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 3msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAQASVVANQ LIPINTHLTL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 A N 2.626 125.447 122.820 0.003 0.000 2.169 1 A HA 0.154 4.474 4.320 0.000 0.000 0.210 1 A C 0.705 178.290 177.584 0.003 0.000 1.168 1 A CA 0.372 52.411 52.037 0.003 0.000 0.813 1 A CB 0.139 19.141 19.000 0.003 0.000 0.861 1 A HN 0.702 nan 8.150 nan 0.000 0.481 2 Q N 1.088 120.891 119.800 0.004 0.000 2.271 2 Q HA 0.485 4.825 4.340 0.000 0.000 0.273 2 Q C -0.201 175.801 176.000 0.004 0.000 1.051 2 Q CA 0.456 56.262 55.803 0.005 0.000 0.901 2 Q CB 0.486 29.228 28.738 0.007 0.000 1.174 2 Q HN 0.435 nan 8.270 nan 0.000 0.385 3 A N 3.849 126.671 122.820 0.003 0.000 2.304 3 A HA 0.713 5.033 4.320 0.000 0.000 0.301 3 A C -0.487 177.097 177.584 -0.001 0.000 1.132 3 A CA -0.537 51.500 52.037 0.001 0.000 0.819 3 A CB 1.235 20.235 19.000 0.000 0.000 1.094 3 A HN 0.774 nan 8.150 nan 0.000 0.492 4 S N -0.465 115.231 115.700 -0.006 0.000 2.648 4 S HA 0.552 5.022 4.470 0.000 0.000 0.305 4 S C -0.304 174.284 174.600 -0.019 0.000 1.094 4 S CA -0.583 57.609 58.200 -0.012 0.000 0.983 4 S CB 1.632 64.823 63.200 -0.014 0.000 1.101 4 S HN 0.593 nan 8.310 nan 0.000 0.514 5 V N 2.256 122.151 119.914 -0.032 0.000 2.508 5 V HA 0.325 4.446 4.120 0.000 0.000 0.281 5 V C -0.307 175.765 176.094 -0.037 0.000 1.041 5 V CA -0.149 62.128 62.300 -0.039 0.000 1.016 5 V CB 0.818 32.604 31.823 -0.062 0.000 0.984 5 V HN 0.592 nan 8.190 nan 0.000 0.478 6 V N 4.014 123.911 119.914 -0.028 0.000 2.604 6 V HA 0.636 4.756 4.120 0.000 0.000 0.305 6 V C 0.446 176.526 176.094 -0.024 0.000 1.043 6 V CA -0.873 61.412 62.300 -0.025 0.000 0.888 6 V CB 1.964 33.777 31.823 -0.017 0.000 0.995 6 V HN 1.010 nan 8.190 nan 0.000 0.429 7 A N 3.089 125.894 122.820 -0.024 0.000 2.545 7 A HA 0.109 4.429 4.320 0.000 0.000 0.253 7 A C 1.058 178.632 177.584 -0.015 0.000 1.074 7 A CA 0.308 52.332 52.037 -0.021 0.000 0.760 7 A CB -0.346 18.641 19.000 -0.021 0.000 1.005 7 A HN 0.953 nan 8.150 nan 0.000 0.506 8 N N 1.344 120.036 118.700 -0.013 0.000 2.412 8 N HA -0.019 4.721 4.740 0.000 0.000 0.184 8 N C 0.240 175.745 175.510 -0.008 0.000 1.101 8 N CA 0.715 53.760 53.050 -0.009 0.000 0.881 8 N CB 0.124 38.606 38.487 -0.008 0.000 0.969 8 N HN 0.927 nan 8.380 nan 0.000 0.459 9 Q N -0.536 119.258 119.800 -0.009 0.000 2.687 9 Q HA 0.252 4.592 4.340 0.000 0.000 0.295 9 Q C -1.358 174.637 176.000 -0.009 0.000 0.920 9 Q CA -0.914 54.885 55.803 -0.007 0.000 0.766 9 Q CB 1.028 29.763 28.738 -0.005 0.000 1.467 9 Q HN -0.042 nan 8.270 nan 0.000 0.415 10 L N 1.405 122.623 121.223 -0.009 0.000 2.499 10 L HA 0.361 4.701 4.340 0.000 0.000 0.273 10 L C -1.183 175.681 176.870 -0.011 0.000 1.195 10 L CA 0.488 55.322 54.840 -0.010 0.000 0.882 10 L CB 0.319 42.372 42.059 -0.009 0.000 1.133 10 L HN 0.604 nan 8.230 nan 0.000 0.483 11 I N 7.382 127.943 120.570 -0.015 0.000 2.359 11 I HA 0.347 4.518 4.170 0.000 0.000 0.284 11 I C -2.109 173.995 176.117 -0.021 0.000 1.018 11 I CA -1.941 59.349 61.300 -0.018 0.000 1.173 11 I CB 1.141 39.127 38.000 -0.023 0.000 1.326 11 I HN 0.531 nan 8.210 nan 0.000 0.462 12 P HA 0.080 nan 4.420 nan 0.000 0.269 12 P C 0.182 177.462 177.300 -0.032 0.000 1.209 12 P CA -0.249 62.838 63.100 -0.021 0.000 0.776 12 P CB 0.754 32.445 31.700 -0.016 0.000 0.876 13 I N 2.609 123.160 120.570 -0.031 0.000 2.919 13 I HA -0.233 3.937 4.170 0.000 0.000 0.303 13 I C 0.411 176.494 176.117 -0.056 0.000 1.221 13 I CA 0.814 62.090 61.300 -0.040 0.000 1.444 13 I CB -0.381 37.601 38.000 -0.029 0.000 1.331 13 I HN 0.612 nan 8.210 nan 0.000 0.572 14 N N 2.178 120.830 118.700 -0.080 0.000 2.828 14 N HA -0.178 4.562 4.740 0.000 0.000 0.248 14 N C -0.439 174.953 175.510 -0.196 0.000 1.044 14 N CA 0.845 53.817 53.050 -0.130 0.000 0.851 14 N CB -1.256 37.176 38.487 -0.091 0.000 1.136 14 N HN 0.651 nan 8.380 nan 0.000 0.572 15 T N 0.801 115.272 114.554 -0.139 0.000 2.919 15 T HA 0.046 4.397 4.350 0.000 0.000 0.302 15 T C 0.094 174.682 174.700 -0.186 0.000 1.031 15 T CA 0.012 62.042 62.100 -0.116 0.000 1.127 15 T CB 0.491 69.335 68.868 -0.040 0.000 0.952 15 T HN 0.101 nan 8.240 nan 0.000 0.540 16 H N 2.737 121.806 119.070 -0.001 0.000 2.620 16 H HA 0.241 4.796 4.556 -0.001 0.000 0.313 16 H C 0.270 175.596 175.328 -0.003 0.000 1.075 16 H CA -0.372 55.676 56.048 -0.000 0.000 1.397 16 H CB 0.590 30.353 29.762 0.002 0.000 1.446 16 H HN 0.395 nan 8.280 nan 0.000 0.493 17 L N 3.320 124.597 121.223 0.090 0.000 2.453 17 L HA 0.049 4.389 4.340 0.000 0.000 0.272 17 L C 1.212 178.110 176.870 0.047 0.000 1.182 17 L CA 0.114 54.980 54.840 0.044 0.000 0.858 17 L CB 0.457 42.527 42.059 0.019 0.000 1.120 17 L HN 0.679 nan 8.230 nan 0.000 0.474 18 T N -0.651 113.920 114.554 0.030 0.000 2.940 18 T HA 0.336 4.686 4.350 0.000 0.000 0.288 18 T C 0.757 175.464 174.700 0.011 0.000 1.045 18 T CA -0.940 61.173 62.100 0.022 0.000 1.018 18 T CB 1.484 70.363 68.868 0.019 0.000 1.151 18 T HN 0.266 nan 8.240 nan 0.000 0.529 19 L N 1.738 122.966 121.223 0.009 0.000 2.141 19 L HA 0.018 4.358 4.340 0.000 0.000 0.209 19 L C 2.835 179.706 176.870 0.002 0.000 1.094 19 L CA 1.638 56.481 54.840 0.005 0.000 0.763 19 L CB -0.998 41.064 42.059 0.005 0.000 0.908 19 L HN 0.808 nan 8.230 nan 0.000 0.437 20 V N -4.177 115.739 119.914 0.003 0.000 2.913 20 V HA -0.189 3.931 4.120 0.000 0.000 0.260 20 V C 2.065 178.158 176.094 -0.001 0.000 1.098 20 V CA 1.252 63.553 62.300 0.001 0.000 1.121 20 V CB -0.851 30.973 31.823 0.002 0.000 0.714 20 V HN 0.386 nan 8.190 nan 0.000 0.487 21 M N -0.177 119.423 119.600 -0.002 0.000 2.558 21 M HA 0.345 4.825 4.480 0.000 0.000 0.255 21 M C 0.474 176.768 176.300 -0.011 0.000 1.113 21 M CA 0.974 56.270 55.300 -0.005 0.000 1.097 21 M CB 0.081 32.678 32.600 -0.005 0.000 1.426 21 M HN 0.336 nan 8.290 nan 0.000 0.488 22 M N 0.977 120.571 119.600 -0.010 0.000 2.190 22 M HA 0.395 4.875 4.480 0.000 0.000 0.312 22 M C -0.322 175.970 176.300 -0.012 0.000 0.990 22 M CA -0.493 54.798 55.300 -0.015 0.000 0.927 22 M CB 2.116 34.705 32.600 -0.019 0.000 1.571 22 M HN 0.106 nan 8.290 nan 0.000 0.427 23 R N 0.729 121.221 120.500 -0.013 0.000 2.923 23 R HA 0.816 5.156 4.340 0.000 0.000 0.252 23 R C -0.805 175.488 176.300 -0.012 0.000 1.130 23 R CA -0.865 55.228 56.100 -0.010 0.000 1.043 23 R CB 1.684 31.979 30.300 -0.009 0.000 1.205 23 R HN 0.528 nan 8.270 nan 0.000 0.495 24 S N -0.550 115.145 115.700 -0.008 0.000 2.454 24 S HA 0.345 4.815 4.470 0.000 0.000 0.306 24 S C -1.154 173.442 174.600 -0.007 0.000 1.100 24 S CA -0.545 57.650 58.200 -0.008 0.000 1.087 24 S CB 0.908 64.106 63.200 -0.004 0.000 1.019 24 S HN 0.634 nan 8.310 nan 0.000 0.480 25 E N 2.972 123.167 120.200 -0.007 0.000 2.375 25 E HA 0.386 4.736 4.350 0.000 0.000 0.280 25 E C -1.744 174.853 176.600 -0.005 0.000 0.972 25 E CA -0.735 55.662 56.400 -0.006 0.000 0.782 25 E CB 1.751 31.447 29.700 -0.007 0.000 1.229 25 E HN 0.466 nan 8.360 nan 0.000 0.439 26 V N 4.224 124.136 119.914 -0.003 0.000 2.372 26 V HA 0.288 4.408 4.120 0.000 0.000 0.261 26 V C 0.064 176.156 176.094 -0.003 0.000 1.055 26 V CA -0.100 62.199 62.300 -0.002 0.000 0.930 26 V CB 0.280 32.102 31.823 -0.001 0.000 1.031 26 V HN 0.440 nan 8.190 nan 0.000 0.479 27 V N 2.431 122.342 119.914 -0.004 0.000 3.102 27 V HA 0.925 5.045 4.120 0.000 0.000 0.312 27 V C -0.276 175.816 176.094 -0.003 0.000 1.135 27 V CA -0.745 61.553 62.300 -0.004 0.000 1.022 27 V CB 2.412 34.231 31.823 -0.007 0.000 1.056 27 V HN 0.705 nan 8.190 nan 0.000 0.436 28 T N 0.464 115.016 114.554 -0.003 0.000 2.848 28 T HA 0.742 5.092 4.350 0.000 0.000 0.285 28 T C -2.155 172.544 174.700 -0.003 0.000 0.995 28 T CA -1.008 61.091 62.100 -0.002 0.000 0.970 28 T CB 1.155 70.023 68.868 -0.001 0.000 0.976 28 T HN 0.988 nan 8.240 nan 0.000 0.441 29 P HA 0.367 nan 4.420 nan 0.000 0.272 29 P C -0.034 177.265 177.300 -0.001 0.000 1.230 29 P CA -0.622 62.477 63.100 -0.001 0.000 0.788 29 P CB 0.533 32.233 31.700 0.000 0.000 0.949 30 V N -1.431 118.484 119.914 0.001 0.000 2.649 30 V HA 0.678 4.798 4.120 0.000 0.000 0.292 30 V C 0.599 176.693 176.094 0.001 0.000 1.055 30 V CA 0.101 62.402 62.300 0.001 0.000 1.023 30 V CB 0.499 32.325 31.823 0.006 0.000 0.992 30 V HN 0.863 nan 8.190 nan 0.000 0.480 31 G N 2.929 111.725 108.800 -0.006 0.000 3.039 31 G HA2 0.575 4.535 3.960 0.000 0.000 0.159 31 G HA3 0.575 4.535 3.960 0.000 0.000 0.159 31 G C -0.137 174.755 174.900 -0.014 0.000 1.284 31 G CA -1.325 43.766 45.100 -0.015 0.000 0.996 31 G HN 0.835 nan 8.290 nan 0.000 0.592 32 I N 2.532 123.070 120.570 -0.052 0.000 2.752 32 I HA 0.056 4.226 4.170 0.000 0.000 0.289 32 I C -1.924 174.180 176.117 -0.022 0.000 1.197 32 I CA -0.908 60.354 61.300 -0.063 0.000 1.432 32 I CB 0.942 38.802 38.000 -0.234 0.000 1.359 32 I HN 0.109 nan 8.210 nan 0.000 0.571 33 P HA -0.045 nan 4.420 nan 0.000 0.265 33 P C 0.298 177.603 177.300 0.009 0.000 1.193 33 P CA 0.080 63.193 63.100 0.021 0.000 0.765 33 P CB 0.844 32.569 31.700 0.042 0.000 0.823 34 A N 4.339 127.160 122.820 0.003 0.000 2.032 34 A HA -0.254 4.066 4.320 0.000 0.000 0.221 34 A C 1.868 179.456 177.584 0.008 0.000 1.165 34 A CA 1.974 54.011 52.037 -0.000 0.000 0.645 34 A CB -1.097 17.903 19.000 -0.000 0.000 0.807 34 A HN 0.724 nan 8.150 nan 0.000 0.453 35 E N -0.364 119.846 120.200 0.017 0.000 2.204 35 E HA -0.214 4.136 4.350 0.000 0.000 0.195 35 E C 0.570 177.189 176.600 0.031 0.000 0.990 35 E CA 1.277 57.690 56.400 0.022 0.000 0.821 35 E CB -0.373 29.342 29.700 0.025 0.000 0.750 35 E HN 0.465 nan 8.360 nan 0.000 0.477 36 D N 0.686 121.111 120.400 0.042 0.000 2.363 36 D HA 0.048 4.688 4.640 0.000 0.000 0.220 36 D C 1.742 178.064 176.300 0.037 0.000 0.994 36 D CA 0.228 54.266 54.000 0.063 0.000 0.890 36 D CB -0.051 40.817 40.800 0.114 0.000 0.906 36 D HN 0.304 nan 8.370 nan 0.000 0.530 37 I N 1.473 122.051 120.570 0.013 0.000 2.185 37 I HA -0.268 3.902 4.170 0.000 0.000 0.246 37 I C -0.614 175.511 176.117 0.015 0.000 1.088 37 I CA 1.277 62.578 61.300 0.003 0.000 1.347 37 I CB -1.252 36.747 38.000 -0.002 0.000 1.041 37 I HN 0.044 nan 8.210 nan 0.000 0.415 38 P HA -0.217 nan 4.420 nan 0.000 0.217 38 P C 1.413 178.734 177.300 0.036 0.000 1.162 38 P CA 1.754 64.869 63.100 0.025 0.000 0.901 38 P CB -0.130 31.584 31.700 0.024 0.000 0.793 39 R N -0.828 119.703 120.500 0.052 0.000 2.127 39 R HA -0.080 4.260 4.340 0.000 0.000 0.238 39 R C 2.267 178.616 176.300 0.083 0.000 1.134 39 R CA 1.071 57.216 56.100 0.075 0.000 0.975 39 R CB -0.953 29.418 30.300 0.118 0.000 0.865 39 R HN 0.275 nan 8.270 nan 0.000 0.447 40 L N 0.707 121.966 121.223 0.060 0.000 2.395 40 L HA 0.021 4.361 4.340 0.000 0.000 0.218 40 L C 0.555 177.447 176.870 0.037 0.000 1.130 40 L CA 0.004 54.867 54.840 0.039 0.000 0.826 40 L CB -0.030 42.019 42.059 -0.017 0.000 0.941 40 L HN -0.067 nan 8.230 nan 0.000 0.451 41 V N 0.474 120.408 119.914 0.034 0.000 2.599 41 V HA -0.048 4.072 4.120 0.000 0.000 0.300 41 V C 1.222 177.343 176.094 0.046 0.000 1.034 41 V CA 0.861 63.181 62.300 0.034 0.000 1.115 41 V CB 1.019 32.856 31.823 0.023 0.000 0.934 41 V HN 0.583 nan 8.190 nan 0.000 0.485 42 S N 2.052 117.788 115.700 0.060 0.000 2.857 42 S HA -0.183 4.287 4.470 0.000 0.000 0.268 42 S C 0.211 174.908 174.600 0.161 0.000 1.297 42 S CA 1.114 59.364 58.200 0.083 0.000 1.280 42 S CB -1.124 62.091 63.200 0.025 0.000 1.562 42 S HN 0.698 nan 8.310 nan 0.000 0.661 43 M N 0.929 120.603 119.600 0.123 0.000 2.291 43 M HA 0.368 4.848 4.480 0.000 0.000 0.324 43 M C 0.313 176.664 176.300 0.085 0.000 1.148 43 M CA 0.084 55.456 55.300 0.120 0.000 1.104 43 M CB 0.867 33.519 32.600 0.085 0.000 1.483 43 M HN 0.273 nan 8.290 nan 0.000 0.467 44 Q N 1.674 121.485 119.800 0.019 0.000 2.282 44 Q HA 0.535 4.876 4.340 0.000 0.000 0.260 44 Q C -1.130 174.823 176.000 -0.079 0.000 0.964 44 Q CA -0.850 54.878 55.803 -0.126 0.000 0.880 44 Q CB 1.680 30.267 28.738 -0.251 0.000 1.286 44 Q HN 0.648 nan 8.270 nan 0.000 0.445 45 V N 1.727 121.586 119.914 -0.091 0.000 2.732 45 V HA 0.272 4.392 4.120 0.000 0.000 0.297 45 V C 0.429 176.486 176.094 -0.062 0.000 1.060 45 V CA 0.022 62.284 62.300 -0.063 0.000 1.038 45 V CB 1.193 32.982 31.823 -0.057 0.000 1.003 45 V HN 1.022 nan 8.190 nan 0.000 0.481 46 N N 2.618 121.294 118.700 -0.041 0.000 2.235 46 N HA 0.185 4.925 4.740 0.000 0.000 0.209 46 N C 0.308 175.801 175.510 -0.028 0.000 1.122 46 N CA -0.649 52.381 53.050 -0.034 0.000 0.845 46 N CB 0.499 38.975 38.487 -0.019 0.000 1.004 46 N HN 0.907 nan 8.380 nan 0.000 0.499 47 R N -1.158 119.323 120.500 -0.031 0.000 2.733 47 R HA 0.619 4.959 4.340 0.000 0.000 0.272 47 R C -1.613 174.670 176.300 -0.028 0.000 1.029 47 R CA -0.884 55.200 56.100 -0.025 0.000 0.888 47 R CB 0.783 31.071 30.300 -0.020 0.000 1.251 47 R HN -0.090 nan 8.270 nan 0.000 0.464 48 A N 1.061 123.867 122.820 -0.023 0.000 2.425 48 A HA 0.462 4.782 4.320 0.000 0.000 0.249 48 A C -0.205 177.366 177.584 -0.022 0.000 1.084 48 A CA -0.455 51.569 52.037 -0.022 0.000 0.781 48 A CB 0.588 19.577 19.000 -0.017 0.000 1.019 48 A HN 0.385 nan 8.150 nan 0.000 0.490 49 V N 5.436 125.336 119.914 -0.023 0.000 2.325 49 V HA 0.264 4.384 4.120 0.000 0.000 0.280 49 V C -2.373 173.710 176.094 -0.019 0.000 1.016 49 V CA -1.495 60.791 62.300 -0.023 0.000 0.818 49 V CB 1.064 32.870 31.823 -0.029 0.000 1.019 49 V HN 0.762 nan 8.190 nan 0.000 0.434 50 P HA 0.038 nan 4.420 nan 0.000 0.268 50 P C -0.134 177.158 177.300 -0.013 0.000 1.208 50 P CA -0.355 62.737 63.100 -0.013 0.000 0.777 50 P CB 0.495 32.188 31.700 -0.011 0.000 0.875 51 L N 2.204 123.420 121.223 -0.011 0.000 2.578 51 L HA 0.240 4.580 4.340 0.000 0.000 0.279 51 L C 1.339 178.203 176.870 -0.011 0.000 1.227 51 L CA 1.903 56.737 54.840 -0.010 0.000 0.900 51 L CB -1.213 40.841 42.059 -0.008 0.000 1.144 51 L HN 0.766 nan 8.230 nan 0.000 0.496 52 G N 1.917 110.710 108.800 -0.012 0.000 2.176 52 G HA2 -0.263 3.698 3.960 0.000 0.000 0.253 52 G HA3 -0.263 3.698 3.960 0.000 0.000 0.253 52 G C 0.347 175.239 174.900 -0.013 0.000 0.979 52 G CA 0.402 45.495 45.100 -0.011 0.000 0.641 52 G HN 1.174 nan 8.290 nan 0.000 0.530 53 T N -0.620 113.924 114.554 -0.016 0.000 2.882 53 T HA 0.588 4.938 4.350 0.000 0.000 0.287 53 T C 0.358 175.045 174.700 -0.022 0.000 0.992 53 T CA 0.372 62.462 62.100 -0.017 0.000 1.076 53 T CB 1.748 70.605 68.868 -0.018 0.000 0.961 53 T HN 0.341 nan 8.240 nan 0.000 0.490 54 T N 4.158 118.699 114.554 -0.022 0.000 2.853 54 T HA 0.215 4.565 4.350 0.000 0.000 0.298 54 T C 0.163 174.840 174.700 -0.038 0.000 0.978 54 T CA -0.524 61.559 62.100 -0.027 0.000 1.152 54 T CB 0.095 68.950 68.868 -0.021 0.000 0.914 54 T HN 0.521 nan 8.240 nan 0.000 0.539 55 L N 5.585 126.777 121.223 -0.052 0.000 2.369 55 L HA 0.285 4.625 4.340 0.000 0.000 0.279 55 L C 0.027 176.844 176.870 -0.088 0.000 1.108 55 L CA 0.322 55.118 54.840 -0.074 0.000 0.852 55 L CB 0.014 42.016 42.059 -0.095 0.000 1.169 55 L HN 0.557 nan 8.230 nan 0.000 0.452 56 M N 6.667 126.223 119.600 -0.073 0.000 2.478 56 M HA 0.357 4.837 4.480 0.000 0.000 0.327 56 M C -1.357 174.900 176.300 -0.072 0.000 1.187 56 M CA -2.243 53.023 55.300 -0.056 0.000 1.022 56 M CB 0.837 33.423 32.600 -0.023 0.000 1.629 56 M HN 0.253 nan 8.290 nan 0.000 0.461 57 P HA -0.207 nan 4.420 nan 0.000 0.216 57 P C 0.634 177.993 177.300 0.099 0.000 1.154 57 P CA 1.578 64.732 63.100 0.090 0.000 0.865 57 P CB -0.048 31.794 31.700 0.238 0.000 0.789 58 D N -1.580 118.852 120.400 0.054 0.000 2.371 58 D HA -0.100 4.540 4.640 0.000 0.000 0.221 58 D C 1.455 177.766 176.300 0.017 0.000 0.986 58 D CA 0.787 54.812 54.000 0.042 0.000 0.899 58 D CB -0.908 39.909 40.800 0.029 0.000 0.902 58 D HN 0.257 nan 8.370 nan 0.000 0.530 59 M N 0.114 119.709 119.600 -0.008 0.000 2.556 59 M HA 0.106 4.586 4.480 0.000 0.000 0.245 59 M C -0.071 176.213 176.300 -0.027 0.000 1.128 59 M CA 0.198 55.484 55.300 -0.023 0.000 1.069 59 M CB 1.107 33.682 32.600 -0.041 0.000 1.469 59 M HN -0.205 nan 8.290 nan 0.000 0.494 60 V N 1.445 121.350 119.914 -0.015 0.000 2.378 60 V HA 0.226 4.346 4.120 0.000 0.000 0.288 60 V C -0.178 175.949 176.094 0.055 0.000 1.016 60 V CA -1.086 61.210 62.300 -0.006 0.000 0.840 60 V CB 1.469 33.252 31.823 -0.066 0.000 0.994 60 V HN 0.164 nan 8.190 nan 0.000 0.431 61 K N 3.314 123.735 120.400 0.035 0.000 2.412 61 K HA 0.427 4.747 4.320 0.000 0.000 0.284 61 K C 1.220 177.865 176.600 0.074 0.000 1.046 61 K CA 0.936 57.250 56.287 0.044 0.000 0.999 61 K CB 0.474 32.985 32.500 0.018 0.000 0.941 61 K HN 1.102 nan 8.250 nan 0.000 0.474 62 G N 2.412 111.258 108.800 0.076 0.000 2.176 62 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 62 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 62 G C -0.372 174.590 174.900 0.103 0.000 0.979 62 G CA -0.124 45.019 45.100 0.071 0.000 0.641 62 G HN 0.627 nan 8.290 nan 0.000 0.530 63 Y N 1.670 121.974 120.300 0.006 0.000 2.359 63 Y HA 0.537 5.088 4.550 0.001 0.000 0.330 63 Y C 0.253 176.155 175.900 0.004 0.000 1.143 63 Y CA 0.009 58.112 58.100 0.005 0.000 1.318 63 Y CB 1.015 39.478 38.460 0.004 0.000 1.234 63 Y HN 0.890 nan 8.280 nan 0.000 0.522 64 A N 4.736 127.137 122.820 -0.698 0.000 2.488 64 A HA 0.815 5.135 4.320 0.000 0.000 0.295 64 A C -1.402 175.701 177.584 -0.801 0.000 1.045 64 A CA -0.208 51.486 52.037 -0.572 0.000 0.703 64 A CB 0.565 19.416 19.000 -0.247 0.000 1.271 64 A HN 1.093 nan 8.150 nan 0.000 0.400 65 A N 0.000 122.444 122.820 -0.627 0.000 2.254 65 A HA 0.000 4.320 4.320 0.000 0.000 0.244 65 A CA 0.000 51.811 52.037 -0.377 0.000 0.836 65 A CB 0.000 18.920 19.000 -0.134 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486