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 2spg_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINSALTL 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 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 0.001 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N -0.529 118.172 118.700 0.002 0.000 2.388 1 N HA 0.321 5.061 4.740 -0.001 0.000 0.176 1 N C 0.876 176.388 175.510 0.003 0.000 1.062 1 N CA 1.290 54.341 53.050 0.002 0.000 0.895 1 N CB 0.053 38.542 38.487 0.003 0.000 1.018 1 N HN 0.719 nan 8.380 nan 0.000 0.456 2 Q N 1.288 121.090 119.800 0.004 0.000 2.293 2 Q HA 0.608 4.948 4.340 -0.001 0.000 0.263 2 Q C -0.329 175.673 176.000 0.003 0.000 1.002 2 Q CA -0.173 55.632 55.803 0.005 0.000 0.910 2 Q CB 0.789 29.531 28.738 0.006 0.000 1.185 2 Q HN 0.563 nan 8.270 nan 0.000 0.401 3 A N 3.601 126.423 122.820 0.003 0.000 2.304 3 A HA 0.759 5.078 4.320 -0.001 0.000 0.301 3 A C -0.522 177.061 177.584 -0.001 0.000 1.132 3 A CA -0.503 51.534 52.037 0.000 0.000 0.819 3 A CB 1.114 20.114 19.000 -0.000 0.000 1.094 3 A HN 0.772 nan 8.150 nan 0.000 0.492 4 S N -0.408 115.288 115.700 -0.006 0.000 2.648 4 S HA 0.554 5.023 4.470 -0.001 0.000 0.305 4 S C -0.310 174.278 174.600 -0.019 0.000 1.094 4 S CA -0.602 57.591 58.200 -0.013 0.000 0.983 4 S CB 1.647 64.837 63.200 -0.017 0.000 1.101 4 S HN 0.597 nan 8.310 nan 0.000 0.514 5 V N 2.248 122.143 119.914 -0.031 0.000 2.555 5 V HA 0.324 4.443 4.120 -0.001 0.000 0.286 5 V C -0.290 175.783 176.094 -0.036 0.000 1.044 5 V CA -0.101 62.178 62.300 -0.036 0.000 1.026 5 V CB 0.777 32.567 31.823 -0.054 0.000 0.981 5 V HN 0.604 nan 8.190 nan 0.000 0.480 6 V N 3.824 123.721 119.914 -0.028 0.000 2.656 6 V HA 0.655 4.775 4.120 -0.001 0.000 0.307 6 V C 0.376 176.456 176.094 -0.023 0.000 1.051 6 V CA -0.876 61.409 62.300 -0.025 0.000 0.893 6 V CB 2.010 33.822 31.823 -0.018 0.000 0.999 6 V HN 1.001 nan 8.190 nan 0.000 0.426 7 A N 2.777 125.583 122.820 -0.023 0.000 2.491 7 A HA 0.165 4.485 4.320 -0.001 0.000 0.261 7 A C 1.022 178.597 177.584 -0.015 0.000 1.101 7 A CA 0.175 52.200 52.037 -0.020 0.000 0.772 7 A CB -0.337 18.651 19.000 -0.020 0.000 1.043 7 A HN 0.951 nan 8.150 nan 0.000 0.501 8 N N 1.316 120.008 118.700 -0.013 0.000 2.412 8 N HA -0.028 4.711 4.740 -0.001 0.000 0.184 8 N C 0.244 175.749 175.510 -0.009 0.000 1.101 8 N CA 0.706 53.750 53.050 -0.010 0.000 0.881 8 N CB 0.119 38.600 38.487 -0.009 0.000 0.969 8 N HN 0.921 nan 8.380 nan 0.000 0.459 9 Q N -0.565 119.230 119.800 -0.009 0.000 2.685 9 Q HA 0.265 4.605 4.340 -0.001 0.000 0.301 9 Q C -1.354 174.640 176.000 -0.009 0.000 0.924 9 Q CA -0.901 54.897 55.803 -0.008 0.000 0.755 9 Q CB 1.154 29.888 28.738 -0.007 0.000 1.470 9 Q HN -0.014 nan 8.270 nan 0.000 0.434 10 L N 1.411 122.630 121.223 -0.008 0.000 2.455 10 L HA 0.404 4.744 4.340 -0.001 0.000 0.272 10 L C -1.172 175.693 176.870 -0.009 0.000 1.174 10 L CA 0.118 54.953 54.840 -0.008 0.000 0.869 10 L CB 0.402 42.457 42.059 -0.007 0.000 1.130 10 L HN 0.588 nan 8.230 nan 0.000 0.474 11 I N 7.308 127.872 120.570 -0.010 0.000 2.328 11 I HA 0.346 4.516 4.170 -0.001 0.000 0.287 11 I C -2.063 174.048 176.117 -0.009 0.000 1.012 11 I CA -2.019 59.275 61.300 -0.010 0.000 1.195 11 I CB 1.047 39.038 38.000 -0.014 0.000 1.350 11 I HN 0.523 nan 8.210 nan 0.000 0.464 12 P HA 0.075 nan 4.420 nan 0.000 0.269 12 P C 0.113 177.410 177.300 -0.005 0.000 1.215 12 P CA -0.268 62.829 63.100 -0.005 0.000 0.780 12 P CB 0.768 32.465 31.700 -0.004 0.000 0.898 13 I N 2.851 123.418 120.570 -0.005 0.000 2.845 13 I HA -0.167 4.002 4.170 -0.001 0.000 0.296 13 I C 0.500 176.616 176.117 -0.002 0.000 1.216 13 I CA 0.660 61.958 61.300 -0.004 0.000 1.438 13 I CB -0.054 37.944 38.000 -0.003 0.000 1.342 13 I HN 0.497 nan 8.210 nan 0.000 0.577 14 N N 2.900 121.599 118.700 -0.002 0.000 2.828 14 N HA -0.180 4.560 4.740 -0.001 0.000 0.248 14 N C -0.213 175.297 175.510 -0.000 0.000 1.044 14 N CA 1.061 54.111 53.050 0.000 0.000 0.851 14 N CB -1.344 37.144 38.487 0.001 0.000 1.136 14 N HN 0.545 nan 8.380 nan 0.000 0.572 15 S N 0.212 115.910 115.700 -0.002 0.000 2.580 15 S HA 0.545 5.014 4.470 -0.001 0.000 0.274 15 S C 0.772 175.372 174.600 -0.001 0.000 1.329 15 S CA -0.171 58.028 58.200 -0.002 0.000 1.036 15 S CB 1.428 64.626 63.200 -0.004 0.000 0.919 15 S HN 0.432 nan 8.310 nan 0.000 0.515 16 A N 3.300 126.120 122.820 0.001 0.000 2.401 16 A HA 0.431 4.750 4.320 -0.001 0.000 0.259 16 A C 0.032 177.616 177.584 -0.000 0.000 1.103 16 A CA -0.458 51.581 52.037 0.002 0.000 0.789 16 A CB -0.156 18.846 19.000 0.004 0.000 1.035 16 A HN 0.825 nan 8.150 nan 0.000 0.491 17 L N 2.602 123.825 121.223 -0.001 0.000 2.416 17 L HA 0.318 4.657 4.340 -0.001 0.000 0.272 17 L C 1.102 177.971 176.870 -0.002 0.000 1.161 17 L CA 0.016 54.853 54.840 -0.005 0.000 0.845 17 L CB 0.669 42.722 42.059 -0.009 0.000 1.119 17 L HN 0.940 nan 8.230 nan 0.000 0.464 18 T N -0.723 113.829 114.554 -0.003 0.000 2.926 18 T HA 0.453 4.803 4.350 -0.001 0.000 0.289 18 T C 0.994 175.693 174.700 -0.003 0.000 1.054 18 T CA -0.957 61.142 62.100 -0.001 0.000 1.015 18 T CB 1.263 70.131 68.868 -0.001 0.000 1.167 18 T HN 0.404 nan 8.240 nan 0.000 0.526 19 L N 1.150 122.372 121.223 -0.001 0.000 2.201 19 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 19 L C 2.873 179.741 176.870 -0.003 0.000 1.105 19 L CA 0.959 55.798 54.840 -0.002 0.000 0.775 19 L CB -0.664 41.395 42.059 0.000 0.000 0.913 19 L HN 0.765 nan 8.230 nan 0.000 0.440 20 V N -3.769 116.143 119.914 -0.003 0.000 2.720 20 V HA -0.220 3.900 4.120 -0.001 0.000 0.256 20 V C 2.061 178.152 176.094 -0.006 0.000 1.082 20 V CA 1.353 63.651 62.300 -0.004 0.000 1.101 20 V CB -0.678 31.143 31.823 -0.003 0.000 0.693 20 V HN 0.422 nan 8.190 nan 0.000 0.479 21 M N -0.358 119.238 119.600 -0.007 0.000 2.558 21 M HA 0.312 4.791 4.480 -0.001 0.000 0.255 21 M C 0.533 176.826 176.300 -0.013 0.000 1.113 21 M CA 1.053 56.347 55.300 -0.010 0.000 1.097 21 M CB 0.019 32.612 32.600 -0.011 0.000 1.426 21 M HN 0.333 nan 8.290 nan 0.000 0.488 22 M N 1.148 120.741 119.600 -0.012 0.000 2.134 22 M HA 0.366 4.845 4.480 -0.001 0.000 0.310 22 M C -0.271 176.022 176.300 -0.012 0.000 0.966 22 M CA -0.451 54.840 55.300 -0.015 0.000 0.922 22 M CB 1.946 34.535 32.600 -0.017 0.000 1.537 22 M HN 0.117 nan 8.290 nan 0.000 0.424 23 R N 0.907 121.400 120.500 -0.013 0.000 2.875 23 R HA 0.808 5.148 4.340 -0.001 0.000 0.251 23 R C -0.660 175.633 176.300 -0.011 0.000 1.123 23 R CA -0.839 55.255 56.100 -0.010 0.000 1.064 23 R CB 1.637 31.932 30.300 -0.008 0.000 1.205 23 R HN 0.524 nan 8.270 nan 0.000 0.503 24 S N -0.331 115.364 115.700 -0.008 0.000 2.473 24 S HA 0.382 4.852 4.470 -0.001 0.000 0.307 24 S C -1.108 173.488 174.600 -0.006 0.000 1.094 24 S CA -0.580 57.616 58.200 -0.007 0.000 1.070 24 S CB 1.065 64.263 63.200 -0.004 0.000 1.019 24 S HN 0.656 nan 8.310 nan 0.000 0.480 25 E N 2.125 122.320 120.200 -0.007 0.000 2.390 25 E HA 0.360 4.709 4.350 -0.001 0.000 0.277 25 E C -1.492 175.105 176.600 -0.005 0.000 0.939 25 E CA -0.906 55.491 56.400 -0.006 0.000 0.769 25 E CB 2.207 31.902 29.700 -0.007 0.000 1.251 25 E HN 0.480 nan 8.360 nan 0.000 0.450 26 V N 3.035 122.947 119.914 -0.004 0.000 2.372 26 V HA 0.218 4.337 4.120 -0.001 0.000 0.261 26 V C 0.099 176.190 176.094 -0.004 0.000 1.055 26 V CA -0.253 62.045 62.300 -0.003 0.000 0.930 26 V CB 0.183 32.005 31.823 -0.001 0.000 1.031 26 V HN 0.416 nan 8.190 nan 0.000 0.479 27 V N 2.282 122.193 119.914 -0.005 0.000 3.074 27 V HA 0.824 4.944 4.120 -0.001 0.000 0.314 27 V C -0.276 175.816 176.094 -0.004 0.000 1.117 27 V CA -0.549 61.748 62.300 -0.005 0.000 1.014 27 V CB 2.381 34.199 31.823 -0.008 0.000 1.057 27 V HN 0.568 nan 8.190 nan 0.000 0.438 28 T N 2.803 117.354 114.554 -0.004 0.000 2.881 28 T HA 0.670 5.020 4.350 -0.001 0.000 0.290 28 T C -2.367 172.331 174.700 -0.004 0.000 1.000 28 T CA -0.478 61.620 62.100 -0.003 0.000 0.978 28 T CB 1.555 70.422 68.868 -0.002 0.000 0.997 28 T HN 1.034 nan 8.240 nan 0.000 0.443 29 P HA 0.392 nan 4.420 nan 0.000 0.274 29 P C -0.656 176.641 177.300 -0.004 0.000 1.246 29 P CA -0.467 62.632 63.100 -0.003 0.000 0.795 29 P CB 0.540 32.239 31.700 -0.002 0.000 1.006 30 V N 0.764 120.678 119.914 -0.001 0.000 2.614 30 V HA 0.432 4.551 4.120 -0.001 0.000 0.291 30 V C 1.227 177.318 176.094 -0.004 0.000 1.049 30 V CA 0.612 62.911 62.300 -0.001 0.000 1.038 30 V CB 0.643 32.468 31.823 0.004 0.000 0.980 30 V HN 0.983 nan 8.190 nan 0.000 0.481 31 G N 3.556 112.348 108.800 -0.012 0.000 3.039 31 G HA2 0.557 4.516 3.960 -0.001 0.000 0.159 31 G HA3 0.557 4.516 3.960 -0.001 0.000 0.159 31 G C -0.142 174.742 174.900 -0.027 0.000 1.284 31 G CA -1.094 43.991 45.100 -0.026 0.000 0.996 31 G HN 0.586 nan 8.290 nan 0.000 0.592 32 I N 2.519 123.046 120.570 -0.071 0.000 2.741 32 I HA 0.065 4.234 4.170 -0.001 0.000 0.288 32 I C -1.934 174.169 176.117 -0.023 0.000 1.192 32 I CA -0.965 60.287 61.300 -0.081 0.000 1.426 32 I CB 0.980 38.832 38.000 -0.247 0.000 1.367 32 I HN 0.110 nan 8.210 nan 0.000 0.563 33 P HA -0.059 nan 4.420 nan 0.000 0.262 33 P C 0.302 177.611 177.300 0.016 0.000 1.182 33 P CA 0.114 63.229 63.100 0.025 0.000 0.761 33 P CB 0.824 32.551 31.700 0.045 0.000 0.795 34 A N 4.457 127.281 122.820 0.007 0.000 2.024 34 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 34 A C 1.886 179.477 177.584 0.012 0.000 1.164 34 A CA 1.763 53.801 52.037 0.003 0.000 0.643 34 A CB -1.065 17.935 19.000 0.001 0.000 0.806 34 A HN 0.717 nan 8.150 nan 0.000 0.451 35 E N -0.205 120.007 120.200 0.019 0.000 2.219 35 E HA -0.238 4.112 4.350 -0.001 0.000 0.198 35 E C 0.306 176.926 176.600 0.033 0.000 0.998 35 E CA 1.401 57.815 56.400 0.023 0.000 0.818 35 E CB -0.427 29.288 29.700 0.025 0.000 0.741 35 E HN 0.484 nan 8.360 nan 0.000 0.477 36 D N 0.464 120.892 120.400 0.046 0.000 2.340 36 D HA 0.123 4.762 4.640 -0.001 0.000 0.220 36 D C 1.663 177.993 176.300 0.049 0.000 1.039 36 D CA 0.042 54.083 54.000 0.069 0.000 0.866 36 D CB 0.006 40.886 40.800 0.134 0.000 0.913 36 D HN 0.300 nan 8.370 nan 0.000 0.523 37 I N 2.061 122.645 120.570 0.023 0.000 2.194 37 I HA -0.225 3.944 4.170 -0.001 0.000 0.246 37 I C -0.450 175.678 176.117 0.019 0.000 1.093 37 I CA 1.286 62.593 61.300 0.012 0.000 1.355 37 I CB -1.190 36.811 38.000 0.003 0.000 1.046 37 I HN 0.062 nan 8.210 nan 0.000 0.413 38 P HA -0.195 nan 4.420 nan 0.000 0.216 38 P C 1.258 178.576 177.300 0.029 0.000 1.150 38 P CA 1.680 64.793 63.100 0.021 0.000 0.843 38 P CB -0.257 31.454 31.700 0.019 0.000 0.787 39 R N -0.709 119.817 120.500 0.043 0.000 2.236 39 R HA 0.121 4.461 4.340 -0.001 0.000 0.208 39 R C 2.410 178.752 176.300 0.070 0.000 1.036 39 R CA 0.511 56.644 56.100 0.056 0.000 1.001 39 R CB -0.542 29.802 30.300 0.073 0.000 0.896 39 R HN 0.286 nan 8.270 nan 0.000 0.464 40 L N 0.838 122.098 121.223 0.060 0.000 2.418 40 L HA 0.042 4.381 4.340 -0.001 0.000 0.218 40 L C 0.558 177.445 176.870 0.028 0.000 1.125 40 L CA 0.044 54.913 54.840 0.048 0.000 0.835 40 L CB 0.092 42.156 42.059 0.008 0.000 0.953 40 L HN -0.102 nan 8.230 nan 0.000 0.454 41 V N 0.506 120.434 119.914 0.022 0.000 2.599 41 V HA -0.052 4.068 4.120 -0.001 0.000 0.300 41 V C 1.201 177.306 176.094 0.018 0.000 1.034 41 V CA 0.943 63.252 62.300 0.015 0.000 1.115 41 V CB 0.974 32.804 31.823 0.012 0.000 0.934 41 V HN 0.604 nan 8.190 nan 0.000 0.485 42 S N 1.847 117.555 115.700 0.013 0.000 2.765 42 S HA -0.191 4.279 4.470 -0.001 0.000 0.266 42 S C 0.236 174.846 174.600 0.017 0.000 1.302 42 S CA 1.060 59.268 58.200 0.013 0.000 1.274 42 S CB -1.195 62.013 63.200 0.013 0.000 1.559 42 S HN 0.700 nan 8.310 nan 0.000 0.658 43 M N 1.303 120.916 119.600 0.022 0.000 2.255 43 M HA 0.302 4.782 4.480 -0.001 0.000 0.336 43 M C 0.565 176.875 176.300 0.016 0.000 1.135 43 M CA 0.325 55.642 55.300 0.028 0.000 1.145 43 M CB 0.574 33.204 32.600 0.049 0.000 1.473 43 M HN 0.191 nan 8.290 nan 0.000 0.462 44 Q N 1.146 120.956 119.800 0.016 0.000 2.222 44 Q HA 0.530 4.869 4.340 -0.001 0.000 0.252 44 Q C -0.760 175.242 176.000 0.004 0.000 0.926 44 Q CA -0.856 54.952 55.803 0.008 0.000 0.899 44 Q CB 2.014 30.757 28.738 0.009 0.000 1.250 44 Q HN 0.616 nan 8.270 nan 0.000 0.441 45 V N -0.138 119.774 119.914 -0.004 0.000 2.743 45 V HA 0.306 4.425 4.120 -0.001 0.000 0.301 45 V C 0.307 176.399 176.094 -0.004 0.000 1.057 45 V CA -0.708 61.587 62.300 -0.009 0.000 1.006 45 V CB 1.379 33.192 31.823 -0.018 0.000 1.024 45 V HN 0.935 nan 8.190 nan 0.000 0.473 46 N N 1.606 120.304 118.700 -0.003 0.000 2.230 46 N HA 0.147 4.886 4.740 -0.001 0.000 0.202 46 N C 0.228 175.737 175.510 -0.002 0.000 1.119 46 N CA -0.328 52.722 53.050 0.001 0.000 0.851 46 N CB 0.067 38.557 38.487 0.005 0.000 0.990 46 N HN 0.952 nan 8.380 nan 0.000 0.497 47 R N -2.119 118.378 120.500 -0.006 0.000 2.716 47 R HA 0.731 5.071 4.340 -0.001 0.000 0.271 47 R C -1.483 174.812 176.300 -0.009 0.000 1.028 47 R CA -0.946 55.151 56.100 -0.006 0.000 0.883 47 R CB 0.531 30.827 30.300 -0.007 0.000 1.250 47 R HN -0.088 nan 8.270 nan 0.000 0.465 48 A N 1.214 124.030 122.820 -0.008 0.000 2.440 48 A HA 0.455 4.775 4.320 -0.001 0.000 0.251 48 A C -0.230 177.348 177.584 -0.011 0.000 1.089 48 A CA -0.434 51.598 52.037 -0.009 0.000 0.779 48 A CB 0.594 19.590 19.000 -0.007 0.000 1.022 48 A HN 0.381 nan 8.150 nan 0.000 0.492 49 V N 5.884 125.790 119.914 -0.013 0.000 2.304 49 V HA 0.264 4.383 4.120 -0.001 0.000 0.278 49 V C -2.330 173.756 176.094 -0.014 0.000 1.018 49 V CA -1.528 60.763 62.300 -0.016 0.000 0.814 49 V CB 1.183 32.993 31.823 -0.022 0.000 1.021 49 V HN 0.772 nan 8.190 nan 0.000 0.440 50 P HA 0.009 nan 4.420 nan 0.000 0.267 50 P C -0.089 177.204 177.300 -0.011 0.000 1.201 50 P CA -0.318 62.776 63.100 -0.010 0.000 0.775 50 P CB 0.467 32.161 31.700 -0.009 0.000 0.854 51 L N 2.559 123.776 121.223 -0.010 0.000 2.615 51 L HA 0.176 4.516 4.340 -0.001 0.000 0.284 51 L C 1.417 178.282 176.870 -0.010 0.000 1.237 51 L CA 2.084 56.918 54.840 -0.010 0.000 0.905 51 L CB -1.203 40.851 42.059 -0.008 0.000 1.149 51 L HN 0.781 nan 8.230 nan 0.000 0.499 52 G N 2.051 110.844 108.800 -0.011 0.000 2.176 52 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.253 52 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.253 52 G C 0.504 175.396 174.900 -0.013 0.000 0.979 52 G CA 0.340 45.433 45.100 -0.011 0.000 0.641 52 G HN 0.881 nan 8.290 nan 0.000 0.530 53 T N 2.345 116.890 114.554 -0.015 0.000 2.884 53 T HA 0.486 4.836 4.350 -0.001 0.000 0.298 53 T C 0.692 175.379 174.700 -0.023 0.000 0.998 53 T CA 0.620 62.710 62.100 -0.017 0.000 1.124 53 T CB 1.228 70.085 68.868 -0.018 0.000 0.931 53 T HN 0.253 nan 8.240 nan 0.000 0.531 54 T N 4.342 118.882 114.554 -0.023 0.000 2.870 54 T HA 0.212 4.562 4.350 -0.001 0.000 0.300 54 T C 0.506 175.181 174.700 -0.042 0.000 0.989 54 T CA -0.423 61.659 62.100 -0.030 0.000 1.139 54 T CB 0.159 69.012 68.868 -0.025 0.000 0.920 54 T HN 0.348 nan 8.240 nan 0.000 0.537 55 L N 4.624 125.812 121.223 -0.057 0.000 2.361 55 L HA 0.273 4.612 4.340 -0.001 0.000 0.278 55 L C 0.351 177.160 176.870 -0.103 0.000 1.113 55 L CA -0.352 54.439 54.840 -0.083 0.000 0.849 55 L CB 0.511 42.507 42.059 -0.104 0.000 1.155 55 L HN 0.432 nan 8.230 nan 0.000 0.452 56 M N 5.022 124.565 119.600 -0.094 0.000 2.478 56 M HA 0.322 4.802 4.480 -0.001 0.000 0.327 56 M C -1.547 174.677 176.300 -0.127 0.000 1.187 56 M CA -2.292 52.957 55.300 -0.085 0.000 1.022 56 M CB 1.015 33.589 32.600 -0.042 0.000 1.629 56 M HN 0.156 nan 8.290 nan 0.000 0.461 57 P HA -0.202 nan 4.420 nan 0.000 0.216 57 P C 0.718 178.038 177.300 0.032 0.000 1.153 57 P CA 1.534 64.608 63.100 -0.043 0.000 0.858 57 P CB -0.033 31.777 31.700 0.184 0.000 0.789 58 D N -1.247 119.169 120.400 0.026 0.000 2.350 58 D HA -0.125 4.515 4.640 -0.001 0.000 0.216 58 D C 1.448 177.752 176.300 0.007 0.000 0.968 58 D CA 0.921 54.939 54.000 0.029 0.000 0.894 58 D CB -0.780 40.033 40.800 0.022 0.000 0.909 58 D HN 0.265 nan 8.370 nan 0.000 0.520 59 M N 0.199 119.786 119.600 -0.022 0.000 2.541 59 M HA 0.089 4.569 4.480 -0.001 0.000 0.252 59 M C 0.150 176.434 176.300 -0.027 0.000 1.125 59 M CA 0.214 55.497 55.300 -0.027 0.000 1.091 59 M CB 1.034 33.607 32.600 -0.045 0.000 1.420 59 M HN -0.211 nan 8.290 nan 0.000 0.486 60 V N 1.751 121.649 119.914 -0.027 0.000 2.370 60 V HA 0.203 4.323 4.120 -0.001 0.000 0.283 60 V C 0.016 176.145 176.094 0.058 0.000 1.023 60 V CA -1.041 61.256 62.300 -0.005 0.000 0.857 60 V CB 1.312 33.092 31.823 -0.071 0.000 0.985 60 V HN 0.176 nan 8.190 nan 0.000 0.443 61 K N 3.557 123.984 120.400 0.044 0.000 2.402 61 K HA 0.384 4.703 4.320 -0.001 0.000 0.285 61 K C 1.227 177.868 176.600 0.068 0.000 1.054 61 K CA 0.872 57.188 56.287 0.049 0.000 1.001 61 K CB 0.405 32.923 32.500 0.030 0.000 0.946 61 K HN 1.110 nan 8.250 nan 0.000 0.473 62 G N 2.681 111.523 108.800 0.071 0.000 2.176 62 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.253 62 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.253 62 G C -0.279 174.676 174.900 0.093 0.000 0.979 62 G CA -0.080 45.057 45.100 0.062 0.000 0.641 62 G HN 0.657 nan 8.290 nan 0.000 0.530 63 Y N 1.591 121.891 120.300 -0.000 0.000 2.442 63 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 63 Y C 0.261 176.161 175.900 -0.000 0.000 1.129 63 Y CA 0.085 58.185 58.100 -0.000 0.000 1.365 63 Y CB 0.855 39.315 38.460 -0.000 0.000 1.233 63 Y HN 0.898 nan 8.280 nan 0.000 0.529 64 A N 4.953 127.437 122.820 -0.559 0.000 2.466 64 A HA 0.873 5.193 4.320 -0.001 0.000 0.284 64 A C -1.465 175.699 177.584 -0.700 0.000 1.049 64 A CA 0.100 51.839 52.037 -0.497 0.000 0.760 64 A CB 0.531 19.408 19.000 -0.205 0.000 1.274 64 A HN 1.346 nan 8.150 nan 0.000 0.412 65 A N 0.000 122.402 122.820 -0.697 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.800 52.037 -0.396 0.000 0.836 65 A CB 0.000 18.767 19.000 -0.389 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486