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 2qyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDVYcEVcEF LVKEVTKLID NNKTEKEILD AFDKMcSKLP KSLSEEcQEV DATA SEQUENCE VDTYGSSILS ILLEEVSPEL VcSMLHLc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.579 174.600 -0.035 0.000 0.000 1 S CA 0.000 58.209 58.200 0.015 0.000 0.000 1 S CB 0.000 63.249 63.200 0.081 0.000 0.000 2 D N 3.220 123.573 120.400 -0.078 0.000 2.219 2 D HA -0.065 4.580 4.640 0.008 0.000 0.205 2 D C 2.088 178.302 176.300 -0.144 0.000 0.970 2 D CA 1.072 55.020 54.000 -0.087 0.000 0.851 2 D CB 0.071 40.827 40.800 -0.073 0.000 0.943 2 D HN 0.401 nan 8.370 nan 0.000 0.488 3 V N 0.777 120.552 119.914 -0.231 0.000 2.427 3 V HA -0.242 3.883 4.120 0.008 0.000 0.248 3 V C 2.037 177.962 176.094 -0.282 0.000 1.051 3 V CA 1.287 63.404 62.300 -0.304 0.000 1.048 3 V CB -0.681 30.902 31.823 -0.400 0.000 0.666 3 V HN 0.119 nan 8.190 nan 0.000 0.456 4 Y N -0.848 119.410 120.300 -0.069 0.000 2.314 4 Y HA -0.142 4.413 4.550 0.008 0.000 0.293 4 Y C 2.707 178.552 175.900 -0.093 0.000 1.129 4 Y CA 0.763 58.824 58.100 -0.066 0.000 1.201 4 Y CB -1.272 37.167 38.460 -0.035 0.000 0.999 4 Y HN 0.333 nan 8.280 nan 0.000 0.541 5 c N 0.500 119.115 118.600 0.026 0.000 2.453 5 c HA -0.178 4.397 4.570 0.008 0.000 0.277 5 c C 2.758 176.762 174.090 -0.142 0.000 1.262 5 c CA 1.613 57.920 56.329 -0.036 0.000 1.718 5 c CB -1.044 41.445 42.510 -0.035 0.000 2.031 5 c HN 0.688 nan 8.230 nan 0.000 0.480 6 E N 0.070 120.130 120.200 -0.235 0.000 2.038 6 E HA -0.191 4.164 4.350 0.008 0.000 0.195 6 E C 2.108 178.242 176.600 -0.777 0.000 1.000 6 E CA 2.166 58.269 56.400 -0.495 0.000 0.803 6 E CB -0.157 29.261 29.700 -0.471 0.000 0.750 6 E HN 0.507 nan 8.360 nan 0.000 0.448 7 V N 1.014 120.654 119.914 -0.458 0.000 2.332 7 V HA -0.324 3.801 4.120 0.008 0.000 0.248 7 V C 2.691 178.723 176.094 -0.104 0.000 1.055 7 V CA 1.741 63.892 62.300 -0.247 0.000 1.038 7 V CB -0.608 31.219 31.823 0.006 0.000 0.651 7 V HN 0.636 nan 8.190 nan 0.000 0.450 8 c N 0.204 118.761 118.600 -0.072 0.000 2.413 8 c HA -0.178 4.397 4.570 0.008 0.000 0.276 8 c C 2.677 176.759 174.090 -0.014 0.000 1.248 8 c CA 1.629 57.947 56.329 -0.018 0.000 1.742 8 c CB -1.025 41.479 42.510 -0.011 0.000 2.017 8 c HN 0.665 nan 8.230 nan 0.000 0.481 9 E N -0.541 119.614 120.200 -0.075 0.000 2.072 9 E HA -0.142 4.213 4.350 0.008 0.000 0.191 9 E C 1.992 178.679 176.600 0.145 0.000 0.985 9 E CA 1.305 57.701 56.400 -0.008 0.000 0.801 9 E CB -0.303 29.365 29.700 -0.052 0.000 0.750 9 E HN 0.637 nan 8.360 nan 0.000 0.452 10 F N 1.058 121.018 119.950 0.017 0.000 2.095 10 F HA -0.181 4.350 4.527 0.008 0.000 0.298 10 F C 2.221 178.029 175.800 0.014 0.000 1.104 10 F CA 0.914 58.923 58.000 0.014 0.000 1.232 10 F CB -1.055 37.955 39.000 0.016 0.000 0.987 10 F HN 0.015 nan 8.300 nan 0.000 0.475 11 L N -0.734 120.619 121.223 0.217 0.000 2.012 11 L HA -0.222 4.123 4.340 0.008 0.000 0.210 11 L C 2.442 179.363 176.870 0.084 0.000 1.073 11 L CA 0.971 55.884 54.840 0.122 0.000 0.748 11 L CB -0.982 41.126 42.059 0.082 0.000 0.891 11 L HN -0.046 nan 8.230 nan 0.000 0.431 12 V N -0.073 119.885 119.914 0.073 0.000 2.343 12 V HA -0.293 3.832 4.120 0.008 0.000 0.247 12 V C 2.476 178.602 176.094 0.054 0.000 1.051 12 V CA 1.758 64.088 62.300 0.050 0.000 1.036 12 V CB -0.578 31.267 31.823 0.036 0.000 0.654 12 V HN 0.425 nan 8.190 nan 0.000 0.451 13 K N -0.183 120.263 120.400 0.077 0.000 2.097 13 K HA -0.227 4.098 4.320 0.008 0.000 0.206 13 K C 2.204 178.832 176.600 0.046 0.000 1.049 13 K CA 1.533 57.859 56.287 0.065 0.000 0.933 13 K CB -0.143 32.409 32.500 0.088 0.000 0.717 13 K HN 0.405 nan 8.250 nan 0.000 0.442 14 E N 1.143 121.375 120.200 0.054 0.000 2.110 14 E HA -0.135 4.220 4.350 0.008 0.000 0.193 14 E C 1.747 178.363 176.600 0.027 0.000 0.988 14 E CA 1.092 57.513 56.400 0.034 0.000 0.804 14 E CB -0.110 29.614 29.700 0.041 0.000 0.745 14 E HN 0.010 nan 8.360 nan 0.000 0.458 15 V N 0.371 120.303 119.914 0.030 0.000 2.343 15 V HA -0.282 3.843 4.120 0.008 0.000 0.247 15 V C 2.352 178.458 176.094 0.019 0.000 1.051 15 V CA 2.200 64.514 62.300 0.022 0.000 1.036 15 V CB -1.113 30.723 31.823 0.021 0.000 0.654 15 V HN 0.330 nan 8.190 nan 0.000 0.451 16 T N 1.013 115.580 114.554 0.022 0.000 2.684 16 T HA -0.240 4.115 4.350 0.008 0.000 0.267 16 T C 1.749 176.459 174.700 0.016 0.000 1.036 16 T CA 2.072 64.184 62.100 0.019 0.000 1.148 16 T CB -0.312 68.570 68.868 0.022 0.000 0.863 16 T HN 0.772 nan 8.240 nan 0.000 0.436 17 K N 0.823 121.232 120.400 0.014 0.000 2.432 17 K HA 0.176 4.501 4.320 0.008 0.000 0.196 17 K C 2.088 178.693 176.600 0.009 0.000 1.038 17 K CA 0.324 56.617 56.287 0.010 0.000 0.986 17 K CB -0.091 32.412 32.500 0.005 0.000 0.782 17 K HN 0.196 nan 8.250 nan 0.000 0.485 18 L N 1.525 122.755 121.223 0.011 0.000 2.162 18 L HA 0.041 4.386 4.340 0.008 0.000 0.205 18 L C 1.921 178.798 176.870 0.011 0.000 1.086 18 L CA 1.116 55.962 54.840 0.010 0.000 0.778 18 L CB -0.313 41.752 42.059 0.010 0.000 0.928 18 L HN 0.220 nan 8.230 nan 0.000 0.446 19 I N -0.224 120.354 120.570 0.013 0.000 2.676 19 I HA -0.185 3.990 4.170 0.008 0.000 0.259 19 I C 1.940 178.066 176.117 0.015 0.000 1.194 19 I CA 0.864 62.172 61.300 0.014 0.000 1.473 19 I CB -1.163 36.846 38.000 0.016 0.000 1.096 19 I HN 0.215 nan 8.210 nan 0.000 0.443 20 D N 1.232 121.640 120.400 0.014 0.000 2.312 20 D HA -0.084 4.561 4.640 0.008 0.000 0.211 20 D C 0.681 176.988 176.300 0.012 0.000 0.964 20 D CA 0.251 54.259 54.000 0.013 0.000 0.877 20 D CB -0.129 40.678 40.800 0.012 0.000 0.924 20 D HN 0.402 nan 8.370 nan 0.000 0.515 21 N N -0.073 118.633 118.700 0.010 0.000 2.329 21 N HA -0.049 4.696 4.740 0.008 0.000 0.237 21 N C 0.754 176.271 175.510 0.011 0.000 1.258 21 N CA 0.088 53.143 53.050 0.009 0.000 0.866 21 N CB 0.335 38.826 38.487 0.008 0.000 1.102 21 N HN 0.142 nan 8.380 nan 0.000 0.440 22 N N 0.778 119.484 118.700 0.009 0.000 2.409 22 N HA -0.126 4.618 4.740 0.008 0.000 0.179 22 N C 1.436 176.953 175.510 0.011 0.000 1.032 22 N CA 0.625 53.681 53.050 0.010 0.000 0.898 22 N CB 0.157 38.648 38.487 0.007 0.000 0.971 22 N HN 0.570 nan 8.380 nan 0.000 0.441 23 K N 0.529 120.935 120.400 0.010 0.000 2.097 23 K HA -0.002 4.323 4.320 0.008 0.000 0.205 23 K C 1.659 178.268 176.600 0.013 0.000 1.050 23 K CA 1.417 57.710 56.287 0.010 0.000 0.938 23 K CB -0.290 32.215 32.500 0.008 0.000 0.718 23 K HN -0.122 nan 8.250 nan 0.000 0.442 24 T N 1.176 115.739 114.554 0.014 0.000 2.851 24 T HA -0.041 4.314 4.350 0.008 0.000 0.262 24 T C 1.574 176.288 174.700 0.023 0.000 1.043 24 T CA 1.137 63.247 62.100 0.017 0.000 1.140 24 T CB -0.128 68.749 68.868 0.015 0.000 0.872 24 T HN 0.322 nan 8.240 nan 0.000 0.446 25 E N 1.002 121.216 120.200 0.024 0.000 2.097 25 E HA -0.166 4.189 4.350 0.008 0.000 0.196 25 E C 2.366 178.986 176.600 0.034 0.000 1.000 25 E CA 0.849 57.267 56.400 0.030 0.000 0.804 25 E CB -0.028 29.687 29.700 0.025 0.000 0.740 25 E HN 0.194 nan 8.360 nan 0.000 0.454 26 K N 1.011 121.427 120.400 0.026 0.000 2.002 26 K HA -0.152 4.173 4.320 0.008 0.000 0.209 26 K C 1.991 178.611 176.600 0.033 0.000 1.048 26 K CA 1.157 57.460 56.287 0.027 0.000 0.930 26 K CB -0.225 32.286 32.500 0.018 0.000 0.714 26 K HN 0.179 nan 8.250 nan 0.000 0.438 27 E N 0.394 120.611 120.200 0.029 0.000 2.065 27 E HA -0.210 4.145 4.350 0.008 0.000 0.201 27 E C 2.157 178.782 176.600 0.041 0.000 1.016 27 E CA 1.581 57.998 56.400 0.029 0.000 0.818 27 E CB -0.241 29.471 29.700 0.020 0.000 0.749 27 E HN 0.245 nan 8.360 nan 0.000 0.453 28 I N 0.790 121.387 120.570 0.046 0.000 2.179 28 I HA -0.271 3.904 4.170 0.008 0.000 0.242 28 I C 2.324 178.510 176.117 0.115 0.000 1.088 28 I CA 0.735 62.072 61.300 0.063 0.000 1.357 28 I CB -0.152 37.883 38.000 0.059 0.000 1.051 28 I HN 0.165 nan 8.210 nan 0.000 0.409 29 L N 0.159 121.446 121.223 0.106 0.000 2.056 29 L HA -0.222 4.123 4.340 0.008 0.000 0.207 29 L C 2.201 179.144 176.870 0.122 0.000 1.078 29 L CA 1.884 56.797 54.840 0.122 0.000 0.749 29 L CB -1.209 40.889 42.059 0.065 0.000 0.901 29 L HN 0.313 nan 8.230 nan 0.000 0.433 30 D N 0.099 120.549 120.400 0.082 0.000 2.117 30 D HA -0.143 4.502 4.640 0.008 0.000 0.197 30 D C 2.175 178.529 176.300 0.090 0.000 0.987 30 D CA 1.489 55.531 54.000 0.070 0.000 0.829 30 D CB 0.135 40.962 40.800 0.045 0.000 0.961 30 D HN 0.269 nan 8.370 nan 0.000 0.460 31 A N 0.301 123.173 122.820 0.087 0.000 1.969 31 A HA -0.097 4.228 4.320 0.008 0.000 0.218 31 A C 1.067 178.716 177.584 0.107 0.000 1.169 31 A CA 0.325 52.402 52.037 0.067 0.000 0.635 31 A CB -0.433 18.582 19.000 0.026 0.000 0.810 31 A HN 0.072 nan 8.150 nan 0.000 0.445 32 F N 0.080 120.036 119.950 0.010 0.000 2.435 32 F HA 0.324 4.853 4.527 0.004 0.000 0.316 32 F C 1.217 177.024 175.800 0.012 0.000 1.220 32 F CA -0.053 57.955 58.000 0.012 0.000 1.241 32 F CB 0.537 39.547 39.000 0.016 0.000 1.234 32 F HN 0.419 nan 8.300 nan 0.000 0.569 33 D N -0.681 119.978 120.400 0.432 0.000 3.000 33 D HA -0.244 4.401 4.640 0.008 0.000 0.201 33 D C 1.609 178.001 176.300 0.152 0.000 1.381 33 D CA 1.840 55.937 54.000 0.162 0.000 2.051 33 D CB -0.818 40.030 40.800 0.080 0.000 1.331 33 D HN 0.391 nan 8.370 nan 0.000 0.502 34 K N 0.493 120.980 120.400 0.145 0.000 2.026 34 K HA 0.086 4.410 4.320 0.008 0.000 0.208 34 K C 2.181 178.838 176.600 0.094 0.000 1.048 34 K CA 1.362 57.704 56.287 0.091 0.000 0.929 34 K CB -0.299 32.237 32.500 0.061 0.000 0.713 34 K HN 0.296 nan 8.250 nan 0.000 0.439 35 M N 0.165 119.836 119.600 0.119 0.000 2.143 35 M HA -0.248 4.237 4.480 0.008 0.000 0.258 35 M C 2.268 178.653 176.300 0.142 0.000 1.071 35 M CA 1.491 56.843 55.300 0.087 0.000 1.088 35 M CB -1.282 31.306 32.600 -0.020 0.000 1.360 35 M HN 0.207 nan 8.290 nan 0.000 0.404 36 c N -0.103 118.619 118.600 0.204 0.000 2.450 36 c HA -0.058 4.516 4.570 0.008 0.000 0.279 36 c C 3.043 177.181 174.090 0.079 0.000 1.335 36 c CA 1.117 57.531 56.329 0.141 0.000 1.749 36 c CB -1.321 41.256 42.510 0.112 0.000 1.963 36 c HN 0.701 nan 8.230 nan 0.000 0.501 37 S N 0.993 116.735 115.700 0.069 0.000 2.507 37 S HA -0.181 4.294 4.470 0.008 0.000 0.235 37 S C 1.627 176.249 174.600 0.036 0.000 0.988 37 S CA 1.279 59.505 58.200 0.044 0.000 0.944 37 S CB -0.610 62.613 63.200 0.038 0.000 0.762 37 S HN 0.720 nan 8.310 nan 0.000 0.526 38 K N 0.063 120.488 120.400 0.041 0.000 2.555 38 K HA 0.172 4.497 4.320 0.008 0.000 0.193 38 K C 0.295 176.913 176.600 0.029 0.000 1.032 38 K CA 0.137 56.443 56.287 0.030 0.000 1.004 38 K CB -0.015 32.501 32.500 0.027 0.000 0.804 38 K HN 0.336 nan 8.250 nan 0.000 0.496 39 L N 0.125 121.368 121.223 0.034 0.000 2.293 39 L HA 0.450 4.795 4.340 0.008 0.000 0.264 39 L C -1.740 175.143 176.870 0.023 0.000 1.029 39 L CA -2.105 52.752 54.840 0.029 0.000 0.897 39 L CB 0.626 42.707 42.059 0.036 0.000 1.497 39 L HN -0.068 nan 8.230 nan 0.000 0.495 40 P HA -0.142 nan 4.420 nan 0.000 0.289 40 P C 0.014 177.323 177.300 0.016 0.000 1.743 40 P CA 0.627 63.737 63.100 0.016 0.000 1.453 40 P CB 0.347 32.056 31.700 0.015 0.000 0.712 41 K N -3.372 117.036 120.400 0.012 0.000 7.956 41 K HA -0.187 4.138 4.320 0.008 0.000 0.191 41 K C 1.588 178.193 176.600 0.009 0.000 1.595 41 K CA 1.011 57.304 56.287 0.010 0.000 0.918 41 K CB -2.017 30.488 32.500 0.010 0.000 0.395 41 K HN 0.478 nan 8.250 nan 0.000 0.424 42 S N 0.465 116.171 115.700 0.009 0.000 2.439 42 S HA 0.046 4.521 4.470 0.008 0.000 0.224 42 S C 1.536 176.142 174.600 0.010 0.000 1.029 42 S CA 1.102 59.307 58.200 0.008 0.000 0.946 42 S CB 0.085 63.289 63.200 0.007 0.000 0.797 42 S HN 0.334 nan 8.310 nan 0.000 0.504 43 L N 1.868 123.098 121.223 0.013 0.000 2.737 43 L HA 0.439 4.784 4.340 0.008 0.000 0.236 43 L C 1.664 178.546 176.870 0.021 0.000 1.219 43 L CA 0.233 55.083 54.840 0.017 0.000 1.021 43 L CB 0.319 42.390 42.059 0.019 0.000 1.291 43 L HN 0.388 nan 8.230 nan 0.000 0.470 44 S N -1.604 114.107 115.700 0.017 0.000 2.744 44 S HA 0.141 4.616 4.470 0.008 0.000 0.265 44 S C 1.407 176.012 174.600 0.008 0.000 1.065 44 S CA -0.188 58.023 58.200 0.019 0.000 1.191 44 S CB 0.269 63.483 63.200 0.024 0.000 1.150 44 S HN 0.300 nan 8.310 nan 0.000 0.646 45 E N 0.820 121.023 120.200 0.005 0.000 2.472 45 E HA 0.199 4.553 4.350 0.008 0.000 0.196 45 E C 0.663 177.261 176.600 -0.004 0.000 1.033 45 E CA 0.388 56.787 56.400 -0.001 0.000 0.886 45 E CB 0.428 30.128 29.700 0.001 0.000 0.944 45 E HN 0.588 nan 8.360 nan 0.000 0.492 46 E N -0.749 119.450 120.200 -0.001 0.000 2.485 46 E HA 0.030 4.385 4.350 0.008 0.000 0.213 46 E C 1.673 178.268 176.600 -0.009 0.000 0.923 46 E CA -0.120 56.280 56.400 -0.000 0.000 1.054 46 E CB 0.307 30.012 29.700 0.008 0.000 1.077 46 E HN 0.057 nan 8.360 nan 0.000 0.509 47 c N 0.882 119.473 118.600 -0.015 0.000 2.476 47 c HA -0.056 4.519 4.570 0.008 0.000 0.278 47 c C 2.474 176.500 174.090 -0.108 0.000 1.274 47 c CA 0.944 57.246 56.329 -0.044 0.000 1.713 47 c CB -0.392 42.120 42.510 0.004 0.000 2.039 47 c HN 0.413 nan 8.230 nan 0.000 0.484 48 Q N 0.157 119.916 119.800 -0.069 0.000 2.096 48 Q HA -0.238 4.107 4.340 0.008 0.000 0.204 48 Q C 2.091 178.039 176.000 -0.086 0.000 0.982 48 Q CA 2.119 57.874 55.803 -0.081 0.000 0.850 48 Q CB -0.204 28.512 28.738 -0.037 0.000 0.901 48 Q HN 0.664 nan 8.270 nan 0.000 0.422 49 E N -0.041 120.126 120.200 -0.055 0.000 2.058 49 E HA -0.164 4.191 4.350 0.008 0.000 0.194 49 E C 1.849 178.421 176.600 -0.048 0.000 0.997 49 E CA 1.097 57.468 56.400 -0.047 0.000 0.801 49 E CB -0.057 29.630 29.700 -0.023 0.000 0.746 49 E HN 0.093 nan 8.360 nan 0.000 0.450 50 V N -0.626 119.282 119.914 -0.009 0.000 2.453 50 V HA -0.182 3.943 4.120 0.008 0.000 0.247 50 V C 2.211 178.339 176.094 0.057 0.000 1.048 50 V CA 1.198 63.567 62.300 0.114 0.000 1.049 50 V CB -0.112 31.781 31.823 0.116 0.000 0.672 50 V HN 0.164 nan 8.190 nan 0.000 0.457 51 V N 0.249 120.065 119.914 -0.163 0.000 2.332 51 V HA -0.274 3.851 4.120 0.008 0.000 0.248 51 V C 2.284 178.299 176.094 -0.132 0.000 1.055 51 V CA 2.282 64.414 62.300 -0.280 0.000 1.038 51 V CB -0.658 30.834 31.823 -0.553 0.000 0.651 51 V HN 0.577 nan 8.190 nan 0.000 0.450 52 D N -0.093 120.237 120.400 -0.117 0.000 2.097 52 D HA -0.126 4.518 4.640 0.008 0.000 0.195 52 D C 2.296 178.521 176.300 -0.124 0.000 0.989 52 D CA 1.993 55.935 54.000 -0.096 0.000 0.827 52 D CB -0.460 40.288 40.800 -0.086 0.000 0.966 52 D HN 0.451 nan 8.370 nan 0.000 0.456 53 T N -0.375 114.061 114.554 -0.196 0.000 2.770 53 T HA -0.122 4.233 4.350 0.008 0.000 0.263 53 T C 1.657 176.089 174.700 -0.446 0.000 1.039 53 T CA 1.045 62.900 62.100 -0.408 0.000 1.142 53 T CB -0.326 68.115 68.868 -0.711 0.000 0.868 53 T HN 0.238 nan 8.240 nan 0.000 0.435 54 Y N 0.528 120.798 120.300 -0.050 0.000 2.462 54 Y HA 0.418 4.970 4.550 0.004 0.000 0.253 54 Y C 2.597 178.482 175.900 -0.025 0.000 1.095 54 Y CA -0.438 57.642 58.100 -0.033 0.000 1.283 54 Y CB -0.584 37.857 38.460 -0.032 0.000 1.138 54 Y HN 0.213 nan 8.280 nan 0.000 0.522 55 G N -0.039 108.814 108.800 0.087 0.000 2.446 55 G HA2 -0.351 3.614 3.960 0.008 0.000 0.217 55 G HA3 -0.351 3.614 3.960 0.008 0.000 0.217 55 G C 2.009 176.944 174.900 0.058 0.000 1.168 55 G CA 1.487 46.625 45.100 0.064 0.000 0.771 55 G HN 0.405 nan 8.290 nan 0.000 0.551 56 S N 0.271 115.990 115.700 0.031 0.000 2.359 56 S HA -0.144 4.331 4.470 0.008 0.000 0.224 56 S C 2.586 177.207 174.600 0.035 0.000 1.035 56 S CA 2.209 60.425 58.200 0.026 0.000 1.018 56 S CB -0.505 62.698 63.200 0.006 0.000 0.876 56 S HN 0.272 nan 8.310 nan 0.000 0.448 57 S N 0.990 116.715 115.700 0.042 0.000 2.368 57 S HA 0.095 4.570 4.470 0.008 0.000 0.224 57 S C 1.766 176.400 174.600 0.056 0.000 1.029 57 S CA 1.276 59.505 58.200 0.048 0.000 0.988 57 S CB -0.478 62.758 63.200 0.059 0.000 0.838 57 S HN 0.549 nan 8.310 nan 0.000 0.462 58 I N 1.167 121.781 120.570 0.073 0.000 2.208 58 I HA -0.213 3.962 4.170 0.008 0.000 0.245 58 I C 2.235 178.384 176.117 0.054 0.000 1.097 58 I CA 1.058 62.398 61.300 0.066 0.000 1.363 58 I CB -0.212 37.836 38.000 0.079 0.000 1.051 58 I HN 0.240 nan 8.210 nan 0.000 0.413 59 L N 0.150 121.407 121.223 0.056 0.000 2.017 59 L HA -0.239 4.106 4.340 0.008 0.000 0.208 59 L C 2.780 179.672 176.870 0.036 0.000 1.073 59 L CA 1.960 56.829 54.840 0.048 0.000 0.745 59 L CB -0.282 41.808 42.059 0.051 0.000 0.894 59 L HN 0.366 nan 8.230 nan 0.000 0.432 60 S N -0.833 114.887 115.700 0.032 0.000 2.423 60 S HA -0.188 4.287 4.470 0.008 0.000 0.231 60 S C 1.841 176.455 174.600 0.024 0.000 1.014 60 S CA 1.103 59.318 58.200 0.025 0.000 0.965 60 S CB -0.574 62.639 63.200 0.022 0.000 0.785 60 S HN 0.409 nan 8.310 nan 0.000 0.495 61 I N 1.709 122.296 120.570 0.027 0.000 2.617 61 I HA 0.027 4.202 4.170 0.008 0.000 0.256 61 I C 1.916 178.047 176.117 0.022 0.000 1.167 61 I CA 0.429 61.744 61.300 0.024 0.000 1.469 61 I CB -0.155 37.861 38.000 0.027 0.000 1.098 61 I HN 0.391 nan 8.210 nan 0.000 0.436 62 L N -0.847 120.391 121.223 0.025 0.000 2.156 62 L HA -0.006 4.339 4.340 0.008 0.000 0.208 62 L C 1.975 178.856 176.870 0.019 0.000 1.095 62 L CA 1.656 56.509 54.840 0.022 0.000 0.770 62 L CB -1.238 40.836 42.059 0.025 0.000 0.914 62 L HN 0.129 nan 8.230 nan 0.000 0.439 63 L N -0.234 121.001 121.223 0.020 0.000 2.046 63 L HA -0.135 4.210 4.340 0.008 0.000 0.208 63 L C 2.689 179.569 176.870 0.017 0.000 1.077 63 L CA 1.521 56.372 54.840 0.018 0.000 0.747 63 L CB -0.667 41.403 42.059 0.019 0.000 0.896 63 L HN 0.369 nan 8.230 nan 0.000 0.432 64 E N 0.131 120.341 120.200 0.017 0.000 2.160 64 E HA -0.231 4.124 4.350 0.008 0.000 0.195 64 E C 1.807 178.415 176.600 0.014 0.000 0.991 64 E CA 1.187 57.596 56.400 0.015 0.000 0.810 64 E CB 0.059 29.768 29.700 0.015 0.000 0.742 64 E HN 0.544 nan 8.360 nan 0.000 0.466 65 E N 0.184 120.392 120.200 0.014 0.000 2.478 65 E HA 0.012 4.367 4.350 0.008 0.000 0.194 65 E C -0.058 176.548 176.600 0.011 0.000 1.045 65 E CA -0.173 56.234 56.400 0.012 0.000 0.868 65 E CB 0.577 30.284 29.700 0.011 0.000 0.885 65 E HN -0.016 nan 8.360 nan 0.000 0.505 66 V N 2.109 122.030 119.914 0.012 0.000 2.557 66 V HA -0.087 4.038 4.120 0.008 0.000 0.301 66 V C 0.444 176.545 176.094 0.012 0.000 1.026 66 V CA 0.399 62.705 62.300 0.011 0.000 1.137 66 V CB 0.985 32.816 31.823 0.013 0.000 0.917 66 V HN 0.040 nan 8.190 nan 0.000 0.484 67 S N 6.968 122.673 115.700 0.008 0.000 2.404 67 S HA 0.381 4.856 4.470 0.008 0.000 0.309 67 S C -1.232 173.372 174.600 0.008 0.000 1.076 67 S CA -1.463 56.742 58.200 0.008 0.000 1.095 67 S CB 1.218 64.420 63.200 0.004 0.000 0.972 67 S HN 0.589 nan 8.310 nan 0.000 0.484 68 P HA -0.133 nan 4.420 nan 0.000 0.216 68 P C 1.149 178.452 177.300 0.004 0.000 1.153 68 P CA 0.945 64.055 63.100 0.016 0.000 0.858 68 P CB 0.194 31.913 31.700 0.032 0.000 0.789 69 E N -1.145 119.057 120.200 0.003 0.000 2.204 69 E HA -0.166 4.189 4.350 0.008 0.000 0.194 69 E C 1.780 178.374 176.600 -0.009 0.000 0.989 69 E CA 0.525 56.923 56.400 -0.003 0.000 0.824 69 E CB -0.401 29.299 29.700 0.001 0.000 0.756 69 E HN 0.055 nan 8.360 nan 0.000 0.477 70 L N -0.465 120.752 121.223 -0.009 0.000 2.084 70 L HA -0.077 4.268 4.340 0.008 0.000 0.202 70 L C 2.193 179.045 176.870 -0.030 0.000 1.074 70 L CA 0.889 55.719 54.840 -0.017 0.000 0.757 70 L CB -0.312 41.740 42.059 -0.011 0.000 0.918 70 L HN -0.015 nan 8.230 nan 0.000 0.444 71 V N -0.663 119.236 119.914 -0.024 0.000 2.277 71 V HA -0.445 3.680 4.120 0.008 0.000 0.253 71 V C 2.546 178.612 176.094 -0.048 0.000 1.067 71 V CA 2.264 64.545 62.300 -0.032 0.000 1.047 71 V CB -1.093 30.720 31.823 -0.016 0.000 0.649 71 V HN 0.646 nan 8.190 nan 0.000 0.447 72 c N -0.950 117.628 118.600 -0.036 0.000 2.446 72 c HA -0.049 4.525 4.570 0.008 0.000 0.279 72 c C 3.164 177.222 174.090 -0.054 0.000 1.366 72 c CA 1.153 57.459 56.329 -0.038 0.000 1.763 72 c CB -0.883 41.613 42.510 -0.023 0.000 1.929 72 c HN 0.656 nan 8.230 nan 0.000 0.509 73 S N 0.080 115.746 115.700 -0.057 0.000 2.395 73 S HA 0.049 4.524 4.470 0.008 0.000 0.225 73 S C 1.712 176.205 174.600 -0.179 0.000 1.027 73 S CA 0.980 59.144 58.200 -0.061 0.000 0.965 73 S CB -0.203 62.982 63.200 -0.026 0.000 0.812 73 S HN 0.595 nan 8.310 nan 0.000 0.482 74 M N 0.592 120.075 119.600 -0.195 0.000 2.659 74 M HA 0.209 4.694 4.480 0.008 0.000 0.243 74 M C 1.036 177.084 176.300 -0.419 0.000 1.111 74 M CA 0.510 55.631 55.300 -0.298 0.000 1.070 74 M CB 0.062 32.571 32.600 -0.151 0.000 1.525 74 M HN 0.294 nan 8.290 nan 0.000 0.517 75 L N -1.812 119.221 121.223 -0.316 0.000 2.554 75 L HA 0.103 4.448 4.340 0.008 0.000 0.225 75 L C 0.030 176.788 176.870 -0.186 0.000 1.104 75 L CA 0.184 54.888 54.840 -0.227 0.000 0.866 75 L CB -0.163 41.838 42.059 -0.096 0.000 1.047 75 L HN 0.414 nan 8.230 nan 0.000 0.468 76 H N -2.941 116.125 119.070 -0.007 0.000 2.941 76 H HA -0.163 4.398 4.556 0.009 0.000 0.279 76 H C 0.847 176.175 175.328 0.001 0.000 1.247 76 H CA -0.057 55.989 56.048 -0.004 0.000 1.129 76 H CB -1.381 28.377 29.762 -0.007 0.000 1.313 76 H HN 0.083 nan 8.280 nan 0.000 0.384 77 L N -1.169 120.092 121.223 0.063 0.000 2.253 77 L HA 0.155 4.500 4.340 0.008 0.000 0.205 77 L C 1.394 178.298 176.870 0.057 0.000 1.078 77 L CA 1.215 56.092 54.840 0.062 0.000 0.805 77 L CB 0.287 42.366 42.059 0.033 0.000 0.963 77 L HN 0.437 nan 8.230 nan 0.000 0.459 78 c N 0.000 118.619 118.600 0.032 0.000 2.653 78 c HA 0.000 4.575 4.570 0.008 0.000 0.325 78 c CA 0.000 56.342 56.329 0.022 0.000 1.963 78 c CB 0.000 42.510 42.510 -0.001 0.000 2.134 78 c HN 0.000 nan 8.230 nan 0.000 0.568