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 1msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE AAQASVVANQ LIPINTALTL 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 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 A N 1.008 123.829 122.820 0.002 0.000 2.900 1 A HA 0.073 nan 4.320 nan 0.000 0.246 1 A C -1.058 176.527 177.584 0.002 0.000 1.725 1 A CA 0.008 52.046 52.037 0.001 0.000 1.400 1 A CB -1.658 17.343 19.000 0.001 0.000 0.973 1 A HN 0.078 8.229 8.150 0.002 0.000 0.635 2 Q N 0.821 120.623 119.800 0.003 0.000 2.294 2 Q HA 0.002 nan 4.340 nan 0.000 0.257 2 Q C -1.289 174.713 176.000 0.002 0.000 0.955 2 Q CA -0.802 55.003 55.803 0.004 0.000 0.936 2 Q CB 1.113 29.855 28.738 0.006 0.000 1.188 2 Q HN -0.365 7.842 8.270 0.003 0.065 0.420 3 A N 6.456 129.277 122.820 0.002 0.000 2.316 3 A HA 0.460 nan 4.320 nan 0.000 0.284 3 A C -1.174 176.408 177.584 -0.004 0.000 1.115 3 A CA -0.769 51.267 52.037 -0.002 0.000 0.812 3 A CB 1.246 20.246 19.000 -0.001 0.000 1.064 3 A HN 0.306 8.458 8.150 0.003 0.000 0.489 4 S N 0.321 116.015 115.700 -0.009 0.000 2.704 4 S HA 0.741 nan 4.470 nan 0.000 0.305 4 S C -0.761 173.825 174.600 -0.023 0.000 1.107 4 S CA -1.399 56.791 58.200 -0.017 0.000 0.993 4 S CB 2.631 65.819 63.200 -0.021 0.000 1.110 4 S HN 0.474 8.778 8.310 -0.009 0.000 0.534 5 V N 1.654 121.547 119.914 -0.036 0.000 2.508 5 V HA 0.260 nan 4.120 nan 0.000 0.281 5 V C -1.100 174.969 176.094 -0.040 0.000 1.041 5 V CA 1.009 63.285 62.300 -0.041 0.000 1.016 5 V CB -0.365 31.421 31.823 -0.061 0.000 0.984 5 V HN 0.263 8.426 8.190 -0.045 0.000 0.478 6 V N 7.019 126.915 119.914 -0.030 0.000 2.656 6 V HA 0.578 nan 4.120 nan 0.000 0.307 6 V C -1.481 174.598 176.094 -0.024 0.000 1.051 6 V CA -1.987 60.297 62.300 -0.026 0.000 0.893 6 V CB 4.133 35.945 31.823 -0.019 0.000 0.999 6 V HN 0.472 8.646 8.190 -0.026 0.000 0.426 7 A N 6.516 129.321 122.820 -0.024 0.000 2.491 7 A HA 0.028 nan 4.320 nan 0.000 0.261 7 A C -0.340 177.235 177.584 -0.015 0.000 1.101 7 A CA 0.341 52.365 52.037 -0.021 0.000 0.772 7 A CB 0.026 19.014 19.000 -0.020 0.000 1.043 7 A HN 0.704 8.838 8.150 -0.025 0.000 0.501 8 N N 3.717 122.409 118.700 -0.014 0.000 2.412 8 N HA -0.112 nan 4.740 nan 0.000 0.184 8 N C -0.970 174.535 175.510 -0.009 0.000 1.101 8 N CA 0.778 53.821 53.050 -0.010 0.000 0.881 8 N CB 0.994 39.475 38.487 -0.009 0.000 0.969 8 N HN 0.503 8.761 8.380 -0.015 0.112 0.459 9 Q N -5.495 114.300 119.800 -0.010 0.000 2.630 9 Q HA 0.003 nan 4.340 nan 0.000 0.295 9 Q C -2.161 173.834 176.000 -0.009 0.000 0.944 9 Q CA -1.622 54.176 55.803 -0.008 0.000 0.766 9 Q CB 2.089 30.823 28.738 -0.007 0.000 1.471 9 Q HN -0.751 7.454 8.270 -0.011 0.059 0.416 10 L N 0.529 121.747 121.223 -0.008 0.000 2.513 10 L HA -0.009 nan 4.340 nan 0.000 0.272 10 L C -1.171 175.693 176.870 -0.008 0.000 1.187 10 L CA 0.935 55.770 54.840 -0.008 0.000 0.895 10 L CB 0.382 42.437 42.059 -0.007 0.000 1.147 10 L HN 0.179 8.405 8.230 -0.007 0.000 0.483 11 I N 7.917 128.481 120.570 -0.010 0.000 2.312 11 I HA 0.348 nan 4.170 nan 0.000 0.290 11 I C -1.999 174.113 176.117 -0.008 0.000 1.008 11 I CA -3.101 58.193 61.300 -0.010 0.000 1.226 11 I CB 1.311 39.303 38.000 -0.014 0.000 1.371 11 I HN 0.782 8.985 8.210 -0.012 0.000 0.468 12 P HA 0.005 nan 4.420 nan 0.000 0.272 12 P C -0.478 176.820 177.300 -0.004 0.000 1.230 12 P CA -1.034 62.063 63.100 -0.005 0.000 0.788 12 P CB 0.338 32.036 31.700 -0.003 0.000 0.949 13 I N 0.639 121.206 120.570 -0.004 0.000 2.932 13 I HA -0.527 nan 4.170 nan 0.000 0.295 13 I C 0.084 176.200 176.117 -0.001 0.000 1.227 13 I CA 1.627 62.925 61.300 -0.002 0.000 1.429 13 I CB 0.440 38.439 38.000 -0.002 0.000 1.339 13 I HN -0.046 8.162 8.210 -0.003 0.000 0.589 14 N N 4.303 123.003 118.700 0.000 0.000 2.721 14 N HA -0.444 nan 4.740 nan 0.000 0.249 14 N C -1.567 173.944 175.510 0.002 0.000 1.072 14 N CA 1.735 54.787 53.050 0.002 0.000 0.710 14 N CB -1.880 36.609 38.487 0.003 0.000 0.993 14 N HN 0.241 8.621 8.380 0.000 0.000 0.547 15 T N -0.769 113.785 114.554 0.000 0.000 2.829 15 T HA 0.208 nan 4.350 nan 0.000 0.280 15 T C -1.382 173.318 174.700 0.001 0.000 0.999 15 T CA -0.714 61.386 62.100 0.000 0.000 0.983 15 T CB 2.951 71.818 68.868 -0.002 0.000 0.968 15 T HN -0.789 7.438 8.240 -0.001 0.013 0.446 16 A N 5.076 127.897 122.820 0.002 0.000 2.409 16 A HA 0.345 nan 4.320 nan 0.000 0.262 16 A C -0.485 177.100 177.584 0.002 0.000 1.113 16 A CA -0.175 51.865 52.037 0.004 0.000 0.790 16 A CB 0.543 19.546 19.000 0.006 0.000 1.046 16 A HN 0.225 8.376 8.150 0.002 0.000 0.496 17 L N 4.090 125.313 121.223 0.002 0.000 2.416 17 L HA 0.065 nan 4.340 nan 0.000 0.272 17 L C 0.172 177.043 176.870 0.001 0.000 1.161 17 L CA 0.116 54.955 54.840 -0.002 0.000 0.845 17 L CB 0.414 42.470 42.059 -0.005 0.000 1.119 17 L HN 0.261 8.494 8.230 0.004 0.000 0.464 18 T N -0.228 114.325 114.554 -0.001 0.000 2.926 18 T HA 0.317 nan 4.350 nan 0.000 0.289 18 T C 1.449 176.148 174.700 -0.002 0.000 1.054 18 T CA -2.086 60.014 62.100 -0.000 0.000 1.015 18 T CB 2.887 71.755 68.868 -0.000 0.000 1.167 18 T HN -0.277 7.960 8.240 -0.004 0.000 0.526 19 L N 0.657 121.880 121.223 -0.000 0.000 2.191 19 L HA -0.201 nan 4.340 nan 0.000 0.212 19 L C 2.122 178.990 176.870 -0.003 0.000 1.103 19 L CA 2.668 57.507 54.840 -0.001 0.000 0.769 19 L CB -0.756 41.303 42.059 0.001 0.000 0.908 19 L HN 0.423 8.653 8.230 0.001 0.000 0.438 20 V N -6.689 113.223 119.914 -0.003 0.000 3.078 20 V HA -0.268 nan 4.120 nan 0.000 0.265 20 V C 0.758 176.849 176.094 -0.006 0.000 1.122 20 V CA 2.438 64.736 62.300 -0.004 0.000 1.141 20 V CB -0.968 30.854 31.823 -0.003 0.000 0.735 20 V HN -0.309 7.879 8.190 -0.002 0.000 0.498 21 M N -2.073 117.523 119.600 -0.007 0.000 2.558 21 M HA -0.044 nan 4.480 nan 0.000 0.255 21 M C -0.554 175.738 176.300 -0.013 0.000 1.113 21 M CA 1.792 57.086 55.300 -0.010 0.000 1.097 21 M CB 0.900 33.494 32.600 -0.010 0.000 1.426 21 M HN -0.654 7.470 8.290 -0.006 0.162 0.488 22 M N -1.989 117.603 119.600 -0.012 0.000 2.204 22 M HA 0.380 nan 4.480 nan 0.000 0.293 22 M C -1.194 175.098 176.300 -0.012 0.000 0.994 22 M CA -0.588 54.703 55.300 -0.016 0.000 0.925 22 M CB 2.224 34.813 32.600 -0.018 0.000 1.577 22 M HN -0.754 7.474 8.290 -0.009 0.057 0.439 23 R N 1.811 122.303 120.500 -0.013 0.000 2.893 23 R HA 0.460 nan 4.340 nan 0.000 0.245 23 R C -2.096 174.197 176.300 -0.012 0.000 1.192 23 R CA -1.822 54.272 56.100 -0.010 0.000 1.077 23 R CB 2.827 33.122 30.300 -0.009 0.000 1.253 23 R HN 0.929 9.189 8.270 -0.016 0.000 0.505 24 S N -0.924 114.770 115.700 -0.009 0.000 2.526 24 S HA 0.713 nan 4.470 nan 0.000 0.293 24 S C -1.287 173.308 174.600 -0.008 0.000 1.092 24 S CA -1.252 56.942 58.200 -0.009 0.000 0.980 24 S CB 1.976 65.172 63.200 -0.006 0.000 1.048 24 S HN -0.045 8.261 8.310 -0.007 0.000 0.483 25 E N 3.415 123.610 120.200 -0.009 0.000 2.412 25 E HA 0.189 nan 4.350 nan 0.000 0.279 25 E C -2.095 174.501 176.600 -0.007 0.000 0.984 25 E CA -0.726 55.669 56.400 -0.007 0.000 0.788 25 E CB 4.445 34.140 29.700 -0.008 0.000 1.277 25 E HN 0.166 8.520 8.360 -0.010 0.000 0.455 26 V N 3.772 123.684 119.914 -0.005 0.000 2.353 26 V HA 0.268 nan 4.120 nan 0.000 0.264 26 V C -0.588 175.503 176.094 -0.005 0.000 1.049 26 V CA -0.150 62.148 62.300 -0.004 0.000 0.896 26 V CB -1.290 30.531 31.823 -0.002 0.000 1.025 26 V HN 0.200 8.387 8.190 -0.004 0.000 0.475 27 V N 3.445 123.356 119.914 -0.006 0.000 3.102 27 V HA 0.579 nan 4.120 nan 0.000 0.312 27 V C -1.451 174.640 176.094 -0.005 0.000 1.135 27 V CA -2.391 59.906 62.300 -0.006 0.000 1.022 27 V CB 3.326 35.144 31.823 -0.009 0.000 1.056 27 V HN -0.104 8.083 8.190 -0.006 0.000 0.436 28 T N -3.016 111.535 114.554 -0.005 0.000 2.886 28 T HA 0.576 nan 4.350 nan 0.000 0.292 28 T C -2.220 172.477 174.700 -0.005 0.000 1.012 28 T CA -2.105 59.992 62.100 -0.004 0.000 0.982 28 T CB 0.861 69.728 68.868 -0.002 0.000 1.018 28 T HN -0.148 8.089 8.240 -0.005 0.000 0.451 29 P HA 0.140 nan 4.420 nan 0.000 0.272 29 P C -1.309 175.988 177.300 -0.005 0.000 1.230 29 P CA -0.669 62.429 63.100 -0.004 0.000 0.788 29 P CB 0.882 32.581 31.700 -0.003 0.000 0.949 30 V N 0.633 120.546 119.914 -0.003 0.000 2.555 30 V HA -0.036 nan 4.120 nan 0.000 0.286 30 V C -0.217 175.873 176.094 -0.006 0.000 1.044 30 V CA 0.322 62.620 62.300 -0.003 0.000 1.026 30 V CB 0.622 32.447 31.823 0.003 0.000 0.981 30 V HN 0.116 8.306 8.190 -0.000 0.000 0.480 31 G N 7.221 116.012 108.800 -0.016 0.000 2.890 31 G HA2 0.451 nan 3.960 nan 0.000 0.189 31 G HA3 0.451 nan 3.960 nan 0.000 0.189 31 G C -1.109 173.771 174.900 -0.033 0.000 1.342 31 G CA -1.710 43.371 45.100 -0.031 0.000 1.026 31 G HN 0.122 8.403 8.290 -0.016 0.000 0.579 32 I N 2.464 122.985 120.570 -0.081 0.000 2.741 32 I HA -0.078 nan 4.170 nan 0.000 0.288 32 I C -1.001 175.095 176.117 -0.036 0.000 1.192 32 I CA -1.291 59.950 61.300 -0.098 0.000 1.426 32 I CB -0.176 37.653 38.000 -0.286 0.000 1.367 32 I HN 0.242 8.387 8.210 -0.109 0.000 0.563 33 P HA -0.036 nan 4.420 nan 0.000 0.268 33 P C -0.305 177.002 177.300 0.011 0.000 1.205 33 P CA -0.052 63.059 63.100 0.019 0.000 0.771 33 P CB 0.181 31.905 31.700 0.039 0.000 0.858 34 A N 3.679 126.501 122.820 0.005 0.000 1.986 34 A HA -0.385 nan 4.320 nan 0.000 0.220 34 A C 2.185 179.775 177.584 0.011 0.000 1.171 34 A CA 3.218 55.256 52.037 0.002 0.000 0.640 34 A CB -0.385 18.616 19.000 0.001 0.000 0.811 34 A HN 0.292 8.445 8.150 0.005 0.000 0.451 35 E N -2.427 117.785 120.200 0.020 0.000 2.209 35 E HA -0.333 nan 4.350 nan 0.000 0.196 35 E C 1.445 178.067 176.600 0.036 0.000 0.993 35 E CA 2.890 59.305 56.400 0.025 0.000 0.819 35 E CB -0.618 29.098 29.700 0.027 0.000 0.745 35 E HN 0.284 8.637 8.360 0.019 0.019 0.477 36 D N -2.219 118.212 120.400 0.051 0.000 2.349 36 D HA 0.018 nan 4.640 nan 0.000 0.224 36 D C 1.033 177.368 176.300 0.058 0.000 1.029 36 D CA 1.005 55.053 54.000 0.080 0.000 0.879 36 D CB 0.002 40.896 40.800 0.157 0.000 0.906 36 D HN -0.336 7.923 8.370 0.047 0.139 0.528 37 I N 0.676 121.261 120.570 0.026 0.000 2.151 37 I HA -0.408 nan 4.170 nan 0.000 0.243 37 I C -1.385 174.745 176.117 0.022 0.000 1.080 37 I CA 5.978 67.287 61.300 0.013 0.000 1.339 37 I CB -2.119 35.883 38.000 0.004 0.000 1.039 37 I HN -0.496 7.564 8.210 0.021 0.162 0.409 38 P HA -0.236 nan 4.420 nan 0.000 0.216 38 P C 1.803 179.123 177.300 0.033 0.000 1.153 38 P CA 2.805 65.919 63.100 0.024 0.000 0.858 38 P CB -0.484 31.229 31.700 0.021 0.000 0.789 39 R N -3.336 117.194 120.500 0.050 0.000 2.096 39 R HA -0.255 nan 4.340 nan 0.000 0.235 39 R C 1.349 177.697 176.300 0.079 0.000 1.127 39 R CA 2.543 58.684 56.100 0.068 0.000 0.968 39 R CB -0.337 30.025 30.300 0.105 0.000 0.861 39 R HN -0.497 7.795 8.270 0.053 0.010 0.440 40 L N -3.535 117.731 121.223 0.072 0.000 2.291 40 L HA -0.136 nan 4.340 nan 0.000 0.214 40 L C 0.553 177.442 176.870 0.032 0.000 1.120 40 L CA 1.059 55.932 54.840 0.055 0.000 0.799 40 L CB 0.254 42.318 42.059 0.008 0.000 0.925 40 L HN -0.644 7.526 8.230 0.063 0.098 0.446 41 V N -0.168 119.761 119.914 0.026 0.000 2.557 41 V HA -0.308 nan 4.120 nan 0.000 0.301 41 V C 0.416 176.522 176.094 0.020 0.000 1.026 41 V CA 1.937 64.247 62.300 0.017 0.000 1.137 41 V CB -1.258 30.573 31.823 0.014 0.000 0.917 41 V HN -0.616 7.565 8.190 0.027 0.026 0.484 42 S N 2.111 117.820 115.700 0.015 0.000 2.857 42 S HA -0.473 nan 4.470 nan 0.000 0.268 42 S C -0.583 174.028 174.600 0.018 0.000 1.297 42 S CA 1.865 60.073 58.200 0.014 0.000 1.280 42 S CB -1.124 62.084 63.200 0.013 0.000 1.562 42 S HN 0.690 8.898 8.310 0.011 0.108 0.661 43 M N 1.850 121.465 119.600 0.025 0.000 2.255 43 M HA -0.024 nan 4.480 nan 0.000 0.336 43 M C -0.598 175.714 176.300 0.020 0.000 1.135 43 M CA 1.050 56.369 55.300 0.031 0.000 1.145 43 M CB 1.289 33.921 32.600 0.054 0.000 1.473 43 M HN -0.386 7.748 8.290 0.025 0.171 0.462 44 Q N -0.195 119.617 119.800 0.020 0.000 2.235 44 Q HA 0.687 nan 4.340 nan 0.000 0.256 44 Q C -0.623 175.382 176.000 0.008 0.000 0.951 44 Q CA -1.174 54.636 55.803 0.011 0.000 0.890 44 Q CB 1.930 30.674 28.738 0.011 0.000 1.279 44 Q HN 0.306 8.591 8.270 0.025 0.000 0.444 45 V N -3.235 116.679 119.914 0.000 0.000 2.785 45 V HA 0.432 nan 4.120 nan 0.000 0.300 45 V C -0.316 175.778 176.094 0.000 0.000 1.062 45 V CA -2.103 60.194 62.300 -0.005 0.000 1.029 45 V CB 0.347 32.162 31.823 -0.013 0.000 1.024 45 V HN -0.146 8.043 8.190 -0.001 0.000 0.477 46 N N 1.749 120.449 118.700 0.001 0.000 2.230 46 N HA 0.120 nan 4.740 nan 0.000 0.202 46 N C -1.004 174.506 175.510 0.000 0.000 1.119 46 N CA -0.134 52.918 53.050 0.003 0.000 0.851 46 N CB 0.797 39.289 38.487 0.008 0.000 0.990 46 N HN 0.531 8.910 8.380 -0.002 0.000 0.497 47 R N -3.850 116.648 120.500 -0.003 0.000 2.692 47 R HA 0.130 nan 4.340 nan 0.000 0.269 47 R C -2.229 174.067 176.300 -0.007 0.000 1.030 47 R CA -1.465 54.632 56.100 -0.004 0.000 0.882 47 R CB 1.939 32.236 30.300 -0.005 0.000 1.250 47 R HN -0.689 7.509 8.270 -0.006 0.069 0.465 48 A N 0.847 123.664 122.820 -0.006 0.000 2.511 48 A HA 0.036 nan 4.320 nan 0.000 0.242 48 A C -0.628 176.950 177.584 -0.010 0.000 1.069 48 A CA 0.384 52.416 52.037 -0.007 0.000 0.763 48 A CB 0.387 19.384 19.000 -0.006 0.000 1.001 48 A HN 0.265 8.412 8.150 -0.005 0.000 0.498 49 V N 5.388 125.295 119.914 -0.012 0.000 2.293 49 V HA 0.260 nan 4.120 nan 0.000 0.275 49 V C -2.095 173.991 176.094 -0.013 0.000 1.021 49 V CA -2.932 59.359 62.300 -0.015 0.000 0.815 49 V CB 1.177 32.988 31.823 -0.021 0.000 1.025 49 V HN 0.679 8.755 8.190 -0.012 0.107 0.448 50 P HA 0.013 nan 4.420 nan 0.000 0.268 50 P C -0.943 176.350 177.300 -0.011 0.000 1.208 50 P CA -0.381 62.713 63.100 -0.010 0.000 0.777 50 P CB 0.486 32.181 31.700 -0.009 0.000 0.875 51 L N 1.277 122.494 121.223 -0.010 0.000 2.615 51 L HA -0.454 nan 4.340 nan 0.000 0.284 51 L C 0.565 177.429 176.870 -0.010 0.000 1.237 51 L CA 1.509 56.343 54.840 -0.010 0.000 0.905 51 L CB -0.307 41.747 42.059 -0.008 0.000 1.149 51 L HN -0.097 8.128 8.230 -0.008 0.000 0.499 52 G N 6.460 115.253 108.800 -0.012 0.000 2.179 52 G HA2 -0.377 nan 3.960 nan 0.000 0.260 52 G HA3 -0.377 nan 3.960 nan 0.000 0.260 52 G C -0.504 174.388 174.900 -0.014 0.000 0.977 52 G CA 0.245 45.339 45.100 -0.012 0.000 0.641 52 G HN 0.507 8.682 8.290 -0.012 0.107 0.533 53 T N 4.014 118.559 114.554 -0.016 0.000 2.884 53 T HA 0.084 nan 4.350 nan 0.000 0.298 53 T C -0.190 174.496 174.700 -0.024 0.000 0.998 53 T CA 0.831 62.920 62.100 -0.018 0.000 1.124 53 T CB 0.999 69.855 68.868 -0.019 0.000 0.931 53 T HN -0.500 7.675 8.240 -0.016 0.055 0.531 54 T N 7.328 121.868 114.554 -0.025 0.000 2.834 54 T HA 0.135 nan 4.350 nan 0.000 0.298 54 T C -0.446 174.227 174.700 -0.044 0.000 0.966 54 T CA 0.513 62.594 62.100 -0.032 0.000 1.141 54 T CB 0.024 68.875 68.868 -0.027 0.000 0.905 54 T HN 0.320 8.548 8.240 -0.021 0.000 0.535 55 L N 7.574 128.761 121.223 -0.061 0.000 2.360 55 L HA 0.196 nan 4.340 nan 0.000 0.276 55 L C -0.822 175.983 176.870 -0.108 0.000 1.121 55 L CA -0.416 54.372 54.840 -0.087 0.000 0.845 55 L CB -0.360 41.632 42.059 -0.112 0.000 1.143 55 L HN 0.706 8.794 8.230 -0.059 0.107 0.452 56 M N 3.946 123.487 119.600 -0.099 0.000 2.537 56 M HA 0.380 nan 4.480 nan 0.000 0.324 56 M C -1.041 175.184 176.300 -0.125 0.000 1.187 56 M CA -3.553 51.694 55.300 -0.088 0.000 0.993 56 M CB -1.100 31.475 32.600 -0.041 0.000 1.666 56 M HN -0.466 7.774 8.290 -0.084 0.000 0.461 57 P HA -0.238 nan 4.420 nan 0.000 0.216 57 P C 0.542 177.877 177.300 0.058 0.000 1.150 57 P CA 2.894 65.984 63.100 -0.017 0.000 0.843 57 P CB -0.367 31.461 31.700 0.213 0.000 0.787 58 D N -5.087 115.334 120.400 0.034 0.000 2.371 58 D HA -0.145 nan 4.640 nan 0.000 0.221 58 D C 0.895 177.203 176.300 0.013 0.000 0.986 58 D CA 2.150 56.171 54.000 0.035 0.000 0.899 58 D CB -1.529 39.286 40.800 0.025 0.000 0.902 58 D HN 0.648 9.011 8.370 0.018 0.018 0.530 59 M N -1.621 117.970 119.600 -0.015 0.000 2.509 59 M HA 0.046 nan 4.480 nan 0.000 0.250 59 M C -0.975 175.314 176.300 -0.018 0.000 1.132 59 M CA 1.643 56.930 55.300 -0.022 0.000 1.080 59 M CB 1.265 33.840 32.600 -0.041 0.000 1.408 59 M HN -0.454 7.637 8.290 -0.036 0.177 0.484 60 V N 0.363 120.270 119.914 -0.011 0.000 2.384 60 V HA 0.235 nan 4.120 nan 0.000 0.287 60 V C -0.984 175.152 176.094 0.069 0.000 1.020 60 V CA -1.877 60.430 62.300 0.011 0.000 0.850 60 V CB 0.213 32.013 31.823 -0.038 0.000 0.987 60 V HN -0.687 7.452 8.190 0.001 0.052 0.436 61 K N 7.673 128.104 120.400 0.051 0.000 2.383 61 K HA -0.039 nan 4.320 nan 0.000 0.286 61 K C 0.776 177.418 176.600 0.070 0.000 1.051 61 K CA 0.645 56.964 56.287 0.053 0.000 0.974 61 K CB -0.057 32.462 32.500 0.032 0.000 0.968 61 K HN 0.750 9.021 8.250 0.034 0.000 0.475 62 G N 3.057 111.898 108.800 0.070 0.000 2.176 62 G HA2 -0.406 nan 3.960 nan 0.000 0.253 62 G HA3 -0.406 nan 3.960 nan 0.000 0.253 62 G C -0.982 173.965 174.900 0.078 0.000 0.979 62 G CA 0.008 45.141 45.100 0.056 0.000 0.641 62 G HN 0.376 8.706 8.290 0.066 0.000 0.530 63 Y N 1.814 122.114 120.300 -0.000 0.000 2.335 63 Y HA -0.112 4.438 4.550 -0.000 0.000 0.331 63 Y C -1.902 173.998 175.900 -0.000 0.000 1.094 63 Y CA 0.157 58.257 58.100 -0.000 0.000 1.253 63 Y CB 0.549 39.009 38.460 -0.000 0.000 1.203 63 Y HN -0.798 7.581 8.280 0.215 0.030 0.508 64 A N 6.803 129.237 122.820 -0.644 0.000 2.398 64 A HA 0.254 nan 4.320 nan 0.000 0.301 64 A C -1.305 175.824 177.584 -0.758 0.000 1.041 64 A CA -0.518 51.217 52.037 -0.503 0.000 0.711 64 A CB 1.820 20.682 19.000 -0.231 0.000 1.240 64 A HN 0.290 8.019 8.150 -0.703 0.000 0.420 65 A N 0.000 122.481 122.820 -0.565 0.000 2.254 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A CA 0.000 51.823 52.037 -0.356 0.000 0.836 65 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 65 A HN 0.000 7.939 8.150 -0.352 0.000 0.486