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 3kxb_1_B DATA FIRST_RESID 29 DATA SEQUENCE ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD AVTYTEHAKR DATA SEQUENCE KTVTAMDVVY ALKRQGRTLY GFGG 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 29 I HA 0.000 nan 4.170 nan 0.000 0.000 29 I C 0.000 176.119 176.117 0.003 0.000 0.000 29 I CA 0.000 61.306 61.300 0.009 0.000 0.000 29 I CB 0.000 38.012 38.000 0.020 0.000 0.000 30 T N 0.428 114.975 114.554 -0.011 0.000 2.902 30 T HA 0.415 4.765 4.350 0.000 0.000 0.280 30 T C 1.148 175.808 174.700 -0.067 0.000 0.992 30 T CA -0.615 61.461 62.100 -0.040 0.000 1.015 30 T CB 2.563 71.405 68.868 -0.043 0.000 1.044 30 T HN 0.670 nan 8.240 nan 0.000 0.520 31 K N 0.764 121.066 120.400 -0.162 0.000 2.044 31 K HA -0.076 4.244 4.320 0.000 0.000 0.210 31 K C -0.881 175.612 176.600 -0.179 0.000 1.049 31 K CA 1.431 57.510 56.287 -0.346 0.000 0.927 31 K CB -1.231 30.923 32.500 -0.576 0.000 0.713 31 K HN 0.412 nan 8.250 nan 0.000 0.443 32 P HA -0.077 nan 4.420 nan 0.000 0.220 32 P C 0.611 177.907 177.300 -0.007 0.000 1.148 32 P CA 1.555 64.627 63.100 -0.047 0.000 0.803 32 P CB 0.069 31.741 31.700 -0.045 0.000 0.782 33 A N -0.795 122.022 122.820 -0.006 0.000 1.898 33 A HA -0.081 4.239 4.320 0.000 0.000 0.214 33 A C 2.131 179.735 177.584 0.033 0.000 1.183 33 A CA 0.984 53.028 52.037 0.010 0.000 0.622 33 A CB -1.397 17.606 19.000 0.005 0.000 0.824 33 A HN 0.069 nan 8.150 nan 0.000 0.444 34 I N -0.589 120.018 120.570 0.062 0.000 2.226 34 I HA -0.258 3.912 4.170 0.000 0.000 0.245 34 I C 2.698 178.889 176.117 0.123 0.000 1.100 34 I CA 1.708 63.073 61.300 0.108 0.000 1.374 34 I CB -0.301 37.830 38.000 0.217 0.000 1.057 34 I HN 0.403 nan 8.210 nan 0.000 0.413 35 R N 1.294 121.889 120.500 0.159 0.000 2.081 35 R HA -0.157 4.183 4.340 0.000 0.000 0.235 35 R C 2.433 178.773 176.300 0.066 0.000 1.131 35 R CA 1.370 57.557 56.100 0.144 0.000 0.960 35 R CB -0.138 30.248 30.300 0.143 0.000 0.856 35 R HN 0.260 nan 8.270 nan 0.000 0.436 36 R N 0.273 120.799 120.500 0.043 0.000 2.096 36 R HA -0.100 4.240 4.340 0.000 0.000 0.235 36 R C 2.408 178.718 176.300 0.015 0.000 1.127 36 R CA 1.546 57.660 56.100 0.023 0.000 0.968 36 R CB -0.358 29.951 30.300 0.014 0.000 0.861 36 R HN 0.280 nan 8.270 nan 0.000 0.440 37 L N 0.042 121.274 121.223 0.015 0.000 2.017 37 L HA -0.173 4.167 4.340 0.000 0.000 0.208 37 L C 2.713 179.581 176.870 -0.004 0.000 1.073 37 L CA 1.383 56.222 54.840 -0.001 0.000 0.745 37 L CB -0.624 41.431 42.059 -0.007 0.000 0.894 37 L HN 0.219 nan 8.230 nan 0.000 0.432 38 A N -0.244 122.580 122.820 0.006 0.000 1.940 38 A HA -0.203 4.117 4.320 0.000 0.000 0.219 38 A C 2.382 179.964 177.584 -0.003 0.000 1.176 38 A CA 1.422 53.457 52.037 -0.004 0.000 0.631 38 A CB -0.416 18.584 19.000 -0.000 0.000 0.814 38 A HN 0.260 nan 8.150 nan 0.000 0.446 39 R N -0.616 119.888 120.500 0.007 0.000 2.081 39 R HA -0.108 4.232 4.340 0.000 0.000 0.235 39 R C 2.277 178.576 176.300 -0.001 0.000 1.131 39 R CA 1.648 57.751 56.100 0.005 0.000 0.960 39 R CB -0.758 29.547 30.300 0.010 0.000 0.856 39 R HN 0.682 nan 8.270 nan 0.000 0.436 40 R N 0.343 120.841 120.500 -0.003 0.000 2.193 40 R HA -0.066 4.274 4.340 0.000 0.000 0.229 40 R C 1.783 178.076 176.300 -0.011 0.000 1.110 40 R CA 1.439 57.535 56.100 -0.006 0.000 0.988 40 R CB -0.352 29.944 30.300 -0.007 0.000 0.871 40 R HN 0.282 nan 8.270 nan 0.000 0.458 41 G N -1.178 107.614 108.800 -0.014 0.000 3.026 41 G HA2 0.136 4.096 3.960 0.000 0.000 0.208 41 G HA3 0.136 4.096 3.960 0.000 0.000 0.208 41 G C 0.767 175.658 174.900 -0.015 0.000 1.169 41 G CA 0.266 45.355 45.100 -0.018 0.000 0.788 41 G HN 0.510 nan 8.290 nan 0.000 0.533 42 G N -1.023 107.771 108.800 -0.011 0.000 2.143 42 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 42 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 42 G C 0.247 175.141 174.900 -0.010 0.000 0.991 42 G CA 0.141 45.235 45.100 -0.009 0.000 0.689 42 G HN 0.656 nan 8.290 nan 0.000 0.522 43 V N 0.603 120.510 119.914 -0.011 0.000 2.530 43 V HA 0.355 4.475 4.120 0.000 0.000 0.282 43 V C 1.539 177.628 176.094 -0.007 0.000 1.048 43 V CA 0.976 63.268 62.300 -0.014 0.000 0.997 43 V CB 1.587 33.397 31.823 -0.021 0.000 0.987 43 V HN 0.437 nan 8.190 nan 0.000 0.477 44 K N 4.028 124.423 120.400 -0.008 0.000 2.214 44 K HA 0.203 4.523 4.320 0.000 0.000 0.201 44 K C 0.486 177.086 176.600 -0.000 0.000 1.049 44 K CA 0.358 56.644 56.287 -0.003 0.000 0.978 44 K CB 0.404 32.902 32.500 -0.004 0.000 0.842 44 K HN 0.463 nan 8.250 nan 0.000 0.474 45 R N 0.814 121.310 120.500 -0.007 0.000 2.628 45 R HA 0.432 4.772 4.340 0.000 0.000 0.288 45 R C -1.070 175.216 176.300 -0.024 0.000 0.980 45 R CA -0.567 55.529 56.100 -0.007 0.000 0.891 45 R CB 1.668 31.965 30.300 -0.006 0.000 1.188 45 R HN 0.108 nan 8.270 nan 0.000 0.450 46 I N 0.870 121.426 120.570 -0.024 0.000 2.466 46 I HA 0.198 4.368 4.170 0.000 0.000 0.289 46 I C 0.604 176.667 176.117 -0.090 0.000 1.026 46 I CA -0.672 60.579 61.300 -0.080 0.000 1.078 46 I CB 2.216 40.161 38.000 -0.093 0.000 1.249 46 I HN 0.482 nan 8.210 nan 0.000 0.429 47 S N 3.715 119.336 115.700 -0.132 0.000 2.585 47 S HA 0.224 4.694 4.470 0.000 0.000 0.273 47 S C 1.407 175.920 174.600 -0.146 0.000 1.339 47 S CA 0.226 58.365 58.200 -0.102 0.000 1.028 47 S CB 1.413 64.560 63.200 -0.089 0.000 0.906 47 S HN 0.835 nan 8.310 nan 0.000 0.528 48 G N 2.479 111.267 108.800 -0.020 0.000 2.442 48 G HA2 -0.103 3.857 3.960 0.000 0.000 0.219 48 G HA3 -0.103 3.857 3.960 0.000 0.000 0.219 48 G C 1.060 175.995 174.900 0.059 0.000 1.141 48 G CA 1.003 46.159 45.100 0.093 0.000 0.763 48 G HN 0.687 nan 8.290 nan 0.000 0.554 49 L N 0.690 121.894 121.223 -0.031 0.000 2.492 49 L HA 0.213 4.553 4.340 0.000 0.000 0.223 49 L C 2.323 179.140 176.870 -0.088 0.000 1.132 49 L CA -0.179 54.650 54.840 -0.017 0.000 0.850 49 L CB -0.160 41.890 42.059 -0.016 0.000 0.966 49 L HN -0.000 nan 8.230 nan 0.000 0.454 50 I N -0.277 120.143 120.570 -0.250 0.000 2.300 50 I HA -0.321 3.849 4.170 0.000 0.000 0.252 50 I C 2.311 178.288 176.117 -0.234 0.000 1.119 50 I CA 1.942 63.053 61.300 -0.313 0.000 1.384 50 I CB -0.797 36.902 38.000 -0.502 0.000 1.062 50 I HN 0.288 nan 8.210 nan 0.000 0.426 51 Y N 0.591 120.889 120.300 -0.005 0.000 2.337 51 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 51 Y C 2.544 178.443 175.900 -0.003 0.000 1.123 51 Y CA 0.595 58.692 58.100 -0.005 0.000 1.201 51 Y CB -0.383 38.074 38.460 -0.004 0.000 1.011 51 Y HN 0.140 nan 8.280 nan 0.000 0.545 52 E N 0.081 120.362 120.200 0.135 0.000 2.216 52 E HA -0.150 4.200 4.350 0.000 0.000 0.192 52 E C 1.894 178.519 176.600 0.041 0.000 0.988 52 E CA 0.744 57.190 56.400 0.077 0.000 0.834 52 E CB 0.076 29.813 29.700 0.060 0.000 0.772 52 E HN 0.435 nan 8.360 nan 0.000 0.479 53 E N 0.501 120.710 120.200 0.016 0.000 2.072 53 E HA -0.099 4.251 4.350 0.000 0.000 0.191 53 E C 1.862 178.463 176.600 0.003 0.000 0.985 53 E CA 1.579 57.978 56.400 -0.002 0.000 0.801 53 E CB -0.132 29.551 29.700 -0.028 0.000 0.750 53 E HN 0.061 nan 8.360 nan 0.000 0.452 54 T N 0.454 115.010 114.554 0.003 0.000 2.708 54 T HA -0.105 4.245 4.350 0.000 0.000 0.266 54 T C 1.818 176.532 174.700 0.023 0.000 1.037 54 T CA 1.369 63.473 62.100 0.007 0.000 1.146 54 T CB -0.228 68.650 68.868 0.017 0.000 0.865 54 T HN 0.172 nan 8.240 nan 0.000 0.435 55 R N 0.570 121.095 120.500 0.041 0.000 2.103 55 R HA -0.085 4.255 4.340 0.000 0.000 0.242 55 R C 2.861 179.184 176.300 0.038 0.000 1.142 55 R CA 1.445 57.570 56.100 0.041 0.000 0.960 55 R CB -0.832 29.496 30.300 0.046 0.000 0.858 55 R HN 0.470 nan 8.270 nan 0.000 0.439 56 G N 0.398 109.218 108.800 0.033 0.000 2.418 56 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 56 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 56 G C 1.476 176.400 174.900 0.040 0.000 1.158 56 G CA 0.715 45.835 45.100 0.032 0.000 0.771 56 G HN 0.141 nan 8.290 nan 0.000 0.545 57 V N 0.766 120.702 119.914 0.036 0.000 2.358 57 V HA -0.107 4.013 4.120 0.000 0.000 0.246 57 V C 2.655 178.798 176.094 0.080 0.000 1.047 57 V CA 1.541 63.870 62.300 0.047 0.000 1.035 57 V CB -0.464 31.370 31.823 0.019 0.000 0.658 57 V HN 0.358 nan 8.190 nan 0.000 0.452 58 L N 0.602 121.859 121.223 0.056 0.000 2.042 58 L HA -0.193 4.147 4.340 0.000 0.000 0.210 58 L C 2.392 179.346 176.870 0.141 0.000 1.076 58 L CA 2.229 57.117 54.840 0.080 0.000 0.749 58 L CB -0.801 41.281 42.059 0.037 0.000 0.893 58 L HN 0.281 nan 8.230 nan 0.000 0.432 59 K N -1.114 119.341 120.400 0.093 0.000 2.057 59 K HA -0.126 4.194 4.320 0.000 0.000 0.207 59 K C 1.909 178.558 176.600 0.082 0.000 1.049 59 K CA 1.741 58.075 56.287 0.078 0.000 0.931 59 K CB -0.121 32.409 32.500 0.050 0.000 0.714 59 K HN 0.294 nan 8.250 nan 0.000 0.440 60 V N 1.223 121.189 119.914 0.087 0.000 2.407 60 V HA -0.222 3.898 4.120 0.000 0.000 0.248 60 V C 2.011 178.158 176.094 0.089 0.000 1.055 60 V CA 1.793 64.135 62.300 0.071 0.000 1.049 60 V CB -0.571 31.292 31.823 0.066 0.000 0.662 60 V HN 0.337 nan 8.190 nan 0.000 0.455 61 F N 0.428 120.378 119.950 -0.000 0.000 2.051 61 F HA -0.185 4.342 4.527 -0.000 0.000 0.296 61 F C 2.075 177.875 175.800 -0.001 0.000 1.122 61 F CA 1.828 59.828 58.000 -0.001 0.000 1.201 61 F CB -0.291 38.708 39.000 -0.003 0.000 0.978 61 F HN 0.017 nan 8.300 nan 0.000 0.472 62 L N 0.217 121.521 121.223 0.135 0.000 2.012 62 L HA -0.242 4.098 4.340 0.000 0.000 0.210 62 L C 2.437 179.267 176.870 -0.067 0.000 1.073 62 L CA 1.867 56.719 54.840 0.020 0.000 0.748 62 L CB -0.972 41.147 42.059 0.099 0.000 0.891 62 L HN 0.204 nan 8.230 nan 0.000 0.431 63 E N 0.136 120.319 120.200 -0.028 0.000 2.048 63 E HA -0.274 4.076 4.350 0.000 0.000 0.202 63 E C 1.991 178.545 176.600 -0.077 0.000 1.021 63 E CA 1.753 58.130 56.400 -0.038 0.000 0.825 63 E CB -0.275 29.416 29.700 -0.016 0.000 0.756 63 E HN 0.472 nan 8.360 nan 0.000 0.454 64 N N 0.356 118.989 118.700 -0.112 0.000 2.036 64 N HA -0.159 4.581 4.740 0.000 0.000 0.195 64 N C 2.035 177.446 175.510 -0.165 0.000 1.037 64 N CA 1.417 54.385 53.050 -0.137 0.000 0.855 64 N CB -0.674 37.716 38.487 -0.161 0.000 1.033 64 N HN 0.033 nan 8.380 nan 0.000 0.423 65 V N 1.656 121.408 119.914 -0.270 0.000 2.261 65 V HA -0.169 3.951 4.120 0.000 0.000 0.246 65 V C 2.310 178.341 176.094 -0.105 0.000 1.047 65 V CA 1.331 63.492 62.300 -0.231 0.000 1.015 65 V CB -0.571 31.033 31.823 -0.365 0.000 0.642 65 V HN 0.220 nan 8.190 nan 0.000 0.446 66 I N -0.260 120.256 120.570 -0.090 0.000 2.286 66 I HA -0.243 3.927 4.170 0.000 0.000 0.248 66 I C 2.781 178.883 176.117 -0.025 0.000 1.115 66 I CA 1.653 62.931 61.300 -0.038 0.000 1.392 66 I CB -0.478 37.506 38.000 -0.026 0.000 1.065 66 I HN 0.227 nan 8.210 nan 0.000 0.418 67 R N 1.108 121.582 120.500 -0.043 0.000 2.096 67 R HA -0.231 4.109 4.340 0.000 0.000 0.240 67 R C 1.810 178.082 176.300 -0.046 0.000 1.139 67 R CA 2.361 58.437 56.100 -0.041 0.000 0.952 67 R CB -0.197 30.073 30.300 -0.050 0.000 0.854 67 R HN 0.294 nan 8.270 nan 0.000 0.436 68 D N -0.003 120.368 120.400 -0.047 0.000 2.117 68 D HA -0.085 4.555 4.640 0.000 0.000 0.198 68 D C 1.766 178.087 176.300 0.036 0.000 0.982 68 D CA 1.495 55.460 54.000 -0.058 0.000 0.828 68 D CB -0.348 40.444 40.800 -0.013 0.000 0.967 68 D HN 0.378 nan 8.370 nan 0.000 0.464 69 A N 0.514 123.398 122.820 0.106 0.000 1.892 69 A HA -0.180 4.140 4.320 0.000 0.000 0.218 69 A C 2.440 180.112 177.584 0.147 0.000 1.188 69 A CA 1.483 53.628 52.037 0.180 0.000 0.631 69 A CB -0.860 18.190 19.000 0.084 0.000 0.822 69 A HN 0.168 nan 8.150 nan 0.000 0.447 70 V N -0.471 119.481 119.914 0.063 0.000 2.626 70 V HA -0.181 3.939 4.120 0.000 0.000 0.252 70 V C 2.629 178.746 176.094 0.038 0.000 1.067 70 V CA 2.283 64.611 62.300 0.047 0.000 1.081 70 V CB -1.034 30.799 31.823 0.018 0.000 0.686 70 V HN 0.611 nan 8.190 nan 0.000 0.468 71 T N -1.107 113.438 114.554 -0.015 0.000 2.904 71 T HA -0.138 4.212 4.350 0.000 0.000 0.267 71 T C 1.688 176.359 174.700 -0.049 0.000 1.059 71 T CA 1.418 63.472 62.100 -0.077 0.000 1.137 71 T CB -0.280 68.473 68.868 -0.192 0.000 0.879 71 T HN 0.530 nan 8.240 nan 0.000 0.467 72 Y N 1.339 121.676 120.300 0.061 0.000 2.263 72 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 72 Y C 2.962 178.933 175.900 0.118 0.000 1.130 72 Y CA 0.838 58.994 58.100 0.093 0.000 1.179 72 Y CB -0.526 37.999 38.460 0.109 0.000 0.998 72 Y HN 0.150 nan 8.280 nan 0.000 0.532 73 T N -0.026 114.668 114.554 0.234 0.000 2.622 73 T HA -0.214 4.136 4.350 0.000 0.000 0.266 73 T C 1.594 176.363 174.700 0.115 0.000 1.047 73 T CA 1.827 64.016 62.100 0.149 0.000 1.159 73 T CB -0.352 68.575 68.868 0.098 0.000 0.863 73 T HN 0.396 nan 8.240 nan 0.000 0.422 74 E N 0.010 120.263 120.200 0.089 0.000 2.085 74 E HA -0.234 4.116 4.350 0.000 0.000 0.194 74 E C 2.147 178.782 176.600 0.058 0.000 0.994 74 E CA 1.449 57.882 56.400 0.055 0.000 0.801 74 E CB -0.282 29.440 29.700 0.036 0.000 0.743 74 E HN 0.589 nan 8.360 nan 0.000 0.453 75 H N 0.455 119.543 119.070 0.031 0.000 2.352 75 H HA -0.078 4.478 4.556 0.000 0.000 0.299 75 H C 1.705 177.062 175.328 0.047 0.000 1.097 75 H CA 1.862 57.929 56.048 0.032 0.000 1.311 75 H CB -0.045 29.741 29.762 0.040 0.000 1.377 75 H HN 0.150 nan 8.280 nan 0.000 0.504 76 A N -0.009 122.875 122.820 0.105 0.000 2.235 76 A HA 0.069 4.389 4.320 0.000 0.000 0.208 76 A C 0.692 178.278 177.584 0.003 0.000 1.172 76 A CA 0.607 52.679 52.037 0.058 0.000 0.786 76 A CB -0.268 18.809 19.000 0.128 0.000 0.804 76 A HN 0.590 nan 8.150 nan 0.000 0.479 77 K N -1.051 119.340 120.400 -0.014 0.000 3.117 77 K HA -0.173 4.147 4.320 0.000 0.000 0.269 77 K C -0.094 176.511 176.600 0.008 0.000 1.098 77 K CA 0.866 57.144 56.287 -0.016 0.000 0.785 77 K CB -1.319 31.159 32.500 -0.037 0.000 1.242 77 K HN 0.647 nan 8.250 nan 0.000 0.491 78 R N 0.168 120.684 120.500 0.027 0.000 2.797 78 R HA 0.384 4.724 4.340 0.000 0.000 0.251 78 R C 0.762 177.078 176.300 0.027 0.000 1.107 78 R CA -0.820 55.298 56.100 0.029 0.000 1.084 78 R CB 0.726 31.051 30.300 0.043 0.000 1.205 78 R HN 0.025 nan 8.270 nan 0.000 0.515 79 K N -0.095 120.319 120.400 0.023 0.000 2.438 79 K HA 0.167 4.487 4.320 0.000 0.000 0.206 79 K C -0.548 176.065 176.600 0.022 0.000 1.081 79 K CA 0.243 56.542 56.287 0.020 0.000 1.053 79 K CB 1.488 33.997 32.500 0.014 0.000 0.908 79 K HN 0.437 nan 8.250 nan 0.000 0.556 80 T N 1.563 116.133 114.554 0.027 0.000 2.770 80 T HA 0.252 4.602 4.350 0.000 0.000 0.283 80 T C -0.152 174.568 174.700 0.034 0.000 0.988 80 T CA -0.538 61.578 62.100 0.026 0.000 0.957 80 T CB 2.254 71.137 68.868 0.024 0.000 0.930 80 T HN -0.243 nan 8.240 nan 0.000 0.443 81 V N 5.042 124.974 119.914 0.030 0.000 2.470 81 V HA 0.279 4.399 4.120 0.000 0.000 0.276 81 V C 1.207 177.315 176.094 0.024 0.000 1.040 81 V CA -0.394 61.927 62.300 0.034 0.000 1.008 81 V CB 0.235 32.074 31.823 0.026 0.000 0.990 81 V HN 1.090 nan 8.190 nan 0.000 0.477 82 T N 2.424 116.993 114.554 0.026 0.000 2.927 82 T HA 0.606 4.956 4.350 0.000 0.000 0.281 82 T C 1.302 175.988 174.700 -0.023 0.000 0.998 82 T CA -0.090 62.015 62.100 0.008 0.000 1.019 82 T CB 1.820 70.696 68.868 0.014 0.000 1.061 82 T HN 0.659 nan 8.240 nan 0.000 0.518 83 A N 1.586 124.390 122.820 -0.026 0.000 1.908 83 A HA -0.056 4.264 4.320 0.000 0.000 0.218 83 A C 2.362 179.870 177.584 -0.127 0.000 1.181 83 A CA 1.472 53.477 52.037 -0.053 0.000 0.627 83 A CB -0.917 18.110 19.000 0.044 0.000 0.818 83 A HN 0.783 nan 8.150 nan 0.000 0.445 84 M N 0.136 119.635 119.600 -0.168 0.000 2.159 84 M HA -0.129 4.351 4.480 0.000 0.000 0.263 84 M C 1.419 177.450 176.300 -0.448 0.000 1.063 84 M CA 1.335 56.384 55.300 -0.418 0.000 1.110 84 M CB -1.523 30.860 32.600 -0.363 0.000 1.374 84 M HN 0.386 nan 8.290 nan 0.000 0.411 85 D N 0.011 120.330 120.400 -0.134 0.000 2.117 85 D HA -0.102 4.538 4.640 0.000 0.000 0.197 85 D C 2.249 178.548 176.300 -0.002 0.000 0.987 85 D CA 1.110 55.116 54.000 0.010 0.000 0.829 85 D CB -0.203 40.665 40.800 0.115 0.000 0.961 85 D HN 0.195 nan 8.370 nan 0.000 0.460 86 V N 0.815 120.694 119.914 -0.059 0.000 2.307 86 V HA -0.182 3.938 4.120 0.000 0.000 0.245 86 V C 2.721 178.765 176.094 -0.083 0.000 1.045 86 V CA 0.907 63.172 62.300 -0.060 0.000 1.024 86 V CB -0.476 31.282 31.823 -0.108 0.000 0.651 86 V HN 0.037 nan 8.190 nan 0.000 0.449 87 V N -0.805 119.009 119.914 -0.168 0.000 2.287 87 V HA -0.316 3.804 4.120 0.000 0.000 0.248 87 V C 2.186 178.219 176.094 -0.103 0.000 1.053 87 V CA 2.286 64.489 62.300 -0.162 0.000 1.027 87 V CB -0.805 30.862 31.823 -0.259 0.000 0.646 87 V HN 0.559 nan 8.190 nan 0.000 0.447 88 Y N 0.054 120.274 120.300 -0.133 0.000 2.224 88 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 88 Y C 2.533 178.406 175.900 -0.046 0.000 1.146 88 Y CA 0.774 58.743 58.100 -0.218 0.000 1.182 88 Y CB -0.371 37.687 38.460 -0.670 0.000 0.983 88 Y HN 0.254 nan 8.280 nan 0.000 0.524 89 A N 0.258 123.194 122.820 0.193 0.000 1.898 89 A HA -0.133 4.187 4.320 0.000 0.000 0.216 89 A C 2.136 179.777 177.584 0.095 0.000 1.181 89 A CA 1.196 53.371 52.037 0.230 0.000 0.620 89 A CB -0.985 18.122 19.000 0.177 0.000 0.819 89 A HN 0.460 nan 8.150 nan 0.000 0.442 90 L N -0.548 120.702 121.223 0.046 0.000 2.083 90 L HA -0.218 4.122 4.340 0.000 0.000 0.209 90 L C 2.584 179.488 176.870 0.055 0.000 1.083 90 L CA 1.931 56.787 54.840 0.027 0.000 0.752 90 L CB -0.343 41.732 42.059 0.026 0.000 0.899 90 L HN 0.528 nan 8.230 nan 0.000 0.433 91 K N 1.101 121.551 120.400 0.084 0.000 2.057 91 K HA -0.196 4.124 4.320 0.000 0.000 0.206 91 K C 2.211 178.860 176.600 0.082 0.000 1.050 91 K CA 1.424 57.767 56.287 0.093 0.000 0.935 91 K CB -0.063 32.515 32.500 0.131 0.000 0.715 91 K HN 0.251 nan 8.250 nan 0.000 0.439 92 R N -0.418 120.139 120.500 0.094 0.000 2.317 92 R HA 0.082 4.422 4.340 0.000 0.000 0.208 92 R C 1.031 177.359 176.300 0.047 0.000 0.914 92 R CA 0.259 56.404 56.100 0.075 0.000 1.060 92 R CB 0.187 30.547 30.300 0.100 0.000 1.015 92 R HN 0.188 nan 8.270 nan 0.000 0.498 93 Q N 0.707 120.529 119.800 0.037 0.000 2.444 93 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 93 Q C 0.706 176.722 176.000 0.028 0.000 0.948 93 Q CA 0.959 56.768 55.803 0.011 0.000 0.946 93 Q CB 0.724 29.442 28.738 -0.033 0.000 1.027 93 Q HN 0.688 nan 8.270 nan 0.000 0.513 94 G N 2.126 110.949 108.800 0.038 0.000 2.160 94 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 94 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 94 G C 0.138 175.064 174.900 0.044 0.000 1.022 94 G CA -0.024 45.099 45.100 0.039 0.000 0.741 94 G HN 0.196 nan 8.290 nan 0.000 0.508 95 R N 0.741 121.273 120.500 0.053 0.000 2.989 95 R HA 0.222 4.562 4.340 0.000 0.000 0.340 95 R C 0.319 176.647 176.300 0.046 0.000 1.205 95 R CA -0.221 55.919 56.100 0.065 0.000 1.235 95 R CB -0.089 30.288 30.300 0.129 0.000 1.394 95 R HN 0.270 nan 8.270 nan 0.000 0.598 96 T N 2.066 116.635 114.554 0.025 0.000 2.891 96 T HA 0.004 4.354 4.350 0.000 0.000 0.296 96 T C 0.115 174.810 174.700 -0.008 0.000 1.025 96 T CA 0.538 62.654 62.100 0.028 0.000 1.149 96 T CB 0.379 69.260 68.868 0.021 0.000 1.007 96 T HN 0.177 nan 8.240 nan 0.000 0.528 97 L N 4.816 126.082 121.223 0.072 0.000 2.381 97 L HA 0.528 4.868 4.340 0.000 0.000 0.274 97 L C -1.531 175.518 176.870 0.298 0.000 0.988 97 L CA -0.771 54.135 54.840 0.110 0.000 0.824 97 L CB 1.065 43.190 42.059 0.111 0.000 1.263 97 L HN 0.449 nan 8.230 nan 0.000 0.410 98 Y N 3.753 124.118 120.300 0.109 0.000 2.334 98 Y HA 0.648 5.198 4.550 -0.000 0.000 0.328 98 Y C 1.257 177.211 175.900 0.090 0.000 1.130 98 Y CA -0.939 57.209 58.100 0.080 0.000 1.163 98 Y CB 1.852 40.336 38.460 0.039 0.000 1.207 98 Y HN 0.767 nan 8.280 nan 0.000 0.471 99 G N 1.365 110.254 108.800 0.150 0.000 2.192 99 G HA2 -0.230 3.730 3.960 0.000 0.000 0.193 99 G HA3 -0.230 3.730 3.960 0.000 0.000 0.193 99 G C -0.152 174.510 174.900 -0.398 0.000 0.999 99 G CA -0.421 44.605 45.100 -0.123 0.000 0.659 99 G HN 0.451 nan 8.290 nan 0.000 0.503 100 F N 1.551 121.502 119.950 0.001 0.000 2.790 100 F HA 0.551 5.078 4.527 -0.000 0.000 0.371 100 F C 1.069 176.830 175.800 -0.065 0.000 1.293 100 F CA 0.140 58.123 58.000 -0.028 0.000 1.205 100 F CB 1.286 40.270 39.000 -0.028 0.000 1.047 100 F HN 0.920 nan 8.300 nan 0.000 0.510 101 G N -0.005 108.811 108.800 0.026 0.000 2.785 101 G HA2 0.416 4.376 3.960 0.000 0.000 0.686 101 G HA3 0.416 4.376 3.960 0.000 0.000 0.686 101 G C 0.097 174.973 174.900 -0.040 0.000 1.155 101 G CA -0.426 44.661 45.100 -0.021 0.000 0.760 101 G HN 1.234 nan 8.290 nan 0.000 0.624 102 G N 0.000 108.773 108.800 -0.045 0.000 0.000 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 102 G CA 0.000 45.084 45.100 -0.028 0.000 0.000 102 G HN 0.000 nan 8.290 nan 0.000 0.000