.000 1.195 56 M CA -2.245 53.011 55.300 -0.074 0.000 1.000 56 M CB 0.902 33.483 32.600 -0.030 0.000 1.615 56 M HN 0.191 nan 8.290 nan 0.000 0.469 57 P HA -0.218 nan 4.420 nan 0.000 0.215 57 P C 0.695 178.016 177.300 0.035 0.000 1.163 57 P CA 1.693 64.760 63.100 -0.055 0.000 0.894 57 P CB -0.046 31.742 31.700 0.147 0.000 0.791 58 D N -1.269 119.159 120.400 0.047 0.000 2.311 58 D HA -0.176 4.464 4.640 0.000 0.000 0.212 58 D C 1.567 177.899 176.300 0.054 0.000 0.972 58 D CA 1.243 55.279 54.000 0.060 0.000 0.887 58 D CB -1.076 39.758 40.800 0.057 0.000 0.915 58 D HN 0.262 nan 8.370 nan 0.000 0.497 59 M N -0.012 119.602 119.600 0.023 0.000 2.506 59 M HA 0.059 4.539 4.480 0.000 0.000 0.260 59 M C 0.105 176.405 176.300 0.000 0.000 1.104 59 M CA 0.306 55.625 55.300 0.032 0.000 1.112 59 M CB 0.808 33.416 32.600 0.012 0.000 1.401 59 M HN -0.201 nan 8.290 nan 0.000 0.473 60 V N 1.612 121.520 119.914 -0.011 0.000 2.370 60 V HA 0.195 4.315 4.120 0.000 0.000 0.283 60 V C 0.058 176.191 176.094 0.065 0.000 1.023 60 V CA -1.027 61.278 62.300 0.008 0.000 0.857 60 V CB 1.243 33.041 31.823 -0.042 0.000 0.985 60 V HN 0.135 nan 8.190 nan 0.000 0.443 61 K N 3.445 123.866 120.400 0.034 0.000 2.412 61 K HA 0.359 4.679 4.320 0.000 0.000 0.284 61 K C 1.151 177.786 176.600 0.058 0.000 1.046 61 K CA 0.905 57.210 56.287 0.030 0.000 0.999 61 K CB 0.467 32.968 32.500 0.001 0.000 0.941 61 K HN 1.137 nan 8.250 nan 0.000 0.474 62 G N 2.847 111.683 108.800 0.059 0.000 2.137 62 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 62 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 62 G C -0.538 174.405 174.900 0.071 0.000 1.002 62 G CA -0.012 45.117 45.100 0.048 0.000 0.702 62 G HN 0.657 nan 8.290 nan 0.000 0.515 63 Y N 0.933 121.232 120.300 -0.003 0.000 2.313 63 Y HA 0.640 5.190 4.550 0.001 0.000 0.332 63 Y C 0.132 176.033 175.900 0.001 0.000 1.071 63 Y CA -0.272 57.828 58.100 -0.000 0.000 1.169 63 Y CB 1.346 39.807 38.460 0.001 0.000 1.192 63 Y HN 0.839 nan 8.280 nan 0.000 0.487 64 A N 4.331 126.699 122.820 -0.753 0.000 2.520 64 A HA 0.897 5.217 4.320 0.000 0.000 0.298 64 A C -1.566 175.584 177.584 -0.724 0.000 1.051 64 A CA -0.202 51.515 52.037 -0.533 0.000 0.690 64 A CB 0.924 19.781 19.000 -0.238 0.000 1.281 64 A HN 1.125 nan 8.150 nan 0.000 0.402 65 A N 0.000 122.553 122.820 -0.446 0.000 2.254 65 A HA 0.000 4.320 4.320 0.000 0.000 0.244 65 A CA 0.000 51.883 52.037 -0.257 0.000 0.836 65 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486