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 2msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAQASVVANQ LIPINTMLTL 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 0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.001 0.000 1.302 1 A N -1.713 121.108 122.820 0.002 0.000 2.390 1 A HA 0.154 nan 4.320 nan 0.000 0.225 1 A C -0.304 177.282 177.584 0.002 0.000 1.232 1 A CA 0.003 52.041 52.037 0.002 0.000 0.964 1 A CB 0.533 19.534 19.000 0.002 0.000 1.064 1 A HN 0.202 8.353 8.150 0.003 0.000 0.525 2 Q N 0.563 120.365 119.800 0.003 0.000 2.311 2 Q HA -0.111 nan 4.340 nan 0.000 0.272 2 Q C -0.921 175.081 176.000 0.002 0.000 1.012 2 Q CA -0.274 55.532 55.803 0.004 0.000 0.891 2 Q CB 0.469 29.211 28.738 0.006 0.000 1.201 2 Q HN -0.554 7.718 8.270 0.003 0.000 0.391 3 A N 6.040 128.862 122.820 0.002 0.000 2.303 3 A HA 0.623 nan 4.320 nan 0.000 0.317 3 A C -1.260 176.323 177.584 -0.002 0.000 1.149 3 A CA -0.960 51.077 52.037 -0.001 0.000 0.822 3 A CB 1.707 20.707 19.000 -0.000 0.000 1.131 3 A HN 0.403 8.556 8.150 0.004 0.000 0.493 4 S N -0.391 115.304 115.700 -0.008 0.000 2.677 4 S HA 0.763 nan 4.470 nan 0.000 0.304 4 S C -0.833 173.755 174.600 -0.020 0.000 1.108 4 S CA -1.689 56.502 58.200 -0.015 0.000 0.944 4 S CB 3.051 66.239 63.200 -0.019 0.000 1.127 4 S HN 0.531 8.731 8.310 -0.008 0.106 0.511 5 V N 1.537 121.432 119.914 -0.032 0.000 2.470 5 V HA 0.346 nan 4.120 nan 0.000 0.276 5 V C -1.129 174.943 176.094 -0.037 0.000 1.040 5 V CA 0.679 62.957 62.300 -0.037 0.000 1.008 5 V CB -0.773 31.015 31.823 -0.057 0.000 0.990 5 V HN 0.186 8.351 8.190 -0.041 0.000 0.477 6 V N 4.176 124.074 119.914 -0.028 0.000 2.823 6 V HA 0.926 nan 4.120 nan 0.000 0.312 6 V C -2.044 174.036 176.094 -0.023 0.000 1.072 6 V CA -3.193 59.092 62.300 -0.026 0.000 0.937 6 V CB 4.795 36.606 31.823 -0.019 0.000 1.013 6 V HN 0.531 8.708 8.190 -0.023 0.000 0.430 7 A N 4.646 127.452 122.820 -0.023 0.000 2.491 7 A HA 0.092 nan 4.320 nan 0.000 0.261 7 A C -0.649 176.926 177.584 -0.014 0.000 1.101 7 A CA 0.125 52.151 52.037 -0.019 0.000 0.772 7 A CB 0.197 19.185 19.000 -0.019 0.000 1.043 7 A HN 0.568 8.703 8.150 -0.024 0.000 0.501 8 N N 3.362 122.054 118.700 -0.012 0.000 2.412 8 N HA -0.088 nan 4.740 nan 0.000 0.184 8 N C -0.890 174.615 175.510 -0.008 0.000 1.101 8 N CA 0.771 53.816 53.050 -0.009 0.000 0.881 8 N CB 1.023 39.505 38.487 -0.008 0.000 0.969 8 N HN 0.484 8.745 8.380 -0.013 0.111 0.459 9 Q N -5.365 114.429 119.800 -0.009 0.000 2.630 9 Q HA 0.029 nan 4.340 nan 0.000 0.295 9 Q C -2.117 173.878 176.000 -0.009 0.000 0.944 9 Q CA -1.714 54.084 55.803 -0.008 0.000 0.766 9 Q CB 2.141 30.875 28.738 -0.006 0.000 1.471 9 Q HN -0.664 7.548 8.270 -0.011 0.052 0.416 10 L N 1.278 122.497 121.223 -0.007 0.000 2.455 10 L HA 0.101 nan 4.340 nan 0.000 0.272 10 L C -1.117 175.748 176.870 -0.008 0.000 1.174 10 L CA 0.446 55.282 54.840 -0.008 0.000 0.869 10 L CB 0.294 42.349 42.059 -0.006 0.000 1.130 10 L HN 0.183 8.409 8.230 -0.006 0.000 0.474 11 I N 7.806 128.370 120.570 -0.010 0.000 2.330 11 I HA 0.329 nan 4.170 nan 0.000 0.286 11 I C -1.937 174.175 176.117 -0.008 0.000 1.025 11 I CA -3.261 58.034 61.300 -0.009 0.000 1.197 11 I CB 1.414 39.407 38.000 -0.013 0.000 1.358 11 I HN 0.857 8.955 8.210 -0.011 0.106 0.467 12 P HA -0.030 nan 4.420 nan 0.000 0.269 12 P C -0.443 176.854 177.300 -0.005 0.000 1.215 12 P CA -0.819 62.278 63.100 -0.005 0.000 0.780 12 P CB 0.314 32.012 31.700 -0.004 0.000 0.898 13 I N 0.684 121.252 120.570 -0.004 0.000 2.775 13 I HA -0.510 nan 4.170 nan 0.000 0.290 13 I C -0.258 175.858 176.117 -0.002 0.000 1.203 13 I CA 1.726 63.025 61.300 -0.003 0.000 1.433 13 I CB 0.244 38.243 38.000 -0.002 0.000 1.354 13 I HN -0.119 8.089 8.210 -0.004 0.000 0.579 14 N N 3.609 122.308 118.700 -0.001 0.000 2.741 14 N HA -0.403 nan 4.740 nan 0.000 0.251 14 N C -0.880 174.631 175.510 0.001 0.000 1.112 14 N CA 1.258 54.309 53.050 0.001 0.000 0.750 14 N CB -1.133 37.355 38.487 0.002 0.000 1.119 14 N HN 0.106 8.485 8.380 -0.002 0.000 0.561 15 T N 0.765 115.318 114.554 -0.001 0.000 2.897 15 T HA 0.127 nan 4.350 nan 0.000 0.294 15 T C -0.559 174.141 174.700 0.000 0.000 1.004 15 T CA 0.844 62.944 62.100 -0.001 0.000 1.106 15 T CB 1.108 69.975 68.868 -0.003 0.000 0.949 15 T HN -0.567 7.628 8.240 -0.002 0.043 0.520 16 M N 3.277 122.878 119.600 0.002 0.000 2.162 16 M HA 0.177 nan 4.480 nan 0.000 0.356 16 M C -0.039 176.262 176.300 0.002 0.000 1.303 16 M CA 0.453 55.755 55.300 0.004 0.000 1.116 16 M CB 0.532 33.135 32.600 0.005 0.000 1.632 16 M HN 0.193 8.484 8.290 0.002 0.000 0.469 17 L N 4.597 125.821 121.223 0.002 0.000 2.456 17 L HA 0.099 nan 4.340 nan 0.000 0.272 17 L C -0.142 176.729 176.870 0.001 0.000 1.189 17 L CA 0.392 55.231 54.840 -0.002 0.000 0.846 17 L CB 0.156 42.212 42.059 -0.004 0.000 1.111 17 L HN 0.541 8.773 8.230 0.004 0.000 0.475 18 T N -1.070 113.483 114.554 -0.001 0.000 2.926 18 T HA 0.305 nan 4.350 nan 0.000 0.289 18 T C 1.431 176.131 174.700 -0.001 0.000 1.054 18 T CA -1.989 60.112 62.100 0.001 0.000 1.015 18 T CB 2.896 71.764 68.868 0.000 0.000 1.167 18 T HN -0.304 7.934 8.240 -0.003 0.000 0.526 19 L N -0.388 120.835 121.223 0.001 0.000 2.131 19 L HA -0.187 nan 4.340 nan 0.000 0.210 19 L C 2.482 179.351 176.870 -0.002 0.000 1.092 19 L CA 2.277 57.117 54.840 -0.000 0.000 0.759 19 L CB -0.764 41.296 42.059 0.002 0.000 0.903 19 L HN 0.202 8.433 8.230 0.002 0.000 0.435 20 V N -0.827 119.086 119.914 -0.002 0.000 2.720 20 V HA -0.279 nan 4.120 nan 0.000 0.256 20 V C 0.519 176.610 176.094 -0.005 0.000 1.082 20 V CA 2.255 64.553 62.300 -0.003 0.000 1.101 20 V CB -0.369 31.453 31.823 -0.002 0.000 0.693 20 V HN -0.082 8.108 8.190 -0.001 0.000 0.479 21 M N -4.217 115.380 119.600 -0.006 0.000 2.558 21 M HA -0.087 nan 4.480 nan 0.000 0.255 21 M C -0.206 176.087 176.300 -0.011 0.000 1.113 21 M CA 1.324 56.618 55.300 -0.008 0.000 1.097 21 M CB 0.744 33.339 32.600 -0.009 0.000 1.426 21 M HN -0.828 7.307 8.290 -0.005 0.153 0.488 22 M N -1.679 117.914 119.600 -0.011 0.000 2.190 22 M HA 0.377 nan 4.480 nan 0.000 0.312 22 M C -1.272 175.021 176.300 -0.011 0.000 0.990 22 M CA -0.529 54.763 55.300 -0.014 0.000 0.927 22 M CB 2.574 35.165 32.600 -0.016 0.000 1.571 22 M HN -0.631 7.605 8.290 -0.008 0.049 0.427 23 R N 3.192 123.684 120.500 -0.012 0.000 2.875 23 R HA 0.574 nan 4.340 nan 0.000 0.251 23 R C -1.620 174.673 176.300 -0.011 0.000 1.123 23 R CA -2.086 54.008 56.100 -0.009 0.000 1.064 23 R CB 2.720 33.015 30.300 -0.008 0.000 1.205 23 R HN 0.960 9.222 8.270 -0.015 0.000 0.503 24 S N -0.416 115.280 115.700 -0.008 0.000 2.478 24 S HA 0.533 nan 4.470 nan 0.000 0.312 24 S C -1.158 173.438 174.600 -0.006 0.000 1.094 24 S CA -1.027 57.169 58.200 -0.007 0.000 1.081 24 S CB 0.670 63.868 63.200 -0.004 0.000 1.007 24 S HN 0.071 8.377 8.310 -0.006 0.000 0.475 25 E N 5.702 125.897 120.200 -0.007 0.000 2.390 25 E HA 0.214 nan 4.350 nan 0.000 0.277 25 E C -1.749 174.848 176.600 -0.006 0.000 0.939 25 E CA -0.886 55.510 56.400 -0.006 0.000 0.769 25 E CB 4.755 34.451 29.700 -0.007 0.000 1.251 25 E HN 0.102 8.456 8.360 -0.009 0.000 0.450 26 V N 3.517 123.428 119.914 -0.004 0.000 2.356 26 V HA 0.290 nan 4.120 nan 0.000 0.258 26 V C -0.522 175.569 176.094 -0.004 0.000 1.065 26 V CA -0.106 62.192 62.300 -0.003 0.000 0.935 26 V CB -1.372 30.450 31.823 -0.002 0.000 1.061 26 V HN 0.243 8.431 8.190 -0.004 0.000 0.484 27 V N 3.155 123.066 119.914 -0.005 0.000 3.074 27 V HA 0.502 nan 4.120 nan 0.000 0.314 27 V C -1.508 174.583 176.094 -0.005 0.000 1.117 27 V CA -2.265 60.032 62.300 -0.006 0.000 1.014 27 V CB 2.758 34.575 31.823 -0.009 0.000 1.057 27 V HN -0.334 7.853 8.190 -0.006 0.000 0.438 28 T N -3.529 111.022 114.554 -0.005 0.000 2.886 28 T HA 0.550 nan 4.350 nan 0.000 0.292 28 T C -1.670 173.027 174.700 -0.005 0.000 1.012 28 T CA -2.714 59.384 62.100 -0.004 0.000 0.982 28 T CB 0.679 69.546 68.868 -0.003 0.000 1.018 28 T HN 0.014 8.251 8.240 -0.005 0.000 0.451 29 P HA 0.121 nan 4.420 nan 0.000 0.271 29 P C -0.901 176.395 177.300 -0.006 0.000 1.233 29 P CA -0.655 62.443 63.100 -0.004 0.000 0.789 29 P CB 0.620 32.318 31.700 -0.003 0.000 0.951 30 V N -6.370 113.542 119.914 -0.004 0.000 2.649 30 V HA 0.373 nan 4.120 nan 0.000 0.292 30 V C -1.000 175.089 176.094 -0.009 0.000 1.055 30 V CA -1.227 61.071 62.300 -0.005 0.000 1.023 30 V CB 1.043 32.866 31.823 0.001 0.000 0.992 30 V HN -0.116 8.073 8.190 -0.001 0.000 0.480 31 G N 4.594 113.384 108.800 -0.018 0.000 3.039 31 G HA2 0.464 nan 3.960 nan 0.000 0.159 31 G HA3 0.464 nan 3.960 nan 0.000 0.159 31 G C -1.151 173.725 174.900 -0.039 0.000 1.284 31 G CA -1.859 43.220 45.100 -0.034 0.000 0.996 31 G HN 0.105 8.385 8.290 -0.017 0.000 0.592 32 I N 1.864 122.381 120.570 -0.088 0.000 2.752 32 I HA -0.090 nan 4.170 nan 0.000 0.289 32 I C -1.477 174.619 176.117 -0.035 0.000 1.197 32 I CA -0.926 60.311 61.300 -0.105 0.000 1.432 32 I CB 0.010 37.839 38.000 -0.286 0.000 1.359 32 I HN 0.276 8.417 8.210 -0.116 0.000 0.571 33 P HA -0.057 nan 4.420 nan 0.000 0.268 33 P C -0.654 176.654 177.300 0.014 0.000 1.204 33 P CA 0.262 63.375 63.100 0.022 0.000 0.768 33 P CB 0.171 31.898 31.700 0.045 0.000 0.842 34 A N 5.030 127.853 122.820 0.006 0.000 2.032 34 A HA -0.377 nan 4.320 nan 0.000 0.221 34 A C 2.001 179.592 177.584 0.012 0.000 1.165 34 A CA 3.220 55.260 52.037 0.004 0.000 0.645 34 A CB -0.299 18.702 19.000 0.002 0.000 0.807 34 A HN 0.358 8.511 8.150 0.005 0.000 0.453 35 E N -2.675 117.537 120.200 0.020 0.000 2.265 35 E HA -0.275 nan 4.350 nan 0.000 0.196 35 E C 1.258 177.878 176.600 0.034 0.000 0.996 35 E CA 2.494 58.908 56.400 0.024 0.000 0.832 35 E CB -0.729 28.985 29.700 0.025 0.000 0.756 35 E HN 0.319 8.636 8.360 0.021 0.055 0.491 36 D N -2.574 117.855 120.400 0.048 0.000 2.349 36 D HA 0.063 nan 4.640 nan 0.000 0.224 36 D C 1.317 177.650 176.300 0.055 0.000 1.029 36 D CA 0.789 54.834 54.000 0.075 0.000 0.879 36 D CB 0.192 41.078 40.800 0.143 0.000 0.906 36 D HN -0.307 7.928 8.370 0.044 0.161 0.528 37 I N 1.027 121.614 120.570 0.027 0.000 2.151 37 I HA -0.338 nan 4.170 nan 0.000 0.243 37 I C -0.573 175.557 176.117 0.022 0.000 1.080 37 I CA 5.891 67.200 61.300 0.015 0.000 1.339 37 I CB -2.153 35.851 38.000 0.006 0.000 1.039 37 I HN -0.396 7.773 8.210 0.022 0.055 0.409 38 P HA -0.161 nan 4.420 nan 0.000 0.219 38 P C 1.343 178.661 177.300 0.031 0.000 1.146 38 P CA 2.399 65.513 63.100 0.023 0.000 0.808 38 P CB -0.760 30.952 31.700 0.019 0.000 0.779 39 R N -2.942 117.586 120.500 0.046 0.000 2.240 39 R HA -0.078 nan 4.340 nan 0.000 0.203 39 R C 1.300 177.644 176.300 0.074 0.000 1.011 39 R CA 1.545 57.680 56.100 0.058 0.000 1.007 39 R CB -0.219 30.125 30.300 0.073 0.000 0.911 39 R HN -0.323 7.828 8.270 0.052 0.150 0.468 40 L N -2.423 118.841 121.223 0.068 0.000 2.418 40 L HA -0.036 nan 4.340 nan 0.000 0.218 40 L C -0.548 176.343 176.870 0.034 0.000 1.125 40 L CA 0.441 55.316 54.840 0.059 0.000 0.835 40 L CB 0.555 42.627 42.059 0.022 0.000 0.953 40 L HN -0.528 7.580 8.230 0.056 0.155 0.454 41 V N -0.543 119.387 119.914 0.026 0.000 2.673 41 V HA -0.274 nan 4.120 nan 0.000 0.303 41 V C 0.567 176.673 176.094 0.019 0.000 1.046 41 V CA 1.906 64.216 62.300 0.017 0.000 1.126 41 V CB -0.776 31.055 31.823 0.014 0.000 0.934 41 V HN -0.705 7.458 8.190 0.028 0.044 0.487 42 S N 3.380 119.089 115.700 0.015 0.000 2.857 42 S HA -0.451 nan 4.470 nan 0.000 0.268 42 S C -0.441 174.170 174.600 0.019 0.000 1.297 42 S CA 1.926 60.134 58.200 0.014 0.000 1.280 42 S CB -0.579 62.630 63.200 0.014 0.000 1.562 42 S HN 0.516 8.833 8.310 0.011 0.000 0.661 43 M N 0.067 119.682 119.600 0.025 0.000 2.288 43 M HA 0.068 nan 4.480 nan 0.000 0.334 43 M C -1.756 174.555 176.300 0.020 0.000 1.150 43 M CA 0.521 55.840 55.300 0.031 0.000 1.118 43 M CB 1.652 34.284 32.600 0.054 0.000 1.501 43 M HN -0.517 7.716 8.290 0.025 0.072 0.462 44 Q N 0.840 120.651 119.800 0.020 0.000 2.256 44 Q HA 0.646 nan 4.340 nan 0.000 0.257 44 Q C -1.339 174.665 176.000 0.007 0.000 0.936 44 Q CA -1.481 54.328 55.803 0.011 0.000 0.903 44 Q CB 2.385 31.130 28.738 0.012 0.000 1.263 44 Q HN 0.331 8.617 8.270 0.026 0.000 0.440 45 V N -0.519 119.394 119.914 -0.001 0.000 2.785 45 V HA 0.574 nan 4.120 nan 0.000 0.300 45 V C -0.604 175.489 176.094 -0.002 0.000 1.062 45 V CA -2.485 59.811 62.300 -0.007 0.000 1.029 45 V CB 0.734 32.548 31.823 -0.015 0.000 1.024 45 V HN 0.089 8.278 8.190 -0.002 0.000 0.477 46 N N 2.574 121.273 118.700 -0.002 0.000 2.230 46 N HA 0.137 nan 4.740 nan 0.000 0.202 46 N C -0.467 175.042 175.510 -0.002 0.000 1.119 46 N CA 0.136 53.187 53.050 0.001 0.000 0.851 46 N CB 0.894 39.384 38.487 0.005 0.000 0.990 46 N HN 0.488 8.765 8.380 -0.005 0.099 0.497 47 R N -3.829 116.668 120.500 -0.005 0.000 2.781 47 R HA 0.119 nan 4.340 nan 0.000 0.269 47 R C -2.080 174.215 176.300 -0.008 0.000 1.025 47 R CA -1.355 54.741 56.100 -0.006 0.000 0.914 47 R CB 1.537 31.833 30.300 -0.007 0.000 1.236 47 R HN -0.775 7.435 8.270 -0.008 0.055 0.465 48 A N -0.008 122.807 122.820 -0.007 0.000 2.477 48 A HA 0.059 nan 4.320 nan 0.000 0.246 48 A C -0.697 176.881 177.584 -0.011 0.000 1.078 48 A CA 0.231 52.263 52.037 -0.008 0.000 0.770 48 A CB 0.484 19.480 19.000 -0.006 0.000 1.011 48 A HN 0.247 8.394 8.150 -0.006 0.000 0.494 49 V N 4.875 124.781 119.914 -0.013 0.000 2.349 49 V HA 0.280 nan 4.120 nan 0.000 0.284 49 V C -2.191 173.895 176.094 -0.013 0.000 1.014 49 V CA -3.029 59.261 62.300 -0.016 0.000 0.826 49 V CB 1.502 33.312 31.823 -0.021 0.000 1.009 49 V HN 0.766 8.836 8.190 -0.012 0.112 0.431 50 P HA 0.045 nan 4.420 nan 0.000 0.270 50 P C -0.602 176.691 177.300 -0.011 0.000 1.223 50 P CA -0.541 62.553 63.100 -0.010 0.000 0.785 50 P CB 0.601 32.296 31.700 -0.009 0.000 0.923 51 L N 0.656 121.874 121.223 -0.009 0.000 2.615 51 L HA -0.591 nan 4.340 nan 0.000 0.284 51 L C 0.552 177.417 176.870 -0.010 0.000 1.237 51 L CA 1.945 56.779 54.840 -0.009 0.000 0.905 51 L CB -0.026 42.029 42.059 -0.007 0.000 1.149 51 L HN -0.032 8.193 8.230 -0.008 0.000 0.499 52 G N 4.891 113.685 108.800 -0.011 0.000 2.179 52 G HA2 -0.323 nan 3.960 nan 0.000 0.260 52 G HA3 -0.323 nan 3.960 nan 0.000 0.260 52 G C -0.311 174.581 174.900 -0.013 0.000 0.977 52 G CA 0.129 45.222 45.100 -0.011 0.000 0.641 52 G HN 0.411 8.588 8.290 -0.012 0.106 0.533 53 T N 4.877 119.422 114.554 -0.015 0.000 2.869 53 T HA 0.068 nan 4.350 nan 0.000 0.295 53 T C -0.138 174.548 174.700 -0.023 0.000 0.987 53 T CA 0.850 62.939 62.100 -0.018 0.000 1.109 53 T CB 0.787 69.645 68.868 -0.018 0.000 0.932 53 T HN -0.379 7.790 8.240 -0.015 0.062 0.518 54 T N 7.446 121.986 114.554 -0.024 0.000 2.870 54 T HA 0.061 nan 4.350 nan 0.000 0.300 54 T C -0.722 173.952 174.700 -0.043 0.000 0.989 54 T CA 0.787 62.868 62.100 -0.031 0.000 1.139 54 T CB 0.138 68.990 68.868 -0.026 0.000 0.920 54 T HN 0.339 8.567 8.240 -0.020 0.000 0.537 55 L N 7.851 129.039 121.223 -0.058 0.000 2.313 55 L HA 0.175 nan 4.340 nan 0.000 0.282 55 L C -1.574 175.232 176.870 -0.106 0.000 1.092 55 L CA -0.402 54.388 54.840 -0.083 0.000 0.831 55 L CB 0.960 42.959 42.059 -0.100 0.000 1.159 55 L HN 0.702 8.898 8.230 -0.056 0.000 0.442 56 M N 5.607 125.148 119.600 -0.098 0.000 2.537 56 M HA 0.413 nan 4.480 nan 0.000 0.324 56 M C -0.972 175.249 176.300 -0.133 0.000 1.187 56 M CA -3.345 51.900 55.300 -0.093 0.000 0.993 56 M CB -1.157 31.415 32.600 -0.047 0.000 1.666 56 M HN -0.414 7.826 8.290 -0.083 0.000 0.461 57 P HA -0.256 nan 4.420 nan 0.000 0.216 57 P C 0.663 177.977 177.300 0.024 0.000 1.154 57 P CA 2.958 66.024 63.100 -0.057 0.000 0.865 57 P CB -0.340 31.448 31.700 0.146 0.000 0.789 58 D N -5.472 114.938 120.400 0.017 0.000 2.371 58 D HA -0.173 nan 4.640 nan 0.000 0.221 58 D C 0.574 176.877 176.300 0.004 0.000 0.986 58 D CA 2.050 56.064 54.000 0.023 0.000 0.899 58 D CB -1.205 39.605 40.800 0.018 0.000 0.902 58 D HN 0.565 8.942 8.370 0.012 0.000 0.530 59 M N -1.806 117.780 119.600 -0.023 0.000 2.502 59 M HA 0.001 nan 4.480 nan 0.000 0.243 59 M C -0.865 175.421 176.300 -0.024 0.000 1.130 59 M CA 1.286 56.571 55.300 -0.026 0.000 1.055 59 M CB 1.093 33.668 32.600 -0.042 0.000 1.457 59 M HN -0.525 7.567 8.290 -0.046 0.171 0.488 60 V N 0.409 120.310 119.914 -0.021 0.000 2.417 60 V HA 0.259 nan 4.120 nan 0.000 0.291 60 V C -0.842 175.284 176.094 0.054 0.000 1.024 60 V CA -1.817 60.484 62.300 0.001 0.000 0.861 60 V CB 0.404 32.204 31.823 -0.039 0.000 0.985 60 V HN -0.756 7.376 8.190 -0.017 0.048 0.436 61 K N 7.567 127.993 120.400 0.044 0.000 2.379 61 K HA 0.011 nan 4.320 nan 0.000 0.284 61 K C 1.007 177.647 176.600 0.066 0.000 1.044 61 K CA 0.667 56.983 56.287 0.048 0.000 0.974 61 K CB 0.141 32.659 32.500 0.030 0.000 0.962 61 K HN 0.824 9.092 8.250 0.030 0.000 0.474 62 G N 3.376 112.215 108.800 0.066 0.000 2.176 62 G HA2 -0.411 nan 3.960 nan 0.000 0.253 62 G HA3 -0.411 nan 3.960 nan 0.000 0.253 62 G C -0.852 174.097 174.900 0.081 0.000 0.979 62 G CA 0.132 45.266 45.100 0.056 0.000 0.641 62 G HN 0.476 8.802 8.290 0.060 0.000 0.530 63 Y N 2.211 122.511 120.300 -0.000 0.000 2.319 63 Y HA -0.095 4.455 4.550 -0.000 0.000 0.328 63 Y C -1.518 174.382 175.900 -0.000 0.000 1.133 63 Y CA 0.263 58.363 58.100 -0.000 0.000 1.265 63 Y CB 0.768 39.228 38.460 -0.000 0.000 1.218 63 Y HN -0.750 7.603 8.280 0.206 0.051 0.508 64 A N 6.622 129.103 122.820 -0.565 0.000 2.513 64 A HA 0.280 nan 4.320 nan 0.000 0.296 64 A C -2.153 174.969 177.584 -0.769 0.000 1.052 64 A CA 0.109 51.842 52.037 -0.506 0.000 0.714 64 A CB 1.394 20.267 19.000 -0.211 0.000 1.279 64 A HN 0.301 8.056 8.150 -0.658 0.000 0.397 65 A N 0.000 122.446 122.820 -0.623 0.000 2.254 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A CA 0.000 51.818 52.037 -0.364 0.000 0.836 65 A CB 0.000 18.761 19.000 -0.398 0.000 0.831 65 A HN 0.000 7.889 8.150 -0.436 0.000 0.486