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 4msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAQASVVANQ LIPINTTLTL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1 A N 0.576 123.397 122.820 0.002 0.000 2.548 1 A HA 0.557 4.876 4.320 -0.001 0.000 0.236 1 A C 0.584 178.170 177.584 0.003 0.000 1.246 1 A CA 0.482 52.520 52.037 0.002 0.000 0.993 1 A CB 0.445 19.446 19.000 0.002 0.000 1.209 1 A HN 1.529 nan 8.150 nan 0.000 0.570 2 Q N 1.366 121.168 119.800 0.003 0.000 2.295 2 Q HA 0.618 4.958 4.340 -0.001 0.000 0.259 2 Q C -0.192 175.809 176.000 0.002 0.000 0.976 2 Q CA 0.374 56.179 55.803 0.004 0.000 0.923 2 Q CB 0.824 29.566 28.738 0.006 0.000 1.185 2 Q HN 0.470 nan 8.270 nan 0.000 0.410 3 A N 3.532 126.353 122.820 0.002 0.000 2.293 3 A HA 0.764 5.084 4.320 -0.001 0.000 0.302 3 A C -0.469 177.114 177.584 -0.003 0.000 1.119 3 A CA -0.481 51.555 52.037 -0.001 0.000 0.823 3 A CB 1.051 20.051 19.000 -0.001 0.000 1.097 3 A HN 0.782 nan 8.150 nan 0.000 0.491 4 S N -0.562 115.133 115.700 -0.008 0.000 2.689 4 S HA 0.555 5.025 4.470 -0.001 0.000 0.306 4 S C -0.343 174.244 174.600 -0.021 0.000 1.104 4 S CA -0.606 57.585 58.200 -0.016 0.000 0.973 4 S CB 1.612 64.800 63.200 -0.020 0.000 1.121 4 S HN 0.594 nan 8.310 nan 0.000 0.523 5 V N 2.471 122.364 119.914 -0.035 0.000 2.470 5 V HA 0.404 4.524 4.120 -0.001 0.000 0.276 5 V C 0.159 176.230 176.094 -0.038 0.000 1.040 5 V CA -0.228 62.049 62.300 -0.039 0.000 1.008 5 V CB 0.509 32.296 31.823 -0.059 0.000 0.990 5 V HN 0.647 nan 8.190 nan 0.000 0.477 6 V N 3.248 123.145 119.914 -0.029 0.000 2.914 6 V HA 0.957 5.076 4.120 -0.001 0.000 0.314 6 V C 0.233 176.313 176.094 -0.024 0.000 1.084 6 V CA -0.805 61.479 62.300 -0.027 0.000 0.963 6 V CB 1.957 33.768 31.823 -0.020 0.000 1.025 6 V HN 1.073 nan 8.190 nan 0.000 0.432 7 A N 2.844 125.650 122.820 -0.023 0.000 2.484 7 A HA 0.276 4.595 4.320 -0.001 0.000 0.268 7 A C 0.894 178.469 177.584 -0.015 0.000 1.114 7 A CA 0.289 52.314 52.037 -0.020 0.000 0.780 7 A CB -0.593 18.395 19.000 -0.020 0.000 1.061 7 A HN 1.038 nan 8.150 nan 0.000 0.505 8 N N 1.514 120.206 118.700 -0.013 0.000 2.398 8 N HA -0.023 4.716 4.740 -0.001 0.000 0.188 8 N C 0.185 175.690 175.510 -0.009 0.000 1.122 8 N CA 0.644 53.688 53.050 -0.010 0.000 0.866 8 N CB 0.125 38.606 38.487 -0.009 0.000 0.970 8 N HN 0.920 nan 8.380 nan 0.000 0.462 9 Q N -0.550 119.245 119.800 -0.009 0.000 2.687 9 Q HA 0.252 4.591 4.340 -0.001 0.000 0.295 9 Q C -1.357 174.637 176.000 -0.009 0.000 0.920 9 Q CA -0.913 54.885 55.803 -0.008 0.000 0.766 9 Q CB 1.097 29.831 28.738 -0.007 0.000 1.467 9 Q HN -0.023 nan 8.270 nan 0.000 0.415 10 L N 1.448 122.667 121.223 -0.008 0.000 2.455 10 L HA 0.372 4.711 4.340 -0.001 0.000 0.272 10 L C -1.153 175.712 176.870 -0.008 0.000 1.174 10 L CA 0.307 55.142 54.840 -0.008 0.000 0.869 10 L CB 0.356 42.411 42.059 -0.006 0.000 1.130 10 L HN 0.594 nan 8.230 nan 0.000 0.474 11 I N 7.477 128.041 120.570 -0.010 0.000 2.330 11 I HA 0.340 4.509 4.170 -0.001 0.000 0.286 11 I C -2.059 174.053 176.117 -0.008 0.000 1.025 11 I CA -1.988 59.306 61.300 -0.010 0.000 1.197 11 I CB 1.002 38.995 38.000 -0.013 0.000 1.358 11 I HN 0.529 nan 8.210 nan 0.000 0.467 12 P HA 0.053 nan 4.420 nan 0.000 0.269 12 P C 0.141 177.438 177.300 -0.005 0.000 1.217 12 P CA -0.256 62.842 63.100 -0.005 0.000 0.783 12 P CB 0.790 32.488 31.700 -0.004 0.000 0.898 13 I N 1.940 122.508 120.570 -0.004 0.000 2.815 13 I HA -0.176 3.993 4.170 -0.001 0.000 0.291 13 I C 0.423 176.539 176.117 -0.002 0.000 1.209 13 I CA 0.664 61.962 61.300 -0.003 0.000 1.431 13 I CB -0.439 37.560 38.000 -0.002 0.000 1.351 13 I HN 0.590 nan 8.210 nan 0.000 0.585 14 N N 2.144 120.843 118.700 -0.001 0.000 2.828 14 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 14 N C -0.479 175.031 175.510 0.001 0.000 1.044 14 N CA 0.791 53.842 53.050 0.001 0.000 0.851 14 N CB -1.305 37.183 38.487 0.002 0.000 1.136 14 N HN 0.650 nan 8.380 nan 0.000 0.572 15 T N 0.701 115.254 114.554 -0.001 0.000 2.918 15 T HA 0.199 4.549 4.350 -0.001 0.000 0.302 15 T C 0.664 175.364 174.700 -0.000 0.000 1.045 15 T CA 0.132 62.232 62.100 -0.001 0.000 1.114 15 T CB 1.038 69.904 68.868 -0.003 0.000 0.965 15 T HN -0.036 nan 8.240 nan 0.000 0.540 16 T N 4.596 119.150 114.554 0.001 0.000 2.749 16 T HA 0.255 4.605 4.350 -0.001 0.000 0.295 16 T C 0.152 174.853 174.700 0.001 0.000 0.936 16 T CA -0.773 61.329 62.100 0.003 0.000 1.060 16 T CB 0.202 69.073 68.868 0.005 0.000 0.904 16 T HN 0.154 nan 8.240 nan 0.000 0.500 17 L N 4.878 126.101 121.223 0.001 0.000 2.455 17 L HA 0.287 4.626 4.340 -0.001 0.000 0.272 17 L C 1.248 178.118 176.870 0.000 0.000 1.174 17 L CA 0.431 55.269 54.840 -0.003 0.000 0.869 17 L CB 0.012 42.068 42.059 -0.005 0.000 1.130 17 L HN 0.864 nan 8.230 nan 0.000 0.474 18 T N 0.210 114.763 114.554 -0.002 0.000 2.926 18 T HA 0.516 4.865 4.350 -0.001 0.000 0.289 18 T C 1.338 176.037 174.700 -0.002 0.000 1.054 18 T CA -0.881 61.219 62.100 -0.000 0.000 1.015 18 T CB 0.921 69.789 68.868 -0.000 0.000 1.167 18 T HN 0.369 nan 8.240 nan 0.000 0.526 19 L N 1.273 122.496 121.223 -0.000 0.000 2.131 19 L HA -0.057 4.283 4.340 -0.001 0.000 0.210 19 L C 2.863 179.731 176.870 -0.003 0.000 1.092 19 L CA 1.230 56.069 54.840 -0.001 0.000 0.759 19 L CB -0.644 41.416 42.059 0.001 0.000 0.903 19 L HN 0.784 nan 8.230 nan 0.000 0.435 20 V N -3.902 116.011 119.914 -0.003 0.000 2.913 20 V HA -0.195 3.924 4.120 -0.001 0.000 0.260 20 V C 1.971 178.062 176.094 -0.005 0.000 1.098 20 V CA 1.249 63.547 62.300 -0.003 0.000 1.121 20 V CB -0.602 31.219 31.823 -0.003 0.000 0.714 20 V HN 0.418 nan 8.190 nan 0.000 0.487 21 M N -0.237 119.359 119.600 -0.007 0.000 2.556 21 M HA 0.366 4.846 4.480 -0.001 0.000 0.245 21 M C 0.395 176.687 176.300 -0.013 0.000 1.128 21 M CA 0.906 56.200 55.300 -0.009 0.000 1.069 21 M CB 0.102 32.696 32.600 -0.010 0.000 1.469 21 M HN 0.342 nan 8.290 nan 0.000 0.494 22 M N 0.875 120.468 119.600 -0.012 0.000 2.259 22 M HA 0.399 4.879 4.480 -0.001 0.000 0.304 22 M C -0.358 175.935 176.300 -0.012 0.000 1.019 22 M CA -0.509 54.781 55.300 -0.015 0.000 0.922 22 M CB 2.355 34.944 32.600 -0.018 0.000 1.600 22 M HN 0.099 nan 8.290 nan 0.000 0.433 23 R N 0.722 121.214 120.500 -0.013 0.000 2.923 23 R HA 0.823 5.162 4.340 -0.001 0.000 0.252 23 R C -0.832 175.461 176.300 -0.012 0.000 1.130 23 R CA -0.837 55.257 56.100 -0.010 0.000 1.043 23 R CB 1.752 32.047 30.300 -0.009 0.000 1.205 23 R HN 0.551 nan 8.270 nan 0.000 0.495 24 S N -0.460 115.235 115.700 -0.009 0.000 2.454 24 S HA 0.345 4.815 4.470 -0.001 0.000 0.306 24 S C -1.071 173.524 174.600 -0.007 0.000 1.100 24 S CA -0.549 57.646 58.200 -0.008 0.000 1.087 24 S CB 1.023 64.220 63.200 -0.005 0.000 1.019 24 S HN 0.650 nan 8.310 nan 0.000 0.480 25 E N 2.942 123.137 120.200 -0.008 0.000 2.372 25 E HA 0.426 4.776 4.350 -0.001 0.000 0.279 25 E C -1.706 174.890 176.600 -0.006 0.000 0.946 25 E CA -0.803 55.593 56.400 -0.007 0.000 0.769 25 E CB 1.871 31.566 29.700 -0.008 0.000 1.230 25 E HN 0.486 nan 8.360 nan 0.000 0.442 26 V N 4.107 124.019 119.914 -0.004 0.000 2.372 26 V HA 0.273 4.393 4.120 -0.001 0.000 0.261 26 V C 0.092 176.183 176.094 -0.004 0.000 1.055 26 V CA -0.157 62.141 62.300 -0.004 0.000 0.930 26 V CB 0.222 32.044 31.823 -0.002 0.000 1.031 26 V HN 0.440 nan 8.190 nan 0.000 0.479 27 V N 2.344 122.255 119.914 -0.006 0.000 3.102 27 V HA 0.978 5.098 4.120 -0.001 0.000 0.312 27 V C -0.221 175.870 176.094 -0.005 0.000 1.135 27 V CA -0.652 61.644 62.300 -0.006 0.000 1.022 27 V CB 2.361 34.178 31.823 -0.009 0.000 1.056 27 V HN 0.749 nan 8.190 nan 0.000 0.436 28 T N 0.053 114.604 114.554 -0.005 0.000 2.886 28 T HA 0.753 5.103 4.350 -0.001 0.000 0.292 28 T C -2.120 172.578 174.700 -0.005 0.000 1.012 28 T CA -1.020 61.078 62.100 -0.004 0.000 0.982 28 T CB 1.290 70.157 68.868 -0.002 0.000 1.018 28 T HN 1.024 nan 8.240 nan 0.000 0.451 29 P HA 0.353 nan 4.420 nan 0.000 0.272 29 P C -0.458 176.839 177.300 -0.005 0.000 1.240 29 P CA -0.532 62.566 63.100 -0.003 0.000 0.791 29 P CB 0.513 32.212 31.700 -0.003 0.000 0.978 30 V N 0.804 120.716 119.914 -0.003 0.000 2.614 30 V HA 0.419 4.539 4.120 -0.001 0.000 0.291 30 V C 1.223 177.313 176.094 -0.007 0.000 1.049 30 V CA 0.735 63.033 62.300 -0.003 0.000 1.038 30 V CB 0.667 32.492 31.823 0.002 0.000 0.980 30 V HN 0.993 nan 8.190 nan 0.000 0.481 31 G N 3.747 112.537 108.800 -0.016 0.000 3.099 31 G HA2 0.544 4.504 3.960 -0.001 0.000 0.151 31 G HA3 0.544 4.504 3.960 -0.001 0.000 0.151 31 G C -0.154 174.725 174.900 -0.035 0.000 1.265 31 G CA -1.049 44.033 45.100 -0.031 0.000 0.981 31 G HN 0.576 nan 8.290 nan 0.000 0.601 32 I N 2.523 123.044 120.570 -0.082 0.000 2.683 32 I HA 0.091 4.261 4.170 -0.001 0.000 0.286 32 I C -1.965 174.131 176.117 -0.035 0.000 1.175 32 I CA -1.037 60.203 61.300 -0.100 0.000 1.429 32 I CB 1.092 38.924 38.000 -0.280 0.000 1.371 32 I HN 0.103 nan 8.210 nan 0.000 0.569 33 P HA -0.074 nan 4.420 nan 0.000 0.262 33 P C 0.314 177.621 177.300 0.012 0.000 1.182 33 P CA 0.180 63.293 63.100 0.021 0.000 0.761 33 P CB 0.828 32.555 31.700 0.046 0.000 0.795 34 A N 4.983 127.806 122.820 0.004 0.000 1.986 34 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 34 A C 1.804 179.395 177.584 0.011 0.000 1.171 34 A CA 1.640 53.678 52.037 0.002 0.000 0.640 34 A CB -0.916 18.084 19.000 0.001 0.000 0.811 34 A HN 0.680 nan 8.150 nan 0.000 0.451 35 E N -0.167 120.044 120.200 0.019 0.000 2.338 35 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 35 E C 0.103 176.724 176.600 0.035 0.000 1.007 35 E CA 1.302 57.717 56.400 0.024 0.000 0.849 35 E CB -0.430 29.284 29.700 0.024 0.000 0.774 35 E HN 0.505 nan 8.360 nan 0.000 0.506 36 D N 0.828 121.258 120.400 0.050 0.000 2.340 36 D HA 0.149 4.789 4.640 -0.001 0.000 0.220 36 D C 1.808 178.141 176.300 0.055 0.000 1.039 36 D CA -0.043 54.003 54.000 0.078 0.000 0.866 36 D CB -0.099 40.791 40.800 0.150 0.000 0.913 36 D HN 0.246 nan 8.370 nan 0.000 0.523 37 I N 2.049 122.633 120.570 0.025 0.000 2.185 37 I HA -0.247 3.923 4.170 -0.001 0.000 0.246 37 I C -0.458 175.673 176.117 0.022 0.000 1.088 37 I CA 1.335 62.642 61.300 0.013 0.000 1.347 37 I CB -1.252 36.750 38.000 0.004 0.000 1.041 37 I HN 0.100 nan 8.210 nan 0.000 0.415 38 P HA -0.170 nan 4.420 nan 0.000 0.217 38 P C 1.369 178.691 177.300 0.036 0.000 1.150 38 P CA 1.577 64.692 63.100 0.026 0.000 0.832 38 P CB -0.210 31.503 31.700 0.021 0.000 0.787 39 R N -1.019 119.513 120.500 0.054 0.000 2.148 39 R HA -0.010 4.329 4.340 -0.001 0.000 0.227 39 R C 2.100 178.452 176.300 0.086 0.000 1.103 39 R CA 0.681 56.824 56.100 0.072 0.000 0.983 39 R CB -0.651 29.711 30.300 0.103 0.000 0.874 39 R HN 0.171 nan 8.270 nan 0.000 0.451 40 L N 0.332 121.599 121.223 0.075 0.000 2.313 40 L HA 0.015 4.355 4.340 -0.001 0.000 0.214 40 L C 0.570 177.460 176.870 0.033 0.000 1.119 40 L CA 0.835 55.708 54.840 0.056 0.000 0.809 40 L CB -0.093 41.973 42.059 0.011 0.000 0.933 40 L HN -0.137 nan 8.230 nan 0.000 0.449 41 V N 0.021 119.950 119.914 0.026 0.000 2.673 41 V HA 0.063 4.182 4.120 -0.001 0.000 0.303 41 V C 1.269 177.375 176.094 0.020 0.000 1.046 41 V CA 0.644 62.955 62.300 0.017 0.000 1.126 41 V CB 0.834 32.665 31.823 0.014 0.000 0.934 41 V HN 0.608 nan 8.190 nan 0.000 0.487 42 S N 2.312 118.021 115.700 0.015 0.000 3.018 42 S HA -0.176 4.294 4.470 -0.001 0.000 0.274 42 S C 0.063 174.674 174.600 0.019 0.000 1.300 42 S CA 1.056 59.265 58.200 0.015 0.000 1.179 42 S CB -1.107 62.102 63.200 0.015 0.000 1.427 42 S HN 0.687 nan 8.310 nan 0.000 0.668 43 M N 0.999 120.613 119.600 0.024 0.000 2.444 43 M HA 0.383 4.862 4.480 -0.001 0.000 0.319 43 M C 0.429 176.740 176.300 0.019 0.000 1.183 43 M CA -0.199 55.120 55.300 0.030 0.000 1.032 43 M CB 0.921 33.552 32.600 0.052 0.000 1.569 43 M HN 0.126 nan 8.290 nan 0.000 0.468 44 Q N 1.213 121.024 119.800 0.019 0.000 2.235 44 Q HA 0.544 4.884 4.340 -0.001 0.000 0.256 44 Q C -0.798 175.206 176.000 0.007 0.000 0.951 44 Q CA -0.888 54.922 55.803 0.011 0.000 0.890 44 Q CB 2.238 30.982 28.738 0.011 0.000 1.279 44 Q HN 0.619 nan 8.270 nan 0.000 0.444 45 V N -0.129 119.784 119.914 -0.001 0.000 2.644 45 V HA 0.279 4.399 4.120 -0.001 0.000 0.295 45 V C 0.330 176.423 176.094 -0.002 0.000 1.053 45 V CA -0.699 61.597 62.300 -0.007 0.000 0.987 45 V CB 1.210 33.023 31.823 -0.015 0.000 1.006 45 V HN 0.919 nan 8.190 nan 0.000 0.472 46 N N 1.743 120.443 118.700 -0.001 0.000 2.235 46 N HA 0.166 4.906 4.740 -0.001 0.000 0.209 46 N C 0.264 175.773 175.510 -0.001 0.000 1.122 46 N CA -0.455 52.596 53.050 0.002 0.000 0.845 46 N CB 0.129 38.620 38.487 0.006 0.000 1.004 46 N HN 0.923 nan 8.380 nan 0.000 0.499 47 R N -1.721 118.777 120.500 -0.005 0.000 2.733 47 R HA 0.673 5.013 4.340 -0.001 0.000 0.272 47 R C -1.544 174.752 176.300 -0.008 0.000 1.029 47 R CA -0.689 55.408 56.100 -0.005 0.000 0.888 47 R CB 0.307 30.603 30.300 -0.006 0.000 1.251 47 R HN -0.079 nan 8.270 nan 0.000 0.464 48 A N 0.985 123.801 122.820 -0.007 0.000 2.440 48 A HA 0.472 4.791 4.320 -0.001 0.000 0.251 48 A C -0.227 177.351 177.584 -0.011 0.000 1.089 48 A CA -0.420 51.612 52.037 -0.008 0.000 0.779 48 A CB 0.494 19.490 19.000 -0.006 0.000 1.022 48 A HN 0.386 nan 8.150 nan 0.000 0.492 49 V N 5.797 125.703 119.914 -0.013 0.000 2.325 49 V HA 0.267 4.387 4.120 -0.001 0.000 0.280 49 V C -2.337 173.749 176.094 -0.013 0.000 1.016 49 V CA -1.497 60.794 62.300 -0.016 0.000 0.818 49 V CB 1.163 32.973 31.823 -0.021 0.000 1.019 49 V HN 0.777 nan 8.190 nan 0.000 0.434 50 P HA 0.024 nan 4.420 nan 0.000 0.268 50 P C -0.096 177.197 177.300 -0.011 0.000 1.208 50 P CA -0.350 62.744 63.100 -0.010 0.000 0.777 50 P CB 0.482 32.176 31.700 -0.009 0.000 0.875 51 L N 2.297 123.514 121.223 -0.009 0.000 2.615 51 L HA 0.192 4.532 4.340 -0.001 0.000 0.284 51 L C 1.380 178.244 176.870 -0.010 0.000 1.237 51 L CA 2.015 56.849 54.840 -0.009 0.000 0.905 51 L CB -1.237 40.817 42.059 -0.008 0.000 1.149 51 L HN 0.779 nan 8.230 nan 0.000 0.499 52 G N 2.050 110.844 108.800 -0.011 0.000 2.176 52 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.253 52 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.253 52 G C 0.471 175.363 174.900 -0.013 0.000 0.979 52 G CA 0.316 45.409 45.100 -0.011 0.000 0.641 52 G HN 0.886 nan 8.290 nan 0.000 0.530 53 T N 2.157 116.702 114.554 -0.015 0.000 2.869 53 T HA 0.504 4.854 4.350 -0.001 0.000 0.295 53 T C 0.664 175.350 174.700 -0.023 0.000 0.987 53 T CA 0.498 62.587 62.100 -0.018 0.000 1.109 53 T CB 1.312 70.169 68.868 -0.018 0.000 0.932 53 T HN 0.231 nan 8.240 nan 0.000 0.518 54 T N 4.219 118.758 114.554 -0.024 0.000 2.870 54 T HA 0.192 4.542 4.350 -0.001 0.000 0.300 54 T C 0.267 174.942 174.700 -0.042 0.000 0.989 54 T CA -0.548 61.533 62.100 -0.031 0.000 1.139 54 T CB 0.094 68.946 68.868 -0.026 0.000 0.920 54 T HN 0.195 nan 8.240 nan 0.000 0.537 55 L N 4.979 126.167 121.223 -0.058 0.000 2.361 55 L HA 0.271 4.611 4.340 -0.001 0.000 0.278 55 L C 0.408 177.216 176.870 -0.104 0.000 1.113 55 L CA 0.400 55.190 54.840 -0.083 0.000 0.849 55 L CB 0.301 42.297 42.059 -0.107 0.000 1.155 55 L HN 0.496 nan 8.230 nan 0.000 0.452 56 M N 5.364 124.909 119.600 -0.091 0.000 2.409 56 M HA 0.347 4.826 4.480 -0.001 0.000 0.329 56 M C -1.316 174.911 176.300 -0.121 0.000 1.180 56 M CA -2.375 52.875 55.300 -0.083 0.000 1.053 56 M CB 0.887 33.463 32.600 -0.041 0.000 1.586 56 M HN 0.200 nan 8.290 nan 0.000 0.461 57 P HA -0.187 nan 4.420 nan 0.000 0.216 57 P C 0.611 177.932 177.300 0.036 0.000 1.150 57 P CA 1.465 64.545 63.100 -0.034 0.000 0.843 57 P CB -0.056 31.747 31.700 0.171 0.000 0.787 58 D N -1.475 118.939 120.400 0.023 0.000 2.371 58 D HA -0.096 4.544 4.640 -0.001 0.000 0.221 58 D C 1.449 177.754 176.300 0.009 0.000 0.986 58 D CA 0.779 54.796 54.000 0.028 0.000 0.899 58 D CB -0.825 39.987 40.800 0.021 0.000 0.902 58 D HN 0.259 nan 8.370 nan 0.000 0.530 59 M N 0.104 119.692 119.600 -0.019 0.000 2.509 59 M HA 0.101 4.581 4.480 -0.001 0.000 0.250 59 M C 0.069 176.356 176.300 -0.021 0.000 1.132 59 M CA 0.191 55.476 55.300 -0.024 0.000 1.080 59 M CB 1.136 33.711 32.600 -0.041 0.000 1.408 59 M HN -0.211 nan 8.290 nan 0.000 0.484 60 V N 1.681 121.584 119.914 -0.019 0.000 2.370 60 V HA 0.211 4.330 4.120 -0.001 0.000 0.283 60 V C 0.047 176.177 176.094 0.060 0.000 1.023 60 V CA -1.059 61.243 62.300 0.004 0.000 0.857 60 V CB 1.305 33.104 31.823 -0.039 0.000 0.985 60 V HN 0.167 nan 8.190 nan 0.000 0.443 61 K N 3.438 123.865 120.400 0.045 0.000 2.436 61 K HA 0.364 4.683 4.320 -0.001 0.000 0.282 61 K C 1.225 177.866 176.600 0.067 0.000 1.044 61 K CA 0.948 57.264 56.287 0.048 0.000 1.028 61 K CB 0.359 32.877 32.500 0.030 0.000 0.919 61 K HN 1.128 nan 8.250 nan 0.000 0.474 62 G N 2.715 111.556 108.800 0.069 0.000 2.176 62 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.253 62 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.253 62 G C -0.317 174.633 174.900 0.084 0.000 0.979 62 G CA -0.045 45.090 45.100 0.058 0.000 0.641 62 G HN 0.658 nan 8.290 nan 0.000 0.530 63 Y N 1.597 121.897 120.300 -0.000 0.000 2.377 63 Y HA 0.539 5.089 4.550 -0.000 0.000 0.330 63 Y C 0.262 176.162 175.900 -0.000 0.000 1.108 63 Y CA 0.072 58.172 58.100 -0.000 0.000 1.308 63 Y CB 0.904 39.364 38.460 -0.000 0.000 1.216 63 Y HN 0.831 nan 8.280 nan 0.000 0.518 64 A N 4.495 126.962 122.820 -0.588 0.000 2.488 64 A HA 0.951 5.271 4.320 -0.001 0.000 0.298 64 A C -1.518 175.613 177.584 -0.754 0.000 1.044 64 A CA 0.013 51.750 52.037 -0.500 0.000 0.693 64 A CB 1.089 19.958 19.000 -0.217 0.000 1.272 64 A HN 1.410 nan 8.150 nan 0.000 0.402 65 A N 0.000 122.490 122.820 -0.550 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.830 52.037 -0.346 0.000 0.836 65 A CB 0.000 18.774 19.000 -0.377 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486