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 3ohc_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG 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 0.000 176.297 176.300 -0.006 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 9 N N 2.596 121.293 118.700 -0.005 0.000 2.263 9 N HA 0.230 4.970 4.740 0.000 0.000 0.239 9 N C -0.557 174.950 175.510 -0.005 0.000 1.317 9 N CA 0.177 53.223 53.050 -0.006 0.000 0.909 9 N CB 1.160 39.644 38.487 -0.005 0.000 1.171 9 N HN 0.039 nan 8.380 nan 0.000 0.492 10 L N 0.280 121.500 121.223 -0.005 0.000 2.409 10 L HA 0.095 4.435 4.340 0.000 0.000 0.262 10 L C -0.282 176.589 176.870 0.000 0.000 1.346 10 L CA -0.082 54.756 54.840 -0.003 0.000 0.848 10 L CB 0.310 42.366 42.059 -0.005 0.000 1.006 10 L HN 0.580 nan 8.230 nan 0.000 0.505 11 S N 1.409 117.111 115.700 0.004 0.000 3.341 11 S HA -0.226 4.244 4.470 0.000 0.000 0.143 11 S C 1.709 176.316 174.600 0.013 0.000 0.318 11 S CA 0.930 59.136 58.200 0.010 0.000 1.385 11 S CB -0.562 62.644 63.200 0.010 0.000 0.650 11 S HN 0.719 nan 8.310 nan 0.000 0.215 12 A N 0.122 122.948 122.820 0.010 0.000 2.169 12 A HA 0.210 4.530 4.320 0.000 0.000 0.212 12 A C 1.777 179.380 177.584 0.032 0.000 1.153 12 A CA 0.259 52.305 52.037 0.016 0.000 0.756 12 A CB -0.228 18.777 19.000 0.007 0.000 0.813 12 A HN 0.485 nan 8.150 nan 0.000 0.471 13 L N 0.478 121.717 121.223 0.028 0.000 2.034 13 L HA -0.297 4.043 4.340 0.000 0.000 0.217 13 L C 2.380 179.301 176.870 0.084 0.000 1.077 13 L CA 2.417 57.291 54.840 0.056 0.000 0.769 13 L CB -0.779 41.303 42.059 0.038 0.000 0.890 13 L HN 0.535 nan 8.230 nan 0.000 0.435 14 K N -0.600 119.831 120.400 0.052 0.000 2.089 14 K HA -0.229 4.091 4.320 0.000 0.000 0.210 14 K C 2.376 179.007 176.600 0.051 0.000 1.048 14 K CA 1.351 57.663 56.287 0.043 0.000 0.926 14 K CB -0.106 32.410 32.500 0.027 0.000 0.714 14 K HN 0.041 nan 8.250 nan 0.000 0.448 15 R N 0.093 120.628 120.500 0.059 0.000 2.096 15 R HA -0.137 4.203 4.340 0.000 0.000 0.235 15 R C 2.320 178.676 176.300 0.093 0.000 1.127 15 R CA 1.692 57.828 56.100 0.060 0.000 0.968 15 R CB -0.919 29.413 30.300 0.053 0.000 0.861 15 R HN 0.589 nan 8.270 nan 0.000 0.440 16 H N 0.786 119.858 119.070 0.003 0.000 2.253 16 H HA -0.091 4.465 4.556 0.000 0.000 0.296 16 H C 2.014 177.343 175.328 0.002 0.000 1.074 16 H CA 1.888 57.938 56.048 0.002 0.000 1.263 16 H CB 0.234 29.997 29.762 0.002 0.000 1.363 16 H HN 0.092 nan 8.280 nan 0.000 0.489 17 R N 0.271 120.773 120.500 0.004 0.000 2.159 17 R HA -0.246 4.094 4.340 0.000 0.000 0.252 17 R C 2.620 178.881 176.300 -0.065 0.000 1.144 17 R CA 2.276 58.344 56.100 -0.054 0.000 0.961 17 R CB -0.396 29.904 30.300 0.001 0.000 0.877 17 R HN 0.620 nan 8.270 nan 0.000 0.444 18 Q N 0.070 119.854 119.800 -0.027 0.000 2.030 18 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 18 Q C 2.294 178.269 176.000 -0.042 0.000 0.986 18 Q CA 1.747 57.536 55.803 -0.023 0.000 0.843 18 Q CB -0.342 28.395 28.738 -0.001 0.000 0.904 18 Q HN 0.311 nan 8.270 nan 0.000 0.420 19 S N 0.823 116.495 115.700 -0.048 0.000 2.390 19 S HA -0.232 4.239 4.470 0.000 0.000 0.234 19 S C 1.920 176.463 174.600 -0.095 0.000 1.063 19 S CA 1.479 59.642 58.200 -0.061 0.000 1.108 19 S CB -0.366 62.795 63.200 -0.066 0.000 0.975 19 S HN 0.339 nan 8.310 nan 0.000 0.442 20 L N 0.609 121.740 121.223 -0.154 0.000 2.005 20 L HA -0.080 4.260 4.340 0.000 0.000 0.207 20 L C 2.804 179.629 176.870 -0.076 0.000 1.072 20 L CA 1.757 56.515 54.840 -0.136 0.000 0.744 20 L CB -0.710 41.244 42.059 -0.175 0.000 0.895 20 L HN 0.320 nan 8.230 nan 0.000 0.433 21 K N 0.124 120.487 120.400 -0.062 0.000 2.074 21 K HA -0.214 4.106 4.320 0.000 0.000 0.209 21 K C 2.247 178.828 176.600 -0.031 0.000 1.048 21 K CA 1.557 57.821 56.287 -0.038 0.000 0.926 21 K CB -0.214 32.269 32.500 -0.029 0.000 0.713 21 K HN 0.309 nan 8.250 nan 0.000 0.444 22 R N 0.481 120.962 120.500 -0.031 0.000 2.064 22 R HA -0.091 4.249 4.340 0.000 0.000 0.228 22 R C 2.524 178.809 176.300 -0.024 0.000 1.144 22 R CA 1.397 57.484 56.100 -0.022 0.000 0.932 22 R CB -0.440 29.851 30.300 -0.015 0.000 0.833 22 R HN 0.200 nan 8.270 nan 0.000 0.429 23 R N 1.367 121.849 120.500 -0.029 0.000 2.134 23 R HA -0.200 4.140 4.340 0.000 0.000 0.248 23 R C 2.259 178.545 176.300 -0.024 0.000 1.143 23 R CA 1.624 57.709 56.100 -0.026 0.000 0.957 23 R CB -0.548 29.733 30.300 -0.032 0.000 0.867 23 R HN 0.231 nan 8.270 nan 0.000 0.441 24 L N 1.311 122.517 121.223 -0.028 0.000 1.941 24 L HA -0.275 4.065 4.340 0.000 0.000 0.224 24 L C 2.406 179.264 176.870 -0.020 0.000 1.081 24 L CA 2.257 57.083 54.840 -0.024 0.000 0.784 24 L CB -1.119 40.925 42.059 -0.025 0.000 0.894 24 L HN 0.386 nan 8.230 nan 0.000 0.436 25 R N 0.090 120.578 120.500 -0.020 0.000 2.162 25 R HA -0.257 4.083 4.340 0.000 0.000 0.245 25 R C 1.951 178.240 176.300 -0.019 0.000 1.129 25 R CA 2.615 58.705 56.100 -0.018 0.000 0.940 25 R CB -0.421 29.869 30.300 -0.017 0.000 0.875 25 R HN 0.767 nan 8.270 nan 0.000 0.437 26 N N -0.269 118.420 118.700 -0.019 0.000 2.354 26 N HA -0.129 4.611 4.740 0.000 0.000 0.179 26 N C 1.562 177.061 175.510 -0.018 0.000 1.021 26 N CA 0.288 53.325 53.050 -0.021 0.000 0.887 26 N CB -0.106 38.368 38.487 -0.021 0.000 0.974 26 N HN 0.026 nan 8.380 nan 0.000 0.437 27 K N 2.140 122.530 120.400 -0.016 0.000 1.987 27 K HA -0.060 4.260 4.320 0.000 0.000 0.216 27 K C 2.148 178.740 176.600 -0.014 0.000 1.051 27 K CA 1.764 58.042 56.287 -0.014 0.000 0.942 27 K CB -0.896 31.596 32.500 -0.013 0.000 0.722 27 K HN 0.194 nan 8.250 nan 0.000 0.444 28 A N 2.180 124.992 122.820 -0.014 0.000 1.849 28 A HA -0.275 4.045 4.320 0.000 0.000 0.217 28 A C 2.069 179.645 177.584 -0.014 0.000 1.202 28 A CA 3.220 55.249 52.037 -0.013 0.000 0.629 28 A CB -0.792 18.200 19.000 -0.013 0.000 0.834 28 A HN 0.590 nan 8.150 nan 0.000 0.447 29 K N -1.338 119.052 120.400 -0.017 0.000 2.211 29 K HA -0.193 4.127 4.320 0.000 0.000 0.204 29 K C 1.898 178.486 176.600 -0.019 0.000 1.047 29 K CA 1.516 57.792 56.287 -0.019 0.000 0.935 29 K CB -0.156 32.330 32.500 -0.024 0.000 0.728 29 K HN 0.179 nan 8.250 nan 0.000 0.452 30 K N 1.668 122.057 120.400 -0.019 0.000 2.001 30 K HA -0.006 4.314 4.320 0.000 0.000 0.208 30 K C 2.152 178.744 176.600 -0.013 0.000 1.048 30 K CA 1.738 58.014 56.287 -0.017 0.000 0.932 30 K CB -0.569 31.922 32.500 -0.016 0.000 0.715 30 K HN 0.225 nan 8.250 nan 0.000 0.437 31 S N 1.016 116.709 115.700 -0.012 0.000 2.365 31 S HA -0.207 4.263 4.470 0.000 0.000 0.225 31 S C 2.089 176.683 174.600 -0.009 0.000 1.039 31 S CA 1.429 59.623 58.200 -0.009 0.000 1.033 31 S CB -0.618 62.577 63.200 -0.009 0.000 0.887 31 S HN 0.475 nan 8.310 nan 0.000 0.447 32 A N 2.508 125.321 122.820 -0.011 0.000 1.884 32 A HA -0.185 4.135 4.320 0.000 0.000 0.219 32 A C 2.039 179.617 177.584 -0.010 0.000 1.197 32 A CA 1.883 53.913 52.037 -0.010 0.000 0.637 32 A CB -0.967 18.026 19.000 -0.012 0.000 0.827 32 A HN 0.410 nan 8.150 nan 0.000 0.450 33 I N 0.030 120.592 120.570 -0.012 0.000 2.113 33 I HA -0.304 3.866 4.170 0.000 0.000 0.242 33 I C 2.262 178.374 176.117 -0.009 0.000 1.064 33 I CA 2.134 63.427 61.300 -0.012 0.000 1.320 33 I CB -1.623 36.369 38.000 -0.014 0.000 1.028 33 I HN 0.392 nan 8.210 nan 0.000 0.406 34 K N 0.555 120.950 120.400 -0.008 0.000 2.002 34 K HA -0.162 4.158 4.320 0.000 0.000 0.209 34 K C 2.138 178.734 176.600 -0.006 0.000 1.048 34 K CA 2.300 58.583 56.287 -0.007 0.000 0.930 34 K CB -0.637 31.860 32.500 -0.006 0.000 0.714 34 K HN 0.559 nan 8.250 nan 0.000 0.438 35 T N 0.883 115.434 114.554 -0.006 0.000 2.720 35 T HA -0.140 4.210 4.350 0.000 0.000 0.268 35 T C 1.924 176.621 174.700 -0.005 0.000 1.037 35 T CA 0.872 62.968 62.100 -0.005 0.000 1.144 35 T CB -0.310 68.555 68.868 -0.005 0.000 0.864 35 T HN -0.061 nan 8.240 nan 0.000 0.444 36 L N 1.602 122.822 121.223 -0.006 0.000 1.976 36 L HA -0.054 4.286 4.340 0.000 0.000 0.209 36 L C 3.078 179.946 176.870 -0.005 0.000 1.071 36 L CA 2.031 56.868 54.840 -0.005 0.000 0.746 36 L CB -1.714 40.341 42.059 -0.006 0.000 0.890 36 L HN 0.384 nan 8.230 nan 0.000 0.432 37 S N -0.418 115.278 115.700 -0.005 0.000 2.387 37 S HA -0.238 4.232 4.470 0.000 0.000 0.230 37 S C 1.923 176.520 174.600 -0.003 0.000 1.035 37 S CA 1.388 59.585 58.200 -0.004 0.000 1.014 37 S CB -0.151 63.046 63.200 -0.005 0.000 0.836 37 S HN 0.383 nan 8.310 nan 0.000 0.466 38 K N 1.032 121.430 120.400 -0.003 0.000 2.001 38 K HA -0.012 4.308 4.320 0.000 0.000 0.208 38 K C 2.312 178.910 176.600 -0.003 0.000 1.048 38 K CA 0.945 57.230 56.287 -0.003 0.000 0.932 38 K CB -0.192 32.306 32.500 -0.003 0.000 0.715 38 K HN 0.164 nan 8.250 nan 0.000 0.437 39 K N 0.510 120.908 120.400 -0.003 0.000 2.107 39 K HA -0.245 4.075 4.320 0.000 0.000 0.211 39 K C 2.022 178.620 176.600 -0.003 0.000 1.049 39 K CA 1.540 57.825 56.287 -0.003 0.000 0.927 39 K CB -0.139 32.359 32.500 -0.003 0.000 0.714 39 K HN 0.179 nan 8.250 nan 0.000 0.452 40 A N 1.835 124.653 122.820 -0.003 0.000 1.824 40 A HA -0.176 4.144 4.320 0.000 0.000 0.215 40 A C 2.073 179.656 177.584 -0.002 0.000 1.209 40 A CA 1.813 53.849 52.037 -0.002 0.000 0.614 40 A CB -0.943 18.055 19.000 -0.003 0.000 0.852 40 A HN 0.435 nan 8.150 nan 0.000 0.447 41 I N -1.697 118.872 120.570 -0.002 0.000 2.236 41 I HA -0.354 3.816 4.170 0.000 0.000 0.249 41 I C 2.455 178.571 176.117 -0.001 0.000 1.102 41 I CA 2.506 63.805 61.300 -0.002 0.000 1.365 41 I CB -0.972 37.027 38.000 -0.001 0.000 1.051 41 I HN 0.435 nan 8.210 nan 0.000 0.420 42 Q N 2.251 122.050 119.800 -0.002 0.000 2.002 42 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 42 Q C 2.184 178.183 176.000 -0.001 0.000 0.988 42 Q CA 2.102 57.904 55.803 -0.001 0.000 0.843 42 Q CB -0.671 28.066 28.738 -0.002 0.000 0.908 42 Q HN 0.671 nan 8.270 nan 0.000 0.420 43 L N -0.130 121.093 121.223 -0.002 0.000 2.265 43 L HA -0.115 4.225 4.340 0.000 0.000 0.215 43 L C 2.323 179.192 176.870 -0.001 0.000 1.117 43 L CA 0.872 55.711 54.840 -0.001 0.000 0.782 43 L CB -0.798 41.260 42.059 -0.002 0.000 0.914 43 L HN 0.333 nan 8.230 nan 0.000 0.441 44 A N -0.454 122.366 122.820 -0.001 0.000 1.874 44 A HA -0.199 4.121 4.320 0.000 0.000 0.214 44 A C 2.317 179.900 177.584 -0.001 0.000 1.189 44 A CA 1.134 53.170 52.037 -0.001 0.000 0.615 44 A CB -0.454 18.545 19.000 -0.001 0.000 0.830 44 A HN 0.393 nan 8.150 nan 0.000 0.443 45 Q N 0.180 119.980 119.800 -0.001 0.000 2.167 45 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 45 Q C 1.571 177.571 176.000 -0.001 0.000 0.970 45 Q CA 1.825 57.628 55.803 -0.001 0.000 0.855 45 Q CB -0.213 28.524 28.738 -0.001 0.000 0.911 45 Q HN 0.773 nan 8.270 nan 0.000 0.438 46 E N -0.394 119.806 120.200 -0.001 0.000 2.515 46 E HA 0.004 4.354 4.350 0.000 0.000 0.201 46 E C 0.027 176.627 176.600 -0.001 0.000 1.071 46 E CA 0.392 56.791 56.400 -0.001 0.000 0.880 46 E CB -0.449 29.250 29.700 -0.001 0.000 0.828 46 E HN 0.571 nan 8.360 nan 0.000 0.540 47 G N 1.989 110.788 108.800 -0.001 0.000 2.374 47 G HA2 -0.264 3.696 3.960 0.000 0.000 0.289 47 G HA3 -0.264 3.696 3.960 0.000 0.000 0.289 47 G C -0.019 174.880 174.900 -0.001 0.000 1.004 47 G CA 0.711 45.811 45.100 -0.001 0.000 1.292 47 G HN 0.118 nan 8.290 nan 0.000 0.502 48 K N -0.497 119.903 120.400 -0.001 0.000 1.932 48 K HA 0.943 5.263 4.320 0.000 0.000 0.262 48 K C 1.011 177.611 176.600 -0.001 0.000 0.987 48 K CA 0.041 56.328 56.287 -0.001 0.000 1.217 48 K CB 0.623 33.122 32.500 -0.001 0.000 2.659 48 K HN 0.991 nan 8.250 nan 0.000 0.982 49 A N 0.418 123.238 122.820 -0.001 0.000 1.497 49 A HA 0.017 4.337 4.320 0.000 0.000 0.153 49 A C 1.561 179.144 177.584 -0.001 0.000 1.527 49 A CA 0.599 52.635 52.037 -0.001 0.000 2.655 49 A CB -0.520 18.479 19.000 -0.001 0.000 2.828 49 A HN 0.626 nan 8.150 nan 0.000 1.298 50 E N 1.095 121.295 120.200 -0.001 0.000 2.085 50 E HA -0.249 4.101 4.350 0.000 0.000 0.194 50 E C 1.397 177.997 176.600 -0.001 0.000 0.994 50 E CA 1.643 58.043 56.400 -0.001 0.000 0.801 50 E CB -0.630 29.069 29.700 -0.001 0.000 0.743 50 E HN 0.707 nan 8.360 nan 0.000 0.453 51 E N 1.634 121.833 120.200 -0.001 0.000 2.035 51 E HA -0.294 4.056 4.350 0.000 0.000 0.204 51 E C 2.335 178.934 176.600 -0.002 0.000 1.025 51 E CA 1.328 57.727 56.400 -0.002 0.000 0.835 51 E CB -0.441 29.258 29.700 -0.001 0.000 0.764 51 E HN 0.423 nan 8.360 nan 0.000 0.457 52 A N 1.975 124.795 122.820 -0.002 0.000 1.863 52 A HA -0.257 4.063 4.320 0.000 0.000 0.218 52 A C 2.409 179.992 177.584 -0.002 0.000 1.233 52 A CA 2.124 54.160 52.037 -0.002 0.000 0.655 52 A CB -1.215 17.784 19.000 -0.001 0.000 0.839 52 A HN 0.195 nan 8.150 nan 0.000 0.454 53 L N -0.611 120.611 121.223 -0.002 0.000 1.990 53 L HA -0.277 4.063 4.340 0.000 0.000 0.213 53 L C 2.659 179.527 176.870 -0.002 0.000 1.072 53 L CA 2.216 57.055 54.840 -0.002 0.000 0.755 53 L CB -0.718 41.341 42.059 -0.001 0.000 0.889 53 L HN 0.533 nan 8.230 nan 0.000 0.432 54 K N 0.375 120.774 120.400 -0.002 0.000 2.077 54 K HA -0.260 4.060 4.320 0.000 0.000 0.213 54 K C 2.108 178.706 176.600 -0.003 0.000 1.051 54 K CA 1.832 58.117 56.287 -0.002 0.000 0.929 54 K CB -0.050 32.449 32.500 -0.002 0.000 0.715 54 K HN 0.168 nan 8.250 nan 0.000 0.451 55 I N 1.265 121.833 120.570 -0.003 0.000 2.110 55 I HA -0.304 3.866 4.170 0.000 0.000 0.236 55 I C 2.622 178.737 176.117 -0.003 0.000 1.068 55 I CA 1.233 62.531 61.300 -0.003 0.000 1.333 55 I CB -1.262 36.736 38.000 -0.003 0.000 1.054 55 I HN 0.392 nan 8.210 nan 0.000 0.402 56 M N 0.125 119.723 119.600 -0.003 0.000 2.270 56 M HA -0.371 4.109 4.480 0.000 0.000 0.254 56 M C 2.487 178.785 176.300 -0.003 0.000 1.072 56 M CA 2.229 57.527 55.300 -0.003 0.000 1.077 56 M CB -0.593 32.006 32.600 -0.002 0.000 1.288 56 M HN 0.160 nan 8.290 nan 0.000 0.424 57 R N 0.235 120.733 120.500 -0.003 0.000 2.122 57 R HA -0.243 4.097 4.340 0.000 0.000 0.236 57 R C 2.049 178.347 176.300 -0.004 0.000 1.129 57 R CA 2.569 58.668 56.100 -0.003 0.000 0.925 57 R CB -0.464 29.834 30.300 -0.003 0.000 0.850 57 R HN 0.156 nan 8.270 nan 0.000 0.431 58 K N 0.100 120.498 120.400 -0.004 0.000 2.281 58 K HA -0.077 4.243 4.320 0.000 0.000 0.203 58 K C 1.460 178.056 176.600 -0.006 0.000 1.046 58 K CA 1.606 57.889 56.287 -0.005 0.000 0.938 58 K CB -0.336 32.161 32.500 -0.005 0.000 0.737 58 K HN 0.331 nan 8.250 nan 0.000 0.458 59 A N 0.693 123.510 122.820 -0.006 0.000 1.823 59 A HA -0.157 4.163 4.320 0.000 0.000 0.214 59 A C 2.088 179.668 177.584 -0.008 0.000 1.225 59 A CA 1.597 53.630 52.037 -0.007 0.000 0.604 59 A CB -1.037 17.959 19.000 -0.006 0.000 0.878 59 A HN 0.539 nan 8.150 nan 0.000 0.450 60 E N -0.222 119.974 120.200 -0.006 0.000 2.119 60 E HA -0.327 4.023 4.350 0.000 0.000 0.221 60 E C 2.164 178.759 176.600 -0.008 0.000 1.062 60 E CA 2.355 58.751 56.400 -0.006 0.000 0.894 60 E CB -0.424 29.273 29.700 -0.004 0.000 0.785 60 E HN 0.511 nan 8.360 nan 0.000 0.472 61 S N -0.431 115.264 115.700 -0.007 0.000 2.378 61 S HA -0.232 4.238 4.470 0.000 0.000 0.229 61 S C 2.045 176.638 174.600 -0.012 0.000 1.052 61 S CA 1.793 59.989 58.200 -0.008 0.000 1.084 61 S CB -0.486 62.710 63.200 -0.007 0.000 0.950 61 S HN 0.412 nan 8.310 nan 0.000 0.440 62 L N 0.678 121.894 121.223 -0.012 0.000 2.046 62 L HA -0.072 4.268 4.340 0.000 0.000 0.208 62 L C 2.363 179.221 176.870 -0.020 0.000 1.077 62 L CA 1.340 56.171 54.840 -0.015 0.000 0.747 62 L CB -0.394 41.657 42.059 -0.014 0.000 0.896 62 L HN 0.428 nan 8.230 nan 0.000 0.432 63 I N -0.219 120.340 120.570 -0.018 0.000 2.068 63 I HA -0.410 3.760 4.170 0.000 0.000 0.238 63 I C 2.075 178.174 176.117 -0.030 0.000 1.046 63 I CA 1.870 63.157 61.300 -0.022 0.000 1.306 63 I CB -0.555 37.436 38.000 -0.015 0.000 1.023 63 I HN 0.366 nan 8.210 nan 0.000 0.399 64 D N 0.757 121.143 120.400 -0.023 0.000 2.218 64 D HA -0.163 4.477 4.640 0.000 0.000 0.204 64 D C 1.988 178.268 176.300 -0.034 0.000 0.976 64 D CA 1.081 55.066 54.000 -0.024 0.000 0.853 64 D CB -0.116 40.676 40.800 -0.012 0.000 0.939 64 D HN 0.446 nan 8.370 nan 0.000 0.481 65 K N 0.641 121.022 120.400 -0.031 0.000 2.362 65 K HA -0.010 4.310 4.320 0.000 0.000 0.200 65 K C 1.954 178.523 176.600 -0.052 0.000 1.046 65 K CA 0.512 56.779 56.287 -0.034 0.000 0.952 65 K CB 0.191 32.676 32.500 -0.024 0.000 0.753 65 K HN 0.018 nan 8.250 nan 0.000 0.466 66 A N 1.324 124.105 122.820 -0.065 0.000 1.943 66 A HA 0.113 4.433 4.320 0.000 0.000 0.213 66 A C 2.344 179.827 177.584 -0.168 0.000 1.181 66 A CA 1.047 53.029 52.037 -0.093 0.000 0.653 66 A CB -0.319 18.636 19.000 -0.075 0.000 0.833 66 A HN 0.245 nan 8.150 nan 0.000 0.451 67 A N 0.600 123.326 122.820 -0.157 0.000 1.978 67 A HA -0.181 4.140 4.320 0.000 0.000 0.220 67 A C 2.046 179.454 177.584 -0.294 0.000 1.170 67 A CA 1.785 53.682 52.037 -0.233 0.000 0.636 67 A CB -0.439 18.512 19.000 -0.081 0.000 0.810 67 A HN 0.552 nan 8.150 nan 0.000 0.448 68 K N -0.275 120.045 120.400 -0.133 0.000 2.009 68 K HA -0.079 4.241 4.320 0.000 0.000 0.210 68 K C 1.493 178.054 176.600 -0.064 0.000 1.049 68 K CA 0.979 57.236 56.287 -0.050 0.000 0.929 68 K CB -0.546 31.940 32.500 -0.024 0.000 0.714 68 K HN 0.458 nan 8.250 nan 0.000 0.440 69 G N 0.185 108.907 108.800 -0.129 0.000 2.508 69 G HA2 0.033 3.993 3.960 0.000 0.000 0.278 69 G HA3 0.033 3.993 3.960 0.000 0.000 0.278 69 G C 0.132 174.965 174.900 -0.110 0.000 1.389 69 G CA -0.538 44.517 45.100 -0.075 0.000 1.050 69 G HN 0.084 nan 8.290 nan 0.000 0.522 70 S N -0.574 115.128 115.700 0.003 0.000 2.803 70 S HA 0.112 4.582 4.470 0.000 0.000 0.228 70 S C 1.539 176.141 174.600 0.003 0.000 0.953 70 S CA 0.168 58.410 58.200 0.071 0.000 0.983 70 S CB -0.090 63.152 63.200 0.071 0.000 0.784 70 S HN 0.529 nan 8.310 nan 0.000 0.498 71 T N 1.886 116.381 114.554 -0.098 0.000 3.356 71 T HA 0.294 4.644 4.350 0.000 0.000 0.220 71 T C 0.729 175.380 174.700 -0.082 0.000 0.963 71 T CA 0.290 62.343 62.100 -0.078 0.000 1.540 71 T CB 0.002 68.818 68.868 -0.088 0.000 1.320 71 T HN 0.173 nan 8.240 nan 0.000 0.448 72 L N 0.230 121.366 121.223 -0.145 0.000 2.416 72 L HA 0.496 4.836 4.340 0.000 0.000 0.263 72 L C 0.343 177.084 176.870 -0.216 0.000 1.065 72 L CA -0.701 54.077 54.840 -0.104 0.000 0.798 72 L CB 1.023 43.038 42.059 -0.073 0.000 1.267 72 L HN 0.485 nan 8.230 nan 0.000 0.467 73 H N -0.817 118.253 119.070 -0.000 0.000 3.868 73 H HA 0.247 4.803 4.556 0.000 0.000 0.349 73 H C -0.435 174.893 175.328 -0.000 0.000 1.536 73 H CA -0.599 55.449 56.048 -0.000 0.000 1.130 73 H CB 0.710 30.472 29.762 0.000 0.000 1.578 73 H HN 0.374 nan 8.280 nan 0.000 0.809 74 K N 0.529 121.047 120.400 0.196 0.000 2.396 74 K HA -0.271 4.049 4.320 0.000 0.000 0.113 74 K C 0.524 177.160 176.600 0.060 0.000 1.338 74 K CA 1.519 57.857 56.287 0.084 0.000 0.695 74 K CB -1.281 31.252 32.500 0.056 0.000 0.482 74 K HN 0.692 nan 8.250 nan 0.000 1.033 75 N N 1.863 120.586 118.700 0.038 0.000 2.535 75 N HA 0.084 4.824 4.740 0.000 0.000 0.203 75 N C 1.254 176.778 175.510 0.024 0.000 1.301 75 N CA 0.566 53.632 53.050 0.026 0.000 0.859 75 N CB 0.012 38.510 38.487 0.018 0.000 1.055 75 N HN 0.500 nan 8.380 nan 0.000 0.457 76 A N 1.879 124.719 122.820 0.032 0.000 1.838 76 A HA 0.140 4.460 4.320 0.000 0.000 0.215 76 A C 2.431 180.021 177.584 0.010 0.000 1.273 76 A CA 1.252 53.302 52.037 0.021 0.000 0.602 76 A CB -1.083 17.933 19.000 0.027 0.000 0.934 76 A HN 0.266 nan 8.150 nan 0.000 0.461 77 A N -0.091 122.732 122.820 0.004 0.000 1.881 77 A HA -0.084 4.236 4.320 0.000 0.000 0.219 77 A C 2.562 180.148 177.584 0.003 0.000 1.215 77 A CA 3.418 55.452 52.037 -0.004 0.000 0.648 77 A CB -1.487 17.508 19.000 -0.009 0.000 0.832 77 A HN 1.469 nan 8.150 nan 0.000 0.455 78 A N -0.722 122.104 122.820 0.011 0.000 1.915 78 A HA -0.317 4.003 4.320 0.000 0.000 0.220 78 A C 2.287 179.875 177.584 0.007 0.000 1.198 78 A CA 2.527 54.570 52.037 0.010 0.000 0.647 78 A CB -0.600 18.410 19.000 0.015 0.000 0.825 78 A HN 0.628 nan 8.150 nan 0.000 0.456 79 R N -1.214 119.291 120.500 0.008 0.000 2.062 79 R HA -0.104 4.236 4.340 0.000 0.000 0.229 79 R C 2.516 178.818 176.300 0.003 0.000 1.128 79 R CA 1.021 57.124 56.100 0.006 0.000 0.960 79 R CB -0.196 30.108 30.300 0.007 0.000 0.855 79 R HN 0.450 nan 8.270 nan 0.000 0.432 80 R N 1.168 121.669 120.500 0.001 0.000 2.122 80 R HA -0.199 4.141 4.340 0.000 0.000 0.236 80 R C 2.159 178.458 176.300 -0.001 0.000 1.129 80 R CA 2.010 58.109 56.100 -0.001 0.000 0.925 80 R CB -0.712 29.586 30.300 -0.004 0.000 0.850 80 R HN 0.282 nan 8.270 nan 0.000 0.431 81 K N 0.896 121.295 120.400 -0.001 0.000 2.000 81 K HA -0.177 4.143 4.320 0.000 0.000 0.218 81 K C 2.305 178.905 176.600 0.001 0.000 1.053 81 K CA 2.354 58.641 56.287 -0.000 0.000 0.946 81 K CB -0.476 32.025 32.500 0.000 0.000 0.723 81 K HN 0.321 nan 8.250 nan 0.000 0.446 82 S N 1.117 116.818 115.700 0.002 0.000 2.400 82 S HA -0.259 4.212 4.470 0.000 0.000 0.234 82 S C 1.958 176.559 174.600 0.002 0.000 1.049 82 S CA 1.564 59.765 58.200 0.002 0.000 1.039 82 S CB -0.424 62.778 63.200 0.003 0.000 0.856 82 S HN 0.283 nan 8.310 nan 0.000 0.465 83 R N -0.015 120.486 120.500 0.001 0.000 2.128 83 R HA 0.307 4.648 4.340 0.000 0.000 0.211 83 R C 2.436 178.736 176.300 0.000 0.000 1.067 83 R CA 0.510 56.610 56.100 0.001 0.000 1.010 83 R CB -0.504 29.796 30.300 0.001 0.000 0.922 83 R HN 0.302 nan 8.270 nan 0.000 0.457 84 L N 2.144 123.367 121.223 -0.000 0.000 1.924 84 L HA -0.222 4.118 4.340 0.000 0.000 0.222 84 L C 2.374 179.244 176.870 -0.001 0.000 1.081 84 L CA 2.232 57.071 54.840 -0.001 0.000 0.780 84 L CB -0.774 41.284 42.059 -0.002 0.000 0.891 84 L HN 0.247 nan 8.230 nan 0.000 0.434 85 M N -1.019 118.581 119.600 -0.001 0.000 2.149 85 M HA -0.234 4.246 4.480 0.000 0.000 0.261 85 M C 2.312 178.612 176.300 -0.000 0.000 1.064 85 M CA 1.960 57.259 55.300 -0.001 0.000 1.102 85 M CB -1.020 31.580 32.600 -0.000 0.000 1.369 85 M HN 0.233 nan 8.290 nan 0.000 0.408 86 R N 1.266 121.766 120.500 0.000 0.000 2.134 86 R HA -0.244 4.096 4.340 0.000 0.000 0.248 86 R C 2.225 178.525 176.300 0.000 0.000 1.143 86 R CA 2.549 58.650 56.100 0.000 0.000 0.957 86 R CB -0.246 30.055 30.300 0.001 0.000 0.867 86 R HN 0.361 nan 8.270 nan 0.000 0.441 87 K N -0.100 120.300 120.400 -0.000 0.000 2.062 87 K HA -0.038 4.282 4.320 0.000 0.000 0.205 87 K C 1.915 178.514 176.600 -0.000 0.000 1.051 87 K CA 1.443 57.729 56.287 -0.000 0.000 0.941 87 K CB -0.211 32.289 32.500 -0.000 0.000 0.719 87 K HN 0.094 nan 8.250 nan 0.000 0.440 88 V N 1.237 121.151 119.914 -0.001 0.000 2.252 88 V HA -0.313 3.807 4.120 0.000 0.000 0.249 88 V C 2.569 178.662 176.094 -0.001 0.000 1.056 88 V CA 2.417 64.716 62.300 -0.001 0.000 1.022 88 V CB -0.595 31.227 31.823 -0.001 0.000 0.641 88 V HN 0.410 nan 8.190 nan 0.000 0.445 89 R N 0.037 120.536 120.500 -0.000 0.000 2.080 89 R HA -0.198 4.142 4.340 0.000 0.000 0.236 89 R C 2.181 178.481 176.300 -0.000 0.000 1.137 89 R CA 1.832 57.932 56.100 -0.000 0.000 0.943 89 R CB -0.285 30.015 30.300 -0.000 0.000 0.846 89 R HN 0.582 nan 8.270 nan 0.000 0.431 90 Q N -0.118 119.682 119.800 -0.000 0.000 2.518 90 Q HA -0.022 4.318 4.340 0.000 0.000 0.217 90 Q C 1.138 177.138 176.000 -0.000 0.000 0.974 90 Q CA 0.325 56.128 55.803 0.000 0.000 0.971 90 Q CB 0.301 29.039 28.738 0.000 0.000 0.988 90 Q HN 0.456 nan 8.270 nan 0.000 0.536 91 L N -1.867 119.356 121.223 -0.000 0.000 2.713 91 L HA 0.066 4.406 4.340 0.000 0.000 0.223 91 L C 1.486 178.356 176.870 -0.000 0.000 1.040 91 L CA 0.120 54.959 54.840 -0.000 0.000 0.894 91 L CB 0.188 42.247 42.059 -0.000 0.000 1.361 91 L HN 0.192 nan 8.230 nan 0.000 0.490 92 L N 1.096 122.319 121.223 -0.000 0.000 2.362 92 L HA -0.131 4.209 4.340 0.000 0.000 0.219 92 L C 2.139 179.009 176.870 -0.000 0.000 1.134 92 L CA 0.643 55.483 54.840 -0.000 0.000 0.807 92 L CB -0.322 41.737 42.059 -0.000 0.000 0.927 92 L HN 0.350 nan 8.230 nan 0.000 0.447 93 E N 1.377 121.577 120.200 -0.000 0.000 2.461 93 E HA -0.106 4.244 4.350 0.000 0.000 0.196 93 E C 0.809 177.409 176.600 -0.000 0.000 1.129 93 E CA 0.587 56.987 56.400 -0.000 0.000 0.902 93 E CB 0.014 29.715 29.700 -0.000 0.000 0.963 93 E HN 0.316 nan 8.360 nan 0.000 0.503 94 A N 0.333 123.153 122.820 -0.000 0.000 2.988 94 A HA 0.663 4.983 4.320 0.000 0.000 0.288 94 A C 1.190 178.774 177.584 -0.000 0.000 1.385 94 A CA 0.419 52.456 52.037 -0.000 0.000 1.001 94 A CB -0.460 18.540 19.000 -0.000 0.000 1.071 94 A HN 0.653 nan 8.150 nan 0.000 0.608 95 A N -1.573 121.247 122.820 -0.000 0.000 3.269 95 A HA -0.157 4.163 4.320 0.000 0.000 0.213 95 A C 2.353 179.937 177.584 -0.000 0.000 0.724 95 A CA 1.106 53.143 52.037 -0.000 0.000 1.874 95 A CB -2.130 16.870 19.000 -0.000 0.000 0.916 95 A HN 1.825 nan 8.150 nan 0.000 0.648 96 G N 0.231 109.031 108.800 -0.000 0.000 2.556 96 G HA2 0.289 4.249 3.960 0.000 0.000 0.220 96 G HA3 0.289 4.249 3.960 0.000 0.000 0.220 96 G C 1.450 176.350 174.900 -0.000 0.000 1.156 96 G CA 2.852 47.952 45.100 -0.000 0.000 0.766 96 G HN 2.807 nan 8.290 nan 0.000 0.583 97 A N -1.091 121.729 122.820 -0.000 0.000 2.379 97 A HA 0.095 4.415 4.320 0.000 0.000 0.665 97 A C -1.732 175.852 177.584 -0.000 0.000 0.178 97 A CA 0.359 52.396 52.037 -0.000 0.000 0.125 97 A CB -1.178 17.822 19.000 -0.000 0.000 3.856 97 A HN 0.292 nan 8.150 nan 0.000 0.531 98 P HA 0.110 nan 4.420 nan 0.000 0.233 98 P C 1.120 178.420 177.300 -0.000 0.000 1.576 98 P CA 0.209 63.309 63.100 -0.000 0.000 0.962 98 P CB -0.242 31.458 31.700 -0.000 0.000 1.859 99 L N -0.726 120.497 121.223 -0.000 0.000 2.191 99 L HA -0.116 4.224 4.340 0.000 0.000 0.212 99 L C 0.860 177.730 176.870 -0.000 0.000 1.103 99 L CA 1.088 55.928 54.840 -0.000 0.000 0.769 99 L CB -0.289 41.770 42.059 -0.000 0.000 0.908 99 L HN 0.152 nan 8.230 nan 0.000 0.438 100 I N 0.444 121.014 120.570 -0.001 0.000 2.442 100 I HA 0.192 4.362 4.170 0.000 0.000 0.279 100 I C 0.940 177.056 176.117 -0.001 0.000 1.081 100 I CA -0.311 60.988 61.300 -0.001 0.000 1.197 100 I CB 0.776 38.776 38.000 -0.001 0.000 1.394 100 I HN -0.112 nan 8.210 nan 0.000 0.488 101 G N 4.744 113.544 108.800 -0.001 0.000 2.477 101 G HA2 0.197 4.157 3.960 0.000 0.000 0.290 101 G HA3 0.197 4.157 3.960 0.000 0.000 0.290 101 G C 0.672 175.572 174.900 -0.001 0.000 0.700 101 G CA 0.459 45.559 45.100 -0.000 0.000 1.304 101 G HN 0.706 nan 8.290 nan 0.000 0.289 102 G N 1.293 110.093 108.800 -0.001 0.000 2.702 102 G HA2 0.523 4.483 3.960 0.000 0.000 0.254 102 G HA3 0.523 4.483 3.960 0.000 0.000 0.254 102 G C 1.426 176.326 174.900 -0.001 0.000 1.380 102 G CA 0.158 45.258 45.100 -0.001 0.000 1.042 102 G HN 0.770 nan 8.290 nan 0.000 0.557 103 G N -0.704 108.095 108.800 -0.001 0.000 2.545 103 G HA2 -0.186 3.774 3.960 0.000 0.000 0.222 103 G HA3 -0.186 3.774 3.960 0.000 0.000 0.222 103 G C 0.907 175.807 174.900 -0.000 0.000 1.126 103 G CA 0.599 45.699 45.100 -0.001 0.000 0.754 103 G HN 0.441 nan 8.290 nan 0.000 0.583 104 L N 2.101 123.324 121.223 -0.000 0.000 2.367 104 L HA 0.371 4.711 4.340 0.000 0.000 0.275 104 L C 0.515 177.385 176.870 -0.000 0.000 1.129 104 L CA -0.568 54.272 54.840 -0.000 0.000 0.839 104 L CB 1.037 43.096 42.059 -0.000 0.000 1.133 104 L HN 0.181 nan 8.230 nan 0.000 0.453 105 S N 4.396 120.096 115.700 0.000 0.000 2.489 105 S HA 0.661 5.131 4.470 0.000 0.000 0.277 105 S C 0.215 174.815 174.600 0.000 0.000 1.230 105 S CA -0.703 57.497 58.200 0.000 0.000 1.053 105 S CB 1.440 64.640 63.200 0.000 0.000 0.955 105 S HN 0.809 nan 8.310 nan 0.000 0.488 106 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