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 1msj_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINVALTL 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 19.002 19.000 0.003 0.000 0.831 1 N N -0.706 117.995 118.700 0.002 0.000 2.280 1 N HA 0.306 5.046 4.740 -0.001 0.000 0.192 1 N C 0.625 176.136 175.510 0.003 0.000 1.109 1 N CA 1.073 54.124 53.050 0.002 0.000 0.855 1 N CB 0.206 38.695 38.487 0.003 0.000 0.974 1 N HN 0.770 nan 8.380 nan 0.000 0.482 2 Q N 1.570 121.372 119.800 0.003 0.000 2.276 2 Q HA 0.542 4.882 4.340 -0.001 0.000 0.267 2 Q C -0.131 175.871 176.000 0.003 0.000 1.135 2 Q CA -0.186 55.620 55.803 0.004 0.000 0.910 2 Q CB 0.077 28.819 28.738 0.006 0.000 1.271 2 Q HN 0.568 nan 8.270 nan 0.000 0.417 3 A N 3.713 126.534 122.820 0.003 0.000 2.327 3 A HA 0.676 4.995 4.320 -0.001 0.000 0.283 3 A C -0.308 177.275 177.584 -0.001 0.000 1.127 3 A CA -0.408 51.629 52.037 0.000 0.000 0.810 3 A CB 0.820 19.820 19.000 0.000 0.000 1.066 3 A HN 0.756 nan 8.150 nan 0.000 0.492 4 S N -0.089 115.607 115.700 -0.006 0.000 2.739 4 S HA 0.555 5.024 4.470 -0.001 0.000 0.306 4 S C -0.240 174.350 174.600 -0.017 0.000 1.115 4 S CA -0.656 57.537 58.200 -0.012 0.000 0.985 4 S CB 1.565 64.754 63.200 -0.018 0.000 1.133 4 S HN 0.586 nan 8.310 nan 0.000 0.541 5 V N 2.145 122.042 119.914 -0.028 0.000 2.508 5 V HA 0.323 4.442 4.120 -0.001 0.000 0.281 5 V C -0.361 175.712 176.094 -0.034 0.000 1.041 5 V CA -0.120 62.160 62.300 -0.033 0.000 1.016 5 V CB 0.593 32.384 31.823 -0.053 0.000 0.984 5 V HN 0.585 nan 8.190 nan 0.000 0.478 6 V N 4.013 123.911 119.914 -0.026 0.000 2.656 6 V HA 0.662 4.782 4.120 -0.001 0.000 0.307 6 V C 0.427 176.508 176.094 -0.022 0.000 1.051 6 V CA -0.878 61.408 62.300 -0.024 0.000 0.893 6 V CB 1.992 33.805 31.823 -0.017 0.000 0.999 6 V HN 0.996 nan 8.190 nan 0.000 0.426 7 A N 2.828 125.634 122.820 -0.022 0.000 2.524 7 A HA 0.155 4.474 4.320 -0.001 0.000 0.250 7 A C 0.989 178.565 177.584 -0.014 0.000 1.078 7 A CA 0.230 52.255 52.037 -0.019 0.000 0.761 7 A CB -0.264 18.725 19.000 -0.019 0.000 1.012 7 A HN 0.952 nan 8.150 nan 0.000 0.500 8 N N 1.154 119.847 118.700 -0.012 0.000 2.336 8 N HA -0.000 4.740 4.740 -0.001 0.000 0.189 8 N C 0.143 175.648 175.510 -0.008 0.000 1.113 8 N CA 0.576 53.621 53.050 -0.009 0.000 0.858 8 N CB 0.122 38.604 38.487 -0.008 0.000 0.970 8 N HN 0.914 nan 8.380 nan 0.000 0.471 9 Q N -0.492 119.303 119.800 -0.009 0.000 2.687 9 Q HA 0.249 4.589 4.340 -0.001 0.000 0.295 9 Q C -1.453 174.542 176.000 -0.009 0.000 0.920 9 Q CA -0.904 54.895 55.803 -0.007 0.000 0.766 9 Q CB 1.093 29.827 28.738 -0.006 0.000 1.467 9 Q HN -0.018 nan 8.270 nan 0.000 0.415 10 L N 1.591 122.809 121.223 -0.008 0.000 2.418 10 L HA 0.398 4.738 4.340 -0.001 0.000 0.274 10 L C -1.173 175.692 176.870 -0.008 0.000 1.135 10 L CA 0.186 55.021 54.840 -0.008 0.000 0.870 10 L CB 0.344 42.399 42.059 -0.007 0.000 1.154 10 L HN 0.589 nan 8.230 nan 0.000 0.462 11 I N 8.516 129.080 120.570 -0.010 0.000 2.306 11 I HA 0.331 4.501 4.170 -0.001 0.000 0.288 11 I C -1.919 174.193 176.117 -0.009 0.000 1.036 11 I CA -1.908 59.386 61.300 -0.010 0.000 1.221 11 I CB 0.861 38.852 38.000 -0.014 0.000 1.385 11 I HN 0.552 nan 8.210 nan 0.000 0.472 12 P HA 0.092 nan 4.420 nan 0.000 0.272 12 P C -0.069 177.228 177.300 -0.005 0.000 1.240 12 P CA -0.304 62.793 63.100 -0.005 0.000 0.791 12 P CB 1.390 33.087 31.700 -0.004 0.000 0.978 13 I N 1.378 121.946 120.570 -0.004 0.000 2.710 13 I HA -0.112 4.057 4.170 -0.001 0.000 0.286 13 I C 0.578 176.693 176.117 -0.002 0.000 1.181 13 I CA 0.535 61.833 61.300 -0.004 0.000 1.430 13 I CB -0.687 37.311 38.000 -0.003 0.000 1.367 13 I HN 0.571 nan 8.210 nan 0.000 0.577 14 N N 2.292 120.991 118.700 -0.001 0.000 2.878 14 N HA -0.190 4.549 4.740 -0.001 0.000 0.247 14 N C -0.317 175.194 175.510 0.001 0.000 1.021 14 N CA 0.524 53.575 53.050 0.001 0.000 0.873 14 N CB -0.922 37.566 38.487 0.001 0.000 1.128 14 N HN 0.393 nan 8.380 nan 0.000 0.571 15 V N 0.577 120.490 119.914 -0.001 0.000 2.732 15 V HA 0.663 4.783 4.120 -0.001 0.000 0.297 15 V C 0.384 176.478 176.094 0.000 0.000 1.060 15 V CA -0.059 62.240 62.300 -0.000 0.000 1.038 15 V CB 1.322 33.144 31.823 -0.002 0.000 1.003 15 V HN 0.212 nan 8.190 nan 0.000 0.481 16 A N 6.692 129.513 122.820 0.002 0.000 2.309 16 A HA 0.576 4.896 4.320 -0.001 0.000 0.290 16 A C -0.398 177.187 177.584 0.002 0.000 1.206 16 A CA -0.569 51.471 52.037 0.004 0.000 0.850 16 A CB 0.129 19.132 19.000 0.006 0.000 1.118 16 A HN 0.814 nan 8.150 nan 0.000 0.523 17 L N 3.035 124.259 121.223 0.002 0.000 2.540 17 L HA 0.206 4.546 4.340 -0.001 0.000 0.276 17 L C 1.313 178.184 176.870 0.002 0.000 1.212 17 L CA 1.266 56.105 54.840 -0.001 0.000 0.893 17 L CB 0.029 42.086 42.059 -0.003 0.000 1.138 17 L HN 0.912 nan 8.230 nan 0.000 0.491 18 T N 0.230 114.784 114.554 -0.000 0.000 2.926 18 T HA 0.411 4.760 4.350 -0.001 0.000 0.289 18 T C 0.901 175.601 174.700 -0.000 0.000 1.054 18 T CA -0.897 61.204 62.100 0.001 0.000 1.015 18 T CB 1.046 69.915 68.868 0.001 0.000 1.167 18 T HN 0.221 nan 8.240 nan 0.000 0.526 19 L N 1.606 122.830 121.223 0.001 0.000 2.191 19 L HA 0.053 4.392 4.340 -0.001 0.000 0.212 19 L C 2.643 179.512 176.870 -0.001 0.000 1.103 19 L CA 1.213 56.053 54.840 0.001 0.000 0.769 19 L CB -0.879 41.181 42.059 0.002 0.000 0.908 19 L HN 0.752 nan 8.230 nan 0.000 0.438 20 V N -0.815 119.098 119.914 -0.001 0.000 2.626 20 V HA -0.252 3.868 4.120 -0.001 0.000 0.252 20 V C 2.214 178.306 176.094 -0.004 0.000 1.067 20 V CA 1.401 63.700 62.300 -0.002 0.000 1.081 20 V CB -0.117 31.704 31.823 -0.002 0.000 0.686 20 V HN 0.451 nan 8.190 nan 0.000 0.468 21 M N -0.889 118.707 119.600 -0.005 0.000 2.562 21 M HA 0.165 4.644 4.480 -0.001 0.000 0.257 21 M C 0.457 176.750 176.300 -0.011 0.000 1.099 21 M CA 1.036 56.331 55.300 -0.008 0.000 1.099 21 M CB 0.044 32.638 32.600 -0.009 0.000 1.427 21 M HN 0.198 nan 8.290 nan 0.000 0.489 22 M N 1.241 120.836 119.600 -0.010 0.000 2.125 22 M HA 0.360 4.839 4.480 -0.001 0.000 0.321 22 M C -0.176 176.119 176.300 -0.010 0.000 0.983 22 M CA -0.440 54.852 55.300 -0.013 0.000 0.934 22 M CB 1.732 34.323 32.600 -0.014 0.000 1.542 22 M HN 0.122 nan 8.290 nan 0.000 0.424 23 R N 0.851 121.344 120.500 -0.011 0.000 2.810 23 R HA 0.794 5.134 4.340 -0.001 0.000 0.245 23 R C -0.660 175.635 176.300 -0.009 0.000 1.168 23 R CA -0.889 55.206 56.100 -0.008 0.000 1.096 23 R CB 1.481 31.776 30.300 -0.007 0.000 1.259 23 R HN 0.493 nan 8.270 nan 0.000 0.518 24 S N -0.583 115.113 115.700 -0.007 0.000 2.478 24 S HA 0.363 4.833 4.470 -0.001 0.000 0.312 24 S C -1.251 173.346 174.600 -0.006 0.000 1.094 24 S CA -0.578 57.619 58.200 -0.006 0.000 1.081 24 S CB 0.888 64.087 63.200 -0.003 0.000 1.007 24 S HN 0.616 nan 8.310 nan 0.000 0.475 25 E N 2.143 122.339 120.200 -0.007 0.000 2.392 25 E HA 0.312 4.661 4.350 -0.001 0.000 0.279 25 E C -1.445 175.152 176.600 -0.005 0.000 0.964 25 E CA -0.834 55.563 56.400 -0.006 0.000 0.777 25 E CB 2.074 31.770 29.700 -0.007 0.000 1.249 25 E HN 0.433 nan 8.360 nan 0.000 0.449 26 V N 3.209 123.121 119.914 -0.004 0.000 2.352 26 V HA 0.137 4.256 4.120 -0.001 0.000 0.253 26 V C 0.045 176.136 176.094 -0.004 0.000 1.083 26 V CA -0.098 62.200 62.300 -0.003 0.000 0.993 26 V CB -0.191 31.631 31.823 -0.002 0.000 1.111 26 V HN 0.388 nan 8.190 nan 0.000 0.490 27 V N 2.421 122.332 119.914 -0.005 0.000 2.960 27 V HA 0.940 5.059 4.120 -0.001 0.000 0.315 27 V C -0.092 175.999 176.094 -0.005 0.000 1.087 27 V CA -0.642 61.655 62.300 -0.006 0.000 0.982 27 V CB 2.273 34.090 31.823 -0.009 0.000 1.039 27 V HN 0.678 nan 8.190 nan 0.000 0.437 28 T N 0.432 114.983 114.554 -0.005 0.000 2.863 28 T HA 0.747 5.096 4.350 -0.001 0.000 0.285 28 T C -2.147 172.550 174.700 -0.005 0.000 1.009 28 T CA -1.112 60.986 62.100 -0.004 0.000 0.989 28 T CB 1.238 70.104 68.868 -0.003 0.000 1.004 28 T HN 0.966 nan 8.240 nan 0.000 0.455 29 P HA 0.348 nan 4.420 nan 0.000 0.272 29 P C -0.523 176.773 177.300 -0.006 0.000 1.240 29 P CA -0.558 62.539 63.100 -0.005 0.000 0.791 29 P CB 0.479 32.176 31.700 -0.004 0.000 0.978 30 V N 0.662 120.574 119.914 -0.004 0.000 2.614 30 V HA 0.427 4.547 4.120 -0.001 0.000 0.291 30 V C 1.211 177.301 176.094 -0.008 0.000 1.049 30 V CA 0.728 63.025 62.300 -0.004 0.000 1.038 30 V CB 0.586 32.410 31.823 0.002 0.000 0.980 30 V HN 0.991 nan 8.190 nan 0.000 0.481 31 G N 3.563 112.353 108.800 -0.017 0.000 3.175 31 G HA2 0.558 4.518 3.960 -0.001 0.000 0.153 31 G HA3 0.558 4.518 3.960 -0.001 0.000 0.153 31 G C -0.187 174.692 174.900 -0.035 0.000 1.216 31 G CA -1.065 44.016 45.100 -0.032 0.000 0.943 31 G HN 0.571 nan 8.290 nan 0.000 0.611 32 I N 2.593 123.114 120.570 -0.080 0.000 2.683 32 I HA 0.096 4.266 4.170 -0.001 0.000 0.286 32 I C -1.992 174.110 176.117 -0.025 0.000 1.175 32 I CA -0.983 60.264 61.300 -0.088 0.000 1.429 32 I CB 1.121 38.976 38.000 -0.242 0.000 1.371 32 I HN 0.098 nan 8.210 nan 0.000 0.569 33 P HA -0.014 nan 4.420 nan 0.000 0.268 33 P C 0.194 177.505 177.300 0.018 0.000 1.204 33 P CA 0.039 63.154 63.100 0.026 0.000 0.768 33 P CB 0.955 32.682 31.700 0.046 0.000 0.842 34 A N 4.298 127.124 122.820 0.009 0.000 2.024 34 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 34 A C 1.836 179.429 177.584 0.015 0.000 1.164 34 A CA 1.636 53.677 52.037 0.006 0.000 0.643 34 A CB -1.054 17.948 19.000 0.003 0.000 0.806 34 A HN 0.714 nan 8.150 nan 0.000 0.451 35 E N -0.151 120.061 120.200 0.021 0.000 2.209 35 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 35 E C 0.391 177.011 176.600 0.035 0.000 0.993 35 E CA 1.376 57.791 56.400 0.025 0.000 0.819 35 E CB -0.464 29.251 29.700 0.025 0.000 0.745 35 E HN 0.478 nan 8.360 nan 0.000 0.477 36 D N 0.668 121.098 120.400 0.050 0.000 2.349 36 D HA 0.076 4.715 4.640 -0.001 0.000 0.224 36 D C 1.745 178.079 176.300 0.057 0.000 1.029 36 D CA 0.167 54.212 54.000 0.075 0.000 0.879 36 D CB -0.068 40.816 40.800 0.140 0.000 0.906 36 D HN 0.299 nan 8.370 nan 0.000 0.528 37 I N 1.422 122.010 120.570 0.030 0.000 2.194 37 I HA -0.247 3.922 4.170 -0.001 0.000 0.246 37 I C -0.602 175.529 176.117 0.024 0.000 1.093 37 I CA 1.166 62.477 61.300 0.018 0.000 1.355 37 I CB -1.172 36.833 38.000 0.008 0.000 1.046 37 I HN 0.031 nan 8.210 nan 0.000 0.413 38 P HA -0.221 nan 4.420 nan 0.000 0.217 38 P C 0.749 178.068 177.300 0.032 0.000 1.162 38 P CA 1.744 64.859 63.100 0.024 0.000 0.901 38 P CB -0.231 31.482 31.700 0.022 0.000 0.793 39 R N -0.808 119.720 120.500 0.047 0.000 2.449 39 R HA 0.222 4.562 4.340 -0.001 0.000 0.262 39 R C 1.306 177.655 176.300 0.081 0.000 1.006 39 R CA 0.202 56.335 56.100 0.056 0.000 1.104 39 R CB -0.722 29.611 30.300 0.054 0.000 1.206 39 R HN 0.249 nan 8.270 nan 0.000 0.538 40 L N 0.261 121.525 121.223 0.068 0.000 2.609 40 L HA 0.215 4.555 4.340 -0.001 0.000 0.230 40 L C 0.235 177.128 176.870 0.038 0.000 1.087 40 L CA -0.269 54.610 54.840 0.065 0.000 0.874 40 L CB 0.735 42.813 42.059 0.031 0.000 1.114 40 L HN -0.014 nan 8.230 nan 0.000 0.488 41 V N 0.657 120.588 119.914 0.028 0.000 2.694 41 V HA -0.029 4.091 4.120 -0.001 0.000 0.306 41 V C 1.227 177.334 176.094 0.021 0.000 1.054 41 V CA 1.009 63.321 62.300 0.019 0.000 1.161 41 V CB 1.001 32.833 31.823 0.015 0.000 0.916 41 V HN 0.617 nan 8.190 nan 0.000 0.490 42 S N 1.449 117.159 115.700 0.016 0.000 2.596 42 S HA -0.199 4.271 4.470 -0.001 0.000 0.260 42 S C 0.214 174.825 174.600 0.019 0.000 1.282 42 S CA 1.153 59.362 58.200 0.015 0.000 1.357 42 S CB -1.254 61.955 63.200 0.015 0.000 1.674 42 S HN 0.704 nan 8.310 nan 0.000 0.641 43 M N 1.333 120.949 119.600 0.025 0.000 2.288 43 M HA 0.337 4.816 4.480 -0.001 0.000 0.334 43 M C 0.531 176.843 176.300 0.020 0.000 1.150 43 M CA 0.290 55.608 55.300 0.031 0.000 1.118 43 M CB 0.627 33.260 32.600 0.054 0.000 1.501 43 M HN 0.195 nan 8.290 nan 0.000 0.462 44 Q N 0.866 120.677 119.800 0.019 0.000 2.215 44 Q HA 0.600 4.939 4.340 -0.001 0.000 0.256 44 Q C -0.738 175.266 176.000 0.006 0.000 0.972 44 Q CA -0.977 54.833 55.803 0.010 0.000 0.889 44 Q CB 1.997 30.741 28.738 0.009 0.000 1.281 44 Q HN 0.623 nan 8.270 nan 0.000 0.456 45 V N -0.411 119.502 119.914 -0.002 0.000 2.716 45 V HA 0.352 4.472 4.120 -0.001 0.000 0.304 45 V C 0.167 176.259 176.094 -0.003 0.000 1.053 45 V CA -0.735 61.560 62.300 -0.008 0.000 0.984 45 V CB 1.416 33.230 31.823 -0.016 0.000 1.021 45 V HN 0.950 nan 8.190 nan 0.000 0.467 46 N N 1.463 120.161 118.700 -0.004 0.000 2.214 46 N HA 0.180 4.919 4.740 -0.001 0.000 0.214 46 N C 0.157 175.665 175.510 -0.002 0.000 1.132 46 N CA -0.391 52.659 53.050 0.000 0.000 0.856 46 N CB 0.082 38.572 38.487 0.004 0.000 1.020 46 N HN 0.973 nan 8.380 nan 0.000 0.509 47 R N -2.242 118.255 120.500 -0.006 0.000 2.728 47 R HA 0.700 5.040 4.340 -0.001 0.000 0.274 47 R C -1.582 174.712 176.300 -0.009 0.000 1.030 47 R CA -0.909 55.188 56.100 -0.007 0.000 0.876 47 R CB 0.378 30.674 30.300 -0.008 0.000 1.259 47 R HN -0.091 nan 8.270 nan 0.000 0.468 48 A N 1.289 124.104 122.820 -0.008 0.000 2.450 48 A HA 0.451 4.771 4.320 -0.001 0.000 0.255 48 A C -0.227 177.351 177.584 -0.011 0.000 1.096 48 A CA -0.413 51.619 52.037 -0.009 0.000 0.778 48 A CB 0.546 19.542 19.000 -0.007 0.000 1.031 48 A HN 0.374 nan 8.150 nan 0.000 0.494 49 V N 6.338 126.244 119.914 -0.013 0.000 2.326 49 V HA 0.266 4.386 4.120 -0.001 0.000 0.281 49 V C -2.274 173.811 176.094 -0.014 0.000 1.015 49 V CA -1.558 60.733 62.300 -0.016 0.000 0.823 49 V CB 1.223 33.033 31.823 -0.022 0.000 1.009 49 V HN 0.768 nan 8.190 nan 0.000 0.436 50 P HA 0.031 nan 4.420 nan 0.000 0.268 50 P C -0.159 177.134 177.300 -0.011 0.000 1.208 50 P CA -0.358 62.736 63.100 -0.010 0.000 0.777 50 P CB 0.469 32.164 31.700 -0.009 0.000 0.875 51 L N 2.369 123.587 121.223 -0.009 0.000 2.578 51 L HA 0.226 4.566 4.340 -0.001 0.000 0.279 51 L C 1.363 178.227 176.870 -0.010 0.000 1.227 51 L CA 1.938 56.773 54.840 -0.009 0.000 0.900 51 L CB -1.192 40.863 42.059 -0.007 0.000 1.144 51 L HN 0.772 nan 8.230 nan 0.000 0.496 52 G N 2.057 110.851 108.800 -0.011 0.000 2.176 52 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.253 52 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.253 52 G C 0.486 175.378 174.900 -0.013 0.000 0.979 52 G CA 0.305 45.398 45.100 -0.011 0.000 0.641 52 G HN 0.889 nan 8.290 nan 0.000 0.530 53 T N 2.304 116.849 114.554 -0.015 0.000 2.832 53 T HA 0.499 4.848 4.350 -0.001 0.000 0.296 53 T C 0.740 175.426 174.700 -0.023 0.000 0.968 53 T CA 0.582 62.671 62.100 -0.018 0.000 1.107 53 T CB 1.166 70.023 68.868 -0.018 0.000 0.916 53 T HN 0.255 nan 8.240 nan 0.000 0.517 54 T N 4.286 118.825 114.554 -0.024 0.000 2.901 54 T HA 0.223 4.573 4.350 -0.001 0.000 0.301 54 T C 0.432 175.106 174.700 -0.043 0.000 1.012 54 T CA -0.384 61.698 62.100 -0.031 0.000 1.135 54 T CB 0.221 69.073 68.868 -0.027 0.000 0.936 54 T HN 0.343 nan 8.240 nan 0.000 0.539 55 L N 4.352 125.540 121.223 -0.059 0.000 2.281 55 L HA 0.323 4.663 4.340 -0.001 0.000 0.285 55 L C 0.242 177.048 176.870 -0.107 0.000 1.074 55 L CA -0.560 54.230 54.840 -0.084 0.000 0.817 55 L CB 0.673 42.670 42.059 -0.104 0.000 1.168 55 L HN 0.423 nan 8.230 nan 0.000 0.434 56 M N 4.824 124.365 119.600 -0.100 0.000 2.478 56 M HA 0.335 4.814 4.480 -0.001 0.000 0.327 56 M C -1.583 174.630 176.300 -0.145 0.000 1.187 56 M CA -2.418 52.825 55.300 -0.096 0.000 1.022 56 M CB 0.945 33.515 32.600 -0.050 0.000 1.629 56 M HN 0.154 nan 8.290 nan 0.000 0.461 57 P HA -0.183 nan 4.420 nan 0.000 0.216 57 P C 0.684 177.981 177.300 -0.006 0.000 1.150 57 P CA 1.432 64.466 63.100 -0.109 0.000 0.843 57 P CB -0.020 31.743 31.700 0.105 0.000 0.787 58 D N -1.280 119.122 120.400 0.004 0.000 2.378 58 D HA -0.117 4.523 4.640 -0.001 0.000 0.222 58 D C 1.434 177.732 176.300 -0.003 0.000 0.980 58 D CA 0.901 54.910 54.000 0.015 0.000 0.907 58 D CB -0.642 40.166 40.800 0.013 0.000 0.899 58 D HN 0.269 nan 8.370 nan 0.000 0.527 59 M N 0.261 119.841 119.600 -0.034 0.000 2.510 59 M HA 0.094 4.574 4.480 -0.001 0.000 0.256 59 M C 0.209 176.490 176.300 -0.032 0.000 1.132 59 M CA 0.196 55.475 55.300 -0.034 0.000 1.105 59 M CB 1.132 33.702 32.600 -0.050 0.000 1.375 59 M HN -0.212 nan 8.290 nan 0.000 0.477 60 V N 1.653 121.544 119.914 -0.037 0.000 2.398 60 V HA 0.214 4.333 4.120 -0.001 0.000 0.286 60 V C 0.021 176.148 176.094 0.055 0.000 1.026 60 V CA -1.067 61.229 62.300 -0.007 0.000 0.868 60 V CB 1.396 33.185 31.823 -0.057 0.000 0.982 60 V HN 0.175 nan 8.190 nan 0.000 0.443 61 K N 3.235 123.662 120.400 0.044 0.000 2.416 61 K HA 0.409 4.729 4.320 -0.001 0.000 0.283 61 K C 1.222 177.863 176.600 0.068 0.000 1.037 61 K CA 0.804 57.120 56.287 0.049 0.000 0.995 61 K CB 0.532 33.050 32.500 0.030 0.000 0.938 61 K HN 1.111 nan 8.250 nan 0.000 0.475 62 G N 2.550 111.390 108.800 0.068 0.000 2.179 62 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 62 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 62 G C -0.296 174.657 174.900 0.088 0.000 0.977 62 G CA 0.130 45.266 45.100 0.060 0.000 0.641 62 G HN 0.678 nan 8.290 nan 0.000 0.533 63 Y N 1.658 121.958 120.300 -0.000 0.000 2.335 63 Y HA 0.568 5.118 4.550 -0.000 0.000 0.331 63 Y C 0.338 176.238 175.900 -0.000 0.000 1.094 63 Y CA 0.096 58.196 58.100 -0.000 0.000 1.253 63 Y CB 0.816 39.276 38.460 -0.000 0.000 1.203 63 Y HN 0.658 nan 8.280 nan 0.000 0.508 64 A N 4.886 127.412 122.820 -0.490 0.000 2.469 64 A HA 0.814 5.133 4.320 -0.001 0.000 0.299 64 A C -0.201 176.863 177.584 -0.866 0.000 1.098 64 A CA -0.572 51.208 52.037 -0.429 0.000 0.737 64 A CB 0.538 19.416 19.000 -0.204 0.000 1.312 64 A HN 1.336 nan 8.150 nan 0.000 0.414 65 A N 0.000 122.529 122.820 -0.485 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.849 52.037 -0.313 0.000 0.836 65 A CB 0.000 18.939 19.000 -0.103 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486