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 3hm3_1_D 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 0.000 176.229 176.300 -0.119 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.084 0.000 0.000 2 Q N 2.144 121.842 119.800 -0.169 0.000 2.301 2 Q HA 0.907 5.246 4.340 -0.003 0.000 0.267 2 Q C -0.907 174.856 176.000 -0.394 0.000 1.035 2 Q CA -0.986 54.664 55.803 -0.256 0.000 0.856 2 Q CB 2.808 31.390 28.738 -0.260 0.000 1.337 2 Q HN 0.809 nan 8.270 nan 0.000 0.450 3 I N -2.331 117.988 120.570 -0.418 0.000 3.002 3 I HA 0.677 4.845 4.170 -0.003 0.000 0.310 3 I C -1.328 174.464 176.117 -0.542 0.000 1.087 3 I CA -1.490 59.526 61.300 -0.474 0.000 1.017 3 I CB 1.813 39.666 38.000 -0.246 0.000 1.226 3 I HN 0.560 nan 8.210 nan 0.000 0.443 4 F N 2.009 121.944 119.950 -0.024 0.000 2.492 4 F HA 0.725 5.249 4.527 -0.004 0.000 0.327 4 F C -0.283 175.488 175.800 -0.048 0.000 1.079 4 F CA -1.110 56.871 58.000 -0.032 0.000 0.967 4 F CB 2.191 41.174 39.000 -0.029 0.000 1.169 4 F HN 0.095 nan 8.300 nan 0.000 0.472 5 V N 2.107 122.106 119.914 0.142 0.000 2.483 5 V HA 0.282 4.400 4.120 -0.003 0.000 0.297 5 V C -0.456 175.628 176.094 -0.017 0.000 1.027 5 V CA -1.185 61.133 62.300 0.030 0.000 0.855 5 V CB 1.669 33.502 31.823 0.017 0.000 0.995 5 V HN 0.621 nan 8.190 nan 0.000 0.424 6 K N 3.743 124.065 120.400 -0.130 0.000 2.338 6 K HA 0.390 4.709 4.320 -0.003 0.000 0.290 6 K C 0.640 177.203 176.600 -0.062 0.000 1.069 6 K CA -0.092 56.107 56.287 -0.147 0.000 0.941 6 K CB 0.647 32.949 32.500 -0.331 0.000 1.023 6 K HN 0.938 nan 8.250 nan 0.000 0.477 7 T N 0.723 115.262 114.554 -0.024 0.000 2.833 7 T HA 0.180 4.528 4.350 -0.003 0.000 0.292 7 T C 1.416 176.123 174.700 0.011 0.000 1.031 7 T CA -0.673 61.427 62.100 -0.001 0.000 0.937 7 T CB 0.369 69.238 68.868 0.002 0.000 1.256 7 T HN 0.522 nan 8.240 nan 0.000 0.551 8 L N 0.609 121.841 121.223 0.014 0.000 2.376 8 L HA 0.033 4.371 4.340 -0.003 0.000 0.219 8 L C 2.900 179.779 176.870 0.014 0.000 1.133 8 L CA 1.350 56.200 54.840 0.017 0.000 0.816 8 L CB -0.891 41.177 42.059 0.015 0.000 0.933 8 L HN 0.971 nan 8.230 nan 0.000 0.449 9 T N -4.391 110.168 114.554 0.008 0.000 3.081 9 T HA 0.205 4.553 4.350 -0.003 0.000 0.255 9 T C 1.518 176.221 174.700 0.004 0.000 1.113 9 T CA 0.649 62.753 62.100 0.006 0.000 1.082 9 T CB 0.659 69.528 68.868 0.003 0.000 0.939 9 T HN 0.441 nan 8.240 nan 0.000 0.506 10 G N 1.607 110.410 108.800 0.004 0.000 2.213 10 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.226 10 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.226 10 G C 0.062 174.953 174.900 -0.014 0.000 0.992 10 G CA 0.179 45.280 45.100 0.001 0.000 0.632 10 G HN 0.902 nan 8.290 nan 0.000 0.511 11 K N 0.966 121.358 120.400 -0.013 0.000 2.138 11 K HA 0.552 4.870 4.320 -0.003 0.000 0.251 11 K C -0.724 175.860 176.600 -0.026 0.000 1.015 11 K CA 0.435 56.710 56.287 -0.020 0.000 0.917 11 K CB 0.581 33.074 32.500 -0.011 0.000 1.021 11 K HN 0.041 nan 8.250 nan 0.000 0.485 12 T N 3.171 117.706 114.554 -0.031 0.000 2.807 12 T HA 0.422 4.770 4.350 -0.003 0.000 0.279 12 T C -0.182 174.531 174.700 0.022 0.000 0.993 12 T CA -0.764 61.321 62.100 -0.024 0.000 0.970 12 T CB 0.549 69.368 68.868 -0.082 0.000 0.950 12 T HN 0.601 nan 8.240 nan 0.000 0.441 13 I N -0.306 120.299 120.570 0.060 0.000 2.863 13 I HA 0.794 4.962 4.170 -0.003 0.000 0.311 13 I C -0.403 175.811 176.117 0.161 0.000 1.026 13 I CA -0.851 60.498 61.300 0.082 0.000 1.077 13 I CB 2.114 40.141 38.000 0.045 0.000 1.262 13 I HN 0.333 nan 8.210 nan 0.000 0.461 14 T N 4.761 119.397 114.554 0.137 0.000 2.797 14 T HA 0.636 4.985 4.350 -0.003 0.000 0.279 14 T C -0.309 174.394 174.700 0.004 0.000 0.991 14 T CA -0.460 61.703 62.100 0.105 0.000 0.979 14 T CB 1.347 70.289 68.868 0.124 0.000 0.943 14 T HN 0.367 nan 8.240 nan 0.000 0.444 15 L N 2.121 123.309 121.223 -0.059 0.000 2.334 15 L HA 0.546 4.884 4.340 -0.003 0.000 0.273 15 L C 0.347 177.163 176.870 -0.089 0.000 1.013 15 L CA -1.096 53.708 54.840 -0.060 0.000 0.816 15 L CB 1.540 43.565 42.059 -0.056 0.000 1.278 15 L HN 0.402 nan 8.230 nan 0.000 0.431 16 E N 2.630 122.791 120.200 -0.064 0.000 2.167 16 E HA 0.443 4.791 4.350 -0.003 0.000 0.284 16 E C -0.880 175.683 176.600 -0.061 0.000 1.016 16 E CA -0.101 56.259 56.400 -0.066 0.000 0.817 16 E CB 1.889 31.562 29.700 -0.045 0.000 1.080 16 E HN 0.421 nan 8.360 nan 0.000 0.397 17 V N 0.372 120.243 119.914 -0.072 0.000 3.160 17 V HA 0.603 4.722 4.120 -0.003 0.000 0.310 17 V C -0.329 175.732 176.094 -0.056 0.000 1.181 17 V CA -0.968 61.295 62.300 -0.063 0.000 1.047 17 V CB 2.271 34.049 31.823 -0.075 0.000 1.068 17 V HN 0.483 nan 8.190 nan 0.000 0.441 18 E N 1.692 121.865 120.200 -0.046 0.000 2.227 18 E HA 0.456 4.804 4.350 -0.003 0.000 0.268 18 E C -2.097 174.479 176.600 -0.041 0.000 0.907 18 E CA -2.000 54.376 56.400 -0.040 0.000 0.786 18 E CB 2.572 32.254 29.700 -0.030 0.000 1.191 18 E HN 0.609 nan 8.360 nan 0.000 0.411 19 P HA -0.111 nan 4.420 nan 0.000 0.221 19 P C 0.582 177.864 177.300 -0.031 0.000 1.145 19 P CA 1.118 64.195 63.100 -0.038 0.000 0.795 19 P CB 0.308 31.988 31.700 -0.032 0.000 0.775 20 S N -0.830 114.854 115.700 -0.026 0.000 2.582 20 S HA 0.082 4.550 4.470 -0.003 0.000 0.234 20 S C 0.481 175.071 174.600 -0.017 0.000 0.961 20 S CA -0.317 57.870 58.200 -0.021 0.000 0.953 20 S CB -0.487 62.701 63.200 -0.020 0.000 0.800 20 S HN 0.137 nan 8.310 nan 0.000 0.471 21 D N 3.963 124.351 120.400 -0.020 0.000 2.455 21 D HA 0.053 4.691 4.640 -0.003 0.000 0.241 21 D C 0.810 177.108 176.300 -0.003 0.000 1.138 21 D CA 0.604 54.595 54.000 -0.015 0.000 0.877 21 D CB 0.992 41.778 40.800 -0.023 0.000 1.187 21 D HN 0.333 nan 8.370 nan 0.000 0.451 22 T N -0.075 114.481 114.554 0.003 0.000 2.860 22 T HA 0.090 4.438 4.350 -0.003 0.000 0.299 22 T C 1.914 176.630 174.700 0.026 0.000 1.045 22 T CA -0.893 61.218 62.100 0.019 0.000 1.071 22 T CB 0.770 69.648 68.868 0.016 0.000 0.985 22 T HN 0.164 nan 8.240 nan 0.000 0.537 23 I N 0.975 121.576 120.570 0.052 0.000 2.264 23 I HA -0.131 4.038 4.170 -0.003 0.000 0.248 23 I C 2.513 178.643 176.117 0.022 0.000 1.111 23 I CA 1.439 62.764 61.300 0.042 0.000 1.382 23 I CB -1.479 36.564 38.000 0.072 0.000 1.060 23 I HN 0.827 nan 8.210 nan 0.000 0.418 24 E N 0.726 120.940 120.200 0.023 0.000 2.085 24 E HA -0.242 4.106 4.350 -0.003 0.000 0.194 24 E C 1.910 178.514 176.600 0.006 0.000 0.994 24 E CA 1.307 57.716 56.400 0.014 0.000 0.801 24 E CB -0.100 29.608 29.700 0.014 0.000 0.743 24 E HN 0.483 nan 8.360 nan 0.000 0.453 25 N N 0.208 118.910 118.700 0.004 0.000 2.120 25 N HA -0.130 4.609 4.740 -0.003 0.000 0.188 25 N C 1.870 177.376 175.510 -0.007 0.000 1.024 25 N CA 0.857 53.905 53.050 -0.003 0.000 0.852 25 N CB -0.402 38.082 38.487 -0.006 0.000 1.003 25 N HN -0.002 nan 8.380 nan 0.000 0.424 26 V N 1.464 121.372 119.914 -0.009 0.000 2.343 26 V HA -0.201 3.917 4.120 -0.003 0.000 0.247 26 V C 2.078 178.166 176.094 -0.010 0.000 1.051 26 V CA 1.476 63.766 62.300 -0.016 0.000 1.036 26 V CB -0.375 31.433 31.823 -0.024 0.000 0.654 26 V HN 0.328 nan 8.190 nan 0.000 0.451 27 K N 0.383 120.781 120.400 -0.003 0.000 2.057 27 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 27 K C 2.339 178.939 176.600 0.000 0.000 1.049 27 K CA 1.429 57.716 56.287 0.000 0.000 0.931 27 K CB -0.459 32.044 32.500 0.005 0.000 0.714 27 K HN 0.471 nan 8.250 nan 0.000 0.440 28 A N 2.100 124.919 122.820 -0.001 0.000 1.908 28 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 28 A C 1.904 179.486 177.584 -0.003 0.000 1.181 28 A CA 1.731 53.767 52.037 -0.001 0.000 0.627 28 A CB -0.351 18.648 19.000 -0.002 0.000 0.818 28 A HN 0.225 nan 8.150 nan 0.000 0.445 29 K N -0.665 119.731 120.400 -0.006 0.000 2.097 29 K HA 0.007 4.325 4.320 -0.003 0.000 0.205 29 K C 1.736 178.333 176.600 -0.004 0.000 1.050 29 K CA 1.386 57.669 56.287 -0.008 0.000 0.938 29 K CB -0.305 32.187 32.500 -0.014 0.000 0.718 29 K HN 0.540 nan 8.250 nan 0.000 0.442 30 I N 1.805 122.373 120.570 -0.003 0.000 2.394 30 I HA -0.287 3.881 4.170 -0.003 0.000 0.251 30 I C 2.596 178.714 176.117 0.003 0.000 1.136 30 I CA 1.150 62.450 61.300 0.001 0.000 1.425 30 I CB -0.214 37.788 38.000 0.002 0.000 1.079 30 I HN 0.251 nan 8.210 nan 0.000 0.425 31 Q N 0.275 120.077 119.800 0.002 0.000 2.172 31 Q HA -0.179 4.159 4.340 -0.003 0.000 0.200 31 Q C 1.342 177.343 176.000 0.002 0.000 0.964 31 Q CA 1.406 57.211 55.803 0.003 0.000 0.855 31 Q CB -0.305 28.434 28.738 0.003 0.000 0.918 31 Q HN 0.322 nan 8.270 nan 0.000 0.444 32 D N 0.952 121.353 120.400 0.001 0.000 2.144 32 D HA -0.104 4.534 4.640 -0.003 0.000 0.199 32 D C 1.713 178.014 176.300 0.002 0.000 0.984 32 D CA 1.053 55.053 54.000 0.001 0.000 0.834 32 D CB 0.058 40.858 40.800 -0.001 0.000 0.955 32 D HN 0.217 nan 8.370 nan 0.000 0.465 33 K N 0.293 120.694 120.400 0.003 0.000 2.067 33 K HA 0.011 4.329 4.320 -0.003 0.000 0.203 33 K C 1.697 178.300 176.600 0.005 0.000 1.048 33 K CA 0.747 57.036 56.287 0.005 0.000 0.954 33 K CB 0.184 32.688 32.500 0.007 0.000 0.737 33 K HN 0.104 nan 8.250 nan 0.000 0.444 34 E N -0.714 119.489 120.200 0.005 0.000 2.431 34 E HA 0.074 4.423 4.350 -0.003 0.000 0.200 34 E C 0.858 177.461 176.600 0.005 0.000 0.995 34 E CA 0.447 56.850 56.400 0.006 0.000 0.915 34 E CB 0.587 30.291 29.700 0.007 0.000 0.930 34 E HN 0.448 nan 8.360 nan 0.000 0.496 35 G N 1.934 110.737 108.800 0.004 0.000 2.153 35 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.252 35 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.252 35 G C 0.195 175.098 174.900 0.005 0.000 0.994 35 G CA 0.176 45.279 45.100 0.004 0.000 0.698 35 G HN 0.156 nan 8.290 nan 0.000 0.521 36 I N 1.097 121.671 120.570 0.006 0.000 2.304 36 I HA 0.293 4.461 4.170 -0.003 0.000 0.291 36 I C -1.876 174.244 176.117 0.006 0.000 1.018 36 I CA -3.000 58.304 61.300 0.006 0.000 1.260 36 I CB 0.784 38.789 38.000 0.008 0.000 1.390 36 I HN -0.153 nan 8.210 nan 0.000 0.475 37 P HA 0.141 nan 4.420 nan 0.000 0.269 37 P C -1.968 175.336 177.300 0.007 0.000 1.209 37 P CA -0.939 62.165 63.100 0.006 0.000 0.776 37 P CB 0.122 31.825 31.700 0.005 0.000 0.876 38 P HA -0.150 nan 4.420 nan 0.000 0.220 38 P C 0.601 177.906 177.300 0.009 0.000 1.148 38 P CA 1.387 64.492 63.100 0.007 0.000 0.803 38 P CB -0.046 31.658 31.700 0.007 0.000 0.782 39 D N -0.746 119.659 120.400 0.008 0.000 2.263 39 D HA -0.139 4.500 4.640 -0.003 0.000 0.208 39 D C 1.509 177.814 176.300 0.009 0.000 0.971 39 D CA 1.118 55.123 54.000 0.009 0.000 0.867 39 D CB -0.424 40.381 40.800 0.008 0.000 0.929 39 D HN 0.259 nan 8.370 nan 0.000 0.492 40 Q N -0.406 119.399 119.800 0.009 0.000 2.280 40 Q HA 0.182 4.520 4.340 -0.003 0.000 0.201 40 Q C -0.166 175.840 176.000 0.011 0.000 0.890 40 Q CA 0.083 55.892 55.803 0.009 0.000 0.947 40 Q CB 0.626 29.369 28.738 0.008 0.000 1.081 40 Q HN 0.243 nan 8.270 nan 0.000 0.502 41 Q N 0.518 120.324 119.800 0.011 0.000 2.293 41 Q HA 0.447 4.786 4.340 -0.003 0.000 0.261 41 Q C -0.821 175.187 176.000 0.014 0.000 0.960 41 Q CA -0.553 55.257 55.803 0.013 0.000 0.882 41 Q CB 1.996 30.741 28.738 0.011 0.000 1.275 41 Q HN -0.006 nan 8.270 nan 0.000 0.445 42 R N 3.500 124.010 120.500 0.016 0.000 2.476 42 R HA 0.484 4.822 4.340 -0.003 0.000 0.305 42 R C -1.581 174.732 176.300 0.021 0.000 0.965 42 R CA -0.393 55.716 56.100 0.015 0.000 0.867 42 R CB 0.805 31.113 30.300 0.014 0.000 1.176 42 R HN 0.571 nan 8.270 nan 0.000 0.447 43 L N 5.560 126.790 121.223 0.012 0.000 2.317 43 L HA 0.548 4.886 4.340 -0.003 0.000 0.281 43 L C -0.473 176.406 176.870 0.016 0.000 1.024 43 L CA -1.095 53.757 54.840 0.020 0.000 0.810 43 L CB 1.792 43.848 42.059 -0.004 0.000 1.240 43 L HN 0.528 nan 8.230 nan 0.000 0.427 44 I N 3.201 123.813 120.570 0.070 0.000 2.465 44 I HA 0.404 4.572 4.170 -0.003 0.000 0.291 44 I C -0.868 175.351 176.117 0.171 0.000 1.014 44 I CA -0.450 60.890 61.300 0.067 0.000 1.093 44 I CB 1.808 39.829 38.000 0.034 0.000 1.267 44 I HN 0.371 nan 8.210 nan 0.000 0.431 45 F N 5.337 125.252 119.950 -0.059 0.000 2.557 45 F HA 0.669 5.197 4.527 0.001 0.000 0.316 45 F C 0.586 176.372 175.800 -0.022 0.000 1.141 45 F CA -0.495 57.493 58.000 -0.020 0.000 0.922 45 F CB 1.703 40.660 39.000 -0.071 0.000 1.194 45 F HN 0.730 nan 8.300 nan 0.000 0.443 46 A N 3.850 126.306 122.820 -0.605 0.000 2.822 46 A HA 0.150 4.468 4.320 -0.003 0.000 0.287 46 A C 1.695 179.126 177.584 -0.256 0.000 1.479 46 A CA 1.438 53.142 52.037 -0.555 0.000 0.779 46 A CB -2.215 16.317 19.000 -0.780 0.000 1.022 46 A HN 2.767 nan 8.150 nan 0.000 0.532 47 G N -1.771 106.917 108.800 -0.186 0.000 2.179 47 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.260 47 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.260 47 G C 0.124 174.977 174.900 -0.079 0.000 0.977 47 G CA 1.591 46.613 45.100 -0.130 0.000 0.641 47 G HN 1.732 nan 8.290 nan 0.000 0.533 48 K N 0.553 120.917 120.400 -0.060 0.000 2.156 48 K HA 0.586 4.904 4.320 -0.003 0.000 0.254 48 K C 0.293 176.874 176.600 -0.031 0.000 0.950 48 K CA -0.725 55.549 56.287 -0.023 0.000 0.849 48 K CB 0.901 33.409 32.500 0.013 0.000 1.100 48 K HN 0.202 nan 8.250 nan 0.000 0.434 49 Q N 4.174 123.962 119.800 -0.020 0.000 2.286 49 Q HA 0.215 4.553 4.340 -0.003 0.000 0.257 49 Q C -1.085 174.870 176.000 -0.075 0.000 0.941 49 Q CA -0.456 55.329 55.803 -0.029 0.000 0.912 49 Q CB 0.690 29.428 28.738 0.001 0.000 1.192 49 Q HN 0.546 nan 8.270 nan 0.000 0.410 50 L N 3.413 124.552 121.223 -0.140 0.000 2.289 50 L HA 0.394 4.732 4.340 -0.003 0.000 0.285 50 L C 0.188 177.056 176.870 -0.003 0.000 1.049 50 L CA -0.745 53.939 54.840 -0.262 0.000 0.804 50 L CB 1.239 43.080 42.059 -0.363 0.000 1.195 50 L HN 0.588 nan 8.230 nan 0.000 0.428 51 E N 1.378 121.686 120.200 0.180 0.000 2.283 51 E HA 0.094 4.443 4.350 -0.003 0.000 0.271 51 E C 0.147 176.830 176.600 0.137 0.000 1.031 51 E CA -0.400 56.091 56.400 0.151 0.000 0.868 51 E CB 1.494 31.284 29.700 0.150 0.000 1.094 51 E HN 0.440 nan 8.360 nan 0.000 0.401 52 D N 1.762 122.210 120.400 0.080 0.000 2.117 52 D HA -0.107 4.531 4.640 -0.003 0.000 0.197 52 D C 1.468 177.801 176.300 0.056 0.000 0.987 52 D CA 1.469 55.504 54.000 0.058 0.000 0.829 52 D CB 0.001 40.823 40.800 0.037 0.000 0.961 52 D HN 0.639 nan 8.370 nan 0.000 0.460 53 G N -0.150 108.681 108.800 0.052 0.000 2.712 53 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.212 53 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.212 53 G C 0.864 175.780 174.900 0.027 0.000 1.142 53 G CA -0.156 44.963 45.100 0.032 0.000 0.789 53 G HN 0.125 nan 8.290 nan 0.000 0.535 54 R N 0.345 120.877 120.500 0.054 0.000 2.560 54 R HA 0.450 4.788 4.340 -0.003 0.000 0.270 54 R C 0.417 176.748 176.300 0.052 0.000 1.074 54 R CA -0.020 56.085 56.100 0.008 0.000 1.140 54 R CB 0.675 30.924 30.300 -0.085 0.000 1.073 54 R HN 0.222 nan 8.270 nan 0.000 0.527 55 T N -1.850 112.698 114.554 -0.011 0.000 2.927 55 T HA 0.253 4.602 4.350 -0.003 0.000 0.281 55 T C 1.638 176.380 174.700 0.071 0.000 0.998 55 T CA -0.901 61.211 62.100 0.019 0.000 1.019 55 T CB 0.783 69.639 68.868 -0.019 0.000 1.061 55 T HN 0.444 nan 8.240 nan 0.000 0.518 56 L N 0.906 122.158 121.223 0.047 0.000 2.043 56 L HA -0.130 4.208 4.340 -0.003 0.000 0.212 56 L C 3.134 180.011 176.870 0.012 0.000 1.075 56 L CA 1.698 56.552 54.840 0.023 0.000 0.752 56 L CB -0.886 41.143 42.059 -0.051 0.000 0.891 56 L HN 0.868 nan 8.230 nan 0.000 0.432 57 S N -0.348 115.343 115.700 -0.014 0.000 2.368 57 S HA -0.210 4.259 4.470 -0.003 0.000 0.225 57 S C 1.603 176.179 174.600 -0.040 0.000 1.030 57 S CA 1.545 59.731 58.200 -0.025 0.000 0.999 57 S CB -0.258 62.924 63.200 -0.030 0.000 0.844 57 S HN 0.412 nan 8.310 nan 0.000 0.459 58 D N 0.056 120.399 120.400 -0.095 0.000 2.172 58 D HA -0.144 4.494 4.640 -0.003 0.000 0.196 58 D C 0.972 177.124 176.300 -0.246 0.000 0.999 58 D CA 1.448 55.314 54.000 -0.223 0.000 0.856 58 D CB -0.325 40.232 40.800 -0.406 0.000 0.934 58 D HN 0.635 nan 8.370 nan 0.000 0.453 59 Y N -0.561 119.738 120.300 -0.002 0.000 2.468 59 Y HA 0.088 4.636 4.550 -0.004 0.000 0.268 59 Y C 0.658 176.592 175.900 0.056 0.000 1.177 59 Y CA -0.460 57.663 58.100 0.039 0.000 1.265 59 Y CB 0.146 38.618 38.460 0.020 0.000 1.103 59 Y HN -0.179 nan 8.280 nan 0.000 0.522 60 N N 1.165 119.938 118.700 0.121 0.000 2.721 60 N HA -0.240 4.498 4.740 -0.003 0.000 0.249 60 N C -0.831 174.705 175.510 0.044 0.000 1.072 60 N CA 0.362 53.468 53.050 0.093 0.000 0.710 60 N CB -1.448 37.124 38.487 0.142 0.000 0.993 60 N HN 0.410 nan 8.380 nan 0.000 0.547 61 I N 1.224 121.722 120.570 -0.120 0.000 2.406 61 I HA 0.018 4.186 4.170 -0.003 0.000 0.293 61 I C 1.132 177.148 176.117 -0.168 0.000 1.101 61 I CA 0.107 61.187 61.300 -0.366 0.000 1.334 61 I CB 0.412 38.082 38.000 -0.551 0.000 1.421 61 I HN 0.185 nan 8.210 nan 0.000 0.513 62 Q N 5.872 125.618 119.800 -0.091 0.000 2.293 62 Q HA 0.373 4.711 4.340 -0.003 0.000 0.216 62 Q C -0.219 175.743 176.000 -0.062 0.000 1.003 62 Q CA -1.164 54.614 55.803 -0.041 0.000 0.995 62 Q CB 1.355 30.105 28.738 0.019 0.000 1.172 62 Q HN 0.491 nan 8.270 nan 0.000 0.518 63 K N 0.192 120.561 120.400 -0.051 0.000 2.414 63 K HA -0.032 4.287 4.320 -0.003 0.000 0.272 63 K C -0.437 176.126 176.600 -0.061 0.000 0.993 63 K CA 0.187 56.425 56.287 -0.083 0.000 0.964 63 K CB 0.443 32.906 32.500 -0.062 0.000 0.925 63 K HN 0.650 nan 8.250 nan 0.000 0.487 64 E N -0.558 119.545 120.200 -0.161 0.000 3.370 64 E HA -0.212 4.136 4.350 -0.003 0.000 0.291 64 E C -0.795 175.877 176.600 0.120 0.000 0.916 64 E CA 0.864 57.220 56.400 -0.074 0.000 0.981 64 E CB -1.365 28.442 29.700 0.178 0.000 1.498 64 E HN 0.717 nan 8.360 nan 0.000 0.452 65 S N 0.769 116.497 115.700 0.047 0.000 2.568 65 S HA 0.149 4.617 4.470 -0.003 0.000 0.282 65 S C 0.309 175.048 174.600 0.231 0.000 1.338 65 S CA 0.198 58.508 58.200 0.182 0.000 1.045 65 S CB 1.145 64.339 63.200 -0.011 0.000 0.873 65 S HN 0.134 nan 8.310 nan 0.000 0.516 66 T N 3.964 118.733 114.554 0.359 0.000 2.758 66 T HA 0.459 4.807 4.350 -0.003 0.000 0.285 66 T C -0.090 174.791 174.700 0.302 0.000 0.981 66 T CA -0.502 61.771 62.100 0.289 0.000 0.965 66 T CB 0.244 69.237 68.868 0.207 0.000 0.927 66 T HN 0.334 nan 8.240 nan 0.000 0.448 67 L N 3.377 124.701 121.223 0.169 0.000 2.360 67 L HA 0.524 4.862 4.340 -0.003 0.000 0.271 67 L C 0.408 177.300 176.870 0.037 0.000 1.057 67 L CA -1.093 53.858 54.840 0.185 0.000 0.803 67 L CB 0.907 43.016 42.059 0.083 0.000 1.207 67 L HN 0.548 nan 8.230 nan 0.000 0.445 68 H N 2.326 121.444 119.070 0.080 0.000 2.459 68 H HA 0.322 4.876 4.556 -0.003 0.000 0.332 68 H C -0.873 174.473 175.328 0.030 0.000 1.094 68 H CA -0.821 55.255 56.048 0.048 0.000 1.224 68 H CB 2.816 32.597 29.762 0.033 0.000 1.449 68 H HN 0.243 nan 8.280 nan 0.000 0.484 69 L N 4.149 125.432 121.223 0.101 0.000 2.292 69 L HA 0.326 4.664 4.340 -0.003 0.000 0.284 69 L C -0.940 175.972 176.870 0.069 0.000 1.065 69 L CA -0.317 54.562 54.840 0.066 0.000 0.806 69 L CB 0.971 43.051 42.059 0.034 0.000 1.175 69 L HN 0.312 nan 8.230 nan 0.000 0.431 70 V N 5.572 125.518 119.914 0.052 0.000 2.735 70 V HA 0.404 4.522 4.120 -0.003 0.000 0.310 70 V C -0.442 175.668 176.094 0.026 0.000 1.061 70 V CA -0.853 61.471 62.300 0.040 0.000 0.913 70 V CB 1.927 33.770 31.823 0.034 0.000 1.005 70 V HN 0.709 nan 8.190 nan 0.000 0.428 71 L N 4.833 126.069 121.223 0.021 0.000 2.367 71 L HA 0.439 4.777 4.340 -0.003 0.000 0.275 71 L C 0.350 177.228 176.870 0.013 0.000 1.129 71 L CA 0.435 55.284 54.840 0.016 0.000 0.839 71 L CB 0.491 42.557 42.059 0.013 0.000 1.133 71 L HN 0.660 nan 8.230 nan 0.000 0.453 72 R N 5.423 125.930 120.500 0.012 0.000 2.239 72 R HA 0.433 4.771 4.340 -0.003 0.000 0.332 72 R C -1.788 174.517 176.300 0.009 0.000 0.988 72 R CA -0.731 55.375 56.100 0.010 0.000 0.859 72 R CB 0.562 30.869 30.300 0.011 0.000 1.148 72 R HN 0.496 nan 8.270 nan 0.000 0.482 73 L N 4.063 125.290 121.223 0.008 0.000 2.329 73 L HA 0.535 4.873 4.340 -0.003 0.000 0.279 73 L C -0.114 176.759 176.870 0.006 0.000 1.014 73 L CA -0.657 54.187 54.840 0.007 0.000 0.814 73 L CB 1.503 43.565 42.059 0.006 0.000 1.257 73 L HN 0.514 nan 8.230 nan 0.000 0.424 74 R N 0.624 121.127 120.500 0.006 0.000 2.643 74 R HA 0.776 5.114 4.340 -0.003 0.000 0.272 74 R C 0.817 177.120 176.300 0.005 0.000 0.995 74 R CA 0.179 56.283 56.100 0.006 0.000 1.032 74 R CB 1.286 31.589 30.300 0.006 0.000 1.126 74 R HN 0.757 nan 8.270 nan 0.000 0.505 75 G N -0.791 108.011 108.800 0.004 0.000 2.234 75 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.235 75 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.235 75 G C 0.323 175.225 174.900 0.003 0.000 0.997 75 G CA -0.160 44.943 45.100 0.004 0.000 0.623 75 G HN 0.917 nan 8.290 nan 0.000 0.514 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 76 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925