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 2f4v_1_T 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 0.000 176.304 176.300 0.006 0.000 0.893 8 R CA 0.000 56.103 56.100 0.006 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 1.890 120.595 118.700 0.008 0.000 2.372 9 N HA -0.149 4.591 4.740 0.000 0.000 0.282 9 N C -1.494 174.022 175.510 0.009 0.000 1.425 9 N CA 0.403 53.459 53.050 0.009 0.000 0.663 9 N CB -0.036 38.455 38.487 0.008 0.000 0.903 9 N HN 0.438 nan 8.380 nan 0.000 0.495 10 L N 2.037 123.266 121.223 0.011 0.000 2.433 10 L HA 0.209 4.549 4.340 0.000 0.000 0.256 10 L C 1.287 178.165 176.870 0.014 0.000 1.063 10 L CA -0.048 54.798 54.840 0.011 0.000 0.922 10 L CB 1.142 43.207 42.059 0.010 0.000 1.238 10 L HN 0.456 nan 8.230 nan 0.000 0.466 11 S N 1.775 117.482 115.700 0.012 0.000 2.584 11 S HA -0.022 4.448 4.470 0.000 0.000 0.240 11 S C 1.616 176.225 174.600 0.015 0.000 0.975 11 S CA 1.124 59.332 58.200 0.013 0.000 0.949 11 S CB 0.158 63.364 63.200 0.009 0.000 0.761 11 S HN 0.728 nan 8.310 nan 0.000 0.536 12 A N 0.707 123.537 122.820 0.016 0.000 2.303 12 A HA 0.310 4.630 4.320 0.000 0.000 0.217 12 A C 1.713 179.314 177.584 0.029 0.000 1.205 12 A CA -0.066 51.983 52.037 0.019 0.000 0.875 12 A CB -0.346 18.663 19.000 0.015 0.000 0.910 12 A HN 0.496 nan 8.150 nan 0.000 0.501 13 L N 0.830 122.072 121.223 0.032 0.000 2.239 13 L HA -0.473 3.867 4.340 0.000 0.000 0.242 13 L C 2.102 179.015 176.870 0.073 0.000 1.130 13 L CA 3.513 58.385 54.840 0.053 0.000 0.852 13 L CB -1.129 40.958 42.059 0.048 0.000 0.959 13 L HN 0.593 nan 8.230 nan 0.000 0.447 14 K N -0.772 119.656 120.400 0.048 0.000 2.728 14 K HA -0.366 3.954 4.320 0.000 0.000 0.202 14 K C 2.023 178.651 176.600 0.046 0.000 0.892 14 K CA 3.006 59.313 56.287 0.033 0.000 0.885 14 K CB -0.577 31.936 32.500 0.020 0.000 1.360 14 K HN 0.505 nan 8.250 nan 0.000 0.539 15 R N -0.169 120.364 120.500 0.054 0.000 2.140 15 R HA -0.222 4.118 4.340 0.000 0.000 0.250 15 R C 2.363 178.729 176.300 0.109 0.000 1.150 15 R CA 2.159 58.296 56.100 0.062 0.000 0.966 15 R CB -0.966 29.364 30.300 0.051 0.000 0.869 15 R HN 0.685 nan 8.270 nan 0.000 0.445 16 H N 0.482 119.553 119.070 0.002 0.000 2.251 16 H HA -0.129 4.427 4.556 0.000 0.000 0.294 16 H C 2.224 177.553 175.328 0.001 0.000 1.078 16 H CA 1.789 57.838 56.048 0.002 0.000 1.246 16 H CB 0.127 29.890 29.762 0.001 0.000 1.358 16 H HN 0.104 nan 8.280 nan 0.000 0.488 17 R N 0.119 120.574 120.500 -0.075 0.000 2.159 17 R HA -0.273 4.067 4.340 0.000 0.000 0.249 17 R C 2.681 178.934 176.300 -0.078 0.000 1.136 17 R CA 2.401 58.415 56.100 -0.145 0.000 0.951 17 R CB -0.355 29.902 30.300 -0.071 0.000 0.876 17 R HN 0.564 nan 8.270 nan 0.000 0.440 18 Q N -0.377 119.414 119.800 -0.016 0.000 2.030 18 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 18 Q C 2.341 178.346 176.000 0.009 0.000 0.986 18 Q CA 2.241 58.044 55.803 -0.001 0.000 0.843 18 Q CB -0.132 28.615 28.738 0.015 0.000 0.904 18 Q HN 0.387 nan 8.270 nan 0.000 0.420 19 S N 0.358 116.084 115.700 0.044 0.000 2.351 19 S HA -0.202 4.268 4.470 0.000 0.000 0.220 19 S C 1.963 176.590 174.600 0.045 0.000 1.035 19 S CA 1.173 59.412 58.200 0.064 0.000 1.031 19 S CB -0.654 62.619 63.200 0.121 0.000 0.928 19 S HN 0.399 nan 8.310 nan 0.000 0.433 20 L N 1.359 122.602 121.223 0.032 0.000 2.034 20 L HA -0.229 4.111 4.340 0.000 0.000 0.217 20 L C 2.872 179.733 176.870 -0.015 0.000 1.077 20 L CA 2.023 56.857 54.840 -0.009 0.000 0.769 20 L CB -0.529 41.458 42.059 -0.120 0.000 0.890 20 L HN 0.413 nan 8.230 nan 0.000 0.435 21 K N -0.591 119.795 120.400 -0.023 0.000 2.097 21 K HA -0.145 4.175 4.320 0.000 0.000 0.205 21 K C 2.180 178.775 176.600 -0.007 0.000 1.050 21 K CA 1.060 57.335 56.287 -0.019 0.000 0.938 21 K CB -0.193 32.294 32.500 -0.021 0.000 0.718 21 K HN 0.342 nan 8.250 nan 0.000 0.442 22 R N 0.960 121.460 120.500 0.000 0.000 2.061 22 R HA -0.083 4.257 4.340 0.000 0.000 0.230 22 R C 2.534 178.836 176.300 0.004 0.000 1.140 22 R CA 1.426 57.528 56.100 0.003 0.000 0.940 22 R CB -0.268 30.038 30.300 0.010 0.000 0.839 22 R HN 0.128 nan 8.270 nan 0.000 0.429 23 R N 0.899 121.405 120.500 0.011 0.000 2.113 23 R HA -0.233 4.107 4.340 0.000 0.000 0.244 23 R C 2.227 178.530 176.300 0.006 0.000 1.142 23 R CA 1.908 58.016 56.100 0.013 0.000 0.953 23 R CB -0.541 29.774 30.300 0.024 0.000 0.860 23 R HN 0.207 nan 8.270 nan 0.000 0.438 24 L N 1.050 122.274 121.223 0.002 0.000 1.971 24 L HA -0.238 4.102 4.340 0.000 0.000 0.215 24 L C 2.823 179.690 176.870 -0.004 0.000 1.072 24 L CA 2.337 57.176 54.840 -0.002 0.000 0.758 24 L CB -0.461 41.595 42.059 -0.006 0.000 0.889 24 L HN 0.222 nan 8.230 nan 0.000 0.433 25 R N -0.589 119.908 120.500 -0.006 0.000 2.117 25 R HA -0.211 4.129 4.340 0.000 0.000 0.243 25 R C 2.130 178.424 176.300 -0.010 0.000 1.143 25 R CA 1.885 57.980 56.100 -0.009 0.000 0.968 25 R CB -0.312 29.982 30.300 -0.009 0.000 0.863 25 R HN 0.499 nan 8.270 nan 0.000 0.444 26 N N 0.741 119.436 118.700 -0.008 0.000 2.051 26 N HA -0.177 4.563 4.740 0.000 0.000 0.192 26 N C 1.476 176.981 175.510 -0.009 0.000 1.049 26 N CA 1.203 54.246 53.050 -0.011 0.000 0.845 26 N CB -0.312 38.171 38.487 -0.006 0.000 1.031 26 N HN 0.217 nan 8.380 nan 0.000 0.425 27 K N 0.972 121.370 120.400 -0.004 0.000 2.173 27 K HA -0.101 4.219 4.320 0.000 0.000 0.207 27 K C 1.379 177.976 176.600 -0.005 0.000 1.046 27 K CA 1.354 57.639 56.287 -0.003 0.000 0.929 27 K CB -0.010 32.490 32.500 0.000 0.000 0.720 27 K HN 0.144 nan 8.250 nan 0.000 0.453 28 A N -0.026 122.790 122.820 -0.006 0.000 2.220 28 A HA 0.041 4.361 4.320 0.000 0.000 0.211 28 A C 1.791 179.370 177.584 -0.009 0.000 1.176 28 A CA 0.345 52.378 52.037 -0.007 0.000 0.834 28 A CB 0.069 19.065 19.000 -0.007 0.000 0.868 28 A HN 0.196 nan 8.150 nan 0.000 0.488 29 K N 0.036 120.429 120.400 -0.012 0.000 2.116 29 K HA 0.049 4.369 4.320 0.000 0.000 0.203 29 K C 1.959 178.550 176.600 -0.014 0.000 1.052 29 K CA 0.965 57.243 56.287 -0.016 0.000 0.952 29 K CB -0.009 32.477 32.500 -0.023 0.000 0.729 29 K HN 0.277 nan 8.250 nan 0.000 0.446 30 K N -0.141 120.251 120.400 -0.013 0.000 2.031 30 K HA -0.011 4.309 4.320 0.000 0.000 0.205 30 K C 2.084 178.679 176.600 -0.007 0.000 1.049 30 K CA 1.137 57.418 56.287 -0.010 0.000 0.939 30 K CB -0.022 32.473 32.500 -0.008 0.000 0.717 30 K HN -0.012 nan 8.250 nan 0.000 0.438 31 S N 1.044 116.741 115.700 -0.006 0.000 2.440 31 S HA -0.182 4.288 4.470 0.000 0.000 0.240 31 S C 1.874 176.471 174.600 -0.005 0.000 1.014 31 S CA 1.179 59.376 58.200 -0.004 0.000 0.980 31 S CB -0.176 63.022 63.200 -0.004 0.000 0.775 31 S HN 0.409 nan 8.310 nan 0.000 0.499 32 A N 1.412 124.229 122.820 -0.006 0.000 1.845 32 A HA -0.063 4.257 4.320 0.000 0.000 0.215 32 A C 1.946 179.527 177.584 -0.006 0.000 1.195 32 A CA 1.361 53.394 52.037 -0.006 0.000 0.616 32 A CB -0.735 18.260 19.000 -0.008 0.000 0.832 32 A HN 0.395 nan 8.150 nan 0.000 0.443 33 I N -0.200 120.366 120.570 -0.007 0.000 2.045 33 I HA -0.274 3.896 4.170 0.000 0.000 0.233 33 I C 2.314 178.429 176.117 -0.004 0.000 1.048 33 I CA 2.066 63.363 61.300 -0.006 0.000 1.313 33 I CB -0.614 37.382 38.000 -0.007 0.000 1.043 33 I HN 0.269 nan 8.210 nan 0.000 0.393 34 K N -0.246 120.152 120.400 -0.004 0.000 2.081 34 K HA -0.325 3.995 4.320 0.000 0.000 0.222 34 K C 2.104 178.702 176.600 -0.002 0.000 1.055 34 K CA 2.866 59.152 56.287 -0.002 0.000 0.954 34 K CB -0.843 31.655 32.500 -0.002 0.000 0.732 34 K HN 0.385 nan 8.250 nan 0.000 0.458 35 T N 1.512 116.065 114.554 -0.003 0.000 2.720 35 T HA -0.123 4.226 4.350 0.000 0.000 0.268 35 T C 1.720 176.418 174.700 -0.002 0.000 1.037 35 T CA 1.058 63.157 62.100 -0.002 0.000 1.144 35 T CB -0.117 68.749 68.868 -0.003 0.000 0.864 35 T HN 0.130 nan 8.240 nan 0.000 0.444 36 L N 0.904 122.126 121.223 -0.003 0.000 1.989 36 L HA -0.129 4.211 4.340 0.000 0.000 0.211 36 L C 2.764 179.633 176.870 -0.002 0.000 1.071 36 L CA 1.700 56.538 54.840 -0.002 0.000 0.749 36 L CB -0.760 41.297 42.059 -0.003 0.000 0.890 36 L HN 0.334 nan 8.230 nan 0.000 0.431 37 S N -0.761 114.938 115.700 -0.002 0.000 2.406 37 S HA -0.104 4.366 4.470 0.000 0.000 0.228 37 S C 1.781 176.380 174.600 -0.001 0.000 1.020 37 S CA 0.695 58.895 58.200 -0.001 0.000 0.965 37 S CB -0.051 63.149 63.200 -0.001 0.000 0.798 37 S HN 0.349 nan 8.310 nan 0.000 0.488 38 K N 1.903 122.303 120.400 -0.001 0.000 1.978 38 K HA -0.174 4.146 4.320 0.000 0.000 0.214 38 K C 2.240 178.840 176.600 -0.001 0.000 1.049 38 K CA 1.589 57.876 56.287 -0.001 0.000 0.939 38 K CB -0.324 32.175 32.500 -0.001 0.000 0.721 38 K HN 0.326 nan 8.250 nan 0.000 0.441 39 K N 1.006 121.406 120.400 -0.001 0.000 2.144 39 K HA -0.226 4.094 4.320 0.000 0.000 0.209 39 K C 1.992 178.591 176.600 -0.001 0.000 1.047 39 K CA 1.714 58.001 56.287 -0.001 0.000 0.927 39 K CB -0.178 32.321 32.500 -0.001 0.000 0.716 39 K HN 0.196 nan 8.250 nan 0.000 0.454 40 A N 0.370 123.190 122.820 -0.001 0.000 2.014 40 A HA -0.004 4.316 4.320 0.000 0.000 0.218 40 A C 2.129 179.713 177.584 -0.000 0.000 1.163 40 A CA 1.187 53.224 52.037 -0.001 0.000 0.652 40 A CB -0.167 18.833 19.000 -0.001 0.000 0.808 40 A HN 0.186 nan 8.150 nan 0.000 0.449 41 V N -0.597 119.317 119.914 -0.000 0.000 2.283 41 V HA -0.167 3.953 4.120 0.000 0.000 0.239 41 V C 2.437 178.531 176.094 -0.000 0.000 1.035 41 V CA 1.524 63.824 62.300 0.000 0.000 1.018 41 V CB -0.695 31.128 31.823 0.000 0.000 0.658 41 V HN 0.492 nan 8.190 nan 0.000 0.459 42 Q N -0.306 119.494 119.800 -0.000 0.000 2.458 42 Q HA -0.203 4.137 4.340 0.000 0.000 0.215 42 Q C 2.062 178.062 176.000 -0.000 0.000 0.989 42 Q CA 1.283 57.086 55.803 -0.000 0.000 0.895 42 Q CB -0.307 28.430 28.738 -0.000 0.000 0.934 42 Q HN 0.537 nan 8.270 nan 0.000 0.475 43 L N -1.130 120.093 121.223 -0.000 0.000 2.095 43 L HA -0.115 4.225 4.340 0.000 0.000 0.204 43 L C 2.238 179.108 176.870 -0.000 0.000 1.080 43 L CA 1.084 55.924 54.840 -0.000 0.000 0.759 43 L CB -0.618 41.441 42.059 -0.000 0.000 0.914 43 L HN 0.132 nan 8.230 nan 0.000 0.439 44 A N -0.666 122.154 122.820 0.000 0.000 1.841 44 A HA -0.263 4.057 4.320 0.000 0.000 0.214 44 A C 2.105 179.689 177.584 0.000 0.000 1.195 44 A CA 1.329 53.367 52.037 0.000 0.000 0.611 44 A CB -0.696 18.304 19.000 0.000 0.000 0.835 44 A HN 0.405 nan 8.150 nan 0.000 0.443 45 Q N -0.843 118.957 119.800 0.000 0.000 2.325 45 Q HA -0.253 4.087 4.340 0.000 0.000 0.211 45 Q C 1.687 177.687 176.000 0.000 0.000 0.988 45 Q CA 1.874 57.677 55.803 0.000 0.000 0.887 45 Q CB -0.070 28.668 28.738 0.000 0.000 0.915 45 Q HN 0.811 nan 8.270 nan 0.000 0.440 46 E N -2.558 117.642 120.200 0.000 0.000 2.447 46 E HA 0.035 4.385 4.350 0.000 0.000 0.195 46 E C 0.902 177.502 176.600 0.000 0.000 1.028 46 E CA 0.439 56.839 56.400 0.000 0.000 0.876 46 E CB 0.493 30.193 29.700 -0.000 0.000 0.885 46 E HN 0.523 nan 8.360 nan 0.000 0.500 47 G N 1.464 110.264 108.800 0.000 0.000 2.313 47 G HA2 -0.281 3.679 3.960 0.000 0.000 0.215 47 G HA3 -0.281 3.679 3.960 0.000 0.000 0.215 47 G C 0.099 174.999 174.900 0.000 0.000 1.023 47 G CA -0.045 45.055 45.100 0.000 0.000 0.626 47 G HN 0.151 nan 8.290 nan 0.000 0.503 48 K N 1.713 122.113 120.400 0.000 0.000 2.315 48 K HA 0.516 4.836 4.320 0.000 0.000 0.281 48 K C 1.399 177.999 176.600 -0.000 0.000 1.086 48 K CA 0.339 56.626 56.287 -0.000 0.000 1.042 48 K CB 0.936 33.436 32.500 -0.000 0.000 0.949 48 K HN 0.479 nan 8.250 nan 0.000 0.450 49 A N 3.241 126.061 122.820 0.000 0.000 1.924 49 A HA -0.078 4.242 4.320 0.000 0.000 0.211 49 A C 2.056 179.640 177.584 0.000 0.000 1.198 49 A CA 0.565 52.602 52.037 0.000 0.000 0.657 49 A CB -0.033 18.967 19.000 0.000 0.000 0.852 49 A HN 0.794 nan 8.150 nan 0.000 0.454 50 E N 0.771 120.971 120.200 0.000 0.000 2.033 50 E HA -0.196 4.154 4.350 0.000 0.000 0.189 50 E C 1.754 178.354 176.600 -0.000 0.000 0.979 50 E CA 1.246 57.646 56.400 0.000 0.000 0.802 50 E CB -0.216 29.484 29.700 -0.000 0.000 0.763 50 E HN 0.797 nan 8.360 nan 0.000 0.449 51 E N 0.008 120.208 120.200 -0.000 0.000 2.515 51 E HA -0.073 4.277 4.350 0.000 0.000 0.201 51 E C 1.502 178.101 176.600 -0.000 0.000 1.071 51 E CA 0.636 57.036 56.400 -0.000 0.000 0.880 51 E CB 0.112 29.812 29.700 -0.000 0.000 0.828 51 E HN 0.227 nan 8.360 nan 0.000 0.540 52 A N 1.454 124.274 122.820 -0.000 0.000 1.862 52 A HA 0.043 4.363 4.320 0.000 0.000 0.211 52 A C 2.094 179.678 177.584 -0.000 0.000 1.220 52 A CA 0.433 52.470 52.037 -0.000 0.000 0.616 52 A CB -0.484 18.516 19.000 -0.000 0.000 0.878 52 A HN 0.176 nan 8.150 nan 0.000 0.453 53 L N 0.524 121.748 121.223 0.000 0.000 2.021 53 L HA -0.248 4.092 4.340 0.000 0.000 0.215 53 L C 2.445 179.315 176.870 -0.000 0.000 1.074 53 L CA 2.320 57.160 54.840 0.000 0.000 0.760 53 L CB -0.630 41.429 42.059 0.000 0.000 0.889 53 L HN 0.460 nan 8.230 nan 0.000 0.433 54 K N 0.335 120.735 120.400 -0.000 0.000 2.059 54 K HA -0.229 4.091 4.320 0.000 0.000 0.212 54 K C 2.131 178.731 176.600 -0.001 0.000 1.050 54 K CA 1.756 58.043 56.287 -0.000 0.000 0.927 54 K CB -0.177 32.323 32.500 -0.000 0.000 0.714 54 K HN 0.262 nan 8.250 nan 0.000 0.447 55 I N 0.796 121.365 120.570 -0.001 0.000 2.252 55 I HA -0.271 3.899 4.170 0.000 0.000 0.245 55 I C 2.643 178.760 176.117 -0.001 0.000 1.102 55 I CA 1.015 62.314 61.300 -0.001 0.000 1.385 55 I CB -0.356 37.644 38.000 -0.001 0.000 1.064 55 I HN 0.440 nan 8.210 nan 0.000 0.414 56 M N 0.658 120.258 119.600 -0.001 0.000 2.213 56 M HA -0.246 4.234 4.480 0.000 0.000 0.263 56 M C 2.302 178.602 176.300 -0.000 0.000 1.062 56 M CA 1.709 57.009 55.300 -0.000 0.000 1.105 56 M CB -0.353 32.247 32.600 0.000 0.000 1.385 56 M HN 0.080 nan 8.290 nan 0.000 0.417 57 R N 0.445 120.945 120.500 -0.000 0.000 2.080 57 R HA -0.173 4.167 4.340 0.000 0.000 0.236 57 R C 2.213 178.513 176.300 -0.001 0.000 1.137 57 R CA 2.175 58.275 56.100 -0.000 0.000 0.943 57 R CB -0.282 30.017 30.300 -0.000 0.000 0.846 57 R HN 0.292 nan 8.270 nan 0.000 0.431 58 K N -0.476 119.923 120.400 -0.001 0.000 2.044 58 K HA -0.189 4.131 4.320 0.000 0.000 0.210 58 K C 1.924 178.522 176.600 -0.003 0.000 1.049 58 K CA 1.726 58.012 56.287 -0.002 0.000 0.927 58 K CB -0.265 32.233 32.500 -0.003 0.000 0.713 58 K HN 0.275 nan 8.250 nan 0.000 0.443 59 A N 1.179 123.997 122.820 -0.002 0.000 1.873 59 A HA -0.316 4.004 4.320 0.000 0.000 0.218 59 A C 2.073 179.656 177.584 -0.002 0.000 1.193 59 A CA 2.184 54.220 52.037 -0.003 0.000 0.629 59 A CB -0.833 18.166 19.000 -0.002 0.000 0.826 59 A HN 0.612 nan 8.150 nan 0.000 0.447 60 E N -0.233 119.966 120.200 -0.001 0.000 2.000 60 E HA -0.234 4.116 4.350 0.000 0.000 0.199 60 E C 2.219 178.818 176.600 -0.002 0.000 1.011 60 E CA 1.920 58.319 56.400 -0.001 0.000 0.836 60 E CB -0.399 29.302 29.700 0.001 0.000 0.778 60 E HN 0.564 nan 8.360 nan 0.000 0.462 61 S N 0.498 116.197 115.700 -0.002 0.000 2.422 61 S HA -0.302 4.168 4.470 0.000 0.000 0.248 61 S C 2.161 176.758 174.600 -0.006 0.000 1.069 61 S CA 2.176 60.374 58.200 -0.003 0.000 1.214 61 S CB -0.970 62.228 63.200 -0.003 0.000 1.122 61 S HN 0.469 nan 8.310 nan 0.000 0.432 62 L N 0.724 121.943 121.223 -0.007 0.000 2.085 62 L HA -0.206 4.134 4.340 0.000 0.000 0.218 62 L C 2.417 179.278 176.870 -0.014 0.000 1.080 62 L CA 2.098 56.931 54.840 -0.010 0.000 0.776 62 L CB -0.481 41.572 42.059 -0.009 0.000 0.891 62 L HN 0.525 nan 8.230 nan 0.000 0.437 63 I N -0.801 119.762 120.570 -0.011 0.000 2.036 63 I HA -0.359 3.811 4.170 0.000 0.000 0.231 63 I C 2.189 178.297 176.117 -0.015 0.000 1.044 63 I CA 1.636 62.929 61.300 -0.012 0.000 1.315 63 I CB -0.662 37.335 38.000 -0.006 0.000 1.051 63 I HN 0.251 nan 8.210 nan 0.000 0.391 64 D N 0.904 121.300 120.400 -0.007 0.000 2.276 64 D HA -0.226 4.414 4.640 0.000 0.000 0.200 64 D C 2.110 178.403 176.300 -0.013 0.000 1.004 64 D CA 1.475 55.474 54.000 -0.002 0.000 0.898 64 D CB -0.058 40.745 40.800 0.005 0.000 0.906 64 D HN 0.359 nan 8.370 nan 0.000 0.457 65 K N -0.027 120.361 120.400 -0.020 0.000 2.031 65 K HA -0.000 4.320 4.320 0.000 0.000 0.205 65 K C 2.039 178.605 176.600 -0.057 0.000 1.049 65 K CA 0.990 57.260 56.287 -0.028 0.000 0.939 65 K CB -0.051 32.436 32.500 -0.022 0.000 0.717 65 K HN -0.007 nan 8.250 nan 0.000 0.438 66 A N 1.112 123.894 122.820 -0.062 0.000 2.216 66 A HA 0.004 4.324 4.320 0.000 0.000 0.214 66 A C 2.097 179.577 177.584 -0.174 0.000 1.160 66 A CA 1.316 53.295 52.037 -0.097 0.000 0.725 66 A CB -0.474 18.484 19.000 -0.069 0.000 0.784 66 A HN 0.333 nan 8.150 nan 0.000 0.472 67 A N -0.173 122.562 122.820 -0.142 0.000 1.969 67 A HA -0.063 4.257 4.320 0.000 0.000 0.218 67 A C 2.042 179.424 177.584 -0.336 0.000 1.169 67 A CA 1.819 53.738 52.037 -0.196 0.000 0.635 67 A CB -0.283 18.720 19.000 0.006 0.000 0.810 67 A HN 0.290 nan 8.150 nan 0.000 0.445 68 K N 0.215 120.526 120.400 -0.149 0.000 2.044 68 K HA -0.064 4.256 4.320 0.000 0.000 0.210 68 K C 1.271 177.830 176.600 -0.068 0.000 1.049 68 K CA 1.240 57.499 56.287 -0.048 0.000 0.927 68 K CB -0.969 31.514 32.500 -0.029 0.000 0.713 68 K HN 0.470 nan 8.250 nan 0.000 0.443 69 G N -1.181 107.507 108.800 -0.188 0.000 2.642 69 G HA2 0.280 4.240 3.960 0.000 0.000 0.291 69 G HA3 0.280 4.240 3.960 0.000 0.000 0.291 69 G C -1.053 173.523 174.900 -0.539 0.000 1.345 69 G CA -0.163 44.829 45.100 -0.181 0.000 1.043 69 G HN 0.197 nan 8.290 nan 0.000 0.528 70 S N -0.855 114.745 115.700 -0.168 0.000 2.498 70 S HA 0.436 4.906 4.470 0.000 0.000 0.314 70 S C 0.401 174.943 174.600 -0.097 0.000 1.141 70 S CA 0.200 58.364 58.200 -0.060 0.000 1.087 70 S CB 0.806 64.079 63.200 0.121 0.000 1.178 70 S HN 0.439 nan 8.310 nan 0.000 0.533 71 T N 3.320 117.780 114.554 -0.157 0.000 3.313 71 T HA 0.283 4.633 4.350 0.000 0.000 0.266 71 T C 1.224 175.897 174.700 -0.045 0.000 0.987 71 T CA 0.031 62.084 62.100 -0.078 0.000 1.086 71 T CB -0.163 68.654 68.868 -0.085 0.000 1.159 71 T HN 0.503 nan 8.240 nan 0.000 0.450 72 L N -0.590 120.597 121.223 -0.060 0.000 2.577 72 L HA 0.380 4.720 4.340 0.000 0.000 0.225 72 L C 0.332 177.239 176.870 0.061 0.000 1.053 72 L CA -0.242 54.597 54.840 -0.002 0.000 0.866 72 L CB -0.213 41.842 42.059 -0.007 0.000 1.132 72 L HN 0.343 nan 8.230 nan 0.000 0.486 73 H N 2.728 121.799 119.070 0.002 0.000 2.822 73 H HA -0.252 4.304 4.556 -0.000 0.000 0.293 73 H C 0.652 175.981 175.328 0.002 0.000 0.886 73 H CA 1.441 57.490 56.048 0.002 0.000 1.187 73 H CB 0.203 29.966 29.762 0.002 0.000 1.062 73 H HN 0.482 nan 8.280 nan 0.000 0.713 74 K N -0.139 120.401 120.400 0.233 0.000 3.985 74 K HA -0.369 3.951 4.320 0.000 0.000 0.174 74 K C 1.042 177.683 176.600 0.067 0.000 1.037 74 K CA 1.663 58.015 56.287 0.108 0.000 0.526 74 K CB -1.386 31.149 32.500 0.058 0.000 0.711 74 K HN 0.455 nan 8.250 nan 0.000 0.689 75 N N 1.607 120.335 118.700 0.047 0.000 2.051 75 N HA 0.042 4.782 4.740 0.000 0.000 0.192 75 N C 1.955 177.483 175.510 0.031 0.000 1.049 75 N CA 2.295 55.363 53.050 0.031 0.000 0.845 75 N CB -0.494 38.006 38.487 0.022 0.000 1.031 75 N HN 0.582 nan 8.380 nan 0.000 0.425 76 A N 1.223 124.064 122.820 0.035 0.000 1.923 76 A HA -0.318 4.002 4.320 0.000 0.000 0.222 76 A C 2.258 179.854 177.584 0.020 0.000 1.258 76 A CA 2.755 54.807 52.037 0.026 0.000 0.670 76 A CB -1.596 17.421 19.000 0.029 0.000 0.834 76 A HN 0.400 nan 8.150 nan 0.000 0.470 77 A N -0.612 122.222 122.820 0.024 0.000 1.879 77 A HA -0.134 4.186 4.320 0.000 0.000 0.222 77 A C 2.650 180.242 177.584 0.014 0.000 1.368 77 A CA 3.764 55.811 52.037 0.017 0.000 0.707 77 A CB -1.577 17.439 19.000 0.027 0.000 0.846 77 A HN 1.680 nan 8.150 nan 0.000 0.468 78 A N -1.093 121.737 122.820 0.018 0.000 1.873 78 A HA -0.261 4.059 4.320 0.000 0.000 0.218 78 A C 2.229 179.819 177.584 0.010 0.000 1.193 78 A CA 2.501 54.546 52.037 0.013 0.000 0.629 78 A CB -0.699 18.310 19.000 0.014 0.000 0.826 78 A HN 0.640 nan 8.150 nan 0.000 0.447 79 R N -0.196 120.310 120.500 0.010 0.000 2.162 79 R HA -0.258 4.082 4.340 0.000 0.000 0.245 79 R C 2.451 178.754 176.300 0.006 0.000 1.129 79 R CA 2.419 58.524 56.100 0.008 0.000 0.940 79 R CB -0.312 29.993 30.300 0.008 0.000 0.875 79 R HN 0.670 nan 8.270 nan 0.000 0.437 80 R N 0.243 120.747 120.500 0.006 0.000 2.115 80 R HA -0.062 4.278 4.340 0.000 0.000 0.226 80 R C 2.195 178.497 176.300 0.003 0.000 1.100 80 R CA 1.294 57.396 56.100 0.004 0.000 0.980 80 R CB -0.249 30.052 30.300 0.003 0.000 0.875 80 R HN 0.331 nan 8.270 nan 0.000 0.445 81 K N 1.199 121.601 120.400 0.004 0.000 1.984 81 K HA -0.074 4.246 4.320 0.000 0.000 0.209 81 K C 2.369 178.971 176.600 0.004 0.000 1.046 81 K CA 1.479 57.769 56.287 0.004 0.000 0.934 81 K CB -0.432 32.072 32.500 0.005 0.000 0.717 81 K HN 0.060 nan 8.250 nan 0.000 0.438 82 S N 1.672 117.375 115.700 0.005 0.000 2.369 82 S HA -0.289 4.181 4.470 0.000 0.000 0.225 82 S C 2.175 176.777 174.600 0.003 0.000 1.043 82 S CA 1.883 60.085 58.200 0.004 0.000 1.074 82 S CB -0.311 62.891 63.200 0.005 0.000 0.962 82 S HN 0.295 nan 8.310 nan 0.000 0.433 83 R N 0.165 120.667 120.500 0.003 0.000 2.189 83 R HA -0.178 4.162 4.340 0.000 0.000 0.252 83 R C 2.322 178.624 176.300 0.002 0.000 1.134 83 R CA 2.202 58.303 56.100 0.003 0.000 0.954 83 R CB -0.615 29.686 30.300 0.003 0.000 0.890 83 R HN 0.560 nan 8.270 nan 0.000 0.443 84 L N -0.256 120.968 121.223 0.002 0.000 1.909 84 L HA -0.186 4.154 4.340 0.000 0.000 0.216 84 L C 2.459 179.330 176.870 0.002 0.000 1.097 84 L CA 1.659 56.500 54.840 0.002 0.000 0.777 84 L CB -0.322 41.737 42.059 0.001 0.000 0.887 84 L HN 0.323 nan 8.230 nan 0.000 0.432 85 M N -0.798 118.803 119.600 0.002 0.000 2.327 85 M HA -0.298 4.182 4.480 0.000 0.000 0.258 85 M C 2.146 178.447 176.300 0.002 0.000 1.079 85 M CA 1.482 56.782 55.300 0.002 0.000 1.056 85 M CB -0.885 31.716 32.600 0.002 0.000 1.387 85 M HN 0.266 nan 8.290 nan 0.000 0.423 86 R N 1.396 121.897 120.500 0.002 0.000 2.096 86 R HA -0.169 4.171 4.340 0.000 0.000 0.229 86 R C 2.257 178.558 176.300 0.001 0.000 1.134 86 R CA 2.120 58.221 56.100 0.002 0.000 0.917 86 R CB -0.167 30.134 30.300 0.002 0.000 0.832 86 R HN 0.322 nan 8.270 nan 0.000 0.430 87 K N -0.338 120.062 120.400 0.001 0.000 1.973 87 K HA -0.130 4.190 4.320 0.000 0.000 0.212 87 K C 2.070 178.671 176.600 0.001 0.000 1.047 87 K CA 1.901 58.189 56.287 0.001 0.000 0.937 87 K CB -0.263 32.237 32.500 0.001 0.000 0.721 87 K HN 0.062 nan 8.250 nan 0.000 0.440 88 V N 1.417 121.331 119.914 0.001 0.000 2.232 88 V HA -0.418 3.702 4.120 0.000 0.000 0.254 88 V C 2.365 178.459 176.094 0.001 0.000 1.058 88 V CA 2.560 64.861 62.300 0.001 0.000 1.048 88 V CB -0.902 30.922 31.823 0.001 0.000 0.668 88 V HN 0.469 nan 8.190 nan 0.000 0.462 89 R N -0.389 120.112 120.500 0.001 0.000 2.204 89 R HA -0.294 4.046 4.340 0.000 0.000 0.253 89 R C 2.340 178.641 176.300 0.001 0.000 1.172 89 R CA 2.457 58.557 56.100 0.001 0.000 0.994 89 R CB -0.198 30.103 30.300 0.001 0.000 0.874 89 R HN 0.746 nan 8.270 nan 0.000 0.462 90 Q N -0.337 119.463 119.800 0.001 0.000 2.226 90 Q HA 0.046 4.386 4.340 0.000 0.000 0.199 90 Q C 2.110 178.110 176.000 0.001 0.000 0.945 90 Q CA 0.485 56.288 55.803 0.001 0.000 0.861 90 Q CB 0.236 28.975 28.738 0.001 0.000 0.953 90 Q HN 0.376 nan 8.270 nan 0.000 0.490 91 L N 0.594 121.817 121.223 0.001 0.000 2.313 91 L HA -0.054 4.286 4.340 0.000 0.000 0.214 91 L C 1.602 178.472 176.870 0.000 0.000 1.119 91 L CA 0.144 54.984 54.840 0.001 0.000 0.809 91 L CB -0.065 41.995 42.059 0.001 0.000 0.933 91 L HN 0.225 nan 8.230 nan 0.000 0.449 92 L N -0.605 120.618 121.223 0.001 0.000 2.239 92 L HA -0.174 4.166 4.340 0.000 0.000 0.214 92 L C 1.918 178.788 176.870 0.000 0.000 1.144 92 L CA 0.587 55.428 54.840 0.000 0.000 2.496 92 L CB -0.504 41.555 42.059 0.000 0.000 2.295 92 L HN 0.159 nan 8.230 nan 0.000 0.967 93 E N -0.536 119.665 120.200 0.001 0.000 3.626 93 E HA -0.432 3.918 4.350 0.000 0.000 0.491 93 E C 1.073 177.674 176.600 0.000 0.000 1.665 93 E CA 1.805 58.206 56.400 0.001 0.000 1.182 93 E CB -0.779 28.921 29.700 0.001 0.000 1.106 93 E HN 0.627 nan 8.360 nan 0.000 0.367 94 A N -0.281 122.539 122.820 0.001 0.000 2.324 94 A HA 0.386 4.706 4.320 0.000 0.000 0.240 94 A C 0.991 178.576 177.584 0.000 0.000 1.347 94 A CA 1.167 53.204 52.037 0.000 0.000 1.036 94 A CB -0.379 18.622 19.000 0.001 0.000 0.917 94 A HN 0.451 nan 8.150 nan 0.000 0.519 95 A N -1.506 121.314 122.820 0.000 0.000 2.469 95 A HA 0.511 4.831 4.320 0.000 0.000 0.245 95 A C 1.238 178.822 177.584 0.000 0.000 1.221 95 A CA 0.643 52.681 52.037 0.000 0.000 0.946 95 A CB -0.187 18.813 19.000 0.000 0.000 1.049 95 A HN 1.847 nan 8.150 nan 0.000 0.529 96 G N -0.993 107.807 108.800 0.000 0.000 2.526 96 G HA2 0.430 4.390 3.960 0.000 0.000 0.225 96 G HA3 0.430 4.390 3.960 0.000 0.000 0.225 96 G C -0.096 174.804 174.900 0.000 0.000 1.120 96 G CA 0.117 45.217 45.100 0.000 0.000 0.904 96 G HN 1.931 nan 8.290 nan 0.000 0.498 97 A N -0.190 122.630 122.820 0.000 0.000 2.597 97 A HA 0.981 5.301 4.320 0.000 0.000 0.292 97 A C -2.962 174.622 177.584 0.000 0.000 1.057 97 A CA -0.415 51.622 52.037 0.000 0.000 0.674 97 A CB 1.649 20.649 19.000 0.000 0.000 1.278 97 A HN 0.659 nan 8.150 nan 0.000 0.416 98 P HA 0.783 nan 4.420 nan 0.000 0.293 98 P C -1.396 175.904 177.300 0.000 0.000 1.305 98 P CA -0.715 62.385 63.100 0.000 0.000 0.874 98 P CB 0.856 32.556 31.700 0.000 0.000 1.288 99 L N 0.855 122.078 121.223 0.000 0.000 2.297 99 L HA 0.398 4.738 4.340 0.000 0.000 0.277 99 L C -0.106 176.764 176.870 0.000 0.000 1.040 99 L CA -0.272 54.569 54.840 0.000 0.000 0.867 99 L CB -0.053 42.006 42.059 0.001 0.000 1.244 99 L HN 0.171 nan 8.230 nan 0.000 0.433 100 I N 3.338 123.908 120.570 0.000 0.000 2.243 100 I HA 0.425 4.595 4.170 0.000 0.000 0.297 100 I C 1.009 177.127 176.117 0.000 0.000 1.161 100 I CA -0.191 61.109 61.300 0.000 0.000 1.298 100 I CB -0.029 37.971 38.000 0.000 0.000 1.475 100 I HN 0.711 nan 8.210 nan 0.000 0.561 101 G N 3.720 112.520 108.800 0.000 0.000 3.316 101 G HA2 0.355 4.315 3.960 0.000 0.000 0.445 101 G HA3 0.355 4.315 3.960 0.000 0.000 0.445 101 G C 0.081 174.981 174.900 0.001 0.000 1.002 101 G CA -0.375 44.725 45.100 0.001 0.000 0.818 101 G HN 1.482 nan 8.290 nan 0.000 0.404 102 G N 0.187 108.987 108.800 0.001 0.000 2.675 102 G HA2 0.535 4.495 3.960 0.000 0.000 0.686 102 G HA3 0.535 4.495 3.960 0.000 0.000 0.686 102 G C 1.299 176.200 174.900 0.001 0.000 1.215 102 G CA 0.784 45.885 45.100 0.001 0.000 0.777 102 G HN 3.034 nan 8.290 nan 0.000 0.638 103 G N 0.536 109.337 108.800 0.001 0.000 2.531 103 G HA2 0.079 4.039 3.960 0.000 0.000 0.274 103 G HA3 0.079 4.039 3.960 0.000 0.000 0.274 103 G C 0.857 175.758 174.900 0.001 0.000 1.159 103 G CA 0.695 45.796 45.100 0.001 0.000 0.969 103 G HN 2.415 nan 8.290 nan 0.000 0.554 104 L N -0.121 121.103 121.223 0.001 0.000 2.954 104 L HA 0.146 4.486 4.340 0.000 0.000 0.316 104 L C 0.943 177.813 176.870 0.001 0.000 1.192 104 L CA 0.993 55.833 54.840 0.001 0.000 0.863 104 L CB -0.550 41.509 42.059 0.001 0.000 1.198 104 L HN 0.975 nan 8.230 nan 0.000 0.519 105 S N 0.965 116.666 115.700 0.001 0.000 2.738 105 S HA 0.583 5.053 4.470 0.000 0.000 0.227 105 S C 0.573 175.174 174.600 0.001 0.000 1.311 105 S CA -0.335 57.866 58.200 0.001 0.000 1.249 105 S CB 0.631 63.832 63.200 0.002 0.000 1.030 105 S HN 0.833 nan 8.310 nan 0.000 0.512 106 A N 0.000 122.821 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.038 52.037 0.001 0.000 0.836 106 A CB 0.000 19.001 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486