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 2ckl_1_B DATA FIRST_RESID 15 DATA SEQUENCE KTWELSLYEL QRTPQEAITD GLEIVXXXXS LHSELMCPIC LDMLKNTMTT DATA SEQUENCE KECLHRFCAD CIITALRSGN KECPTCRKKL VSKRSLRPDP NFDALISKIY 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.470 176.600 -0.216 0.000 0.988 15 K CA 0.000 56.049 56.287 -0.397 0.000 0.838 15 K CB 0.000 31.942 32.500 -0.931 0.000 1.064 16 T N -0.852 113.598 114.554 -0.173 0.000 3.081 16 T HA 0.027 4.377 4.350 0.002 0.000 0.255 16 T C -0.171 174.609 174.700 0.134 0.000 1.113 16 T CA 0.782 62.882 62.100 -0.000 0.000 1.082 16 T CB -0.417 68.449 68.868 -0.003 0.000 0.939 16 T HN 0.496 nan 8.240 nan 0.000 0.506 17 W N 2.052 123.356 121.300 0.006 0.000 4.849 17 W HA -0.173 4.488 4.660 0.001 0.000 0.358 17 W C 0.192 176.716 176.519 0.007 0.000 1.331 17 W CA 0.181 57.530 57.345 0.007 0.000 0.844 17 W CB -2.187 27.276 29.460 0.004 0.000 2.434 17 W HN 0.415 nan 8.180 nan 0.000 1.458 18 E N 0.973 121.244 120.200 0.119 0.000 2.384 18 E HA 0.308 4.659 4.350 0.002 0.000 0.266 18 E C 0.291 176.941 176.600 0.084 0.000 1.012 18 E CA -0.317 56.135 56.400 0.086 0.000 0.901 18 E CB 0.405 30.129 29.700 0.040 0.000 0.967 18 E HN 0.184 nan 8.360 nan 0.000 0.435 19 L N 3.799 125.071 121.223 0.080 0.000 2.312 19 L HA 0.236 4.577 4.340 0.002 0.000 0.281 19 L C 0.587 177.491 176.870 0.056 0.000 1.070 19 L CA -0.743 54.141 54.840 0.074 0.000 0.805 19 L CB 1.437 43.532 42.059 0.060 0.000 1.174 19 L HN 0.619 nan 8.230 nan 0.000 0.434 20 S N 2.446 118.187 115.700 0.068 0.000 2.600 20 S HA 0.239 4.710 4.470 0.002 0.000 0.265 20 S C 1.221 175.861 174.600 0.066 0.000 1.325 20 S CA -0.697 57.547 58.200 0.073 0.000 1.002 20 S CB 0.873 64.138 63.200 0.109 0.000 0.921 20 S HN 0.588 nan 8.310 nan 0.000 0.554 21 L N 0.269 121.532 121.223 0.067 0.000 2.043 21 L HA -0.144 4.197 4.340 0.002 0.000 0.212 21 L C 2.467 179.373 176.870 0.060 0.000 1.075 21 L CA 2.142 57.014 54.840 0.054 0.000 0.752 21 L CB -0.781 41.312 42.059 0.056 0.000 0.891 21 L HN 0.896 nan 8.230 nan 0.000 0.432 22 Y N 0.999 121.307 120.300 0.013 0.000 2.145 22 Y HA -0.261 4.290 4.550 0.001 0.000 0.286 22 Y C 2.456 178.366 175.900 0.017 0.000 1.145 22 Y CA 1.790 59.898 58.100 0.013 0.000 1.148 22 Y CB -0.226 38.242 38.460 0.013 0.000 0.981 22 Y HN 0.168 nan 8.280 nan 0.000 0.507 23 E N 0.293 120.444 120.200 -0.082 0.000 2.077 23 E HA -0.210 4.141 4.350 0.002 0.000 0.193 23 E C 2.120 178.623 176.600 -0.162 0.000 0.989 23 E CA 1.548 57.867 56.400 -0.134 0.000 0.800 23 E CB -0.342 29.392 29.700 0.057 0.000 0.746 23 E HN 0.510 nan 8.360 nan 0.000 0.452 24 L N 0.493 121.659 121.223 -0.095 0.000 2.353 24 L HA -0.207 4.134 4.340 0.002 0.000 0.220 24 L C 1.927 178.730 176.870 -0.112 0.000 1.133 24 L CA 1.020 55.816 54.840 -0.074 0.000 0.798 24 L CB -0.194 41.845 42.059 -0.032 0.000 0.922 24 L HN 0.229 nan 8.230 nan 0.000 0.445 25 Q N -0.436 119.250 119.800 -0.190 0.000 2.149 25 Q HA 0.112 4.453 4.340 0.002 0.000 0.221 25 Q C 0.529 176.378 176.000 -0.251 0.000 0.807 25 Q CA -0.492 55.207 55.803 -0.173 0.000 1.000 25 Q CB 0.001 28.667 28.738 -0.120 0.000 1.157 25 Q HN 0.359 nan 8.270 nan 0.000 0.487 26 R N 0.608 120.865 120.500 -0.405 0.000 2.734 26 R HA 0.398 4.739 4.340 0.002 0.000 0.266 26 R C -0.362 175.834 176.300 -0.173 0.000 1.044 26 R CA 0.603 56.445 56.100 -0.430 0.000 1.128 26 R CB 0.140 30.125 30.300 -0.525 0.000 1.010 26 R HN 0.171 nan 8.270 nan 0.000 0.461 27 T N -0.840 113.660 114.554 -0.090 0.000 2.926 27 T HA 0.535 4.886 4.350 0.002 0.000 0.289 27 T C -2.421 172.275 174.700 -0.005 0.000 1.054 27 T CA -2.046 60.031 62.100 -0.038 0.000 1.015 27 T CB 1.431 70.287 68.868 -0.020 0.000 1.167 27 T HN 0.511 nan 8.240 nan 0.000 0.526 28 P HA 0.211 nan 4.420 nan 0.000 0.269 28 P C -0.594 176.719 177.300 0.023 0.000 1.215 28 P CA -0.427 62.679 63.100 0.011 0.000 0.780 28 P CB 0.276 31.979 31.700 0.005 0.000 0.898 29 Q N 2.297 122.114 119.800 0.029 0.000 2.406 29 Q HA 0.127 4.468 4.340 0.002 0.000 0.242 29 Q C 0.048 176.059 176.000 0.018 0.000 1.036 29 Q CA -0.101 55.719 55.803 0.029 0.000 0.904 29 Q CB 0.613 29.373 28.738 0.036 0.000 1.244 29 Q HN 0.425 nan 8.270 nan 0.000 0.478 30 E N 1.013 121.222 120.200 0.015 0.000 2.404 30 E HA 0.232 4.583 4.350 0.002 0.000 0.261 30 E C -0.089 176.515 176.600 0.006 0.000 1.074 30 E CA -0.166 56.239 56.400 0.009 0.000 0.917 30 E CB 0.708 30.413 29.700 0.007 0.000 0.965 30 E HN 0.526 nan 8.360 nan 0.000 0.433 31 A N 2.620 125.441 122.820 0.003 0.000 2.425 31 A HA 0.219 4.540 4.320 0.002 0.000 0.242 31 A C 0.350 177.933 177.584 -0.001 0.000 1.077 31 A CA -0.203 51.834 52.037 -0.000 0.000 0.781 31 A CB -0.007 18.991 19.000 -0.003 0.000 1.020 31 A HN 0.546 nan 8.150 nan 0.000 0.494 32 I N 1.847 122.415 120.570 -0.004 0.000 2.312 32 I HA 0.194 4.364 4.170 0.002 0.000 0.291 32 I C 1.138 177.250 176.117 -0.008 0.000 1.031 32 I CA 0.175 61.472 61.300 -0.005 0.000 1.293 32 I CB 1.348 39.344 38.000 -0.007 0.000 1.403 32 I HN 0.840 nan 8.210 nan 0.000 0.484 33 T N -0.513 114.037 114.554 -0.007 0.000 3.040 33 T HA 0.197 4.548 4.350 0.002 0.000 0.266 33 T C 0.479 175.175 174.700 -0.008 0.000 1.005 33 T CA -0.455 61.640 62.100 -0.008 0.000 0.906 33 T CB -0.001 68.863 68.868 -0.006 0.000 1.082 33 T HN 0.354 nan 8.240 nan 0.000 0.531 34 D N 1.535 121.930 120.400 -0.008 0.000 2.377 34 D HA 0.280 4.921 4.640 0.002 0.000 0.245 34 D C 1.248 177.541 176.300 -0.011 0.000 1.196 34 D CA 0.097 54.092 54.000 -0.009 0.000 0.962 34 D CB 1.046 41.841 40.800 -0.008 0.000 1.127 34 D HN 0.339 nan 8.370 nan 0.000 0.471 35 G N 0.592 109.385 108.800 -0.011 0.000 3.061 35 G HA2 -0.027 3.934 3.960 0.002 0.000 0.208 35 G HA3 -0.027 3.934 3.960 0.002 0.000 0.208 35 G C 0.888 175.778 174.900 -0.016 0.000 1.175 35 G CA -0.266 44.826 45.100 -0.014 0.000 0.812 35 G HN 0.419 nan 8.290 nan 0.000 0.523 36 L N 1.035 122.249 121.223 -0.015 0.000 2.737 36 L HA 0.057 4.398 4.340 0.002 0.000 0.279 36 L C 0.110 176.967 176.870 -0.022 0.000 1.200 36 L CA 0.119 54.949 54.840 -0.017 0.000 0.952 36 L CB 0.307 42.357 42.059 -0.015 0.000 1.240 36 L HN 0.253 nan 8.230 nan 0.000 0.486 37 E N 4.740 124.926 120.200 -0.023 0.000 2.314 37 E HA 0.407 4.758 4.350 0.002 0.000 0.262 37 E C -0.902 175.678 176.600 -0.033 0.000 1.093 37 E CA -0.815 55.567 56.400 -0.030 0.000 0.908 37 E CB 2.076 31.759 29.700 -0.028 0.000 1.091 37 E HN 0.492 nan 8.360 nan 0.000 0.425 38 I N 1.502 122.046 120.570 -0.044 0.000 2.509 38 I HA 0.159 4.330 4.170 0.002 0.000 0.293 38 I C -0.263 175.821 176.117 -0.055 0.000 1.020 38 I CA -0.597 60.674 61.300 -0.049 0.000 1.088 38 I CB 1.785 39.750 38.000 -0.059 0.000 1.267 38 I HN 0.314 nan 8.210 nan 0.000 0.430 45 L N 3.756 125.076 121.223 0.162 0.000 2.818 45 L HA 0.399 4.740 4.340 0.002 0.000 0.243 45 L C 1.681 178.713 176.870 0.271 0.000 1.185 45 L CA 0.614 55.579 54.840 0.209 0.000 0.988 45 L CB -1.629 40.542 42.059 0.186 0.000 1.292 45 L HN 0.684 nan 8.230 nan 0.000 0.519 46 H N -1.387 117.721 119.070 0.064 0.000 2.299 46 H HA -0.068 4.490 4.556 0.002 0.000 0.302 46 H C 1.860 177.208 175.328 0.033 0.000 1.078 46 H CA 1.114 57.182 56.048 0.034 0.000 1.323 46 H CB -0.192 29.579 29.762 0.015 0.000 1.381 46 H HN 0.287 nan 8.280 nan 0.000 0.498 47 S N 0.230 115.898 115.700 -0.054 0.000 2.805 47 S HA -0.015 4.456 4.470 0.002 0.000 0.230 47 S C 0.795 175.404 174.600 0.015 0.000 0.968 47 S CA 0.901 59.040 58.200 -0.102 0.000 0.976 47 S CB -0.047 63.041 63.200 -0.186 0.000 0.787 47 S HN 0.518 nan 8.310 nan 0.000 0.533 48 E N 0.099 120.354 120.200 0.093 0.000 2.502 48 E HA 0.383 4.734 4.350 0.002 0.000 0.206 48 E C 1.166 177.900 176.600 0.223 0.000 0.821 48 E CA 0.084 56.570 56.400 0.145 0.000 1.354 48 E CB 0.124 29.919 29.700 0.158 0.000 1.336 48 E HN 0.377 nan 8.360 nan 0.000 0.675 49 L N 0.940 122.279 121.223 0.194 0.000 2.667 49 L HA 0.405 4.746 4.340 0.002 0.000 0.232 49 L C 0.412 177.366 176.870 0.141 0.000 1.138 49 L CA -0.158 54.813 54.840 0.218 0.000 0.921 49 L CB 0.232 42.401 42.059 0.184 0.000 1.180 49 L HN 0.140 nan 8.230 nan 0.000 0.487 50 M N 0.450 120.106 119.600 0.092 0.000 2.209 50 M HA 0.249 4.730 4.480 0.002 0.000 0.355 50 M C -0.326 175.987 176.300 0.022 0.000 1.171 50 M CA -0.349 54.978 55.300 0.045 0.000 1.069 50 M CB 1.765 34.386 32.600 0.035 0.000 1.622 50 M HN 0.090 nan 8.290 nan 0.000 0.459 51 C N 8.782 128.100 119.300 0.030 0.000 2.648 51 C HA 0.281 4.742 4.460 0.002 0.000 0.415 51 C C -1.018 174.001 174.990 0.048 0.000 1.366 51 C CA -1.125 57.916 59.018 0.039 0.000 1.756 51 C CB 0.138 27.930 27.740 0.086 0.000 2.549 51 C HN 0.775 nan 8.230 nan 0.000 0.597 52 P HA -0.040 nan 4.420 nan 0.000 0.233 52 P C 1.324 178.688 177.300 0.106 0.000 1.167 52 P CA 1.323 64.462 63.100 0.065 0.000 0.770 52 P CB 0.126 31.860 31.700 0.057 0.000 0.837 53 I N 0.593 121.257 120.570 0.156 0.000 2.260 53 I HA -0.143 4.028 4.170 0.002 0.000 0.237 53 I C 2.540 178.692 176.117 0.058 0.000 1.075 53 I CA 1.501 62.861 61.300 0.100 0.000 1.376 53 I CB -0.793 37.264 38.000 0.096 0.000 1.107 53 I HN 0.045 nan 8.210 nan 0.000 0.420 54 C N 0.052 119.387 119.300 0.059 0.000 2.626 54 C HA 0.342 4.803 4.460 0.002 0.000 0.266 54 C C 1.666 176.673 174.990 0.029 0.000 1.317 54 C CA -0.781 58.259 59.018 0.036 0.000 1.716 54 C CB -1.291 26.470 27.740 0.035 0.000 1.819 54 C HN 0.588 nan 8.230 nan 0.000 0.578 55 L N 0.535 121.778 121.223 0.033 0.000 4.312 55 L HA -0.222 4.119 4.340 0.002 0.000 0.427 55 L C 0.145 177.024 176.870 0.015 0.000 1.149 55 L CA 1.135 55.988 54.840 0.021 0.000 0.978 55 L CB -1.724 40.344 42.059 0.015 0.000 1.963 55 L HN 0.568 nan 8.230 nan 0.000 0.970 56 D N -0.488 119.921 120.400 0.016 0.000 2.440 56 D HA 0.430 5.071 4.640 0.002 0.000 0.258 56 D C 0.118 176.419 176.300 0.002 0.000 1.092 56 D CA -0.581 53.420 54.000 0.002 0.000 1.016 56 D CB 1.179 41.981 40.800 0.004 0.000 1.141 56 D HN 0.050 nan 8.370 nan 0.000 0.552 57 M N 1.235 120.820 119.600 -0.025 0.000 2.228 57 M HA 0.202 4.683 4.480 0.002 0.000 0.351 57 M C -0.491 175.824 176.300 0.025 0.000 1.233 57 M CA -0.265 55.021 55.300 -0.024 0.000 1.129 57 M CB 0.437 32.974 32.600 -0.105 0.000 1.604 57 M HN 0.244 nan 8.290 nan 0.000 0.457 58 L N 5.219 126.482 121.223 0.067 0.000 2.540 58 L HA 0.057 4.398 4.340 0.002 0.000 0.276 58 L C 0.088 177.013 176.870 0.091 0.000 1.212 58 L CA 0.692 55.589 54.840 0.095 0.000 0.893 58 L CB -0.036 42.115 42.059 0.153 0.000 1.138 58 L HN 0.621 nan 8.230 nan 0.000 0.491 59 K N 3.453 123.901 120.400 0.080 0.000 2.378 59 K HA 0.273 4.594 4.320 0.002 0.000 0.252 59 K C -0.446 176.200 176.600 0.075 0.000 0.931 59 K CA -0.776 55.554 56.287 0.071 0.000 0.794 59 K CB 1.140 33.671 32.500 0.051 0.000 1.181 59 K HN 0.596 nan 8.250 nan 0.000 0.425 60 N N 1.819 120.564 118.700 0.074 0.000 2.650 60 N HA -0.160 4.581 4.740 0.002 0.000 0.272 60 N C -1.244 174.314 175.510 0.080 0.000 1.058 60 N CA 0.958 54.050 53.050 0.071 0.000 0.765 60 N CB -0.785 37.735 38.487 0.055 0.000 0.902 60 N HN 0.545 nan 8.380 nan 0.000 0.551 61 T N 1.899 116.511 114.554 0.098 0.000 2.908 61 T HA 0.090 4.441 4.350 0.002 0.000 0.301 61 T C 0.732 175.468 174.700 0.060 0.000 1.019 61 T CA 0.153 62.303 62.100 0.085 0.000 1.152 61 T CB 0.339 69.275 68.868 0.114 0.000 0.966 61 T HN 0.177 nan 8.240 nan 0.000 0.540 62 M N 2.877 122.519 119.600 0.070 0.000 2.456 62 M HA 0.401 4.882 4.480 0.002 0.000 0.324 62 M C -0.021 176.323 176.300 0.073 0.000 1.124 62 M CA -0.558 54.787 55.300 0.075 0.000 0.959 62 M CB 1.898 34.561 32.600 0.105 0.000 1.692 62 M HN 0.457 nan 8.290 nan 0.000 0.444 63 T N 1.315 115.893 114.554 0.040 0.000 2.841 63 T HA 0.427 4.778 4.350 0.002 0.000 0.285 63 T C -0.015 174.714 174.700 0.050 0.000 0.991 63 T CA -0.676 61.425 62.100 0.001 0.000 0.966 63 T CB 1.390 70.206 68.868 -0.087 0.000 0.962 63 T HN 0.765 nan 8.240 nan 0.000 0.438 64 T N 1.409 116.022 114.554 0.099 0.000 2.928 64 T HA 0.218 4.569 4.350 0.002 0.000 0.305 64 T C 1.257 175.959 174.700 0.004 0.000 1.035 64 T CA -0.463 61.684 62.100 0.078 0.000 1.145 64 T CB 0.901 69.846 68.868 0.128 0.000 0.963 64 T HN 0.528 nan 8.240 nan 0.000 0.545 65 K N 1.308 121.710 120.400 0.005 0.000 2.025 65 K HA -0.083 4.238 4.320 0.002 0.000 0.207 65 K C 2.378 178.965 176.600 -0.022 0.000 1.049 65 K CA 1.051 57.333 56.287 -0.010 0.000 0.933 65 K CB 0.017 32.516 32.500 -0.002 0.000 0.714 65 K HN 0.569 nan 8.250 nan 0.000 0.438 66 E N 0.023 120.212 120.200 -0.018 0.000 2.106 66 E HA -0.140 4.211 4.350 0.002 0.000 0.192 66 E C 1.921 178.483 176.600 -0.062 0.000 0.984 66 E CA 1.345 57.733 56.400 -0.022 0.000 0.806 66 E CB 0.049 29.744 29.700 -0.007 0.000 0.750 66 E HN 0.503 nan 8.360 nan 0.000 0.458 67 C N -1.631 117.590 119.300 -0.132 0.000 3.491 67 C HA 0.456 4.917 4.460 0.002 0.000 0.298 67 C C 1.055 175.725 174.990 -0.533 0.000 1.424 67 C CA -0.711 58.113 59.018 -0.323 0.000 1.772 67 C CB -0.625 26.897 27.740 -0.363 0.000 2.447 67 C HN 0.332 nan 8.230 nan 0.000 0.670 68 L N 1.068 122.119 121.223 -0.287 0.000 3.660 68 L HA -0.222 4.119 4.340 0.002 0.000 0.440 68 L C -0.447 176.278 176.870 -0.243 0.000 1.262 68 L CA 0.875 55.583 54.840 -0.219 0.000 0.837 68 L CB -2.354 39.618 42.059 -0.144 0.000 1.689 68 L HN 0.718 nan 8.230 nan 0.000 0.890 69 H N -0.615 118.395 119.070 -0.099 0.000 2.459 69 H HA 0.611 5.168 4.556 0.002 0.000 0.332 69 H C 0.320 175.339 175.328 -0.515 0.000 1.094 69 H CA -0.901 54.983 56.048 -0.273 0.000 1.224 69 H CB 1.101 30.794 29.762 -0.115 0.000 1.449 69 H HN 0.168 nan 8.280 nan 0.000 0.484 70 R N 2.360 122.457 120.500 -0.672 0.000 2.532 70 R HA 0.494 4.835 4.340 0.002 0.000 0.295 70 R C -1.334 174.391 176.300 -0.959 0.000 0.968 70 R CA -0.481 55.236 56.100 -0.637 0.000 0.916 70 R CB 1.072 31.035 30.300 -0.562 0.000 1.124 70 R HN 0.413 nan 8.270 nan 0.000 0.463 71 F N -0.224 119.708 119.950 -0.031 0.000 2.654 71 F HA 0.316 4.844 4.527 0.001 0.000 0.308 71 F C -0.367 175.435 175.800 0.004 0.000 1.108 71 F CA -1.064 56.932 58.000 -0.006 0.000 0.957 71 F CB 0.984 39.982 39.000 -0.002 0.000 1.309 71 F HN 0.401 nan 8.300 nan 0.000 0.446 72 C N 1.769 121.191 119.300 0.204 0.000 2.657 72 C HA 0.383 4.843 4.460 0.002 0.000 0.420 72 C C 1.921 176.983 174.990 0.119 0.000 1.323 72 C CA 0.216 59.311 59.018 0.128 0.000 1.894 72 C CB 0.101 27.898 27.740 0.094 0.000 2.681 72 C HN 1.027 nan 8.230 nan 0.000 0.613 73 A N 2.225 125.097 122.820 0.085 0.000 1.859 73 A HA -0.204 4.117 4.320 0.002 0.000 0.217 73 A C 1.815 179.425 177.584 0.043 0.000 1.198 73 A CA 2.354 54.428 52.037 0.063 0.000 0.629 73 A CB -0.664 18.365 19.000 0.049 0.000 0.830 73 A HN 0.899 nan 8.150 nan 0.000 0.446 74 D N -0.710 119.712 120.400 0.038 0.000 2.149 74 D HA -0.130 4.510 4.640 0.002 0.000 0.198 74 D C 1.949 178.258 176.300 0.015 0.000 0.990 74 D CA 1.367 55.381 54.000 0.023 0.000 0.839 74 D CB -0.697 40.116 40.800 0.023 0.000 0.948 74 D HN 0.470 nan 8.370 nan 0.000 0.460 75 C N -0.021 119.296 119.300 0.029 0.000 2.453 75 C HA -0.025 4.436 4.460 0.002 0.000 0.277 75 C C 2.625 177.589 174.990 -0.044 0.000 1.262 75 C CA -0.171 58.855 59.018 0.013 0.000 1.718 75 C CB -0.743 27.033 27.740 0.060 0.000 2.031 75 C HN 0.292 nan 8.230 nan 0.000 0.480 76 I N 0.778 121.317 120.570 -0.053 0.000 2.353 76 I HA -0.079 4.091 4.170 0.002 0.000 0.248 76 I C 2.131 178.183 176.117 -0.108 0.000 1.119 76 I CA 1.480 62.676 61.300 -0.173 0.000 1.417 76 I CB -0.432 37.451 38.000 -0.196 0.000 1.078 76 I HN 0.282 nan 8.210 nan 0.000 0.421 77 I N -0.153 120.389 120.570 -0.048 0.000 2.208 77 I HA -0.332 3.839 4.170 0.002 0.000 0.245 77 I C 2.261 178.354 176.117 -0.040 0.000 1.097 77 I CA 1.801 63.080 61.300 -0.034 0.000 1.363 77 I CB -0.752 37.241 38.000 -0.012 0.000 1.051 77 I HN 0.218 nan 8.210 nan 0.000 0.413 78 T N 0.818 115.350 114.554 -0.037 0.000 2.684 78 T HA -0.195 4.155 4.350 0.002 0.000 0.267 78 T C 2.043 176.713 174.700 -0.050 0.000 1.036 78 T CA 1.533 63.612 62.100 -0.035 0.000 1.148 78 T CB -0.346 68.507 68.868 -0.024 0.000 0.863 78 T HN 0.496 nan 8.240 nan 0.000 0.436 79 A N 1.292 124.066 122.820 -0.078 0.000 1.858 79 A HA -0.009 4.312 4.320 0.002 0.000 0.216 79 A C 2.338 179.874 177.584 -0.081 0.000 1.190 79 A CA 1.298 53.279 52.037 -0.094 0.000 0.617 79 A CB -0.932 17.972 19.000 -0.159 0.000 0.827 79 A HN 0.469 nan 8.150 nan 0.000 0.443 80 L N -1.316 119.855 121.223 -0.086 0.000 2.012 80 L HA -0.194 4.146 4.340 0.002 0.000 0.210 80 L C 2.753 179.597 176.870 -0.043 0.000 1.073 80 L CA 1.753 56.554 54.840 -0.064 0.000 0.748 80 L CB -0.452 41.570 42.059 -0.061 0.000 0.891 80 L HN 0.334 nan 8.230 nan 0.000 0.431 81 R N 0.701 121.179 120.500 -0.037 0.000 2.193 81 R HA -0.138 4.203 4.340 0.002 0.000 0.229 81 R C 2.367 178.653 176.300 -0.025 0.000 1.110 81 R CA 1.511 57.595 56.100 -0.026 0.000 0.988 81 R CB -0.553 29.734 30.300 -0.022 0.000 0.871 81 R HN 0.500 nan 8.270 nan 0.000 0.458 82 S N -1.827 113.855 115.700 -0.030 0.000 2.555 82 S HA 0.113 4.584 4.470 0.002 0.000 0.230 82 S C 1.476 176.062 174.600 -0.024 0.000 0.978 82 S CA 0.562 58.747 58.200 -0.026 0.000 0.934 82 S CB -0.002 63.180 63.200 -0.029 0.000 0.766 82 S HN 0.553 nan 8.310 nan 0.000 0.533 83 G N 1.360 110.145 108.800 -0.026 0.000 2.195 83 G HA2 -0.260 3.701 3.960 0.002 0.000 0.246 83 G HA3 -0.260 3.701 3.960 0.002 0.000 0.246 83 G C -0.050 174.835 174.900 -0.025 0.000 0.984 83 G CA -0.013 45.073 45.100 -0.023 0.000 0.633 83 G HN 0.638 nan 8.290 nan 0.000 0.525 84 N N 0.818 119.498 118.700 -0.033 0.000 2.402 84 N HA 0.299 5.039 4.740 0.002 0.000 0.252 84 N C 0.589 176.073 175.510 -0.043 0.000 1.118 84 N CA -0.125 52.904 53.050 -0.036 0.000 0.945 84 N CB 0.530 38.992 38.487 -0.041 0.000 1.147 84 N HN 0.057 nan 8.380 nan 0.000 0.495 85 K N 2.357 122.738 120.400 -0.032 0.000 2.827 85 K HA 0.209 4.530 4.320 0.002 0.000 0.222 85 K C -0.386 176.198 176.600 -0.028 0.000 1.114 85 K CA -0.023 56.245 56.287 -0.032 0.000 1.206 85 K CB 0.091 32.579 32.500 -0.021 0.000 1.035 85 K HN 0.591 nan 8.250 nan 0.000 0.464 86 E N -0.094 120.085 120.200 -0.035 0.000 2.207 86 E HA 0.155 4.506 4.350 0.002 0.000 0.270 86 E C -0.860 175.715 176.600 -0.041 0.000 0.927 86 E CA -0.598 55.789 56.400 -0.023 0.000 0.799 86 E CB 1.991 31.683 29.700 -0.014 0.000 1.172 86 E HN 0.149 nan 8.360 nan 0.000 0.404 87 C N 4.977 124.278 119.300 0.002 0.000 2.638 87 C HA 0.126 4.587 4.460 0.002 0.000 0.410 87 C C -1.326 173.677 174.990 0.021 0.000 1.404 87 C CA -1.366 57.668 59.018 0.026 0.000 1.651 87 C CB -0.192 27.657 27.740 0.181 0.000 2.495 87 C HN 0.640 nan 8.230 nan 0.000 0.606 88 P HA -0.060 nan 4.420 nan 0.000 0.219 88 P C 1.487 178.843 177.300 0.093 0.000 1.146 88 P CA 1.700 64.783 63.100 -0.028 0.000 0.808 88 P CB 0.034 31.654 31.700 -0.133 0.000 0.779 89 T N -1.639 113.037 114.554 0.204 0.000 2.937 89 T HA -0.061 4.290 4.350 0.002 0.000 0.260 89 T C 1.638 176.313 174.700 -0.043 0.000 1.051 89 T CA 1.582 63.679 62.100 -0.005 0.000 1.141 89 T CB -0.574 68.078 68.868 -0.360 0.000 0.879 89 T HN 0.290 nan 8.240 nan 0.000 0.459 90 C N 0.118 119.473 119.300 0.091 0.000 3.785 90 C HA 0.551 5.012 4.460 0.002 0.000 0.312 90 C C 1.031 176.078 174.990 0.096 0.000 1.566 90 C CA -0.734 58.355 59.018 0.119 0.000 1.837 90 C CB -0.411 27.511 27.740 0.303 0.000 2.826 90 C HN 0.504 nan 8.230 nan 0.000 0.667 91 R N -0.016 120.532 120.500 0.080 0.000 3.953 91 R HA -0.121 4.220 4.340 0.002 0.000 0.340 91 R C -0.593 175.734 176.300 0.046 0.000 1.195 91 R CA 0.835 56.963 56.100 0.046 0.000 0.929 91 R CB -1.518 28.798 30.300 0.027 0.000 1.402 91 R HN 0.499 nan 8.270 nan 0.000 0.540 92 K N 2.248 122.689 120.400 0.068 0.000 2.295 92 K HA 0.114 4.435 4.320 0.002 0.000 0.270 92 K C 0.601 177.221 176.600 0.033 0.000 1.011 92 K CA -0.145 56.172 56.287 0.050 0.000 0.953 92 K CB 0.491 33.025 32.500 0.057 0.000 0.956 92 K HN 0.096 nan 8.250 nan 0.000 0.477 93 K N 2.846 123.258 120.400 0.020 0.000 2.484 93 K HA 0.025 4.346 4.320 0.002 0.000 0.280 93 K C -0.636 175.970 176.600 0.009 0.000 1.013 93 K CA 0.175 56.468 56.287 0.010 0.000 1.029 93 K CB 0.194 32.698 32.500 0.007 0.000 0.902 93 K HN 0.395 nan 8.250 nan 0.000 0.481 94 L N 5.515 126.738 121.223 0.000 0.000 2.325 94 L HA 0.213 4.554 4.340 0.002 0.000 0.281 94 L C 1.065 177.930 176.870 -0.008 0.000 1.004 94 L CA -0.882 53.956 54.840 -0.003 0.000 0.823 94 L CB 1.828 43.879 42.059 -0.014 0.000 1.236 94 L HN 0.524 nan 8.230 nan 0.000 0.415 95 V N 0.886 120.797 119.914 -0.005 0.000 2.407 95 V HA -0.040 4.080 4.120 0.002 0.000 0.245 95 V C 1.026 177.114 176.094 -0.009 0.000 1.041 95 V CA 1.427 63.723 62.300 -0.006 0.000 1.040 95 V CB -0.199 31.622 31.823 -0.002 0.000 0.671 95 V HN 0.938 nan 8.190 nan 0.000 0.455 96 S N -1.732 113.963 115.700 -0.009 0.000 2.694 96 S HA 0.259 4.730 4.470 0.002 0.000 0.273 96 S C 0.310 174.904 174.600 -0.009 0.000 1.180 96 S CA -0.286 57.908 58.200 -0.010 0.000 0.864 96 S CB 1.438 64.634 63.200 -0.006 0.000 1.198 96 S HN -0.011 nan 8.310 nan 0.000 0.499 97 K N 0.791 121.186 120.400 -0.007 0.000 2.504 97 K HA 0.006 4.327 4.320 0.002 0.000 0.195 97 K C 1.884 178.486 176.600 0.004 0.000 1.036 97 K CA 0.711 56.996 56.287 -0.002 0.000 0.984 97 K CB -0.188 32.311 32.500 -0.002 0.000 0.788 97 K HN 0.624 nan 8.250 nan 0.000 0.488 98 R N -0.251 120.250 120.500 0.002 0.000 2.313 98 R HA 0.070 4.411 4.340 0.002 0.000 0.199 98 R C 0.586 176.889 176.300 0.005 0.000 0.958 98 R CA 0.653 56.756 56.100 0.004 0.000 1.047 98 R CB 0.066 30.367 30.300 0.002 0.000 0.955 98 R HN -0.079 nan 8.270 nan 0.000 0.481 99 S N 0.762 116.465 115.700 0.006 0.000 2.603 99 S HA 0.241 4.712 4.470 0.002 0.000 0.220 99 S C 0.264 174.874 174.600 0.017 0.000 0.967 99 S CA 0.061 58.267 58.200 0.009 0.000 0.920 99 S CB -0.039 63.165 63.200 0.008 0.000 0.773 99 S HN 0.224 nan 8.310 nan 0.000 0.529 100 L N 1.533 122.768 121.223 0.019 0.000 2.381 100 L HA 0.611 4.952 4.340 0.002 0.000 0.268 100 L C -0.148 176.736 176.870 0.023 0.000 0.997 100 L CA -0.902 53.956 54.840 0.031 0.000 0.818 100 L CB 1.470 43.552 42.059 0.038 0.000 1.310 100 L HN -0.110 nan 8.230 nan 0.000 0.416 101 R N 2.007 122.520 120.500 0.023 0.000 2.670 101 R HA 0.522 4.863 4.340 0.002 0.000 0.289 101 R C -2.653 173.661 176.300 0.023 0.000 0.965 101 R CA -2.039 54.071 56.100 0.017 0.000 0.899 101 R CB 2.225 32.531 30.300 0.009 0.000 1.173 101 R HN 0.284 nan 8.270 nan 0.000 0.456 102 P HA 0.032 nan 4.420 nan 0.000 0.271 102 P C -0.569 176.752 177.300 0.035 0.000 1.218 102 P CA -0.020 63.101 63.100 0.034 0.000 0.780 102 P CB 0.759 32.479 31.700 0.034 0.000 0.901 103 D N 2.922 123.352 120.400 0.049 0.000 2.517 103 D HA 0.228 4.869 4.640 0.002 0.000 0.301 103 D C -1.780 174.590 176.300 0.116 0.000 1.202 103 D CA -2.074 51.968 54.000 0.070 0.000 0.910 103 D CB 0.471 41.292 40.800 0.035 0.000 1.021 103 D HN 0.075 nan 8.370 nan 0.000 0.499 104 P HA -0.005 nan 4.420 nan 0.000 0.223 104 P C 1.013 178.367 177.300 0.090 0.000 1.151 104 P CA 0.537 63.684 63.100 0.080 0.000 0.787 104 P CB 0.524 32.256 31.700 0.053 0.000 0.788 105 N N -1.382 117.381 118.700 0.106 0.000 2.354 105 N HA -0.038 4.703 4.740 0.002 0.000 0.179 105 N C 1.370 176.954 175.510 0.124 0.000 1.021 105 N CA 0.682 53.789 53.050 0.095 0.000 0.887 105 N CB -0.846 37.692 38.487 0.084 0.000 0.974 105 N HN 0.124 nan 8.380 nan 0.000 0.437 106 F N 2.069 122.030 119.950 0.018 0.000 2.163 106 F HA -0.072 4.456 4.527 0.002 0.000 0.297 106 F C 1.808 177.626 175.800 0.030 0.000 1.094 106 F CA 1.090 59.103 58.000 0.022 0.000 1.290 106 F CB -0.009 39.002 39.000 0.018 0.000 1.017 106 F HN -0.086 nan 8.300 nan 0.000 0.483 107 D N 0.043 120.560 120.400 0.196 0.000 2.123 107 D HA -0.182 4.459 4.640 0.002 0.000 0.196 107 D C 2.327 178.654 176.300 0.044 0.000 0.992 107 D CA 1.429 55.497 54.000 0.114 0.000 0.833 107 D CB -0.610 40.251 40.800 0.102 0.000 0.954 107 D HN 0.312 nan 8.370 nan 0.000 0.455 108 A N 0.680 123.517 122.820 0.029 0.000 1.898 108 A HA -0.134 4.187 4.320 0.002 0.000 0.216 108 A C 2.131 179.694 177.584 -0.035 0.000 1.181 108 A CA 0.884 52.922 52.037 0.002 0.000 0.620 108 A CB -0.702 18.302 19.000 0.007 0.000 0.819 108 A HN 0.219 nan 8.150 nan 0.000 0.442 109 L N 0.247 121.420 121.223 -0.084 0.000 2.012 109 L HA -0.142 4.199 4.340 0.002 0.000 0.210 109 L C 2.225 179.021 176.870 -0.123 0.000 1.073 109 L CA 1.817 56.570 54.840 -0.145 0.000 0.748 109 L CB -0.541 41.353 42.059 -0.276 0.000 0.891 109 L HN 0.460 nan 8.230 nan 0.000 0.431 110 I N -1.517 118.996 120.570 -0.094 0.000 2.361 110 I HA -0.263 3.908 4.170 0.002 0.000 0.251 110 I C 2.340 178.494 176.117 0.062 0.000 1.133 110 I CA 1.044 62.357 61.300 0.022 0.000 1.413 110 I CB -0.374 37.667 38.000 0.068 0.000 1.073 110 I HN 0.197 nan 8.210 nan 0.000 0.424 111 S N 0.603 116.318 115.700 0.025 0.000 2.368 111 S HA -0.149 4.322 4.470 0.002 0.000 0.224 111 S C 1.990 176.594 174.600 0.007 0.000 1.029 111 S CA 1.296 59.514 58.200 0.030 0.000 0.988 111 S CB -0.054 63.158 63.200 0.020 0.000 0.838 111 S HN 0.378 nan 8.310 nan 0.000 0.462 112 K N 0.657 121.039 120.400 -0.029 0.000 2.062 112 K HA 0.128 4.449 4.320 0.002 0.000 0.205 112 K C 1.883 178.420 176.600 -0.104 0.000 1.051 112 K CA 0.980 57.234 56.287 -0.056 0.000 0.941 112 K CB -0.197 32.266 32.500 -0.062 0.000 0.719 112 K HN 0.316 nan 8.250 nan 0.000 0.440 113 I N -0.367 120.104 120.570 -0.164 0.000 2.439 113 I HA -0.170 4.001 4.170 0.002 0.000 0.251 113 I C 0.405 176.212 176.117 -0.517 0.000 1.139 113 I CA 0.936 62.009 61.300 -0.379 0.000 1.438 113 I CB 0.071 37.771 38.000 -0.499 0.000 1.085 113 I HN 0.027 nan 8.210 nan 0.000 0.427 114 Y N 0.000 120.284 120.300 -0.026 0.000 2.660 114 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 114 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 114 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 114 Y HN 0.000 nan 8.280 nan 0.000 0.758