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 2xew_1_H 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 0.000 176.222 176.300 -0.130 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 2.895 122.592 119.800 -0.170 0.000 2.278 2 Q HA 0.797 5.137 4.340 -0.000 0.000 0.257 2 Q C -1.385 174.358 176.000 -0.429 0.000 0.928 2 Q CA -0.712 54.918 55.803 -0.289 0.000 0.932 2 Q CB 1.385 29.945 28.738 -0.296 0.000 1.221 2 Q HN 0.720 nan 8.270 nan 0.000 0.434 3 I N -0.335 119.941 120.570 -0.489 0.000 3.108 3 I HA 0.649 4.819 4.170 -0.000 0.000 0.312 3 I C -1.479 174.239 176.117 -0.664 0.000 1.095 3 I CA -1.266 59.721 61.300 -0.521 0.000 1.000 3 I CB 1.897 39.741 38.000 -0.259 0.000 1.229 3 I HN 0.453 nan 8.210 nan 0.000 0.454 4 F N 2.319 122.234 119.950 -0.058 0.000 2.508 4 F HA 0.695 5.222 4.527 -0.000 0.000 0.325 4 F C -0.312 175.435 175.800 -0.088 0.000 1.090 4 F CA -1.058 56.905 58.000 -0.062 0.000 0.945 4 F CB 2.203 41.170 39.000 -0.054 0.000 1.156 4 F HN 0.097 nan 8.300 nan 0.000 0.463 5 V N 3.324 123.295 119.914 0.096 0.000 2.409 5 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 5 V C -0.525 175.569 176.094 0.001 0.000 1.017 5 V CA -0.986 61.318 62.300 0.007 0.000 0.841 5 V CB 1.596 33.417 31.823 -0.003 0.000 1.003 5 V HN 0.660 nan 8.190 nan 0.000 0.426 6 K N 2.686 123.043 120.400 -0.071 0.000 2.182 6 K HA 0.597 4.917 4.320 -0.000 0.000 0.262 6 K C 0.353 176.973 176.600 0.032 0.000 0.957 6 K CA -0.515 55.750 56.287 -0.037 0.000 0.842 6 K CB 2.053 34.499 32.500 -0.089 0.000 1.099 6 K HN 0.797 nan 8.250 nan 0.000 0.438 7 T N -0.614 113.968 114.554 0.047 0.000 2.828 7 T HA 0.126 4.476 4.350 -0.000 0.000 0.290 7 T C 1.060 175.814 174.700 0.090 0.000 1.019 7 T CA -0.652 61.486 62.100 0.063 0.000 1.031 7 T CB 0.429 69.320 68.868 0.039 0.000 1.001 7 T HN 0.277 nan 8.240 nan 0.000 0.531 8 L N 1.141 122.411 121.223 0.079 0.000 2.622 8 L HA 0.139 4.479 4.340 -0.000 0.000 0.233 8 L C 2.550 179.448 176.870 0.046 0.000 1.156 8 L CA 1.273 56.155 54.840 0.070 0.000 0.866 8 L CB -1.130 40.952 42.059 0.037 0.000 0.980 8 L HN 0.939 nan 8.230 nan 0.000 0.448 9 T N -1.849 112.729 114.554 0.040 0.000 3.040 9 T HA 0.308 4.658 4.350 -0.000 0.000 0.250 9 T C 1.406 176.120 174.700 0.024 0.000 1.058 9 T CA 0.761 62.876 62.100 0.026 0.000 0.988 9 T CB 0.148 69.027 68.868 0.019 0.000 0.993 9 T HN 0.494 nan 8.240 nan 0.000 0.519 10 G N 1.652 110.473 108.800 0.034 0.000 2.195 10 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.224 10 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.224 10 G C 0.045 174.949 174.900 0.008 0.000 0.990 10 G CA -0.319 44.795 45.100 0.023 0.000 0.639 10 G HN 0.488 nan 8.290 nan 0.000 0.514 11 K N 1.477 121.885 120.400 0.013 0.000 2.451 11 K HA 0.390 4.710 4.320 -0.000 0.000 0.280 11 K C -0.119 176.489 176.600 0.012 0.000 1.020 11 K CA 0.687 56.980 56.287 0.010 0.000 1.008 11 K CB 0.491 33.000 32.500 0.014 0.000 0.917 11 K HN 0.133 nan 8.250 nan 0.000 0.478 12 T N 4.036 118.597 114.554 0.012 0.000 2.771 12 T HA 0.393 4.743 4.350 -0.000 0.000 0.281 12 T C 0.190 174.928 174.700 0.064 0.000 0.982 12 T CA -0.624 61.496 62.100 0.033 0.000 0.978 12 T CB 0.517 69.389 68.868 0.008 0.000 0.930 12 T HN 0.327 nan 8.240 nan 0.000 0.447 13 I N 2.891 123.506 120.570 0.075 0.000 2.353 13 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 13 I C 0.397 176.578 176.117 0.106 0.000 0.992 13 I CA -0.608 60.731 61.300 0.067 0.000 1.268 13 I CB 1.459 39.478 38.000 0.032 0.000 1.387 13 I HN 0.468 nan 8.210 nan 0.000 0.478 14 T N 7.367 121.973 114.554 0.086 0.000 2.758 14 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 14 T C -0.200 174.463 174.700 -0.061 0.000 0.981 14 T CA -0.437 61.682 62.100 0.032 0.000 0.965 14 T CB 0.828 69.755 68.868 0.098 0.000 0.927 14 T HN 0.280 nan 8.240 nan 0.000 0.448 15 L N 2.561 123.699 121.223 -0.142 0.000 2.342 15 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 15 L C 0.308 177.092 176.870 -0.144 0.000 1.008 15 L CA -0.920 53.850 54.840 -0.116 0.000 0.818 15 L CB 2.171 44.169 42.059 -0.102 0.000 1.296 15 L HN 0.586 nan 8.230 nan 0.000 0.427 16 E N 2.690 122.831 120.200 -0.099 0.000 2.109 16 E HA 0.492 4.842 4.350 -0.000 0.000 0.278 16 E C -1.125 175.427 176.600 -0.080 0.000 0.954 16 E CA -0.520 55.824 56.400 -0.093 0.000 0.779 16 E CB 1.388 31.048 29.700 -0.067 0.000 1.093 16 E HN 0.438 nan 8.360 nan 0.000 0.401 17 V N 1.062 120.922 119.914 -0.090 0.000 3.156 17 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 17 V C -0.918 175.137 176.094 -0.065 0.000 1.208 17 V CA -0.894 61.362 62.300 -0.074 0.000 1.063 17 V CB 1.779 33.552 31.823 -0.084 0.000 1.098 17 V HN 0.761 nan 8.190 nan 0.000 0.452 18 E N -0.312 119.857 120.200 -0.053 0.000 2.369 18 E HA 0.569 4.919 4.350 -0.000 0.000 0.270 18 E C -2.678 173.898 176.600 -0.041 0.000 0.909 18 E CA -2.026 54.347 56.400 -0.045 0.000 0.775 18 E CB 2.102 31.782 29.700 -0.034 0.000 1.270 18 E HN 0.325 nan 8.360 nan 0.000 0.445 19 P HA -0.209 nan 4.420 nan 0.000 0.218 19 P C 1.218 178.505 177.300 -0.023 0.000 1.146 19 P CA 1.747 64.828 63.100 -0.032 0.000 0.813 19 P CB 0.081 31.765 31.700 -0.026 0.000 0.778 20 S N -2.634 113.054 115.700 -0.021 0.000 2.561 20 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 20 S C 0.633 175.226 174.600 -0.012 0.000 0.977 20 S CA 0.018 58.209 58.200 -0.016 0.000 0.926 20 S CB -0.918 62.273 63.200 -0.015 0.000 0.769 20 S HN 0.041 nan 8.310 nan 0.000 0.533 21 D N 4.002 124.393 120.400 -0.016 0.000 2.450 21 D HA 0.178 4.818 4.640 -0.000 0.000 0.247 21 D C 0.809 177.111 176.300 0.002 0.000 1.162 21 D CA 0.554 54.547 54.000 -0.012 0.000 0.879 21 D CB 1.057 41.843 40.800 -0.024 0.000 1.163 21 D HN 0.506 nan 8.370 nan 0.000 0.472 22 T N -0.446 114.113 114.554 0.009 0.000 2.766 22 T HA 0.091 4.441 4.350 -0.000 0.000 0.295 22 T C 1.787 176.505 174.700 0.030 0.000 1.024 22 T CA -0.851 61.266 62.100 0.028 0.000 1.018 22 T CB 0.727 69.609 68.868 0.024 0.000 1.002 22 T HN 0.131 nan 8.240 nan 0.000 0.532 23 I N 0.331 120.934 120.570 0.056 0.000 2.361 23 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 23 I C 2.544 178.670 176.117 0.015 0.000 1.133 23 I CA 1.393 62.713 61.300 0.033 0.000 1.413 23 I CB -1.552 36.479 38.000 0.052 0.000 1.073 23 I HN 0.802 nan 8.210 nan 0.000 0.424 24 E N 1.751 121.964 120.200 0.021 0.000 2.077 24 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 24 E C 1.882 178.484 176.600 0.003 0.000 0.989 24 E CA 1.395 57.803 56.400 0.012 0.000 0.800 24 E CB -0.141 29.568 29.700 0.014 0.000 0.746 24 E HN 0.368 nan 8.360 nan 0.000 0.452 25 N N -0.141 118.560 118.700 0.002 0.000 2.104 25 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 25 N C 1.860 177.362 175.510 -0.013 0.000 1.024 25 N CA 1.493 54.539 53.050 -0.006 0.000 0.853 25 N CB -0.494 37.988 38.487 -0.008 0.000 1.008 25 N HN 0.100 nan 8.380 nan 0.000 0.424 26 V N 1.592 121.496 119.914 -0.016 0.000 2.343 26 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 26 V C 2.150 178.233 176.094 -0.019 0.000 1.051 26 V CA 1.518 63.803 62.300 -0.026 0.000 1.036 26 V CB -0.358 31.443 31.823 -0.036 0.000 0.654 26 V HN 0.325 nan 8.190 nan 0.000 0.451 27 K N 0.184 120.577 120.400 -0.011 0.000 2.097 27 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 27 K C 2.283 178.880 176.600 -0.005 0.000 1.050 27 K CA 1.327 57.611 56.287 -0.006 0.000 0.938 27 K CB -0.368 32.132 32.500 -0.001 0.000 0.718 27 K HN 0.475 nan 8.250 nan 0.000 0.442 28 A N 1.901 124.718 122.820 -0.006 0.000 1.933 28 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 28 A C 1.824 179.403 177.584 -0.008 0.000 1.175 28 A CA 1.431 53.465 52.037 -0.006 0.000 0.628 28 A CB -0.221 18.776 19.000 -0.005 0.000 0.814 28 A HN 0.184 nan 8.150 nan 0.000 0.444 29 K N -0.569 119.824 120.400 -0.013 0.000 2.148 29 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 29 K C 1.639 178.231 176.600 -0.013 0.000 1.050 29 K CA 1.181 57.459 56.287 -0.016 0.000 0.942 29 K CB -0.252 32.233 32.500 -0.025 0.000 0.724 29 K HN 0.514 nan 8.250 nan 0.000 0.446 30 I N 1.129 121.692 120.570 -0.011 0.000 2.439 30 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 30 I C 2.730 178.845 176.117 -0.003 0.000 1.139 30 I CA 1.036 62.332 61.300 -0.007 0.000 1.438 30 I CB -0.083 37.914 38.000 -0.005 0.000 1.085 30 I HN 0.259 nan 8.210 nan 0.000 0.427 31 Q N 0.859 120.657 119.800 -0.003 0.000 2.083 31 Q HA -0.219 4.121 4.340 -0.000 0.000 0.198 31 Q C 1.583 177.582 176.000 -0.002 0.000 0.969 31 Q CA 1.587 57.389 55.803 -0.001 0.000 0.838 31 Q CB 0.127 28.865 28.738 -0.001 0.000 0.900 31 Q HN 0.421 nan 8.270 nan 0.000 0.436 32 D N 0.479 120.877 120.400 -0.004 0.000 2.182 32 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 32 D C 1.484 177.782 176.300 -0.003 0.000 0.986 32 D CA 1.220 55.217 54.000 -0.004 0.000 0.847 32 D CB 0.055 40.851 40.800 -0.007 0.000 0.942 32 D HN 0.295 nan 8.370 nan 0.000 0.467 33 K N -0.198 120.200 120.400 -0.003 0.000 2.284 33 K HA 0.034 4.354 4.320 -0.000 0.000 0.198 33 K C 1.250 177.852 176.600 0.002 0.000 1.048 33 K CA 0.575 56.861 56.287 -0.001 0.000 0.987 33 K CB 0.615 33.114 32.500 -0.002 0.000 0.800 33 K HN 0.003 nan 8.250 nan 0.000 0.486 34 E N -1.150 119.052 120.200 0.002 0.000 2.536 34 E HA 0.097 4.447 4.350 -0.000 0.000 0.220 34 E C 0.898 177.501 176.600 0.004 0.000 0.876 34 E CA 0.571 56.973 56.400 0.004 0.000 1.190 34 E CB 1.432 31.135 29.700 0.006 0.000 1.191 34 E HN 0.339 nan 8.360 nan 0.000 0.557 35 G N 2.090 110.892 108.800 0.003 0.000 2.157 35 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 35 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 35 G C 0.270 175.172 174.900 0.003 0.000 0.979 35 G CA 0.258 45.359 45.100 0.003 0.000 0.650 35 G HN 0.225 nan 8.290 nan 0.000 0.529 36 I N 2.400 122.973 120.570 0.004 0.000 2.337 36 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 36 I C -1.829 174.290 176.117 0.004 0.000 1.046 36 I CA -2.266 59.036 61.300 0.005 0.000 1.324 36 I CB 1.166 39.170 38.000 0.006 0.000 1.409 36 I HN -0.138 nan 8.210 nan 0.000 0.494 37 P HA 0.068 nan 4.420 nan 0.000 0.269 37 P C -2.049 175.253 177.300 0.004 0.000 1.209 37 P CA -1.062 62.040 63.100 0.004 0.000 0.776 37 P CB 0.099 31.802 31.700 0.004 0.000 0.876 38 P HA -0.219 nan 4.420 nan 0.000 0.216 38 P C 1.110 178.414 177.300 0.007 0.000 1.150 38 P CA 1.571 64.674 63.100 0.005 0.000 0.843 38 P CB -0.299 31.404 31.700 0.005 0.000 0.787 39 D N -0.370 120.034 120.400 0.007 0.000 2.264 39 D HA -0.198 4.442 4.640 -0.000 0.000 0.208 39 D C 1.456 177.760 176.300 0.008 0.000 0.966 39 D CA 1.070 55.075 54.000 0.007 0.000 0.864 39 D CB -0.608 40.196 40.800 0.007 0.000 0.933 39 D HN 0.284 nan 8.370 nan 0.000 0.499 40 Q N -0.304 119.500 119.800 0.007 0.000 2.425 40 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 40 Q C 0.243 176.249 176.000 0.009 0.000 0.933 40 Q CA 0.151 55.959 55.803 0.008 0.000 0.939 40 Q CB 0.447 29.190 28.738 0.007 0.000 1.044 40 Q HN 0.439 nan 8.270 nan 0.000 0.513 41 Q N 0.970 120.776 119.800 0.009 0.000 2.278 41 Q HA 0.375 4.715 4.340 -0.000 0.000 0.257 41 Q C -0.702 175.305 176.000 0.011 0.000 0.928 41 Q CA -0.301 55.508 55.803 0.011 0.000 0.932 41 Q CB 1.737 30.480 28.738 0.008 0.000 1.221 41 Q HN -0.005 nan 8.270 nan 0.000 0.434 42 R N 3.395 123.903 120.500 0.014 0.000 2.437 42 R HA 0.490 4.830 4.340 -0.000 0.000 0.310 42 R C -1.403 174.908 176.300 0.018 0.000 0.955 42 R CA -0.427 55.681 56.100 0.014 0.000 0.851 42 R CB 0.797 31.106 30.300 0.014 0.000 1.161 42 R HN 0.603 nan 8.270 nan 0.000 0.446 43 L N 6.049 127.277 121.223 0.007 0.000 2.317 43 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 43 L C -0.436 176.438 176.870 0.007 0.000 1.024 43 L CA -0.862 53.982 54.840 0.008 0.000 0.810 43 L CB 1.829 43.876 42.059 -0.022 0.000 1.240 43 L HN 0.580 nan 8.230 nan 0.000 0.427 44 I N 2.588 123.197 120.570 0.063 0.000 2.569 44 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 44 I C -1.329 174.914 176.117 0.210 0.000 1.088 44 I CA -0.507 60.843 61.300 0.084 0.000 1.047 44 I CB 2.476 40.516 38.000 0.066 0.000 1.237 44 I HN 0.351 nan 8.210 nan 0.000 0.421 45 F N 5.266 125.194 119.950 -0.036 0.000 2.574 45 F HA 0.660 5.187 4.527 -0.000 0.000 0.313 45 F C 0.552 176.358 175.800 0.011 0.000 1.130 45 F CA -0.380 57.624 58.000 0.006 0.000 0.936 45 F CB 1.942 40.900 39.000 -0.069 0.000 1.219 45 F HN 0.679 nan 8.300 nan 0.000 0.445 46 A N 3.575 125.977 122.820 -0.697 0.000 2.799 46 A HA 0.105 4.425 4.320 -0.000 0.000 0.287 46 A C 1.671 179.123 177.584 -0.220 0.000 1.484 46 A CA 1.554 53.270 52.037 -0.536 0.000 0.813 46 A CB -2.280 16.348 19.000 -0.620 0.000 1.009 46 A HN 2.763 nan 8.150 nan 0.000 0.545 47 G N -3.707 105.005 108.800 -0.148 0.000 2.166 47 G HA2 0.254 4.214 3.960 -0.000 0.000 0.260 47 G HA3 0.254 4.214 3.960 -0.000 0.000 0.260 47 G C 0.435 175.307 174.900 -0.046 0.000 0.986 47 G CA 1.938 46.984 45.100 -0.092 0.000 0.683 47 G HN 2.534 nan 8.290 nan 0.000 0.527 48 K N 0.247 120.630 120.400 -0.028 0.000 2.182 48 K HA 0.774 5.094 4.320 -0.000 0.000 0.262 48 K C 0.358 176.955 176.600 -0.006 0.000 0.957 48 K CA -0.391 55.902 56.287 0.011 0.000 0.842 48 K CB 0.665 33.207 32.500 0.069 0.000 1.099 48 K HN 0.553 nan 8.250 nan 0.000 0.438 49 Q N 1.128 120.931 119.800 0.005 0.000 2.314 49 Q HA 0.371 4.711 4.340 -0.000 0.000 0.258 49 Q C -0.444 175.532 176.000 -0.039 0.000 0.954 49 Q CA -0.257 55.541 55.803 -0.009 0.000 0.890 49 Q CB 0.671 29.418 28.738 0.014 0.000 1.210 49 Q HN 0.591 nan 8.270 nan 0.000 0.410 50 L N 2.497 123.655 121.223 -0.109 0.000 2.295 50 L HA 0.345 4.685 4.340 -0.000 0.000 0.285 50 L C 0.029 176.905 176.870 0.011 0.000 1.035 50 L CA -0.443 54.265 54.840 -0.219 0.000 0.806 50 L CB 1.076 42.894 42.059 -0.401 0.000 1.214 50 L HN 0.518 nan 8.230 nan 0.000 0.426 51 E N 1.641 121.950 120.200 0.181 0.000 2.227 51 E HA 0.050 4.400 4.350 -0.000 0.000 0.282 51 E C -0.122 176.557 176.600 0.130 0.000 1.015 51 E CA -0.665 55.824 56.400 0.148 0.000 0.823 51 E CB 1.480 31.275 29.700 0.159 0.000 1.081 51 E HN 0.495 nan 8.360 nan 0.000 0.396 52 D N 2.731 123.176 120.400 0.075 0.000 2.191 52 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 52 D C 1.713 178.048 176.300 0.059 0.000 1.007 52 D CA 1.711 55.744 54.000 0.055 0.000 0.865 52 D CB -0.178 40.644 40.800 0.036 0.000 0.929 52 D HN 0.696 nan 8.370 nan 0.000 0.447 53 G N -0.407 108.428 108.800 0.058 0.000 2.880 53 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.209 53 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.209 53 G C 0.670 175.595 174.900 0.041 0.000 1.157 53 G CA -0.238 44.886 45.100 0.040 0.000 0.779 53 G HN 0.062 nan 8.290 nan 0.000 0.539 54 R N 1.260 121.807 120.500 0.079 0.000 2.441 54 R HA 0.304 4.644 4.340 -0.000 0.000 0.284 54 R C 0.546 176.903 176.300 0.094 0.000 1.070 54 R CA -0.064 56.069 56.100 0.054 0.000 1.047 54 R CB 0.623 30.949 30.300 0.043 0.000 1.016 54 R HN 0.247 nan 8.270 nan 0.000 0.477 55 T N -1.376 113.192 114.554 0.023 0.000 2.816 55 T HA 0.209 4.559 4.350 -0.000 0.000 0.282 55 T C 1.843 176.606 174.700 0.104 0.000 0.993 55 T CA -0.764 61.360 62.100 0.040 0.000 0.994 55 T CB 0.676 69.542 68.868 -0.004 0.000 1.025 55 T HN 0.463 nan 8.240 nan 0.000 0.529 56 L N 1.052 122.315 121.223 0.067 0.000 2.017 56 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 56 L C 3.237 180.131 176.870 0.040 0.000 1.073 56 L CA 1.764 56.636 54.840 0.054 0.000 0.745 56 L CB -0.877 41.162 42.059 -0.033 0.000 0.894 56 L HN 0.960 nan 8.230 nan 0.000 0.432 57 S N -1.003 114.700 115.700 0.004 0.000 2.382 57 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 57 S C 1.579 176.169 174.600 -0.016 0.000 1.027 57 S CA 1.254 59.450 58.200 -0.006 0.000 0.991 57 S CB -0.525 62.666 63.200 -0.016 0.000 0.823 57 S HN 0.344 nan 8.310 nan 0.000 0.469 58 D N 1.226 121.588 120.400 -0.063 0.000 2.191 58 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 58 D C 1.129 177.292 176.300 -0.228 0.000 1.003 58 D CA 1.442 55.332 54.000 -0.183 0.000 0.867 58 D CB -0.455 40.159 40.800 -0.310 0.000 0.926 58 D HN 0.680 nan 8.370 nan 0.000 0.450 59 Y N -0.037 120.274 120.300 0.018 0.000 2.461 59 Y HA 0.125 4.675 4.550 -0.000 0.000 0.277 59 Y C 0.771 176.726 175.900 0.092 0.000 1.182 59 Y CA -0.269 57.872 58.100 0.069 0.000 1.276 59 Y CB -0.188 38.314 38.460 0.071 0.000 1.087 59 Y HN -0.072 nan 8.280 nan 0.000 0.519 60 N N 1.482 120.264 118.700 0.137 0.000 2.714 60 N HA -0.242 4.498 4.740 -0.000 0.000 0.252 60 N C -0.748 174.811 175.510 0.082 0.000 1.014 60 N CA 0.144 53.259 53.050 0.108 0.000 0.735 60 N CB -0.944 37.622 38.487 0.132 0.000 0.924 60 N HN 0.361 nan 8.380 nan 0.000 0.540 61 I N 1.916 122.447 120.570 -0.065 0.000 2.337 61 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 61 I C 0.835 176.860 176.117 -0.153 0.000 1.046 61 I CA -0.006 61.104 61.300 -0.317 0.000 1.324 61 I CB 1.132 38.804 38.000 -0.547 0.000 1.409 61 I HN 0.171 nan 8.210 nan 0.000 0.494 62 Q N 5.494 125.237 119.800 -0.095 0.000 2.712 62 Q HA 0.395 4.735 4.340 -0.000 0.000 0.267 62 Q C -0.554 175.415 176.000 -0.052 0.000 1.062 62 Q CA -1.208 54.569 55.803 -0.044 0.000 0.888 62 Q CB 1.316 30.059 28.738 0.008 0.000 1.374 62 Q HN 0.467 nan 8.270 nan 0.000 0.498 63 K N 0.588 120.966 120.400 -0.036 0.000 2.485 63 K HA -0.052 4.268 4.320 -0.000 0.000 0.277 63 K C -0.427 176.165 176.600 -0.015 0.000 0.990 63 K CA 0.242 56.501 56.287 -0.047 0.000 0.994 63 K CB 0.494 32.975 32.500 -0.032 0.000 0.906 63 K HN 0.617 nan 8.250 nan 0.000 0.488 64 E N -0.093 120.077 120.200 -0.050 0.000 3.801 64 E HA -0.162 4.188 4.350 -0.000 0.000 0.319 64 E C -0.970 175.740 176.600 0.183 0.000 0.784 64 E CA 1.323 57.775 56.400 0.086 0.000 1.183 64 E CB -1.465 28.328 29.700 0.155 0.000 1.601 64 E HN 0.708 nan 8.360 nan 0.000 0.441 65 S N -0.025 115.717 115.700 0.070 0.000 2.579 65 S HA 0.371 4.841 4.470 -0.000 0.000 0.275 65 S C 0.261 174.963 174.600 0.169 0.000 1.345 65 S CA 0.295 58.566 58.200 0.119 0.000 1.031 65 S CB 1.268 64.430 63.200 -0.062 0.000 0.892 65 S HN 0.179 nan 8.310 nan 0.000 0.529 66 T N 3.259 117.962 114.554 0.247 0.000 2.786 66 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 66 T C -0.173 174.605 174.700 0.129 0.000 0.992 66 T CA -0.482 61.719 62.100 0.167 0.000 0.954 66 T CB 0.282 69.206 68.868 0.092 0.000 0.934 66 T HN 0.324 nan 8.240 nan 0.000 0.440 67 L N 2.736 123.958 121.223 -0.001 0.000 2.400 67 L HA 0.608 4.948 4.340 -0.000 0.000 0.264 67 L C -0.271 176.469 176.870 -0.217 0.000 1.061 67 L CA -1.107 53.746 54.840 0.022 0.000 0.799 67 L CB 0.865 42.917 42.059 -0.010 0.000 1.240 67 L HN 0.658 nan 8.230 nan 0.000 0.461 68 H N 0.686 119.809 119.070 0.088 0.000 2.547 68 H HA 0.429 4.985 4.556 -0.000 0.000 0.342 68 H C -0.931 174.415 175.328 0.030 0.000 1.048 68 H CA -0.579 55.501 56.048 0.053 0.000 1.204 68 H CB 1.950 31.737 29.762 0.040 0.000 1.493 68 H HN 0.222 nan 8.280 nan 0.000 0.511 69 L N 4.376 125.665 121.223 0.110 0.000 2.275 69 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 69 L C -1.152 175.758 176.870 0.066 0.000 1.046 69 L CA -0.317 54.562 54.840 0.066 0.000 0.805 69 L CB 0.709 42.790 42.059 0.037 0.000 1.193 69 L HN 0.476 nan 8.230 nan 0.000 0.426 70 V N 5.980 125.923 119.914 0.048 0.000 2.823 70 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 70 V C -0.112 175.996 176.094 0.023 0.000 1.072 70 V CA -0.826 61.495 62.300 0.035 0.000 0.937 70 V CB 2.293 34.134 31.823 0.030 0.000 1.013 70 V HN 0.654 nan 8.190 nan 0.000 0.430 71 L N 4.229 125.463 121.223 0.018 0.000 2.367 71 L HA 0.459 4.798 4.340 -0.000 0.000 0.275 71 L C 0.448 177.325 176.870 0.011 0.000 1.129 71 L CA 0.058 54.906 54.840 0.014 0.000 0.839 71 L CB 0.546 42.612 42.059 0.012 0.000 1.133 71 L HN 0.543 nan 8.230 nan 0.000 0.453 72 R N 4.077 124.583 120.500 0.010 0.000 2.229 72 R HA 0.501 4.841 4.340 -0.000 0.000 0.332 72 R C -0.840 175.465 176.300 0.008 0.000 0.989 72 R CA -0.452 55.653 56.100 0.009 0.000 0.842 72 R CB 0.597 30.903 30.300 0.010 0.000 1.119 72 R HN 0.559 nan 8.270 nan 0.000 0.456 73 L N 3.757 124.984 121.223 0.007 0.000 2.416 73 L HA 0.492 4.832 4.340 -0.000 0.000 0.262 73 L C 0.738 177.611 176.870 0.006 0.000 1.093 73 L CA -1.014 53.830 54.840 0.006 0.000 0.801 73 L CB 0.974 43.036 42.059 0.005 0.000 1.191 73 L HN 0.516 nan 8.230 nan 0.000 0.459 74 R N 0.335 120.838 120.500 0.005 0.000 2.641 74 R HA 0.328 4.668 4.340 -0.000 0.000 0.269 74 R C 0.262 176.565 176.300 0.004 0.000 1.074 74 R CA 0.304 56.407 56.100 0.005 0.000 1.133 74 R CB 0.689 30.991 30.300 0.004 0.000 1.029 74 R HN 0.900 nan 8.270 nan 0.000 0.488 75 G N 0.802 109.604 108.800 0.004 0.000 2.825 75 G HA2 0.300 4.260 3.960 -0.000 0.000 0.191 75 G HA3 0.300 4.260 3.960 -0.000 0.000 0.191 75 G C -0.027 174.875 174.900 0.004 0.000 1.708 75 G CA 0.176 45.279 45.100 0.004 0.000 0.813 75 G HN 0.652 nan 8.290 nan 0.000 0.799 76 G N 0.000 108.803 108.800 0.004 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 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925