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 2jia_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VIGYAA 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 0.000 177.585 177.584 0.002 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 0.605 119.306 118.700 0.002 0.000 2.747 1 N HA -0.069 nan 4.740 nan 0.000 0.252 1 N C -1.159 174.353 175.510 0.003 0.000 1.352 1 N CA 0.028 53.079 53.050 0.002 0.000 0.960 1 N CB -1.244 37.244 38.487 0.002 0.000 1.303 1 N HN 0.117 8.499 8.380 0.002 0.000 0.518 2 Q N 0.860 120.662 119.800 0.003 0.000 2.293 2 Q HA -0.032 nan 4.340 nan 0.000 0.263 2 Q C -1.560 174.441 176.000 0.003 0.000 1.002 2 Q CA -0.273 55.533 55.803 0.004 0.000 0.910 2 Q CB 0.647 29.389 28.738 0.006 0.000 1.185 2 Q HN -0.150 8.041 8.270 0.003 0.081 0.401 3 A N 6.057 128.878 122.820 0.002 0.000 2.304 3 A HA 0.528 nan 4.320 nan 0.000 0.301 3 A C -1.125 176.458 177.584 -0.002 0.000 1.132 3 A CA -1.039 50.998 52.037 -0.000 0.000 0.819 3 A CB 1.547 20.547 19.000 0.000 0.000 1.094 3 A HN 0.335 8.487 8.150 0.004 0.000 0.492 4 S N 0.174 115.869 115.700 -0.007 0.000 2.689 4 S HA 0.757 nan 4.470 nan 0.000 0.306 4 S C -0.846 173.742 174.600 -0.019 0.000 1.104 4 S CA -1.368 56.824 58.200 -0.014 0.000 0.973 4 S CB 2.988 66.177 63.200 -0.018 0.000 1.121 4 S HN 0.472 8.777 8.310 -0.007 0.000 0.523 5 V N 1.256 121.152 119.914 -0.031 0.000 2.555 5 V HA 0.321 nan 4.120 nan 0.000 0.286 5 V C -1.031 175.041 176.094 -0.036 0.000 1.044 5 V CA 0.775 63.054 62.300 -0.035 0.000 1.026 5 V CB -0.358 31.433 31.823 -0.053 0.000 0.981 5 V HN 0.099 8.266 8.190 -0.039 0.000 0.480 6 V N 6.739 126.637 119.914 -0.027 0.000 2.656 6 V HA 0.587 nan 4.120 nan 0.000 0.307 6 V C -1.446 174.634 176.094 -0.022 0.000 1.051 6 V CA -2.025 60.260 62.300 -0.024 0.000 0.893 6 V CB 4.175 35.988 31.823 -0.018 0.000 0.999 6 V HN 0.772 8.948 8.190 -0.023 0.000 0.426 7 A N 6.193 128.999 122.820 -0.023 0.000 2.491 7 A HA 0.016 nan 4.320 nan 0.000 0.261 7 A C -0.415 177.160 177.584 -0.015 0.000 1.101 7 A CA 0.395 52.420 52.037 -0.020 0.000 0.772 7 A CB 0.001 18.990 19.000 -0.020 0.000 1.043 7 A HN 0.689 8.825 8.150 -0.024 0.000 0.501 8 N N 3.638 122.330 118.700 -0.013 0.000 2.353 8 N HA -0.082 nan 4.740 nan 0.000 0.185 8 N C -0.977 174.528 175.510 -0.008 0.000 1.098 8 N CA 0.613 53.657 53.050 -0.010 0.000 0.872 8 N CB 1.038 39.520 38.487 -0.008 0.000 0.970 8 N HN 0.492 8.755 8.380 -0.014 0.109 0.467 9 Q N -5.020 114.774 119.800 -0.009 0.000 2.630 9 Q HA 0.032 nan 4.340 nan 0.000 0.295 9 Q C -2.195 173.800 176.000 -0.009 0.000 0.944 9 Q CA -1.464 54.334 55.803 -0.008 0.000 0.766 9 Q CB 1.935 30.669 28.738 -0.006 0.000 1.471 9 Q HN -0.759 7.444 8.270 -0.011 0.060 0.416 10 L N 0.232 121.450 121.223 -0.008 0.000 2.499 10 L HA 0.006 nan 4.340 nan 0.000 0.273 10 L C -1.119 175.746 176.870 -0.008 0.000 1.195 10 L CA 0.949 55.784 54.840 -0.008 0.000 0.882 10 L CB 0.494 42.548 42.059 -0.007 0.000 1.133 10 L HN 0.191 8.417 8.230 -0.007 0.000 0.483 11 I N 7.450 128.014 120.570 -0.010 0.000 2.328 11 I HA 0.372 nan 4.170 nan 0.000 0.287 11 I C -2.016 174.096 176.117 -0.009 0.000 1.012 11 I CA -3.240 58.053 61.300 -0.010 0.000 1.195 11 I CB 1.541 39.533 38.000 -0.014 0.000 1.350 11 I HN 0.806 8.900 8.210 -0.012 0.109 0.464 12 P HA 0.062 nan 4.420 nan 0.000 0.272 12 P C -0.924 176.373 177.300 -0.005 0.000 1.223 12 P CA -1.048 62.049 63.100 -0.005 0.000 0.784 12 P CB 0.383 32.081 31.700 -0.004 0.000 0.923 13 I N 0.144 120.712 120.570 -0.004 0.000 2.872 13 I HA -0.462 nan 4.170 nan 0.000 0.291 13 I C -0.001 176.115 176.117 -0.001 0.000 1.216 13 I CA 1.467 62.765 61.300 -0.003 0.000 1.424 13 I CB 0.677 38.675 38.000 -0.002 0.000 1.351 13 I HN -0.113 8.094 8.210 -0.004 0.000 0.592 14 N N 4.817 123.517 118.700 -0.000 0.000 2.714 14 N HA -0.454 nan 4.740 nan 0.000 0.252 14 N C -1.571 173.940 175.510 0.002 0.000 1.014 14 N CA 1.701 54.752 53.050 0.002 0.000 0.735 14 N CB -2.160 36.328 38.487 0.002 0.000 0.924 14 N HN 0.208 8.588 8.380 -0.000 0.000 0.540 15 T N -0.594 113.961 114.554 0.001 0.000 2.881 15 T HA 0.167 nan 4.350 nan 0.000 0.290 15 T C -1.395 173.306 174.700 0.001 0.000 1.000 15 T CA -0.761 61.340 62.100 0.001 0.000 0.978 15 T CB 3.134 72.001 68.868 -0.001 0.000 0.997 15 T HN -0.690 7.540 8.240 -0.000 0.011 0.443 16 A N 5.395 128.216 122.820 0.003 0.000 2.524 16 A HA 0.101 nan 4.320 nan 0.000 0.250 16 A C -0.102 177.484 177.584 0.002 0.000 1.078 16 A CA 0.474 52.513 52.037 0.004 0.000 0.761 16 A CB 0.318 19.321 19.000 0.005 0.000 1.012 16 A HN 0.222 8.373 8.150 0.003 0.000 0.500 17 L N 4.722 125.946 121.223 0.002 0.000 2.453 17 L HA -0.036 nan 4.340 nan 0.000 0.272 17 L C 0.265 177.135 176.870 0.001 0.000 1.182 17 L CA 0.411 55.251 54.840 -0.001 0.000 0.858 17 L CB 0.231 42.288 42.059 -0.003 0.000 1.120 17 L HN 0.350 8.582 8.230 0.004 0.000 0.474 18 T N -0.243 114.311 114.554 -0.001 0.000 2.930 18 T HA 0.308 nan 4.350 nan 0.000 0.290 18 T C 1.530 176.229 174.700 -0.001 0.000 1.052 18 T CA -2.103 59.997 62.100 0.000 0.000 1.017 18 T CB 2.888 71.756 68.868 0.000 0.000 1.137 18 T HN -0.285 7.953 8.240 -0.003 0.000 0.511 19 L N 0.061 121.284 121.223 0.000 0.000 2.127 19 L HA -0.261 nan 4.340 nan 0.000 0.211 19 L C 2.413 179.281 176.870 -0.002 0.000 1.089 19 L CA 2.514 57.353 54.840 -0.000 0.000 0.757 19 L CB -1.200 40.859 42.059 0.001 0.000 0.899 19 L HN 0.280 8.511 8.230 0.001 0.000 0.434 20 V N -6.089 113.824 119.914 -0.002 0.000 2.913 20 V HA -0.245 nan 4.120 nan 0.000 0.260 20 V C 0.833 176.924 176.094 -0.005 0.000 1.098 20 V CA 2.351 64.650 62.300 -0.003 0.000 1.121 20 V CB -1.044 30.777 31.823 -0.002 0.000 0.714 20 V HN 0.069 8.258 8.190 -0.001 0.000 0.487 21 M N -2.443 117.154 119.600 -0.006 0.000 2.595 21 M HA -0.043 nan 4.480 nan 0.000 0.248 21 M C -0.447 175.847 176.300 -0.011 0.000 1.119 21 M CA 1.683 56.978 55.300 -0.008 0.000 1.079 21 M CB 0.715 33.309 32.600 -0.009 0.000 1.472 21 M HN -0.583 7.550 8.290 -0.005 0.155 0.501 22 M N -1.768 117.826 119.600 -0.010 0.000 2.259 22 M HA 0.410 nan 4.480 nan 0.000 0.304 22 M C -1.402 174.892 176.300 -0.011 0.000 1.019 22 M CA -0.529 54.763 55.300 -0.013 0.000 0.922 22 M CB 2.868 35.459 32.600 -0.015 0.000 1.600 22 M HN -0.603 7.634 8.290 -0.008 0.049 0.433 23 R N 2.237 122.730 120.500 -0.012 0.000 2.923 23 R HA 0.584 nan 4.340 nan 0.000 0.252 23 R C -1.561 174.733 176.300 -0.010 0.000 1.130 23 R CA -1.865 54.230 56.100 -0.009 0.000 1.043 23 R CB 2.773 33.069 30.300 -0.008 0.000 1.205 23 R HN 0.952 9.214 8.270 -0.014 0.000 0.495 24 S N -0.803 114.893 115.700 -0.007 0.000 2.532 24 S HA 0.804 nan 4.470 nan 0.000 0.301 24 S C -1.133 173.463 174.600 -0.006 0.000 1.083 24 S CA -1.413 56.783 58.200 -0.007 0.000 1.025 24 S CB 1.877 65.074 63.200 -0.004 0.000 1.056 24 S HN 0.051 8.358 8.310 -0.005 0.000 0.494 25 E N 0.687 120.883 120.200 -0.007 0.000 2.392 25 E HA 0.192 nan 4.350 nan 0.000 0.279 25 E C -1.907 174.689 176.600 -0.005 0.000 0.964 25 E CA -0.409 55.987 56.400 -0.006 0.000 0.777 25 E CB 4.497 34.193 29.700 -0.007 0.000 1.249 25 E HN 0.021 8.376 8.360 -0.009 0.000 0.449 26 V N 3.745 123.656 119.914 -0.004 0.000 2.372 26 V HA 0.287 nan 4.120 nan 0.000 0.261 26 V C -0.670 175.422 176.094 -0.004 0.000 1.055 26 V CA 0.572 62.870 62.300 -0.003 0.000 0.930 26 V CB -1.020 30.802 31.823 -0.002 0.000 1.031 26 V HN 0.175 8.362 8.190 -0.003 0.000 0.479 27 V N 3.561 123.472 119.914 -0.005 0.000 3.074 27 V HA 0.690 nan 4.120 nan 0.000 0.314 27 V C -1.287 174.804 176.094 -0.005 0.000 1.117 27 V CA -2.339 59.958 62.300 -0.006 0.000 1.014 27 V CB 3.471 35.289 31.823 -0.009 0.000 1.057 27 V HN 0.045 8.232 8.190 -0.005 0.000 0.438 28 T N -2.313 112.238 114.554 -0.005 0.000 2.881 28 T HA 0.557 nan 4.350 nan 0.000 0.290 28 T C -2.083 172.614 174.700 -0.004 0.000 1.000 28 T CA -2.045 60.053 62.100 -0.004 0.000 0.978 28 T CB 0.771 69.638 68.868 -0.002 0.000 0.997 28 T HN -0.139 8.098 8.240 -0.005 0.000 0.443 29 P HA 0.164 nan 4.420 nan 0.000 0.274 29 P C -1.243 176.054 177.300 -0.005 0.000 1.237 29 P CA -0.652 62.447 63.100 -0.003 0.000 0.793 29 P CB 0.983 32.682 31.700 -0.003 0.000 0.977 30 V N 0.408 120.320 119.914 -0.002 0.000 2.585 30 V HA -0.080 nan 4.120 nan 0.000 0.296 30 V C -0.257 175.833 176.094 -0.006 0.000 1.035 30 V CA 0.440 62.738 62.300 -0.003 0.000 1.084 30 V CB 0.352 32.177 31.823 0.003 0.000 0.953 30 V HN 0.142 8.332 8.190 -0.000 0.000 0.483 31 G N 6.958 115.749 108.800 -0.014 0.000 3.039 31 G HA2 0.463 nan 3.960 nan 0.000 0.159 31 G HA3 0.463 nan 3.960 nan 0.000 0.159 31 G C -1.099 173.783 174.900 -0.030 0.000 1.284 31 G CA -1.666 43.417 45.100 -0.028 0.000 0.996 31 G HN 0.153 8.434 8.290 -0.014 0.000 0.592 32 I N 2.674 123.199 120.570 -0.075 0.000 2.741 32 I HA -0.110 nan 4.170 nan 0.000 0.288 32 I C -1.035 175.068 176.117 -0.025 0.000 1.192 32 I CA -1.120 60.128 61.300 -0.087 0.000 1.426 32 I CB -0.278 37.575 38.000 -0.246 0.000 1.367 32 I HN 0.264 8.412 8.210 -0.103 0.000 0.563 33 P HA -0.088 nan 4.420 nan 0.000 0.266 33 P C -0.262 177.047 177.300 0.015 0.000 1.195 33 P CA 0.039 63.153 63.100 0.023 0.000 0.768 33 P CB 0.070 31.794 31.700 0.041 0.000 0.838 34 A N 4.090 126.914 122.820 0.007 0.000 2.024 34 A HA -0.378 nan 4.320 nan 0.000 0.220 34 A C 2.235 179.827 177.584 0.013 0.000 1.164 34 A CA 3.192 55.231 52.037 0.004 0.000 0.643 34 A CB -0.340 18.661 19.000 0.002 0.000 0.806 34 A HN 0.321 8.475 8.150 0.006 0.000 0.451 35 E N -2.116 118.096 120.200 0.020 0.000 2.209 35 E HA -0.330 nan 4.350 nan 0.000 0.196 35 E C 1.365 177.986 176.600 0.034 0.000 0.993 35 E CA 2.932 59.346 56.400 0.025 0.000 0.819 35 E CB -0.475 29.241 29.700 0.028 0.000 0.745 35 E HN 0.310 8.657 8.360 0.020 0.025 0.477 36 D N -2.377 118.052 120.400 0.049 0.000 2.336 36 D HA 0.072 nan 4.640 nan 0.000 0.229 36 D C 0.834 177.164 176.300 0.051 0.000 1.061 36 D CA 0.526 54.570 54.000 0.073 0.000 0.875 36 D CB -0.149 40.736 40.800 0.142 0.000 0.904 36 D HN -0.297 7.938 8.370 0.044 0.161 0.525 37 I N 0.782 121.367 120.570 0.025 0.000 2.151 37 I HA -0.406 nan 4.170 nan 0.000 0.243 37 I C -1.408 174.722 176.117 0.021 0.000 1.080 37 I CA 5.903 67.211 61.300 0.014 0.000 1.339 37 I CB -2.119 35.884 38.000 0.005 0.000 1.039 37 I HN -0.428 7.643 8.210 0.020 0.151 0.409 38 P HA -0.197 nan 4.420 nan 0.000 0.216 38 P C 1.783 179.101 177.300 0.031 0.000 1.153 38 P CA 2.586 65.699 63.100 0.022 0.000 0.858 38 P CB -0.600 31.112 31.700 0.019 0.000 0.789 39 R N -2.878 117.649 120.500 0.045 0.000 2.081 39 R HA -0.214 nan 4.340 nan 0.000 0.235 39 R C 1.536 177.877 176.300 0.069 0.000 1.131 39 R CA 2.584 58.720 56.100 0.060 0.000 0.960 39 R CB -0.553 29.803 30.300 0.093 0.000 0.856 39 R HN -0.623 7.676 8.270 0.048 0.000 0.436 40 L N -3.875 117.387 121.223 0.066 0.000 2.362 40 L HA -0.146 nan 4.340 nan 0.000 0.219 40 L C 0.193 177.082 176.870 0.031 0.000 1.134 40 L CA 0.796 55.666 54.840 0.051 0.000 0.807 40 L CB 0.127 42.195 42.059 0.015 0.000 0.927 40 L HN -0.663 7.593 8.230 0.061 0.010 0.447 41 V N 0.100 120.029 119.914 0.025 0.000 2.644 41 V HA -0.292 nan 4.120 nan 0.000 0.305 41 V C 0.892 176.998 176.094 0.019 0.000 1.053 41 V CA 1.638 63.948 62.300 0.017 0.000 1.186 41 V CB -1.108 30.724 31.823 0.014 0.000 0.895 41 V HN -0.690 7.381 8.190 0.027 0.135 0.490 42 S N 3.547 119.256 115.700 0.014 0.000 3.270 42 S HA -0.505 nan 4.470 nan 0.000 0.293 42 S C -0.186 174.425 174.600 0.018 0.000 1.278 42 S CA 1.984 60.192 58.200 0.013 0.000 1.038 42 S CB -1.105 62.102 63.200 0.012 0.000 1.218 42 S HN 0.579 8.791 8.310 0.011 0.105 0.659 43 M N 0.484 120.099 119.600 0.024 0.000 2.197 43 M HA -0.013 nan 4.480 nan 0.000 0.305 43 M C -1.298 175.013 176.300 0.018 0.000 1.162 43 M CA 1.407 56.725 55.300 0.030 0.000 1.099 43 M CB 1.448 34.078 32.600 0.050 0.000 1.430 43 M HN -0.383 7.744 8.290 0.025 0.178 0.481 44 Q N -2.125 117.685 119.800 0.018 0.000 2.348 44 Q HA 0.761 nan 4.340 nan 0.000 0.271 44 Q C -1.264 174.740 176.000 0.006 0.000 1.067 44 Q CA -1.428 54.380 55.803 0.009 0.000 0.839 44 Q CB 3.172 31.916 28.738 0.010 0.000 1.354 44 Q HN 0.322 8.607 8.270 0.025 0.000 0.447 45 V N -4.869 115.044 119.914 -0.002 0.000 2.716 45 V HA 0.642 nan 4.120 nan 0.000 0.304 45 V C -0.570 175.522 176.094 -0.002 0.000 1.053 45 V CA -2.940 59.356 62.300 -0.007 0.000 0.984 45 V CB 1.060 32.873 31.823 -0.016 0.000 1.021 45 V HN 0.312 8.500 8.190 -0.003 0.000 0.467 46 N N 1.287 119.986 118.700 -0.002 0.000 2.270 46 N HA 0.085 nan 4.740 nan 0.000 0.198 46 N C -1.012 174.497 175.510 -0.001 0.000 1.117 46 N CA 0.064 53.114 53.050 0.001 0.000 0.845 46 N CB 0.681 39.171 38.487 0.005 0.000 0.980 46 N HN 0.503 8.880 8.380 -0.005 0.000 0.486 47 R N -3.783 116.714 120.500 -0.005 0.000 2.680 47 R HA 0.127 nan 4.340 nan 0.000 0.269 47 R C -2.158 174.138 176.300 -0.008 0.000 1.026 47 R CA -1.415 54.682 56.100 -0.006 0.000 0.889 47 R CB 1.773 32.069 30.300 -0.007 0.000 1.241 47 R HN -0.703 7.494 8.270 -0.007 0.069 0.463 48 A N 1.379 124.195 122.820 -0.007 0.000 2.511 48 A HA 0.026 nan 4.320 nan 0.000 0.242 48 A C -0.654 176.923 177.584 -0.011 0.000 1.069 48 A CA 0.347 52.380 52.037 -0.008 0.000 0.763 48 A CB 0.444 19.441 19.000 -0.006 0.000 1.001 48 A HN 0.274 8.421 8.150 -0.005 0.000 0.498 49 V N 4.918 124.824 119.914 -0.013 0.000 2.334 49 V HA 0.261 nan 4.120 nan 0.000 0.281 49 V C -2.028 174.058 176.094 -0.013 0.000 1.016 49 V CA -2.966 59.325 62.300 -0.016 0.000 0.832 49 V CB 1.322 33.132 31.823 -0.021 0.000 0.999 49 V HN 0.691 8.766 8.190 -0.012 0.107 0.439 50 P HA 0.002 nan 4.420 nan 0.000 0.268 50 P C -0.932 176.362 177.300 -0.011 0.000 1.208 50 P CA -0.377 62.717 63.100 -0.010 0.000 0.777 50 P CB 0.415 32.110 31.700 -0.009 0.000 0.875 51 L N 1.914 123.131 121.223 -0.009 0.000 2.615 51 L HA -0.491 nan 4.340 nan 0.000 0.284 51 L C 0.612 177.476 176.870 -0.010 0.000 1.237 51 L CA 1.549 56.384 54.840 -0.009 0.000 0.905 51 L CB -0.237 41.818 42.059 -0.007 0.000 1.149 51 L HN -0.070 8.156 8.230 -0.008 0.000 0.499 52 G N 6.693 115.487 108.800 -0.011 0.000 2.179 52 G HA2 -0.392 nan 3.960 nan 0.000 0.260 52 G HA3 -0.392 nan 3.960 nan 0.000 0.260 52 G C -0.451 174.441 174.900 -0.013 0.000 0.977 52 G CA 0.356 45.449 45.100 -0.011 0.000 0.641 52 G HN 0.597 8.774 8.290 -0.012 0.105 0.533 53 T N 4.213 118.758 114.554 -0.015 0.000 2.884 53 T HA 0.095 nan 4.350 nan 0.000 0.298 53 T C -0.251 174.436 174.700 -0.023 0.000 0.998 53 T CA 0.791 62.880 62.100 -0.018 0.000 1.124 53 T CB 1.028 69.885 68.868 -0.018 0.000 0.931 53 T HN -0.507 7.665 8.240 -0.015 0.058 0.531 54 T N 7.375 121.915 114.554 -0.024 0.000 2.834 54 T HA 0.064 nan 4.350 nan 0.000 0.298 54 T C -0.528 174.147 174.700 -0.043 0.000 0.966 54 T CA 0.661 62.743 62.100 -0.031 0.000 1.141 54 T CB 0.082 68.934 68.868 -0.026 0.000 0.905 54 T HN 0.318 8.546 8.240 -0.020 0.000 0.535 55 L N 8.390 129.579 121.223 -0.058 0.000 2.369 55 L HA 0.079 nan 4.340 nan 0.000 0.279 55 L C -1.422 175.384 176.870 -0.107 0.000 1.108 55 L CA -0.089 54.700 54.840 -0.085 0.000 0.852 55 L CB 0.585 42.583 42.059 -0.102 0.000 1.169 55 L HN 0.444 8.641 8.230 -0.054 0.000 0.452 56 M N 5.812 125.354 119.600 -0.098 0.000 2.478 56 M HA 0.378 nan 4.480 nan 0.000 0.327 56 M C -0.906 175.312 176.300 -0.136 0.000 1.187 56 M CA -3.329 51.916 55.300 -0.092 0.000 1.022 56 M CB -1.180 31.392 32.600 -0.047 0.000 1.629 56 M HN -0.424 7.816 8.290 -0.083 0.000 0.461 57 P HA -0.248 nan 4.420 nan 0.000 0.216 57 P C 0.637 177.949 177.300 0.020 0.000 1.150 57 P CA 2.964 66.021 63.100 -0.072 0.000 0.843 57 P CB -0.367 31.424 31.700 0.153 0.000 0.787 58 D N -5.051 115.359 120.400 0.016 0.000 2.371 58 D HA -0.165 nan 4.640 nan 0.000 0.221 58 D C 0.987 177.290 176.300 0.006 0.000 0.986 58 D CA 2.253 56.268 54.000 0.025 0.000 0.899 58 D CB -1.389 39.422 40.800 0.018 0.000 0.902 58 D HN 0.619 8.974 8.370 0.004 0.018 0.530 59 M N -1.535 118.050 119.600 -0.025 0.000 2.476 59 M HA -0.028 nan 4.480 nan 0.000 0.262 59 M C -0.748 175.538 176.300 -0.025 0.000 1.111 59 M CA 2.062 57.345 55.300 -0.029 0.000 1.127 59 M CB 1.279 33.850 32.600 -0.047 0.000 1.376 59 M HN -0.449 7.635 8.290 -0.050 0.176 0.465 60 V N -0.356 119.541 119.914 -0.028 0.000 2.370 60 V HA 0.328 nan 4.120 nan 0.000 0.279 60 V C -0.552 175.579 176.094 0.061 0.000 1.029 60 V CA -1.474 60.825 62.300 -0.002 0.000 0.870 60 V CB -0.031 31.756 31.823 -0.059 0.000 0.984 60 V HN -0.739 7.391 8.190 -0.032 0.040 0.451 61 I N 7.050 127.648 120.570 0.047 0.000 2.587 61 I HA -0.219 nan 4.170 nan 0.000 0.284 61 I C 0.698 176.858 176.117 0.071 0.000 1.134 61 I CA 1.432 62.762 61.300 0.050 0.000 1.410 61 I CB -0.261 37.757 38.000 0.031 0.000 1.392 61 I HN 0.629 8.857 8.210 0.030 0.000 0.545 62 G N 5.763 114.608 108.800 0.075 0.000 2.175 62 G HA2 -0.409 nan 3.960 nan 0.000 0.244 62 G HA3 -0.409 nan 3.960 nan 0.000 0.244 62 G C -0.998 173.953 174.900 0.085 0.000 0.982 62 G CA -0.283 44.854 45.100 0.062 0.000 0.641 62 G HN 0.341 8.673 8.290 0.071 0.000 0.527 63 Y N 2.115 122.415 120.300 -0.000 0.000 2.377 63 Y HA -0.123 4.427 4.550 -0.000 0.000 0.330 63 Y C -1.431 174.469 175.900 -0.000 0.000 1.108 63 Y CA 0.339 58.439 58.100 -0.000 0.000 1.308 63 Y CB 0.570 39.030 38.460 -0.000 0.000 1.216 63 Y HN -0.703 7.661 8.280 0.223 0.050 0.518 64 A N 7.093 129.523 122.820 -0.651 0.000 2.455 64 A HA 0.286 nan 4.320 nan 0.000 0.300 64 A C -1.636 175.464 177.584 -0.807 0.000 1.040 64 A CA -0.542 51.180 52.037 -0.524 0.000 0.697 64 A CB 1.372 20.231 19.000 -0.235 0.000 1.265 64 A HN 0.211 7.925 8.150 -0.726 0.000 0.407 65 A N 0.000 122.476 122.820 -0.573 0.000 2.254 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A CA 0.000 51.825 52.037 -0.353 0.000 0.836 65 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 65 A HN 0.000 7.941 8.150 -0.349 0.000 0.486