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 2qnh_1_u DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.302 30.300 0.004 0.000 0.687 9 N N 3.295 121.997 118.700 0.004 0.000 2.283 9 N HA 0.043 4.783 4.740 0.000 0.000 0.236 9 N C -0.250 175.263 175.510 0.006 0.000 1.252 9 N CA 0.688 53.741 53.050 0.005 0.000 0.856 9 N CB 0.612 39.102 38.487 0.004 0.000 1.099 9 N HN 0.201 nan 8.380 nan 0.000 0.444 10 L N 1.397 122.624 121.223 0.007 0.000 4.815 10 L HA -0.078 4.262 4.340 0.000 0.000 0.229 10 L C 0.047 176.923 176.870 0.010 0.000 1.113 10 L CA -0.004 54.841 54.840 0.008 0.000 1.359 10 L CB -0.304 41.759 42.059 0.007 0.000 1.779 10 L HN 0.541 nan 8.230 nan 0.000 0.674 11 S N 0.823 116.529 115.700 0.009 0.000 2.930 11 S HA 0.379 4.849 4.470 0.000 0.000 0.257 11 S C 1.336 175.944 174.600 0.012 0.000 1.208 11 S CA 0.701 58.908 58.200 0.011 0.000 1.233 11 S CB 0.017 63.222 63.200 0.008 0.000 0.900 11 S HN 0.662 nan 8.310 nan 0.000 0.472 12 A N 0.455 123.283 122.820 0.014 0.000 2.167 12 A HA 0.355 4.675 4.320 0.000 0.000 0.208 12 A C 1.569 179.167 177.584 0.023 0.000 1.198 12 A CA -0.132 51.914 52.037 0.016 0.000 0.863 12 A CB -0.253 18.755 19.000 0.012 0.000 0.904 12 A HN 0.587 nan 8.150 nan 0.000 0.484 13 L N -0.538 120.700 121.223 0.025 0.000 2.549 13 L HA -0.050 4.290 4.340 0.000 0.000 0.229 13 L C 2.069 178.968 176.870 0.048 0.000 1.158 13 L CA 1.191 56.053 54.840 0.037 0.000 0.842 13 L CB -0.071 42.007 42.059 0.030 0.000 0.952 13 L HN 0.263 nan 8.230 nan 0.000 0.452 14 K N -0.116 120.304 120.400 0.033 0.000 2.209 14 K HA -0.155 4.165 4.320 0.000 0.000 0.204 14 K C 2.103 178.722 176.600 0.031 0.000 1.048 14 K CA 0.905 57.208 56.287 0.026 0.000 0.940 14 K CB -0.063 32.446 32.500 0.015 0.000 0.729 14 K HN 0.126 nan 8.250 nan 0.000 0.451 15 R N -0.491 120.034 120.500 0.043 0.000 2.097 15 R HA -0.186 4.154 4.340 0.000 0.000 0.236 15 R C 2.120 178.464 176.300 0.073 0.000 1.135 15 R CA 2.132 58.262 56.100 0.050 0.000 0.934 15 R CB -0.947 29.384 30.300 0.053 0.000 0.846 15 R HN 0.453 nan 8.270 nan 0.000 0.431 16 H N 0.288 119.359 119.070 0.003 0.000 2.495 16 H HA 0.103 4.659 4.556 0.000 0.000 0.287 16 H C 0.980 176.310 175.328 0.003 0.000 1.033 16 H CA 0.920 56.970 56.048 0.003 0.000 1.307 16 H CB 0.123 29.886 29.762 0.002 0.000 1.401 16 H HN 0.012 nan 8.280 nan 0.000 0.555 17 R N 0.429 120.936 120.500 0.012 0.000 2.391 17 R HA 0.004 4.344 4.340 0.000 0.000 0.225 17 R C 0.592 176.860 176.300 -0.053 0.000 1.079 17 R CA 0.764 56.846 56.100 -0.031 0.000 1.147 17 R CB 0.084 30.390 30.300 0.011 0.000 1.103 17 R HN 0.687 nan 8.270 nan 0.000 0.499 18 Q N -3.847 115.905 119.800 -0.080 0.000 1.907 18 Q HA 0.213 4.553 4.340 0.000 0.000 0.195 18 Q C 0.811 176.758 176.000 -0.088 0.000 0.742 18 Q CA -0.194 55.571 55.803 -0.064 0.000 0.877 18 Q CB 0.336 29.058 28.738 -0.027 0.000 1.216 18 Q HN -0.059 nan 8.270 nan 0.000 0.417 19 S N 1.525 117.134 115.700 -0.153 0.000 2.377 19 S HA -0.045 4.425 4.470 0.000 0.000 0.223 19 S C 1.699 176.178 174.600 -0.202 0.000 1.030 19 S CA 1.364 59.470 58.200 -0.156 0.000 0.970 19 S CB -0.104 63.011 63.200 -0.141 0.000 0.830 19 S HN 0.342 nan 8.310 nan 0.000 0.473 20 L N 2.810 123.834 121.223 -0.332 0.000 1.955 20 L HA -0.067 4.273 4.340 0.000 0.000 0.213 20 L C 2.312 179.118 176.870 -0.107 0.000 1.072 20 L CA 1.642 56.349 54.840 -0.222 0.000 0.755 20 L CB -1.560 40.366 42.059 -0.222 0.000 0.888 20 L HN 0.173 nan 8.230 nan 0.000 0.432 21 K N 1.183 121.529 120.400 -0.090 0.000 2.209 21 K HA -0.168 4.152 4.320 0.000 0.000 0.204 21 K C 2.119 178.696 176.600 -0.039 0.000 1.048 21 K CA 1.310 57.566 56.287 -0.052 0.000 0.940 21 K CB -0.361 32.114 32.500 -0.042 0.000 0.729 21 K HN 0.371 nan 8.250 nan 0.000 0.451 22 R N 0.870 121.342 120.500 -0.045 0.000 2.094 22 R HA -0.147 4.193 4.340 0.000 0.000 0.239 22 R C 2.726 179.016 176.300 -0.015 0.000 1.137 22 R CA 2.207 58.292 56.100 -0.025 0.000 0.943 22 R CB -0.504 29.783 30.300 -0.022 0.000 0.850 22 R HN 0.358 nan 8.270 nan 0.000 0.433 23 R N 1.068 121.555 120.500 -0.021 0.000 2.096 23 R HA -0.211 4.129 4.340 0.000 0.000 0.240 23 R C 2.163 178.459 176.300 -0.007 0.000 1.139 23 R CA 1.815 57.909 56.100 -0.009 0.000 0.952 23 R CB -0.601 29.692 30.300 -0.012 0.000 0.854 23 R HN 0.180 nan 8.270 nan 0.000 0.436 24 L N 1.121 122.335 121.223 -0.014 0.000 2.081 24 L HA -0.202 4.138 4.340 0.000 0.000 0.212 24 L C 2.817 179.683 176.870 -0.006 0.000 1.080 24 L CA 1.967 56.801 54.840 -0.010 0.000 0.754 24 L CB -0.439 41.612 42.059 -0.015 0.000 0.893 24 L HN 0.197 nan 8.230 nan 0.000 0.433 25 R N -0.248 120.248 120.500 -0.007 0.000 2.052 25 R HA -0.061 4.279 4.340 0.000 0.000 0.226 25 R C 2.069 178.369 176.300 0.001 0.000 1.145 25 R CA 1.505 57.602 56.100 -0.004 0.000 0.952 25 R CB -0.660 29.636 30.300 -0.006 0.000 0.847 25 R HN 0.378 nan 8.270 nan 0.000 0.431 26 N N 0.839 119.543 118.700 0.007 0.000 2.182 26 N HA -0.251 4.489 4.740 0.000 0.000 0.192 26 N C 1.479 176.998 175.510 0.014 0.000 1.007 26 N CA 1.609 54.669 53.050 0.017 0.000 0.873 26 N CB -0.217 38.287 38.487 0.029 0.000 0.998 26 N HN 0.149 nan 8.380 nan 0.000 0.436 27 K N 1.340 121.744 120.400 0.008 0.000 2.062 27 K HA 0.088 4.408 4.320 0.000 0.000 0.205 27 K C 1.914 178.516 176.600 0.003 0.000 1.051 27 K CA 1.126 57.417 56.287 0.006 0.000 0.941 27 K CB -0.515 31.987 32.500 0.003 0.000 0.719 27 K HN 0.078 nan 8.250 nan 0.000 0.440 28 A N 1.851 124.672 122.820 0.000 0.000 1.863 28 A HA -0.290 4.030 4.320 0.000 0.000 0.218 28 A C 1.928 179.512 177.584 -0.001 0.000 1.233 28 A CA 2.549 54.585 52.037 -0.002 0.000 0.655 28 A CB -0.775 18.223 19.000 -0.004 0.000 0.839 28 A HN 0.319 nan 8.150 nan 0.000 0.454 29 K N 0.039 120.438 120.400 -0.002 0.000 2.063 29 K HA -0.166 4.154 4.320 0.000 0.000 0.208 29 K C 1.893 178.494 176.600 0.001 0.000 1.048 29 K CA 1.815 58.100 56.287 -0.003 0.000 0.928 29 K CB -0.538 31.957 32.500 -0.008 0.000 0.713 29 K HN 0.627 nan 8.250 nan 0.000 0.442 30 K N 1.038 121.441 120.400 0.005 0.000 2.034 30 K HA -0.163 4.157 4.320 0.000 0.000 0.214 30 K C 2.389 178.992 176.600 0.006 0.000 1.051 30 K CA 2.200 58.493 56.287 0.009 0.000 0.931 30 K CB -0.338 32.169 32.500 0.012 0.000 0.715 30 K HN 0.292 nan 8.250 nan 0.000 0.446 31 S N 0.518 116.220 115.700 0.004 0.000 2.423 31 S HA -0.027 4.443 4.470 0.000 0.000 0.231 31 S C 2.182 176.783 174.600 0.001 0.000 1.014 31 S CA 0.778 58.980 58.200 0.003 0.000 0.965 31 S CB -0.107 63.094 63.200 0.002 0.000 0.785 31 S HN 0.314 nan 8.310 nan 0.000 0.495 32 A N 2.626 125.446 122.820 0.000 0.000 1.929 32 A HA 0.154 4.474 4.320 0.000 0.000 0.216 32 A C 2.285 179.868 177.584 -0.000 0.000 1.176 32 A CA 1.258 53.294 52.037 -0.001 0.000 0.628 32 A CB -0.785 18.213 19.000 -0.003 0.000 0.816 32 A HN 0.798 nan 8.150 nan 0.000 0.444 33 I N -1.371 119.200 120.570 0.001 0.000 2.296 33 I HA -0.137 4.033 4.170 0.000 0.000 0.242 33 I C 2.184 178.303 176.117 0.003 0.000 1.087 33 I CA 1.708 63.009 61.300 0.001 0.000 1.393 33 I CB -0.652 37.349 38.000 0.002 0.000 1.093 33 I HN 0.321 nan 8.210 nan 0.000 0.421 34 K N 1.375 121.777 120.400 0.004 0.000 2.211 34 K HA -0.103 4.217 4.320 0.000 0.000 0.204 34 K C 1.739 178.341 176.600 0.003 0.000 1.047 34 K CA 2.024 58.313 56.287 0.005 0.000 0.935 34 K CB -0.837 31.666 32.500 0.006 0.000 0.728 34 K HN 0.312 nan 8.250 nan 0.000 0.452 35 T N 1.495 116.051 114.554 0.002 0.000 2.770 35 T HA 0.017 4.367 4.350 0.000 0.000 0.263 35 T C 1.366 176.067 174.700 0.001 0.000 1.039 35 T CA 0.677 62.778 62.100 0.002 0.000 1.142 35 T CB 0.021 68.889 68.868 0.001 0.000 0.868 35 T HN 0.080 nan 8.240 nan 0.000 0.435 36 L N 1.585 122.808 121.223 0.001 0.000 2.627 36 L HA 0.238 4.578 4.340 0.000 0.000 0.233 36 L C 2.277 179.148 176.870 0.001 0.000 1.144 36 L CA 0.713 55.554 54.840 0.001 0.000 0.892 36 L CB -1.226 40.833 42.059 -0.000 0.000 1.039 36 L HN 0.255 nan 8.230 nan 0.000 0.442 37 S N -0.046 115.655 115.700 0.002 0.000 2.356 37 S HA -0.098 4.372 4.470 0.000 0.000 0.219 37 S C 1.913 176.514 174.600 0.002 0.000 1.036 37 S CA 0.782 58.984 58.200 0.002 0.000 0.965 37 S CB 0.325 63.527 63.200 0.004 0.000 0.864 37 S HN 0.207 nan 8.310 nan 0.000 0.471 38 K N 1.667 122.068 120.400 0.002 0.000 2.097 38 K HA 0.067 4.387 4.320 0.000 0.000 0.206 38 K C 2.217 178.817 176.600 0.001 0.000 1.049 38 K CA 1.064 57.352 56.287 0.002 0.000 0.933 38 K CB -0.071 32.431 32.500 0.002 0.000 0.717 38 K HN 0.168 nan 8.250 nan 0.000 0.442 39 K N 0.347 120.748 120.400 0.001 0.000 1.985 39 K HA -0.024 4.296 4.320 0.000 0.000 0.210 39 K C 2.156 178.757 176.600 0.001 0.000 1.047 39 K CA 1.422 57.710 56.287 0.001 0.000 0.932 39 K CB -0.734 31.767 32.500 0.000 0.000 0.716 39 K HN 0.154 nan 8.250 nan 0.000 0.439 40 A N 1.596 124.417 122.820 0.001 0.000 1.873 40 A HA -0.243 4.077 4.320 0.000 0.000 0.219 40 A C 2.532 180.116 177.584 0.001 0.000 1.269 40 A CA 2.902 54.940 52.037 0.001 0.000 0.671 40 A CB -1.223 17.777 19.000 0.001 0.000 0.842 40 A HN 0.074 nan 8.150 nan 0.000 0.460 41 V N -0.126 119.789 119.914 0.001 0.000 2.220 41 V HA -0.394 3.726 4.120 0.000 0.000 0.242 41 V C 2.526 178.621 176.094 0.001 0.000 1.041 41 V CA 2.565 64.865 62.300 0.001 0.000 0.990 41 V CB -1.278 30.546 31.823 0.002 0.000 0.634 41 V HN 0.825 nan 8.190 nan 0.000 0.452 42 Q N -0.413 119.387 119.800 0.001 0.000 2.191 42 Q HA -0.351 3.989 4.340 0.000 0.000 0.220 42 Q C 1.999 177.999 176.000 0.001 0.000 1.076 42 Q CA 3.421 59.224 55.803 0.001 0.000 0.945 42 Q CB -0.523 28.216 28.738 0.001 0.000 1.081 42 Q HN 0.642 nan 8.270 nan 0.000 0.460 43 L N -0.049 121.175 121.223 0.001 0.000 1.934 43 L HA -0.282 4.058 4.340 0.000 0.000 0.227 43 L C 2.650 179.521 176.870 0.001 0.000 1.084 43 L CA 1.573 56.413 54.840 0.001 0.000 0.790 43 L CB -1.257 40.803 42.059 0.000 0.000 0.896 43 L HN 0.516 nan 8.230 nan 0.000 0.437 44 A N -0.547 122.273 122.820 0.001 0.000 1.954 44 A HA -0.385 3.935 4.320 0.000 0.000 0.222 44 A C 2.256 179.840 177.584 0.001 0.000 1.199 44 A CA 2.626 54.664 52.037 0.001 0.000 0.657 44 A CB -0.986 18.015 19.000 0.001 0.000 0.823 44 A HN 0.650 nan 8.150 nan 0.000 0.463 45 Q N -0.475 119.326 119.800 0.001 0.000 1.900 45 Q HA -0.278 4.062 4.340 0.000 0.000 0.219 45 Q C 2.048 178.048 176.000 0.001 0.000 1.012 45 Q CA 2.377 58.181 55.803 0.001 0.000 0.876 45 Q CB -0.286 28.452 28.738 0.001 0.000 0.952 45 Q HN 0.796 nan 8.270 nan 0.000 0.419 46 E N -1.237 118.964 120.200 0.001 0.000 2.007 46 E HA -0.120 4.230 4.350 0.000 0.000 0.194 46 E C 1.576 178.177 176.600 0.001 0.000 0.999 46 E CA 1.059 57.459 56.400 0.001 0.000 0.811 46 E CB -0.108 29.592 29.700 0.001 0.000 0.762 46 E HN 0.598 nan 8.360 nan 0.000 0.450 47 G N 0.007 108.807 108.800 0.000 0.000 2.892 47 G HA2 0.005 3.965 3.960 0.000 0.000 0.184 47 G HA3 0.005 3.965 3.960 0.000 0.000 0.184 47 G C -0.527 174.373 174.900 0.000 0.000 1.238 47 G CA -0.556 44.544 45.100 0.000 0.000 0.722 47 G HN -0.036 nan 8.290 nan 0.000 0.777 48 K N 1.886 122.287 120.400 0.000 0.000 4.678 48 K HA -0.082 4.238 4.320 0.000 0.000 0.256 48 K C 1.410 178.010 176.600 0.000 0.000 0.721 48 K CA 0.121 56.408 56.287 0.000 0.000 0.722 48 K CB -0.147 32.353 32.500 0.000 0.000 2.169 48 K HN 0.399 nan 8.250 nan 0.000 0.381 49 A N 2.122 124.943 122.820 0.000 0.000 1.855 49 A HA -0.168 4.152 4.320 0.000 0.000 0.213 49 A C 2.130 179.714 177.584 0.000 0.000 1.195 49 A CA 1.224 53.262 52.037 0.000 0.000 0.610 49 A CB -0.206 18.794 19.000 0.000 0.000 0.837 49 A HN 0.737 nan 8.150 nan 0.000 0.444 50 E N 0.494 120.694 120.200 -0.000 0.000 2.097 50 E HA -0.265 4.085 4.350 0.000 0.000 0.196 50 E C 1.895 178.495 176.600 -0.000 0.000 1.000 50 E CA 1.656 58.055 56.400 -0.000 0.000 0.804 50 E CB -0.174 29.526 29.700 -0.000 0.000 0.740 50 E HN 0.821 nan 8.360 nan 0.000 0.454 51 E N -0.168 120.032 120.200 -0.000 0.000 2.285 51 E HA -0.082 4.268 4.350 0.000 0.000 0.194 51 E C 1.946 178.546 176.600 -0.000 0.000 0.997 51 E CA 0.680 57.080 56.400 -0.000 0.000 0.845 51 E CB -0.045 29.655 29.700 -0.000 0.000 0.782 51 E HN 0.275 nan 8.360 nan 0.000 0.491 52 A N 2.344 125.164 122.820 0.000 0.000 1.873 52 A HA -0.102 4.218 4.320 0.000 0.000 0.215 52 A C 2.247 179.831 177.584 0.000 0.000 1.186 52 A CA 0.904 52.941 52.037 0.000 0.000 0.616 52 A CB -0.501 18.499 19.000 0.000 0.000 0.823 52 A HN 0.280 nan 8.150 nan 0.000 0.442 53 L N -0.036 121.187 121.223 0.000 0.000 2.072 53 L HA -0.121 4.219 4.340 0.000 0.000 0.205 53 L C 2.360 179.230 176.870 -0.000 0.000 1.079 53 L CA 2.502 57.342 54.840 -0.000 0.000 0.752 53 L CB -0.912 41.147 42.059 -0.000 0.000 0.906 53 L HN 0.612 nan 8.230 nan 0.000 0.436 54 K N 0.085 120.484 120.400 -0.001 0.000 2.001 54 K HA -0.261 4.059 4.320 0.000 0.000 0.214 54 K C 2.013 178.612 176.600 -0.001 0.000 1.050 54 K CA 2.093 58.379 56.287 -0.001 0.000 0.934 54 K CB -0.387 32.113 32.500 -0.001 0.000 0.718 54 K HN 0.177 nan 8.250 nan 0.000 0.443 55 I N 0.987 121.556 120.570 -0.001 0.000 2.850 55 I HA -0.155 4.015 4.170 0.000 0.000 0.266 55 I C 1.742 177.859 176.117 -0.001 0.000 1.257 55 I CA 1.022 62.322 61.300 -0.001 0.000 1.465 55 I CB -0.060 37.940 38.000 -0.000 0.000 1.091 55 I HN 0.403 nan 8.210 nan 0.000 0.467 56 M N -0.564 119.036 119.600 -0.000 0.000 2.486 56 M HA 0.063 4.543 4.480 0.000 0.000 0.264 56 M C 2.096 178.396 176.300 -0.001 0.000 1.125 56 M CA 1.093 56.393 55.300 -0.000 0.000 1.144 56 M CB -0.461 32.139 32.600 0.000 0.000 1.353 56 M HN 0.187 nan 8.290 nan 0.000 0.466 57 R N -0.167 120.332 120.500 -0.001 0.000 2.072 57 R HA -0.053 4.287 4.340 0.000 0.000 0.221 57 R C 2.061 178.360 176.300 -0.002 0.000 1.166 57 R CA 0.916 57.015 56.100 -0.002 0.000 0.917 57 R CB -0.492 29.807 30.300 -0.002 0.000 0.815 57 R HN 0.066 nan 8.270 nan 0.000 0.444 58 K N 0.879 121.277 120.400 -0.003 0.000 2.228 58 K HA -0.169 4.151 4.320 0.000 0.000 0.205 58 K C 1.925 178.522 176.600 -0.004 0.000 1.045 58 K CA 1.378 57.663 56.287 -0.003 0.000 0.931 58 K CB -0.346 32.152 32.500 -0.003 0.000 0.727 58 K HN 0.253 nan 8.250 nan 0.000 0.458 59 A N 1.726 124.544 122.820 -0.003 0.000 1.842 59 A HA -0.230 4.090 4.320 0.000 0.000 0.217 59 A C 1.963 179.545 177.584 -0.003 0.000 1.206 59 A CA 1.807 53.843 52.037 -0.002 0.000 0.630 59 A CB -0.567 18.433 19.000 -0.001 0.000 0.839 59 A HN 0.292 nan 8.150 nan 0.000 0.447 60 E N -0.140 120.059 120.200 -0.003 0.000 2.149 60 E HA -0.274 4.076 4.350 0.000 0.000 0.215 60 E C 2.342 178.939 176.600 -0.005 0.000 1.055 60 E CA 1.594 57.992 56.400 -0.003 0.000 0.870 60 E CB -0.846 28.852 29.700 -0.002 0.000 0.764 60 E HN 0.571 nan 8.360 nan 0.000 0.463 61 S N 0.496 116.192 115.700 -0.006 0.000 2.398 61 S HA -0.207 4.263 4.470 0.000 0.000 0.220 61 S C 2.225 176.818 174.600 -0.011 0.000 1.038 61 S CA 2.176 60.371 58.200 -0.009 0.000 1.080 61 S CB -0.443 62.752 63.200 -0.008 0.000 1.039 61 S HN 0.247 nan 8.310 nan 0.000 0.419 62 L N 1.113 122.330 121.223 -0.009 0.000 2.089 62 L HA -0.066 4.274 4.340 0.000 0.000 0.213 62 L C 2.218 179.081 176.870 -0.011 0.000 1.079 62 L CA 1.855 56.688 54.840 -0.011 0.000 0.758 62 L CB -1.164 40.890 42.059 -0.007 0.000 0.891 62 L HN 0.404 nan 8.230 nan 0.000 0.433 63 I N 0.068 120.633 120.570 -0.008 0.000 2.110 63 I HA -0.226 3.944 4.170 0.000 0.000 0.236 63 I C 2.447 178.557 176.117 -0.012 0.000 1.068 63 I CA 1.633 62.930 61.300 -0.006 0.000 1.333 63 I CB -0.726 37.273 38.000 -0.001 0.000 1.054 63 I HN 0.302 nan 8.210 nan 0.000 0.402 64 D N 1.045 121.438 120.400 -0.012 0.000 2.158 64 D HA -0.182 4.458 4.640 0.000 0.000 0.197 64 D C 1.793 178.072 176.300 -0.034 0.000 0.995 64 D CA 1.253 55.242 54.000 -0.018 0.000 0.846 64 D CB -0.121 40.671 40.800 -0.013 0.000 0.941 64 D HN 0.166 nan 8.370 nan 0.000 0.456 65 K N 0.216 120.596 120.400 -0.033 0.000 2.522 65 K HA 0.141 4.461 4.320 0.000 0.000 0.194 65 K C 1.066 177.633 176.600 -0.055 0.000 1.026 65 K CA -0.083 56.178 56.287 -0.044 0.000 1.119 65 K CB 0.692 33.173 32.500 -0.032 0.000 0.856 65 K HN 0.047 nan 8.250 nan 0.000 0.513 66 A N -0.163 122.626 122.820 -0.052 0.000 2.013 66 A HA 0.219 4.539 4.320 0.000 0.000 0.204 66 A C 2.025 179.557 177.584 -0.087 0.000 1.262 66 A CA 0.712 52.718 52.037 -0.051 0.000 0.800 66 A CB 0.004 18.992 19.000 -0.020 0.000 0.909 66 A HN 0.166 nan 8.150 nan 0.000 0.472 67 A N -0.225 122.547 122.820 -0.081 0.000 2.172 67 A HA -0.005 4.315 4.320 0.000 0.000 0.216 67 A C 1.687 179.027 177.584 -0.407 0.000 1.154 67 A CA 1.716 53.687 52.037 -0.110 0.000 0.701 67 A CB -0.338 18.662 19.000 0.000 0.000 0.789 67 A HN 0.263 nan 8.150 nan 0.000 0.465 68 K N 0.816 121.038 120.400 -0.297 0.000 2.589 68 K HA 0.175 4.495 4.320 0.000 0.000 0.204 68 K C 1.105 177.480 176.600 -0.374 0.000 1.029 68 K CA 0.470 56.578 56.287 -0.299 0.000 1.177 68 K CB -0.826 31.590 32.500 -0.141 0.000 0.902 68 K HN 0.365 nan 8.250 nan 0.000 0.501 69 G N -0.905 107.527 108.800 -0.614 0.000 2.935 69 G HA2 0.055 4.015 3.960 0.000 0.000 0.157 69 G HA3 0.055 4.015 3.960 0.000 0.000 0.157 69 G C 0.675 175.501 174.900 -0.123 0.000 1.712 69 G CA 0.514 45.428 45.100 -0.311 0.000 1.071 69 G HN 0.386 nan 8.290 nan 0.000 0.539 70 S N -2.744 113.103 115.700 0.246 0.000 3.984 70 S HA 0.017 4.487 4.470 0.000 0.000 0.221 70 S C 2.160 176.904 174.600 0.239 0.000 1.149 70 S CA 1.388 59.786 58.200 0.331 0.000 0.950 70 S CB -0.660 62.616 63.200 0.127 0.000 1.216 70 S HN 0.916 nan 8.310 nan 0.000 0.547 71 T N 4.306 118.958 114.554 0.164 0.000 2.082 71 T HA -0.284 4.066 4.350 0.000 0.000 0.180 71 T C 1.601 176.248 174.700 -0.088 0.000 1.782 71 T CA 2.623 64.753 62.100 0.050 0.000 1.083 71 T CB -1.405 67.507 68.868 0.072 0.000 0.848 71 T HN 0.755 nan 8.240 nan 0.000 0.395 72 L N -1.146 119.989 121.223 -0.148 0.000 3.414 72 L HA 0.498 4.838 4.340 0.000 0.000 0.172 72 L C 0.476 176.993 176.870 -0.588 0.000 1.268 72 L CA -0.200 54.479 54.840 -0.268 0.000 0.871 72 L CB -1.392 40.608 42.059 -0.099 0.000 1.470 72 L HN 0.821 nan 8.230 nan 0.000 0.600 73 H N 0.466 119.538 119.070 0.003 0.000 3.164 73 H HA -0.131 4.425 4.556 0.000 0.000 0.256 73 H C -0.294 175.035 175.328 0.002 0.000 0.679 73 H CA 0.694 56.743 56.048 0.002 0.000 0.790 73 H CB -1.013 28.750 29.762 0.001 0.000 1.369 73 H HN 0.628 nan 8.280 nan 0.000 0.275 74 K N 1.585 122.058 120.400 0.121 0.000 2.639 74 K HA 0.106 4.426 4.320 0.000 0.000 0.155 74 K C 0.152 176.785 176.600 0.055 0.000 2.086 74 K CA 0.229 56.566 56.287 0.083 0.000 1.353 74 K CB 0.216 32.725 32.500 0.015 0.000 2.331 74 K HN 0.674 nan 8.250 nan 0.000 0.554 75 N N 0.670 119.393 118.700 0.038 0.000 2.365 75 N HA 0.193 4.933 4.740 0.000 0.000 0.257 75 N C 0.534 176.058 175.510 0.023 0.000 1.287 75 N CA 0.453 53.518 53.050 0.026 0.000 0.882 75 N CB 1.643 40.139 38.487 0.015 0.000 1.250 75 N HN 0.111 nan 8.380 nan 0.000 0.507 76 A N 1.144 123.982 122.820 0.029 0.000 1.933 76 A HA 0.004 4.324 4.320 0.000 0.000 0.218 76 A C 2.364 179.958 177.584 0.016 0.000 1.175 76 A CA 1.752 53.803 52.037 0.023 0.000 0.628 76 A CB -0.323 18.693 19.000 0.026 0.000 0.814 76 A HN 0.332 nan 8.150 nan 0.000 0.444 77 A N 0.218 123.048 122.820 0.017 0.000 1.842 77 A HA 0.037 4.357 4.320 0.000 0.000 0.217 77 A C 2.583 180.173 177.584 0.010 0.000 1.206 77 A CA 2.862 54.906 52.037 0.012 0.000 0.630 77 A CB -1.507 17.500 19.000 0.012 0.000 0.839 77 A HN 1.373 nan 8.150 nan 0.000 0.447 78 A N -0.778 122.049 122.820 0.011 0.000 1.969 78 A HA -0.343 3.977 4.320 0.000 0.000 0.223 78 A C 2.185 179.773 177.584 0.007 0.000 1.218 78 A CA 2.757 54.799 52.037 0.008 0.000 0.667 78 A CB -0.576 18.429 19.000 0.009 0.000 0.826 78 A HN 0.569 nan 8.150 nan 0.000 0.472 79 R N -1.002 119.503 120.500 0.008 0.000 2.092 79 R HA 0.004 4.344 4.340 0.000 0.000 0.226 79 R C 1.831 178.135 176.300 0.006 0.000 1.140 79 R CA 1.485 57.589 56.100 0.007 0.000 0.910 79 R CB -0.242 30.063 30.300 0.008 0.000 0.822 79 R HN 0.334 nan 8.270 nan 0.000 0.433 80 R N 1.071 121.575 120.500 0.007 0.000 2.340 80 R HA 0.031 4.371 4.340 0.000 0.000 0.215 80 R C 0.653 176.955 176.300 0.005 0.000 1.017 80 R CA 0.453 56.556 56.100 0.005 0.000 1.111 80 R CB 0.044 30.348 30.300 0.005 0.000 1.049 80 R HN 0.171 nan 8.270 nan 0.000 0.490 81 K N -0.365 120.038 120.400 0.005 0.000 2.629 81 K HA 0.215 4.535 4.320 0.000 0.000 0.239 81 K C 1.831 178.433 176.600 0.004 0.000 1.102 81 K CA 0.168 56.457 56.287 0.004 0.000 1.019 81 K CB -0.664 31.839 32.500 0.005 0.000 1.481 81 K HN -0.179 nan 8.250 nan 0.000 0.455 82 S N 1.872 117.574 115.700 0.004 0.000 2.441 82 S HA -0.175 4.295 4.470 0.000 0.000 0.242 82 S C 1.864 176.466 174.600 0.003 0.000 1.018 82 S CA 1.595 59.797 58.200 0.003 0.000 0.988 82 S CB -0.130 63.072 63.200 0.004 0.000 0.778 82 S HN 0.245 nan 8.310 nan 0.000 0.498 83 R N -0.311 120.191 120.500 0.004 0.000 2.098 83 R HA 0.363 4.703 4.340 0.000 0.000 0.203 83 R C 2.317 178.619 176.300 0.003 0.000 1.166 83 R CA 0.213 56.315 56.100 0.003 0.000 1.090 83 R CB -0.525 29.777 30.300 0.004 0.000 0.992 83 R HN 0.228 nan 8.270 nan 0.000 0.477 84 L N 0.892 122.117 121.223 0.003 0.000 2.072 84 L HA -0.021 4.319 4.340 0.000 0.000 0.205 84 L C 2.374 179.246 176.870 0.002 0.000 1.079 84 L CA 1.248 56.090 54.840 0.003 0.000 0.752 84 L CB -0.009 42.051 42.059 0.003 0.000 0.906 84 L HN 0.247 nan 8.230 nan 0.000 0.436 85 M N -0.787 118.815 119.600 0.003 0.000 2.175 85 M HA -0.232 4.248 4.480 0.000 0.000 0.264 85 M C 2.316 178.617 176.300 0.002 0.000 1.063 85 M CA 1.607 56.908 55.300 0.002 0.000 1.119 85 M CB 0.042 32.643 32.600 0.002 0.000 1.377 85 M HN 0.142 nan 8.290 nan 0.000 0.415 86 R N -0.109 120.393 120.500 0.002 0.000 2.048 86 R HA -0.008 4.332 4.340 0.000 0.000 0.224 86 R C 2.151 178.452 176.300 0.002 0.000 1.163 86 R CA 1.453 57.554 56.100 0.002 0.000 0.956 86 R CB -0.072 30.229 30.300 0.002 0.000 0.849 86 R HN 0.205 nan 8.270 nan 0.000 0.435 87 K N -0.100 120.302 120.400 0.002 0.000 1.987 87 K HA -0.193 4.127 4.320 0.000 0.000 0.216 87 K C 2.008 178.609 176.600 0.001 0.000 1.051 87 K CA 2.027 58.315 56.287 0.002 0.000 0.942 87 K CB -0.562 31.939 32.500 0.002 0.000 0.722 87 K HN 0.002 nan 8.250 nan 0.000 0.444 88 V N 2.164 122.079 119.914 0.002 0.000 2.250 88 V HA -0.361 3.759 4.120 0.000 0.000 0.253 88 V C 2.545 178.640 176.094 0.001 0.000 1.065 88 V CA 2.493 64.793 62.300 0.001 0.000 1.039 88 V CB -0.691 31.132 31.823 0.001 0.000 0.647 88 V HN 0.458 nan 8.190 nan 0.000 0.446 89 R N 0.259 120.760 120.500 0.001 0.000 2.120 89 R HA -0.237 4.103 4.340 0.000 0.000 0.234 89 R C 2.225 178.525 176.300 0.001 0.000 1.123 89 R CA 2.102 58.203 56.100 0.001 0.000 0.975 89 R CB -0.610 29.691 30.300 0.001 0.000 0.866 89 R HN 0.650 nan 8.270 nan 0.000 0.446 90 Q N 1.369 121.170 119.800 0.001 0.000 2.049 90 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 90 Q C 2.252 178.252 176.000 0.001 0.000 0.971 90 Q CA 1.329 57.133 55.803 0.001 0.000 0.833 90 Q CB -0.042 28.696 28.738 0.001 0.000 0.896 90 Q HN 0.503 nan 8.270 nan 0.000 0.434 91 L N 0.749 121.973 121.223 0.001 0.000 2.129 91 L HA -0.240 4.100 4.340 0.000 0.000 0.212 91 L C 2.374 179.245 176.870 0.001 0.000 1.087 91 L CA 0.915 55.756 54.840 0.001 0.000 0.757 91 L CB -0.538 41.522 42.059 0.001 0.000 0.896 91 L HN 0.284 nan 8.230 nan 0.000 0.434 92 L N -0.987 120.236 121.223 0.001 0.000 1.993 92 L HA -0.117 4.223 4.340 0.000 0.000 0.206 92 L C 2.302 179.172 176.870 0.001 0.000 1.074 92 L CA 0.821 55.662 54.840 0.001 0.000 0.746 92 L CB -0.739 41.320 42.059 0.001 0.000 0.896 92 L HN 0.196 nan 8.230 nan 0.000 0.435 93 E N 0.727 120.927 120.200 0.001 0.000 1.916 93 E HA -0.306 4.044 4.350 0.000 0.000 0.229 93 E C 1.209 177.809 176.600 0.001 0.000 0.921 93 E CA 1.441 57.841 56.400 0.001 0.000 0.879 93 E CB -0.182 29.519 29.700 0.001 0.000 0.807 93 E HN 0.418 nan 8.360 nan 0.000 0.586 94 A N -0.307 122.514 122.820 0.001 0.000 2.916 94 A HA 0.438 4.758 4.320 0.000 0.000 0.254 94 A C 0.104 177.688 177.584 0.001 0.000 1.544 94 A CA 0.830 52.867 52.037 0.001 0.000 1.224 94 A CB -0.557 18.444 19.000 0.001 0.000 1.012 94 A HN 0.418 nan 8.150 nan 0.000 0.636 95 A N -0.657 122.163 122.820 0.001 0.000 2.686 95 A HA 0.594 4.914 4.320 0.000 0.000 0.178 95 A C 1.539 179.123 177.584 0.000 0.000 1.076 95 A CA 0.450 52.487 52.037 0.001 0.000 1.681 95 A CB -0.788 18.212 19.000 0.001 0.000 2.250 95 A HN 0.917 nan 8.150 nan 0.000 0.846 96 G N 0.177 108.977 108.800 0.000 0.000 2.740 96 G HA2 0.500 4.460 3.960 0.000 0.000 0.208 96 G HA3 0.500 4.460 3.960 0.000 0.000 0.208 96 G C 0.784 175.684 174.900 0.000 0.000 1.148 96 G CA 1.511 46.611 45.100 0.000 0.000 0.795 96 G HN 2.374 nan 8.290 nan 0.000 0.526 97 A N -1.131 121.689 122.820 0.000 0.000 2.435 97 A HA 0.013 4.333 4.320 0.000 0.000 0.686 97 A C -0.845 176.739 177.584 0.000 0.000 0.138 97 A CA 0.118 52.155 52.037 0.000 0.000 0.024 97 A CB -0.926 18.074 19.000 0.000 0.000 3.974 97 A HN 0.152 nan 8.150 nan 0.000 0.548 98 P HA 0.073 nan 4.420 nan 0.000 0.202 98 P C 1.554 178.854 177.300 0.000 0.000 1.171 98 P CA 1.981 65.081 63.100 0.000 0.000 0.925 98 P CB -0.144 31.556 31.700 0.000 0.000 0.760 99 L N -3.880 117.344 121.223 0.000 0.000 5.756 99 L HA -0.185 4.155 4.340 0.000 0.000 0.053 99 L C 0.765 177.635 176.870 0.000 0.000 3.175 99 L CA 0.192 55.032 54.840 0.000 0.000 1.258 99 L CB -2.293 39.766 42.059 0.000 0.000 3.132 99 L HN -0.012 nan 8.230 nan 0.000 1.086 100 I N 2.070 122.640 120.570 0.000 0.000 3.163 100 I HA 0.001 4.171 4.170 0.000 0.000 0.332 100 I C 1.119 177.236 176.117 0.000 0.000 1.205 100 I CA 1.993 63.294 61.300 0.000 0.000 1.473 100 I CB -0.321 37.679 38.000 0.000 0.000 1.300 100 I HN 0.610 nan 8.210 nan 0.000 0.532 101 G N 4.720 113.520 108.800 0.000 0.000 4.632 101 G HA2 0.478 4.438 3.960 0.000 0.000 0.244 101 G HA3 0.478 4.438 3.960 0.000 0.000 0.244 101 G C 0.430 175.330 174.900 0.000 0.000 1.070 101 G CA 0.242 45.343 45.100 0.000 0.000 0.791 101 G HN 0.858 nan 8.290 nan 0.000 0.544 102 G N 0.225 109.025 108.800 0.000 0.000 2.766 102 G HA2 0.354 4.314 3.960 0.000 0.000 0.201 102 G HA3 0.354 4.314 3.960 0.000 0.000 0.201 102 G C 1.284 176.184 174.900 -0.000 0.000 1.177 102 G CA 0.662 45.762 45.100 -0.000 0.000 0.773 102 G HN 0.663 nan 8.290 nan 0.000 0.648 103 G N 0.591 109.391 108.800 -0.000 0.000 3.318 103 G HA2 0.395 4.355 3.960 0.000 0.000 0.230 103 G HA3 0.395 4.355 3.960 0.000 0.000 0.230 103 G C 0.708 175.608 174.900 0.000 0.000 1.317 103 G CA 0.275 45.375 45.100 0.000 0.000 1.197 103 G HN 0.355 nan 8.290 nan 0.000 0.514 104 L N -1.441 119.782 121.223 0.000 0.000 3.776 104 L HA 0.553 4.893 4.340 0.000 0.000 0.190 104 L C 0.419 177.289 176.870 0.001 0.000 1.238 104 L CA -0.265 54.575 54.840 0.001 0.000 1.153 104 L CB 0.264 42.323 42.059 0.001 0.000 1.662 104 L HN -0.051 nan 8.230 nan 0.000 0.759 105 S N -0.725 114.976 115.700 0.001 0.000 2.570 105 S HA 0.694 5.164 4.470 0.000 0.000 0.286 105 S C -0.889 173.711 174.600 0.001 0.000 1.143 105 S CA -0.497 57.704 58.200 0.001 0.000 0.921 105 S CB 2.000 65.200 63.200 0.001 0.000 1.108 105 S HN 0.437 nan 8.310 nan 0.000 0.456 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486