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 2hd5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.081 0.000 0.000 2 Q N 2.695 122.390 119.800 -0.176 0.000 2.274 2 Q HA 0.850 5.190 4.340 -0.000 0.000 0.260 2 Q C -1.084 174.646 176.000 -0.449 0.000 0.974 2 Q CA -0.856 54.766 55.803 -0.301 0.000 0.876 2 Q CB 2.513 31.060 28.738 -0.319 0.000 1.297 2 Q HN 0.836 nan 8.270 nan 0.000 0.446 3 I N -1.856 118.392 120.570 -0.537 0.000 3.145 3 I HA 0.697 4.867 4.170 -0.000 0.000 0.313 3 I C -1.358 174.289 176.117 -0.783 0.000 1.122 3 I CA -1.476 59.462 61.300 -0.603 0.000 0.987 3 I CB 1.863 39.674 38.000 -0.315 0.000 1.236 3 I HN 0.565 nan 8.210 nan 0.000 0.453 4 F N 1.488 121.397 119.950 -0.069 0.000 2.556 4 F HA 0.755 5.282 4.527 -0.000 0.000 0.327 4 F C -0.325 175.418 175.800 -0.094 0.000 1.059 4 F CA -1.067 56.893 58.000 -0.067 0.000 0.953 4 F CB 2.210 41.178 39.000 -0.053 0.000 1.227 4 F HN 0.104 nan 8.300 nan 0.000 0.478 5 V N 1.642 121.619 119.914 0.105 0.000 2.588 5 V HA 0.382 4.502 4.120 -0.000 0.000 0.304 5 V C -0.660 175.432 176.094 -0.002 0.000 1.042 5 V CA -1.053 61.248 62.300 0.002 0.000 0.877 5 V CB 1.757 33.573 31.823 -0.012 0.000 0.996 5 V HN 0.536 nan 8.190 nan 0.000 0.425 6 K N 3.681 124.035 120.400 -0.076 0.000 2.262 6 K HA 0.502 4.822 4.320 -0.000 0.000 0.282 6 K C 0.439 177.044 176.600 0.007 0.000 1.066 6 K CA -0.065 56.203 56.287 -0.031 0.000 0.901 6 K CB 0.808 33.286 32.500 -0.037 0.000 1.089 6 K HN 0.965 nan 8.250 nan 0.000 0.476 7 T N 0.737 115.301 114.554 0.017 0.000 2.865 7 T HA 0.222 4.572 4.350 -0.000 0.000 0.302 7 T C 1.487 176.204 174.700 0.028 0.000 1.078 7 T CA -0.590 61.523 62.100 0.021 0.000 0.942 7 T CB 0.189 69.067 68.868 0.015 0.000 1.387 7 T HN 0.448 nan 8.240 nan 0.000 0.557 8 L N 0.613 121.850 121.223 0.023 0.000 2.141 8 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 8 L C 2.928 179.811 176.870 0.021 0.000 1.094 8 L CA 1.576 56.429 54.840 0.023 0.000 0.763 8 L CB -0.914 41.156 42.059 0.017 0.000 0.908 8 L HN 0.952 nan 8.230 nan 0.000 0.437 9 T N -4.376 110.188 114.554 0.017 0.000 3.081 9 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 9 T C 1.416 176.125 174.700 0.015 0.000 1.100 9 T CA 0.513 62.621 62.100 0.014 0.000 1.038 9 T CB 0.770 69.644 68.868 0.010 0.000 0.962 9 T HN 0.448 nan 8.240 nan 0.000 0.516 10 G N 1.487 110.299 108.800 0.020 0.000 2.179 10 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 10 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 10 G C 0.005 174.912 174.900 0.011 0.000 0.990 10 G CA 0.038 45.151 45.100 0.021 0.000 0.646 10 G HN 0.832 nan 8.290 nan 0.000 0.517 11 K N 1.166 121.571 120.400 0.009 0.000 2.469 11 K HA 0.404 4.724 4.320 -0.000 0.000 0.274 11 K C -0.257 176.346 176.600 0.005 0.000 0.983 11 K CA 0.744 57.033 56.287 0.004 0.000 0.974 11 K CB 0.183 32.688 32.500 0.007 0.000 0.913 11 K HN 0.082 nan 8.250 nan 0.000 0.493 12 T N 4.930 119.482 114.554 -0.002 0.000 2.824 12 T HA 0.435 4.785 4.350 -0.000 0.000 0.280 12 T C -0.106 174.622 174.700 0.046 0.000 0.995 12 T CA -0.741 61.364 62.100 0.009 0.000 1.009 12 T CB 0.499 69.337 68.868 -0.049 0.000 0.955 12 T HN 0.602 nan 8.240 nan 0.000 0.452 13 I N -0.609 120.013 120.570 0.086 0.000 2.957 13 I HA 0.808 4.978 4.170 -0.000 0.000 0.310 13 I C -0.626 175.603 176.117 0.186 0.000 1.063 13 I CA -0.876 60.485 61.300 0.101 0.000 1.033 13 I CB 2.409 40.439 38.000 0.050 0.000 1.230 13 I HN 0.343 nan 8.210 nan 0.000 0.447 14 T N 4.588 119.227 114.554 0.141 0.000 2.792 14 T HA 0.631 4.981 4.350 -0.000 0.000 0.280 14 T C -0.410 174.262 174.700 -0.046 0.000 0.990 14 T CA -0.440 61.713 62.100 0.088 0.000 0.960 14 T CB 1.313 70.272 68.868 0.153 0.000 0.939 14 T HN 0.373 nan 8.240 nan 0.000 0.439 15 L N 2.339 123.474 121.223 -0.146 0.000 2.346 15 L HA 0.620 4.960 4.340 -0.000 0.000 0.274 15 L C 0.006 176.783 176.870 -0.155 0.000 1.007 15 L CA -1.117 53.650 54.840 -0.122 0.000 0.818 15 L CB 1.935 43.925 42.059 -0.115 0.000 1.284 15 L HN 0.491 nan 8.230 nan 0.000 0.424 16 E N 2.416 122.552 120.200 -0.105 0.000 2.167 16 E HA 0.512 4.862 4.350 -0.000 0.000 0.284 16 E C -0.935 175.613 176.600 -0.087 0.000 1.016 16 E CA -0.411 55.929 56.400 -0.100 0.000 0.817 16 E CB 1.278 30.937 29.700 -0.069 0.000 1.080 16 E HN 0.381 nan 8.360 nan 0.000 0.397 17 V N 0.493 120.349 119.914 -0.097 0.000 3.165 17 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 17 V C -0.800 175.252 176.094 -0.070 0.000 1.267 17 V CA -1.006 61.246 62.300 -0.080 0.000 1.067 17 V CB 1.956 33.722 31.823 -0.094 0.000 1.082 17 V HN 0.651 nan 8.190 nan 0.000 0.451 18 E N 0.595 120.761 120.200 -0.056 0.000 2.277 18 E HA 0.499 4.849 4.350 -0.000 0.000 0.266 18 E C -2.437 174.136 176.600 -0.045 0.000 0.901 18 E CA -1.951 54.421 56.400 -0.046 0.000 0.782 18 E CB 2.327 32.007 29.700 -0.034 0.000 1.228 18 E HN 0.459 nan 8.360 nan 0.000 0.424 19 P HA -0.209 nan 4.420 nan 0.000 0.217 19 P C 0.884 178.172 177.300 -0.021 0.000 1.148 19 P CA 1.320 64.400 63.100 -0.033 0.000 0.828 19 P CB 0.135 31.818 31.700 -0.028 0.000 0.783 20 S N -2.774 112.914 115.700 -0.020 0.000 2.593 20 S HA 0.044 4.514 4.470 -0.000 0.000 0.217 20 S C 0.501 175.095 174.600 -0.010 0.000 0.966 20 S CA -0.178 58.014 58.200 -0.013 0.000 0.914 20 S CB -0.794 62.397 63.200 -0.014 0.000 0.776 20 S HN 0.030 nan 8.310 nan 0.000 0.523 21 D N 3.662 124.053 120.400 -0.015 0.000 2.382 21 D HA 0.277 4.916 4.640 -0.000 0.000 0.245 21 D C 0.584 176.884 176.300 0.000 0.000 1.120 21 D CA 0.333 54.325 54.000 -0.013 0.000 0.890 21 D CB 1.215 42.000 40.800 -0.026 0.000 1.201 21 D HN 0.407 nan 8.370 nan 0.000 0.433 22 T N -0.648 113.909 114.554 0.004 0.000 2.910 22 T HA 0.132 4.481 4.350 -0.000 0.000 0.293 22 T C 1.682 176.393 174.700 0.018 0.000 1.015 22 T CA -0.849 61.263 62.100 0.020 0.000 1.094 22 T CB 0.661 69.538 68.868 0.016 0.000 0.968 22 T HN 0.107 nan 8.240 nan 0.000 0.521 23 I N 1.555 122.149 120.570 0.040 0.000 2.315 23 I HA -0.147 4.022 4.170 -0.000 0.000 0.251 23 I C 2.259 178.377 176.117 0.001 0.000 1.125 23 I CA 1.417 62.727 61.300 0.016 0.000 1.392 23 I CB -1.634 36.385 38.000 0.033 0.000 1.065 23 I HN 0.757 nan 8.210 nan 0.000 0.424 24 E N 0.702 120.907 120.200 0.009 0.000 2.072 24 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 24 E C 1.927 178.524 176.600 -0.005 0.000 0.985 24 E CA 1.231 57.632 56.400 0.002 0.000 0.801 24 E CB -0.510 29.194 29.700 0.007 0.000 0.750 24 E HN 0.569 nan 8.360 nan 0.000 0.452 25 N N 0.156 118.852 118.700 -0.006 0.000 2.104 25 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 25 N C 1.679 177.177 175.510 -0.020 0.000 1.024 25 N CA 1.278 54.321 53.050 -0.012 0.000 0.853 25 N CB -0.006 38.473 38.487 -0.012 0.000 1.008 25 N HN -0.040 nan 8.380 nan 0.000 0.424 26 V N 1.410 121.309 119.914 -0.025 0.000 2.343 26 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 26 V C 1.998 178.073 176.094 -0.031 0.000 1.051 26 V CA 1.642 63.920 62.300 -0.036 0.000 1.036 26 V CB -0.410 31.383 31.823 -0.050 0.000 0.654 26 V HN 0.279 nan 8.190 nan 0.000 0.451 27 K N 0.185 120.571 120.400 -0.023 0.000 2.147 27 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 27 K C 2.296 178.888 176.600 -0.014 0.000 1.049 27 K CA 1.311 57.587 56.287 -0.018 0.000 0.936 27 K CB -0.390 32.103 32.500 -0.013 0.000 0.722 27 K HN 0.489 nan 8.250 nan 0.000 0.446 28 A N 1.803 124.615 122.820 -0.013 0.000 1.902 28 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 28 A C 1.841 179.417 177.584 -0.013 0.000 1.181 28 A CA 1.485 53.515 52.037 -0.011 0.000 0.623 28 A CB -0.238 18.756 19.000 -0.010 0.000 0.818 28 A HN 0.179 nan 8.150 nan 0.000 0.443 29 K N -0.483 119.906 120.400 -0.018 0.000 2.097 29 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 29 K C 1.780 178.370 176.600 -0.017 0.000 1.050 29 K CA 1.385 57.660 56.287 -0.021 0.000 0.938 29 K CB -0.339 32.143 32.500 -0.030 0.000 0.718 29 K HN 0.539 nan 8.250 nan 0.000 0.442 30 I N 1.206 121.765 120.570 -0.018 0.000 2.226 30 I HA -0.298 3.871 4.170 -0.000 0.000 0.245 30 I C 2.828 178.941 176.117 -0.008 0.000 1.100 30 I CA 1.221 62.513 61.300 -0.013 0.000 1.374 30 I CB -0.276 37.715 38.000 -0.014 0.000 1.057 30 I HN 0.289 nan 8.210 nan 0.000 0.413 31 Q N 0.882 120.678 119.800 -0.008 0.000 2.084 31 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 31 Q C 1.705 177.702 176.000 -0.004 0.000 0.978 31 Q CA 1.943 57.743 55.803 -0.005 0.000 0.844 31 Q CB -0.014 28.721 28.738 -0.005 0.000 0.898 31 Q HN 0.447 nan 8.270 nan 0.000 0.426 32 D N 0.382 120.779 120.400 -0.006 0.000 2.116 32 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 32 D C 1.827 178.125 176.300 -0.003 0.000 0.998 32 D CA 1.332 55.329 54.000 -0.005 0.000 0.836 32 D CB -0.005 40.790 40.800 -0.008 0.000 0.951 32 D HN 0.212 nan 8.370 nan 0.000 0.449 33 K N -0.010 120.388 120.400 -0.004 0.000 2.076 33 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 33 K C 1.517 178.118 176.600 0.002 0.000 1.051 33 K CA 0.820 57.106 56.287 -0.000 0.000 0.949 33 K CB 0.209 32.709 32.500 0.001 0.000 0.726 33 K HN 0.176 nan 8.250 nan 0.000 0.443 34 E N -1.147 119.053 120.200 0.001 0.000 2.514 34 E HA 0.072 4.422 4.350 -0.000 0.000 0.215 34 E C 0.771 177.372 176.600 0.002 0.000 0.946 34 E CA 0.410 56.812 56.400 0.003 0.000 1.038 34 E CB 1.283 30.985 29.700 0.004 0.000 1.069 34 E HN 0.420 nan 8.360 nan 0.000 0.503 35 G N 2.468 111.268 108.800 0.001 0.000 2.153 35 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 35 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 35 G C 0.326 175.226 174.900 0.001 0.000 0.994 35 G CA 0.398 45.498 45.100 0.001 0.000 0.698 35 G HN 0.237 nan 8.290 nan 0.000 0.521 36 I N 1.480 122.051 120.570 0.001 0.000 2.395 36 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 36 I C -1.815 174.303 176.117 0.001 0.000 1.023 36 I CA -2.390 58.911 61.300 0.002 0.000 1.350 36 I CB 1.284 39.285 38.000 0.003 0.000 1.409 36 I HN -0.131 nan 8.210 nan 0.000 0.507 37 P HA 0.118 nan 4.420 nan 0.000 0.271 37 P C -2.149 175.151 177.300 0.000 0.000 1.216 37 P CA -1.202 61.898 63.100 0.001 0.000 0.776 37 P CB 0.179 31.880 31.700 0.002 0.000 0.881 38 P HA -0.199 nan 4.420 nan 0.000 0.216 38 P C 1.070 178.370 177.300 0.001 0.000 1.150 38 P CA 1.495 64.594 63.100 -0.001 0.000 0.837 38 P CB -0.248 31.451 31.700 -0.002 0.000 0.786 39 D N -0.513 119.888 120.400 0.002 0.000 2.263 39 D HA -0.202 4.438 4.640 -0.000 0.000 0.208 39 D C 1.554 177.857 176.300 0.004 0.000 0.971 39 D CA 1.172 55.175 54.000 0.004 0.000 0.867 39 D CB -0.693 40.109 40.800 0.004 0.000 0.929 39 D HN 0.304 nan 8.370 nan 0.000 0.492 40 Q N -0.228 119.574 119.800 0.004 0.000 2.339 40 Q HA 0.059 4.398 4.340 -0.000 0.000 0.205 40 Q C 0.497 176.500 176.000 0.005 0.000 0.925 40 Q CA 0.107 55.913 55.803 0.004 0.000 0.898 40 Q CB 0.366 29.107 28.738 0.004 0.000 1.013 40 Q HN 0.438 nan 8.270 nan 0.000 0.504 41 Q N 1.201 121.003 119.800 0.003 0.000 2.332 41 Q HA 0.237 4.577 4.340 -0.000 0.000 0.263 41 Q C -0.554 175.448 176.000 0.002 0.000 0.979 41 Q CA 0.415 56.219 55.803 0.003 0.000 0.885 41 Q CB 0.811 29.548 28.738 -0.002 0.000 1.218 41 Q HN 0.031 nan 8.270 nan 0.000 0.405 42 R N 2.251 122.754 120.500 0.006 0.000 2.599 42 R HA 0.548 4.888 4.340 -0.000 0.000 0.295 42 R C -0.994 175.311 176.300 0.007 0.000 0.963 42 R CA -0.672 55.430 56.100 0.004 0.000 0.883 42 R CB 1.354 31.660 30.300 0.010 0.000 1.171 42 R HN 0.468 nan 8.270 nan 0.000 0.450 43 L N 4.217 125.435 121.223 -0.008 0.000 2.341 43 L HA 0.565 4.904 4.340 -0.000 0.000 0.278 43 L C -0.625 176.249 176.870 0.007 0.000 1.005 43 L CA -1.000 53.838 54.840 -0.003 0.000 0.818 43 L CB 1.658 43.692 42.059 -0.042 0.000 1.259 43 L HN 0.370 nan 8.230 nan 0.000 0.418 44 I N 3.338 123.958 120.570 0.084 0.000 2.465 44 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 44 I C -0.858 175.399 176.117 0.234 0.000 1.014 44 I CA -0.523 60.841 61.300 0.106 0.000 1.093 44 I CB 1.725 39.781 38.000 0.094 0.000 1.267 44 I HN 0.406 nan 8.210 nan 0.000 0.431 45 F N 4.758 124.717 119.950 0.015 0.000 2.604 45 F HA 0.624 5.150 4.527 -0.001 0.000 0.316 45 F C 0.514 176.346 175.800 0.054 0.000 1.136 45 F CA -0.394 57.642 58.000 0.061 0.000 0.989 45 F CB 1.753 40.755 39.000 0.003 0.000 1.258 45 F HN 0.716 nan 8.300 nan 0.000 0.451 46 A N 3.684 126.041 122.820 -0.771 0.000 2.783 46 A HA 0.133 4.453 4.320 -0.000 0.000 0.292 46 A C 1.777 179.247 177.584 -0.191 0.000 1.495 46 A CA 1.670 53.385 52.037 -0.536 0.000 0.787 46 A CB -2.213 16.430 19.000 -0.595 0.000 1.017 46 A HN 2.809 nan 8.150 nan 0.000 0.516 47 G N -2.152 106.572 108.800 -0.126 0.000 2.184 47 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 47 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 47 G C 0.128 175.027 174.900 -0.001 0.000 0.975 47 G CA 1.253 46.321 45.100 -0.054 0.000 0.642 47 G HN 1.164 nan 8.290 nan 0.000 0.536 48 K N 0.280 120.700 120.400 0.034 0.000 2.138 48 K HA 0.488 4.807 4.320 -0.000 0.000 0.263 48 K C 0.228 176.843 176.600 0.026 0.000 0.965 48 K CA -0.570 55.764 56.287 0.078 0.000 0.868 48 K CB 1.472 34.095 32.500 0.204 0.000 1.083 48 K HN 0.271 nan 8.250 nan 0.000 0.443 49 Q N 3.775 123.588 119.800 0.022 0.000 2.295 49 Q HA 0.176 4.516 4.340 -0.000 0.000 0.259 49 Q C -0.807 175.141 176.000 -0.087 0.000 0.976 49 Q CA -0.447 55.344 55.803 -0.019 0.000 0.923 49 Q CB 0.544 29.287 28.738 0.008 0.000 1.185 49 Q HN 0.483 nan 8.270 nan 0.000 0.410 50 L N 4.057 125.137 121.223 -0.237 0.000 2.455 50 L HA 0.164 4.503 4.340 -0.000 0.000 0.272 50 L C 0.138 176.953 176.870 -0.092 0.000 1.174 50 L CA 0.364 54.944 54.840 -0.432 0.000 0.869 50 L CB 0.317 42.083 42.059 -0.488 0.000 1.130 50 L HN 0.663 nan 8.230 nan 0.000 0.474 51 E N 1.881 122.130 120.200 0.082 0.000 2.179 51 E HA 0.204 4.554 4.350 -0.000 0.000 0.275 51 E C -1.091 175.569 176.600 0.100 0.000 0.945 51 E CA -1.043 55.419 56.400 0.103 0.000 0.792 51 E CB 1.517 31.300 29.700 0.139 0.000 1.125 51 E HN 0.442 nan 8.360 nan 0.000 0.397 52 D N 0.961 121.395 120.400 0.056 0.000 2.571 52 D HA 0.100 4.740 4.640 -0.000 0.000 0.231 52 D C 1.198 177.531 176.300 0.055 0.000 1.133 52 D CA 1.691 55.719 54.000 0.046 0.000 0.862 52 D CB 0.657 41.474 40.800 0.028 0.000 1.179 52 D HN 0.783 nan 8.370 nan 0.000 0.474 53 G N 1.718 110.548 108.800 0.049 0.000 2.234 53 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 53 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 53 G C 0.475 175.404 174.900 0.048 0.000 0.997 53 G CA -0.285 44.839 45.100 0.040 0.000 0.623 53 G HN 0.469 nan 8.290 nan 0.000 0.514 54 R N 0.898 121.452 120.500 0.089 0.000 2.553 54 R HA 0.674 5.014 4.340 -0.000 0.000 0.263 54 R C 0.596 176.960 176.300 0.106 0.000 1.066 54 R CA 0.374 56.531 56.100 0.093 0.000 1.135 54 R CB 0.556 30.966 30.300 0.183 0.000 1.148 54 R HN 0.510 nan 8.270 nan 0.000 0.558 55 T N -2.780 111.818 114.554 0.073 0.000 2.948 55 T HA 0.330 4.680 4.350 -0.000 0.000 0.285 55 T C 1.719 176.504 174.700 0.141 0.000 1.019 55 T CA -0.912 61.232 62.100 0.073 0.000 1.013 55 T CB 0.867 69.747 68.868 0.020 0.000 1.117 55 T HN 0.425 nan 8.240 nan 0.000 0.533 56 L N 1.100 122.378 121.223 0.092 0.000 2.043 56 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 56 L C 3.092 180.006 176.870 0.073 0.000 1.075 56 L CA 1.953 56.843 54.840 0.083 0.000 0.752 56 L CB -0.860 41.185 42.059 -0.023 0.000 0.891 56 L HN 0.945 nan 8.230 nan 0.000 0.432 57 S N -1.462 114.251 115.700 0.021 0.000 2.447 57 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 57 S C 1.448 176.034 174.600 -0.023 0.000 1.006 57 S CA 1.043 59.243 58.200 -0.000 0.000 0.957 57 S CB -0.372 62.820 63.200 -0.013 0.000 0.773 57 S HN 0.388 nan 8.310 nan 0.000 0.507 58 D N 0.872 121.224 120.400 -0.080 0.000 2.219 58 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 58 D C 0.707 176.808 176.300 -0.332 0.000 0.970 58 D CA 1.012 54.868 54.000 -0.240 0.000 0.851 58 D CB -0.295 40.272 40.800 -0.387 0.000 0.943 58 D HN 0.608 nan 8.370 nan 0.000 0.488 59 Y N 0.479 120.800 120.300 0.035 0.000 2.468 59 Y HA 0.160 4.710 4.550 0.001 0.000 0.268 59 Y C 0.450 176.428 175.900 0.130 0.000 1.177 59 Y CA -0.380 57.778 58.100 0.095 0.000 1.265 59 Y CB -0.307 38.220 38.460 0.111 0.000 1.103 59 Y HN -0.143 nan 8.280 nan 0.000 0.522 60 N N 0.801 119.590 118.700 0.148 0.000 2.740 60 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 60 N C -0.609 174.973 175.510 0.119 0.000 1.062 60 N CA 0.659 53.788 53.050 0.131 0.000 0.704 60 N CB -1.417 37.166 38.487 0.162 0.000 0.968 60 N HN 0.392 nan 8.380 nan 0.000 0.547 61 I N 1.027 121.571 120.570 -0.043 0.000 2.396 61 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 61 I C 0.986 177.005 176.117 -0.163 0.000 1.056 61 I CA 0.149 61.248 61.300 -0.335 0.000 1.365 61 I CB 0.852 38.561 38.000 -0.486 0.000 1.407 61 I HN 0.075 nan 8.210 nan 0.000 0.509 62 Q N 5.622 125.361 119.800 -0.103 0.000 2.195 62 Q HA 0.303 4.642 4.340 -0.000 0.000 0.250 62 Q C -0.234 175.731 176.000 -0.058 0.000 0.988 62 Q CA -0.688 55.095 55.803 -0.033 0.000 0.911 62 Q CB 1.163 29.925 28.738 0.040 0.000 1.258 62 Q HN 0.371 nan 8.270 nan 0.000 0.475 63 K N 1.112 121.488 120.400 -0.039 0.000 2.524 63 K HA -0.151 4.169 4.320 -0.000 0.000 0.279 63 K C -0.624 175.967 176.600 -0.015 0.000 0.993 63 K CA 0.907 57.162 56.287 -0.054 0.000 1.030 63 K CB 0.093 32.575 32.500 -0.030 0.000 0.891 63 K HN 0.709 nan 8.250 nan 0.000 0.488 64 E N 0.381 120.545 120.200 -0.060 0.000 3.370 64 E HA -0.220 4.130 4.350 -0.000 0.000 0.291 64 E C -0.702 176.020 176.600 0.204 0.000 0.916 64 E CA 0.642 57.098 56.400 0.094 0.000 0.981 64 E CB -1.094 28.758 29.700 0.252 0.000 1.498 64 E HN 0.584 nan 8.360 nan 0.000 0.452 65 S N 0.277 116.021 115.700 0.073 0.000 2.576 65 S HA 0.214 4.683 4.470 -0.000 0.000 0.272 65 S C 0.285 174.972 174.600 0.146 0.000 1.352 65 S CA 0.144 58.422 58.200 0.130 0.000 1.021 65 S CB 1.122 64.270 63.200 -0.085 0.000 0.887 65 S HN 0.158 nan 8.310 nan 0.000 0.542 66 T N 3.311 118.004 114.554 0.231 0.000 2.792 66 T HA 0.471 4.821 4.350 -0.000 0.000 0.280 66 T C -0.327 174.387 174.700 0.024 0.000 0.990 66 T CA -0.485 61.683 62.100 0.113 0.000 0.960 66 T CB 0.335 69.239 68.868 0.060 0.000 0.939 66 T HN 0.336 nan 8.240 nan 0.000 0.439 67 L N 3.561 124.731 121.223 -0.087 0.000 2.357 67 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 67 L C 0.311 177.026 176.870 -0.259 0.000 1.080 67 L CA -1.032 53.765 54.840 -0.071 0.000 0.803 67 L CB 0.683 42.708 42.059 -0.058 0.000 1.174 67 L HN 0.523 nan 8.230 nan 0.000 0.443 68 H N 3.303 122.424 119.070 0.084 0.000 2.551 68 H HA 0.312 4.868 4.556 -0.001 0.000 0.321 68 H C -0.836 174.510 175.328 0.031 0.000 1.028 68 H CA -0.724 55.356 56.048 0.054 0.000 1.215 68 H CB 2.329 32.119 29.762 0.047 0.000 1.414 68 H HN 0.298 nan 8.280 nan 0.000 0.480 69 L N 5.597 126.863 121.223 0.073 0.000 2.276 69 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 69 L C -0.368 176.534 176.870 0.054 0.000 1.061 69 L CA -0.394 54.474 54.840 0.046 0.000 0.807 69 L CB 0.656 42.727 42.059 0.019 0.000 1.177 69 L HN 0.401 nan 8.230 nan 0.000 0.429 70 V N 3.222 123.161 119.914 0.042 0.000 3.159 70 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 70 V C -0.275 175.831 176.094 0.021 0.000 1.190 70 V CA -0.910 61.410 62.300 0.033 0.000 1.037 70 V CB 1.547 33.391 31.823 0.035 0.000 1.060 70 V HN 0.843 nan 8.190 nan 0.000 0.437 71 L N 0.747 121.980 121.223 0.016 0.000 2.836 71 L HA 0.730 5.069 4.340 -0.000 0.000 0.216 71 L C 0.255 177.132 176.870 0.011 0.000 1.861 71 L CA -1.201 53.646 54.840 0.012 0.000 2.145 71 L CB 0.948 43.013 42.059 0.010 0.000 2.671 71 L HN 0.627 nan 8.230 nan 0.000 0.594 72 R N 0.130 120.635 120.500 0.008 0.000 2.686 72 R HA 0.582 4.922 4.340 -0.000 0.000 0.283 72 R C -1.457 174.846 176.300 0.006 0.000 0.978 72 R CA -0.644 55.460 56.100 0.007 0.000 0.897 72 R CB 2.106 32.410 30.300 0.007 0.000 1.192 72 R HN 0.354 nan 8.270 nan 0.000 0.457 73 L N 3.861 125.087 121.223 0.005 0.000 2.335 73 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 73 L C 0.081 176.954 176.870 0.004 0.000 1.037 73 L CA -0.538 54.305 54.840 0.004 0.000 0.895 73 L CB 0.857 42.919 42.059 0.004 0.000 1.266 73 L HN 0.390 nan 8.230 nan 0.000 0.439 74 R N 1.482 121.985 120.500 0.004 0.000 2.590 74 R HA 0.584 4.924 4.340 -0.000 0.000 0.274 74 R C 0.363 176.665 176.300 0.003 0.000 1.061 74 R CA 0.019 56.122 56.100 0.004 0.000 1.081 74 R CB 1.055 31.357 30.300 0.004 0.000 0.984 74 R HN 0.692 nan 8.270 nan 0.000 0.448 75 G N -0.327 108.475 108.800 0.003 0.000 2.673 75 G HA2 0.603 4.562 3.960 -0.000 0.000 0.292 75 G HA3 0.603 4.562 3.960 -0.000 0.000 0.292 75 G C -1.319 173.583 174.900 0.003 0.000 1.450 75 G CA -0.172 44.929 45.100 0.003 0.000 0.837 75 G HN 0.790 nan 8.290 nan 0.000 0.505 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925