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 1lnx_1_G DATA FIRST_RESID 8 DATA SEQUENCE CFATLGATLQ DSIGKQVLVK LRDSHEIRGI LRSFDQHVNL LLEDAEEIID DATA SEQUENCE GNVYKRGTMV VRGENVLFIS PVP 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 8 C HA 0.000 nan 4.460 nan 0.000 0.000 8 C C 0.000 175.016 174.990 0.043 0.000 0.000 8 C CA 0.000 58.954 59.018 -0.107 0.000 0.000 8 C CB 0.000 27.750 27.740 0.016 0.000 0.000 9 F N -1.094 118.857 119.950 0.002 0.000 2.678 9 F HA 0.871 5.398 4.527 0.000 0.000 0.308 9 F C -0.018 175.783 175.800 0.001 0.000 1.118 9 F CA -0.752 57.250 58.000 0.003 0.000 0.959 9 F CB 0.191 39.194 39.000 0.004 0.000 1.305 9 F HN 0.256 nan 8.300 nan 0.000 0.443 10 A N 0.849 123.808 122.820 0.232 0.000 2.477 10 A HA 0.467 4.787 4.320 -0.000 0.000 0.246 10 A C 0.874 178.586 177.584 0.213 0.000 1.078 10 A CA 0.338 52.455 52.037 0.133 0.000 0.770 10 A CB -0.103 18.957 19.000 0.100 0.000 1.011 10 A HN 1.206 nan 8.150 nan 0.000 0.494 11 T N 0.692 115.308 114.554 0.103 0.000 3.134 11 T HA 0.225 4.575 4.350 -0.000 0.000 0.260 11 T C 1.042 175.782 174.700 0.067 0.000 1.027 11 T CA 0.005 62.178 62.100 0.123 0.000 0.913 11 T CB -0.367 68.528 68.868 0.044 0.000 1.046 11 T HN 0.304 nan 8.240 nan 0.000 0.553 12 L N 1.805 123.055 121.223 0.045 0.000 2.046 12 L HA 0.203 4.543 4.340 -0.000 0.000 0.208 12 L C 2.840 179.694 176.870 -0.027 0.000 1.077 12 L CA 2.006 56.846 54.840 0.000 0.000 0.747 12 L CB -1.057 41.002 42.059 -0.001 0.000 0.896 12 L HN 0.494 nan 8.230 nan 0.000 0.432 13 G N -1.073 107.735 108.800 0.013 0.000 2.418 13 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 13 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 13 G C 1.733 176.646 174.900 0.023 0.000 1.158 13 G CA 0.808 45.916 45.100 0.013 0.000 0.771 13 G HN 0.486 nan 8.290 nan 0.000 0.545 14 A N 0.296 123.154 122.820 0.062 0.000 1.933 14 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 14 A C 2.531 180.131 177.584 0.027 0.000 1.175 14 A CA 2.441 54.522 52.037 0.073 0.000 0.628 14 A CB -0.914 18.158 19.000 0.120 0.000 0.814 14 A HN 0.304 nan 8.150 nan 0.000 0.444 15 T N 0.661 115.209 114.554 -0.010 0.000 2.674 15 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 15 T C 1.820 176.465 174.700 -0.092 0.000 1.039 15 T CA 1.538 63.615 62.100 -0.039 0.000 1.150 15 T CB -0.439 68.401 68.868 -0.047 0.000 0.864 15 T HN 0.382 nan 8.240 nan 0.000 0.427 16 L N 0.722 121.815 121.223 -0.215 0.000 2.079 16 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 16 L C 2.923 179.654 176.870 -0.231 0.000 1.081 16 L CA 1.422 56.005 54.840 -0.428 0.000 0.752 16 L CB -0.652 40.781 42.059 -1.044 0.000 0.896 16 L HN 0.340 nan 8.230 nan 0.000 0.433 17 Q N -0.153 119.638 119.800 -0.015 0.000 2.096 17 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 17 Q C 1.627 177.702 176.000 0.125 0.000 0.982 17 Q CA 1.607 57.549 55.803 0.232 0.000 0.850 17 Q CB -0.059 28.804 28.738 0.208 0.000 0.901 17 Q HN 0.479 nan 8.270 nan 0.000 0.422 18 D N -0.536 119.898 120.400 0.056 0.000 2.348 18 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 18 D C 1.116 177.435 176.300 0.033 0.000 0.970 18 D CA 0.635 54.660 54.000 0.042 0.000 0.889 18 D CB 0.124 40.939 40.800 0.025 0.000 0.912 18 D HN 0.046 nan 8.370 nan 0.000 0.524 19 S N 0.026 115.740 115.700 0.023 0.000 2.556 19 S HA 0.098 4.568 4.470 -0.000 0.000 0.216 19 S C 0.927 175.560 174.600 0.055 0.000 0.970 19 S CA -0.408 57.805 58.200 0.021 0.000 0.912 19 S CB 0.773 63.964 63.200 -0.015 0.000 0.790 19 S HN 0.146 nan 8.310 nan 0.000 0.504 20 I N 2.405 123.032 120.570 0.096 0.000 2.741 20 I HA 0.073 4.243 4.170 -0.000 0.000 0.288 20 I C 1.626 177.785 176.117 0.070 0.000 1.192 20 I CA 1.171 62.539 61.300 0.114 0.000 1.426 20 I CB -0.595 37.485 38.000 0.135 0.000 1.367 20 I HN 0.468 nan 8.210 nan 0.000 0.563 21 G N 5.977 114.814 108.800 0.060 0.000 2.199 21 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 21 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 21 G C 0.466 175.388 174.900 0.037 0.000 0.982 21 G CA -0.168 44.958 45.100 0.043 0.000 0.632 21 G HN 0.555 nan 8.290 nan 0.000 0.529 22 K N 0.203 120.626 120.400 0.038 0.000 2.106 22 K HA 0.533 4.853 4.320 -0.000 0.000 0.246 22 K C 0.179 176.799 176.600 0.033 0.000 0.987 22 K CA -0.737 55.569 56.287 0.031 0.000 0.904 22 K CB 0.983 33.499 32.500 0.026 0.000 1.071 22 K HN 0.101 nan 8.250 nan 0.000 0.453 23 Q N 2.090 121.908 119.800 0.029 0.000 2.288 23 Q HA 0.238 4.578 4.340 -0.000 0.000 0.254 23 Q C -0.860 175.161 176.000 0.035 0.000 0.932 23 Q CA -0.277 55.544 55.803 0.031 0.000 0.902 23 Q CB 1.356 30.110 28.738 0.027 0.000 1.203 23 Q HN 0.517 nan 8.270 nan 0.000 0.415 24 V N 1.415 121.355 119.914 0.042 0.000 3.040 24 V HA 0.640 4.760 4.120 -0.000 0.000 0.312 24 V C -1.126 175.009 176.094 0.068 0.000 1.115 24 V CA -1.264 61.068 62.300 0.053 0.000 0.998 24 V CB 1.876 33.728 31.823 0.049 0.000 1.042 24 V HN 0.646 nan 8.190 nan 0.000 0.433 25 L N 3.418 124.704 121.223 0.105 0.000 2.296 25 L HA 0.844 5.184 4.340 -0.000 0.000 0.286 25 L C -0.691 176.261 176.870 0.137 0.000 1.023 25 L CA -0.053 54.865 54.840 0.131 0.000 0.812 25 L CB 1.493 43.669 42.059 0.195 0.000 1.223 25 L HN 0.657 nan 8.230 nan 0.000 0.421 26 V N 5.224 125.151 119.914 0.023 0.000 2.487 26 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 26 V C -0.190 175.759 176.094 -0.242 0.000 1.028 26 V CA -0.794 61.451 62.300 -0.092 0.000 0.860 26 V CB 1.598 33.398 31.823 -0.039 0.000 0.991 26 V HN 0.701 nan 8.190 nan 0.000 0.427 27 K N 4.656 124.709 120.400 -0.578 0.000 2.207 27 K HA 0.796 5.116 4.320 -0.000 0.000 0.255 27 K C -1.233 175.163 176.600 -0.340 0.000 0.941 27 K CA -0.614 55.361 56.287 -0.520 0.000 0.825 27 K CB 2.182 34.165 32.500 -0.862 0.000 1.119 27 K HN 0.493 nan 8.250 nan 0.000 0.430 28 L N 1.557 122.695 121.223 -0.141 0.000 2.256 28 L HA 0.566 4.906 4.340 -0.000 0.000 0.261 28 L C 0.347 177.219 176.870 0.004 0.000 1.022 28 L CA -1.495 53.312 54.840 -0.054 0.000 0.828 28 L CB 1.030 43.087 42.059 -0.003 0.000 1.374 28 L HN 0.394 nan 8.230 nan 0.000 0.436 29 R N 0.684 121.196 120.500 0.021 0.000 2.811 29 R HA 0.009 4.349 4.340 -0.000 0.000 0.265 29 R C -0.361 176.014 176.300 0.125 0.000 1.026 29 R CA 0.213 56.339 56.100 0.044 0.000 1.142 29 R CB -0.275 30.044 30.300 0.031 0.000 1.027 29 R HN 0.705 nan 8.270 nan 0.000 0.465 30 D N -0.258 120.191 120.400 0.082 0.000 2.945 30 D HA -0.166 4.474 4.640 -0.000 0.000 0.225 30 D C -0.674 175.593 176.300 -0.055 0.000 1.158 30 D CA 1.292 55.335 54.000 0.072 0.000 0.805 30 D CB -1.329 39.577 40.800 0.177 0.000 1.098 30 D HN 0.583 nan 8.370 nan 0.000 0.426 31 S N -1.337 114.328 115.700 -0.059 0.000 3.748 31 S HA -0.241 4.229 4.470 -0.000 0.000 0.329 31 S C 0.167 174.614 174.600 -0.254 0.000 1.104 31 S CA 0.570 58.689 58.200 -0.135 0.000 0.954 31 S CB -1.190 61.925 63.200 -0.142 0.000 0.910 31 S HN 0.559 nan 8.310 nan 0.000 0.494 32 H N 1.345 120.390 119.070 -0.042 0.000 2.487 32 H HA 0.547 5.103 4.556 -0.000 0.000 0.333 32 H C 0.419 175.710 175.328 -0.061 0.000 1.114 32 H CA -0.078 55.947 56.048 -0.037 0.000 1.310 32 H CB 1.132 30.872 29.762 -0.038 0.000 1.462 32 H HN 0.554 nan 8.280 nan 0.000 0.516 33 E N 3.687 123.915 120.200 0.046 0.000 2.241 33 E HA 0.408 4.758 4.350 -0.000 0.000 0.263 33 E C -1.367 175.257 176.600 0.040 0.000 0.882 33 E CA -0.480 55.925 56.400 0.009 0.000 0.769 33 E CB 1.113 30.815 29.700 0.003 0.000 1.185 33 E HN 0.481 nan 8.360 nan 0.000 0.415 34 I N 3.491 124.074 120.570 0.022 0.000 2.608 34 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 34 I C -0.308 175.829 176.117 0.033 0.000 1.049 34 I CA -0.830 60.491 61.300 0.035 0.000 1.063 34 I CB 2.111 40.128 38.000 0.028 0.000 1.248 34 I HN 0.398 nan 8.210 nan 0.000 0.424 35 R N 3.098 123.623 120.500 0.040 0.000 2.686 35 R HA 0.855 5.195 4.340 -0.000 0.000 0.286 35 R C -0.629 175.694 176.300 0.038 0.000 0.969 35 R CA -0.915 55.209 56.100 0.041 0.000 0.898 35 R CB 2.447 32.771 30.300 0.039 0.000 1.183 35 R HN 0.882 nan 8.270 nan 0.000 0.456 36 G N 1.741 110.563 108.800 0.038 0.000 2.451 36 G HA2 0.295 4.255 3.960 -0.000 0.000 0.292 36 G HA3 0.295 4.255 3.960 -0.000 0.000 0.292 36 G C -1.261 173.661 174.900 0.037 0.000 1.427 36 G CA -0.892 44.229 45.100 0.036 0.000 0.792 36 G HN 0.389 nan 8.290 nan 0.000 0.498 37 I N 0.957 121.548 120.570 0.036 0.000 2.396 37 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 37 I C 0.153 176.299 176.117 0.047 0.000 1.056 37 I CA -0.504 60.819 61.300 0.038 0.000 1.365 37 I CB 1.382 39.402 38.000 0.033 0.000 1.407 37 I HN 0.336 nan 8.210 nan 0.000 0.509 38 L N 8.586 129.843 121.223 0.056 0.000 2.433 38 L HA 0.138 4.478 4.340 -0.000 0.000 0.275 38 L C 1.057 177.980 176.870 0.088 0.000 1.128 38 L CA 0.697 55.585 54.840 0.079 0.000 0.875 38 L CB -0.023 42.087 42.059 0.085 0.000 1.171 38 L HN 0.514 nan 8.230 nan 0.000 0.463 39 R N 2.142 122.693 120.500 0.086 0.000 2.250 39 R HA 0.347 4.687 4.340 -0.000 0.000 0.194 39 R C 0.113 176.454 176.300 0.069 0.000 0.927 39 R CA 0.267 56.408 56.100 0.068 0.000 1.052 39 R CB 0.270 30.595 30.300 0.042 0.000 1.055 39 R HN 0.664 nan 8.270 nan 0.000 0.537 40 S N -0.515 115.243 115.700 0.097 0.000 2.587 40 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 40 S C -1.848 172.830 174.600 0.131 0.000 1.154 40 S CA -0.787 57.433 58.200 0.033 0.000 0.824 40 S CB 1.027 64.205 63.200 -0.036 0.000 1.118 40 S HN 0.129 nan 8.310 nan 0.000 0.462 41 F N 0.697 120.651 119.950 0.006 0.000 2.741 41 F HA 0.800 5.327 4.527 0.000 0.000 0.311 41 F C -1.326 174.473 175.800 -0.001 0.000 1.149 41 F CA -0.915 57.089 58.000 0.007 0.000 0.930 41 F CB 0.458 39.464 39.000 0.009 0.000 1.312 41 F HN 0.590 nan 8.300 nan 0.000 0.450 42 D N -0.383 120.107 120.400 0.148 0.000 2.585 42 D HA 0.225 4.865 4.640 -0.000 0.000 0.254 42 D C 0.517 176.908 176.300 0.153 0.000 1.067 42 D CA -0.329 53.694 54.000 0.039 0.000 1.090 42 D CB 0.771 41.580 40.800 0.016 0.000 1.408 42 D HN 0.770 nan 8.370 nan 0.000 0.554 43 Q N -1.126 118.640 119.800 -0.056 0.000 2.364 43 Q HA -0.168 4.172 4.340 -0.000 0.000 0.209 43 Q C 0.419 176.262 176.000 -0.262 0.000 0.977 43 Q CA 1.131 56.840 55.803 -0.158 0.000 0.885 43 Q CB -0.442 28.118 28.738 -0.298 0.000 0.941 43 Q HN 0.480 nan 8.270 nan 0.000 0.464 44 H N 0.244 119.367 119.070 0.088 0.000 2.524 44 H HA 0.197 4.753 4.556 -0.000 0.000 0.280 44 H C 0.615 175.983 175.328 0.067 0.000 1.018 44 H CA 0.347 56.432 56.048 0.063 0.000 1.165 44 H CB 0.658 30.446 29.762 0.043 0.000 1.411 44 H HN 0.088 nan 8.280 nan 0.000 0.569 45 V N 0.229 120.230 119.914 0.146 0.000 3.444 45 V HA -0.300 3.820 4.120 -0.000 0.000 0.197 45 V C 0.454 176.623 176.094 0.126 0.000 0.437 45 V CA 0.718 63.090 62.300 0.121 0.000 1.061 45 V CB -2.102 29.764 31.823 0.071 0.000 1.198 45 V HN 0.545 nan 8.190 nan 0.000 1.198 46 N N 0.996 119.785 118.700 0.149 0.000 2.479 46 N HA 0.608 5.348 4.740 -0.000 0.000 0.257 46 N C -0.236 175.351 175.510 0.130 0.000 1.232 46 N CA 0.231 53.348 53.050 0.113 0.000 0.920 46 N CB 1.286 39.836 38.487 0.105 0.000 1.105 46 N HN 0.543 nan 8.380 nan 0.000 0.444 47 L N 1.233 122.514 121.223 0.096 0.000 2.388 47 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 47 L C -0.759 176.157 176.870 0.075 0.000 0.998 47 L CA -1.065 53.841 54.840 0.110 0.000 0.817 47 L CB 1.999 44.111 42.059 0.088 0.000 1.338 47 L HN 0.226 nan 8.230 nan 0.000 0.414 48 L N 3.220 124.492 121.223 0.081 0.000 2.319 48 L HA 0.619 4.958 4.340 -0.000 0.000 0.281 48 L C -1.141 175.763 176.870 0.056 0.000 1.005 48 L CA 0.053 54.924 54.840 0.052 0.000 0.828 48 L CB 1.124 43.206 42.059 0.038 0.000 1.227 48 L HN 0.423 nan 8.230 nan 0.000 0.415 49 L N 4.065 125.314 121.223 0.043 0.000 2.330 49 L HA 0.651 4.991 4.340 -0.000 0.000 0.271 49 L C -0.216 176.674 176.870 0.033 0.000 1.013 49 L CA -0.722 54.142 54.840 0.041 0.000 0.816 49 L CB 2.023 44.104 42.059 0.037 0.000 1.287 49 L HN 0.568 nan 8.230 nan 0.000 0.435 50 E N 0.337 120.556 120.200 0.032 0.000 2.312 50 E HA 0.217 4.567 4.350 -0.000 0.000 0.267 50 E C -1.174 175.442 176.600 0.027 0.000 0.894 50 E CA -0.752 55.664 56.400 0.027 0.000 0.773 50 E CB 1.641 31.355 29.700 0.025 0.000 1.241 50 E HN 0.543 nan 8.360 nan 0.000 0.432 51 D N 0.078 120.493 120.400 0.025 0.000 2.751 51 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 51 D C -0.543 175.774 176.300 0.029 0.000 1.149 51 D CA 1.080 55.095 54.000 0.025 0.000 0.682 51 D CB -1.310 39.504 40.800 0.023 0.000 1.068 51 D HN 0.467 nan 8.370 nan 0.000 0.429 52 A N 0.705 123.544 122.820 0.032 0.000 2.304 52 A HA 0.569 4.889 4.320 -0.000 0.000 0.271 52 A C 0.681 178.292 177.584 0.044 0.000 1.091 52 A CA -0.171 51.888 52.037 0.036 0.000 0.812 52 A CB 0.905 19.925 19.000 0.034 0.000 1.056 52 A HN 0.268 nan 8.150 nan 0.000 0.489 53 E N 0.704 120.934 120.200 0.050 0.000 2.366 53 E HA 0.503 4.853 4.350 -0.000 0.000 0.278 53 E C -1.513 175.135 176.600 0.080 0.000 0.923 53 E CA -0.798 55.642 56.400 0.067 0.000 0.761 53 E CB 1.377 31.106 29.700 0.049 0.000 1.231 53 E HN 0.614 nan 8.360 nan 0.000 0.443 54 E N 1.573 121.850 120.200 0.127 0.000 2.231 54 E HA 0.421 4.771 4.350 -0.000 0.000 0.277 54 E C -0.749 175.933 176.600 0.136 0.000 0.999 54 E CA -0.856 55.634 56.400 0.148 0.000 0.827 54 E CB 1.651 31.478 29.700 0.211 0.000 1.101 54 E HN 0.337 nan 8.360 nan 0.000 0.393 55 I N 3.533 124.160 120.570 0.094 0.000 2.390 55 I HA 0.278 4.448 4.170 -0.000 0.000 0.283 55 I C -0.607 175.546 176.117 0.060 0.000 1.016 55 I CA 0.017 61.346 61.300 0.048 0.000 1.151 55 I CB 0.762 38.777 38.000 0.025 0.000 1.293 55 I HN 0.346 nan 8.210 nan 0.000 0.458 56 I N 5.748 126.364 120.570 0.076 0.000 2.466 56 I HA 0.293 4.463 4.170 -0.000 0.000 0.279 56 I C -0.611 175.534 176.117 0.047 0.000 1.033 56 I CA -0.512 60.839 61.300 0.085 0.000 1.123 56 I CB 1.137 39.259 38.000 0.203 0.000 1.237 56 I HN 0.526 nan 8.210 nan 0.000 0.460 57 D N 5.182 125.590 120.400 0.014 0.000 2.723 57 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 57 D C 1.166 177.462 176.300 -0.008 0.000 1.138 57 D CA 1.579 55.582 54.000 0.004 0.000 0.676 57 D CB -0.955 39.853 40.800 0.014 0.000 1.069 57 D HN 1.126 nan 8.370 nan 0.000 0.430 58 G N -0.854 107.935 108.800 -0.019 0.000 2.253 58 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.251 58 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.251 58 G C 0.290 175.142 174.900 -0.080 0.000 0.998 58 G CA 0.268 45.346 45.100 -0.038 0.000 0.621 58 G HN 0.481 nan 8.290 nan 0.000 0.524 59 N N 0.032 118.665 118.700 -0.110 0.000 2.513 59 N HA 0.485 5.225 4.740 -0.000 0.000 0.274 59 N C -0.453 174.859 175.510 -0.331 0.000 1.189 59 N CA 0.288 53.170 53.050 -0.281 0.000 0.975 59 N CB 2.024 40.263 38.487 -0.413 0.000 1.157 59 N HN 0.138 nan 8.380 nan 0.000 0.465 60 V N 2.584 122.229 119.914 -0.448 0.000 2.443 60 V HA 0.298 4.418 4.120 -0.000 0.000 0.293 60 V C -1.289 174.565 176.094 -0.399 0.000 1.021 60 V CA -0.679 61.450 62.300 -0.284 0.000 0.848 60 V CB 0.524 32.265 31.823 -0.138 0.000 0.998 60 V HN 0.514 nan 8.190 nan 0.000 0.424 61 Y N 3.242 123.550 120.300 0.014 0.000 2.334 61 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 61 Y C 0.684 176.592 175.900 0.014 0.000 0.960 61 Y CA -0.835 57.273 58.100 0.013 0.000 1.164 61 Y CB 1.502 39.972 38.460 0.016 0.000 1.155 61 Y HN 0.425 nan 8.280 nan 0.000 0.478 62 K N 3.642 124.122 120.400 0.132 0.000 2.322 62 K HA 0.226 4.546 4.320 -0.000 0.000 0.283 62 K C 0.352 177.004 176.600 0.087 0.000 1.042 62 K CA -0.364 55.974 56.287 0.085 0.000 0.958 62 K CB 1.164 33.696 32.500 0.053 0.000 0.984 62 K HN 0.687 nan 8.250 nan 0.000 0.473 63 R N 1.401 121.941 120.500 0.067 0.000 2.342 63 R HA 0.144 4.484 4.340 -0.000 0.000 0.204 63 R C 1.229 177.549 176.300 0.033 0.000 0.882 63 R CA 0.693 56.823 56.100 0.049 0.000 1.041 63 R CB 0.181 30.508 30.300 0.044 0.000 1.188 63 R HN 1.034 nan 8.270 nan 0.000 0.598 64 G N 0.651 109.471 108.800 0.033 0.000 2.650 64 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 64 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 64 G C -0.319 174.594 174.900 0.023 0.000 1.263 64 G CA 0.118 45.233 45.100 0.025 0.000 0.960 64 G HN 0.214 nan 8.290 nan 0.000 0.548 65 T N 2.064 116.629 114.554 0.018 0.000 2.832 65 T HA 0.557 4.907 4.350 -0.000 0.000 0.296 65 T C 0.238 174.946 174.700 0.014 0.000 0.968 65 T CA 0.973 63.083 62.100 0.016 0.000 1.107 65 T CB 0.933 69.808 68.868 0.013 0.000 0.916 65 T HN 0.678 nan 8.240 nan 0.000 0.517 66 M N 3.799 123.409 119.600 0.016 0.000 2.324 66 M HA 0.481 4.961 4.480 -0.000 0.000 0.288 66 M C -1.812 174.496 176.300 0.013 0.000 1.097 66 M CA -0.771 54.536 55.300 0.012 0.000 0.928 66 M CB 1.585 34.193 32.600 0.013 0.000 1.648 66 M HN 0.296 nan 8.290 nan 0.000 0.460 67 V N 5.442 125.360 119.914 0.007 0.000 2.370 67 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 67 V C -0.532 175.564 176.094 0.003 0.000 1.029 67 V CA -0.518 61.788 62.300 0.010 0.000 0.870 67 V CB 1.513 33.340 31.823 0.006 0.000 0.984 67 V HN 0.664 nan 8.190 nan 0.000 0.451 68 V N 6.294 126.215 119.914 0.012 0.000 2.417 68 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 68 V C 0.348 176.448 176.094 0.011 0.000 1.024 68 V CA -0.936 61.365 62.300 0.001 0.000 0.861 68 V CB 1.675 33.500 31.823 0.004 0.000 0.985 68 V HN 0.774 nan 8.190 nan 0.000 0.436 69 R N 2.892 123.390 120.500 -0.004 0.000 2.347 69 R HA 0.247 4.587 4.340 -0.000 0.000 0.304 69 R C 1.502 177.812 176.300 0.015 0.000 1.072 69 R CA 0.340 56.443 56.100 0.006 0.000 0.980 69 R CB 0.874 31.168 30.300 -0.011 0.000 0.986 69 R HN 0.973 nan 8.270 nan 0.000 0.448 70 G N 2.339 111.165 108.800 0.044 0.000 2.432 70 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 70 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 70 G C 1.147 176.070 174.900 0.038 0.000 1.135 70 G CA 0.647 45.780 45.100 0.055 0.000 0.767 70 G HN 0.803 nan 8.290 nan 0.000 0.550 71 E N 0.715 120.931 120.200 0.026 0.000 2.171 71 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 71 E C 1.700 178.303 176.600 0.005 0.000 0.997 71 E CA 1.462 57.869 56.400 0.013 0.000 0.810 71 E CB -0.231 29.466 29.700 -0.004 0.000 0.738 71 E HN 0.609 nan 8.360 nan 0.000 0.467 72 N N -0.574 118.123 118.700 -0.005 0.000 2.236 72 N HA 0.097 4.837 4.740 -0.000 0.000 0.196 72 N C -0.970 174.528 175.510 -0.020 0.000 1.114 72 N CA -0.332 52.711 53.050 -0.012 0.000 0.859 72 N CB 1.274 39.745 38.487 -0.026 0.000 0.982 72 N HN -0.095 nan 8.380 nan 0.000 0.493 73 V N 1.673 121.578 119.914 -0.015 0.000 2.572 73 V HA 0.038 4.158 4.120 -0.000 0.000 0.291 73 V C 1.270 177.345 176.094 -0.032 0.000 1.039 73 V CA 0.195 62.474 62.300 -0.034 0.000 1.055 73 V CB 1.249 33.065 31.823 -0.012 0.000 0.969 73 V HN 0.278 nan 8.190 nan 0.000 0.482 74 L N 4.654 125.822 121.223 -0.091 0.000 2.189 74 L HA 0.302 4.642 4.340 -0.000 0.000 0.199 74 L C 0.355 177.259 176.870 0.056 0.000 1.074 74 L CA 0.937 55.746 54.840 -0.051 0.000 0.783 74 L CB 0.088 42.067 42.059 -0.133 0.000 0.955 74 L HN 0.738 nan 8.230 nan 0.000 0.460 75 F N -1.663 118.294 119.950 0.011 0.000 2.713 75 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 75 F C -1.342 174.457 175.800 -0.002 0.000 1.141 75 F CA -1.830 56.170 58.000 0.001 0.000 0.939 75 F CB 0.935 39.935 39.000 -0.001 0.000 1.325 75 F HN -0.274 nan 8.300 nan 0.000 0.453 76 I N 1.927 122.734 120.570 0.395 0.000 2.499 76 I HA 0.495 4.665 4.170 -0.000 0.000 0.288 76 I C -0.911 175.354 176.117 0.245 0.000 1.048 76 I CA -0.711 60.739 61.300 0.251 0.000 1.062 76 I CB 2.106 40.153 38.000 0.078 0.000 1.238 76 I HN 0.728 nan 8.210 nan 0.000 0.426 77 S N 7.905 123.748 115.700 0.239 0.000 2.774 77 S HA 0.512 4.982 4.470 -0.000 0.000 0.297 77 S C -2.624 172.013 174.600 0.062 0.000 1.143 77 S CA -1.485 56.772 58.200 0.094 0.000 1.090 77 S CB 1.137 64.355 63.200 0.029 0.000 1.019 77 S HN 0.260 nan 8.310 nan 0.000 0.482 78 P HA 0.049 nan 4.420 nan 0.000 0.265 78 P C -0.387 176.924 177.300 0.019 0.000 1.193 78 P CA -0.147 62.966 63.100 0.021 0.000 0.765 78 P CB 0.417 32.121 31.700 0.006 0.000 0.823 79 V N 6.263 126.193 119.914 0.026 0.000 2.508 79 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 79 V C -1.206 174.895 176.094 0.011 0.000 1.041 79 V CA -0.834 61.479 62.300 0.022 0.000 1.016 79 V CB -0.539 31.300 31.823 0.028 0.000 0.984 79 V HN 0.613 nan 8.190 nan 0.000 0.478 80 P HA 0.000 nan 4.420 nan 0.000 0.216 80 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 80 P CB 0.000 31.697 31.700 -0.006 0.000 0.726