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 2g2n_1_B DATA FIRST_RESID 4 DATA SEQUENCE NILSVHILNQ QTGKPAADVT VTLEKKADNG WLQLNTAKTD KDGRIKALWP DATA SEQUENCE EQTATTGDYR VVFKTGDYFK KQNLESFFPE IPVEFHINKV NEHYHVPLLL DATA SEQUENCE SQYGYSTYRG S 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.586 175.510 0.126 0.000 1.280 4 N CA 0.000 53.101 53.050 0.084 0.000 0.885 4 N CB 0.000 38.559 38.487 0.120 0.000 1.341 5 I N 0.284 120.907 120.570 0.089 0.000 3.684 5 I HA 0.325 4.495 4.170 0.000 0.000 0.304 5 I C -0.315 175.939 176.117 0.228 0.000 1.278 5 I CA 0.324 61.696 61.300 0.120 0.000 1.272 5 I CB 0.137 38.051 38.000 -0.143 0.000 1.029 5 I HN 0.247 nan 8.210 nan 0.000 0.458 6 L N 0.763 122.152 121.223 0.277 0.000 2.439 6 L HA 0.622 4.962 4.340 0.000 0.000 0.270 6 L C -1.026 175.997 176.870 0.255 0.000 0.972 6 L CA -0.135 54.864 54.840 0.264 0.000 0.836 6 L CB 2.029 44.323 42.059 0.391 0.000 1.255 6 L HN 0.030 nan 8.230 nan 0.000 0.404 7 S N 3.503 119.349 115.700 0.242 0.000 2.513 7 S HA 0.914 5.384 4.470 0.000 0.000 0.299 7 S C -0.860 173.898 174.600 0.262 0.000 1.087 7 S CA -0.490 57.878 58.200 0.280 0.000 1.012 7 S CB 2.012 65.424 63.200 0.355 0.000 1.044 7 S HN 0.728 nan 8.310 nan 0.000 0.485 8 V N 0.506 120.550 119.914 0.217 0.000 3.040 8 V HA 0.837 4.957 4.120 0.000 0.000 0.312 8 V C -0.990 175.248 176.094 0.239 0.000 1.115 8 V CA -0.758 61.644 62.300 0.170 0.000 0.998 8 V CB 1.983 33.891 31.823 0.141 0.000 1.042 8 V HN 1.114 nan 8.190 nan 0.000 0.433 9 H N 1.808 120.932 119.070 0.089 0.000 3.017 9 H HA 0.741 5.297 4.556 0.000 0.000 0.346 9 H C -2.037 173.245 175.328 -0.077 0.000 1.286 9 H CA -1.253 54.818 56.048 0.040 0.000 1.120 9 H CB 2.276 32.076 29.762 0.063 0.000 1.860 9 H HN 0.766 nan 8.280 nan 0.000 0.542 10 I N 2.297 122.861 120.570 -0.010 0.000 2.499 10 I HA 0.233 4.403 4.170 0.000 0.000 0.288 10 I C -1.064 175.031 176.117 -0.036 0.000 1.048 10 I CA -0.842 60.345 61.300 -0.189 0.000 1.062 10 I CB 2.438 40.269 38.000 -0.283 0.000 1.238 10 I HN 0.332 nan 8.210 nan 0.000 0.426 11 L N 6.706 127.912 121.223 -0.028 0.000 2.313 11 L HA 0.486 4.826 4.340 0.000 0.000 0.283 11 L C -0.190 176.683 176.870 0.005 0.000 1.013 11 L CA -0.194 54.667 54.840 0.035 0.000 0.816 11 L CB 1.239 43.359 42.059 0.102 0.000 1.236 11 L HN 0.504 nan 8.230 nan 0.000 0.419 12 N N 3.792 122.509 118.700 0.028 0.000 2.402 12 N HA 0.100 4.841 4.740 0.000 0.000 0.252 12 N C 0.376 175.956 175.510 0.117 0.000 1.118 12 N CA 0.175 53.280 53.050 0.093 0.000 0.945 12 N CB 0.995 39.568 38.487 0.142 0.000 1.147 12 N HN 0.733 nan 8.380 nan 0.000 0.495 13 Q N 2.055 121.932 119.800 0.129 0.000 2.436 13 Q HA -0.068 4.272 4.340 0.000 0.000 0.209 13 Q C 0.743 176.815 176.000 0.120 0.000 0.965 13 Q CA 0.848 56.718 55.803 0.113 0.000 0.910 13 Q CB 0.345 29.148 28.738 0.109 0.000 0.980 13 Q HN 0.729 nan 8.270 nan 0.000 0.491 14 Q N -0.317 119.576 119.800 0.156 0.000 2.269 14 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 14 Q C 1.696 177.767 176.000 0.119 0.000 0.946 14 Q CA 1.567 57.456 55.803 0.144 0.000 0.877 14 Q CB 0.338 29.188 28.738 0.188 0.000 0.963 14 Q HN 0.386 nan 8.270 nan 0.000 0.472 15 T N -4.387 110.241 114.554 0.122 0.000 2.990 15 T HA 0.295 4.645 4.350 0.000 0.000 0.250 15 T C 1.405 176.151 174.700 0.076 0.000 1.041 15 T CA 0.406 62.564 62.100 0.097 0.000 1.010 15 T CB 0.674 69.606 68.868 0.107 0.000 1.003 15 T HN 0.341 nan 8.240 nan 0.000 0.499 16 G N 1.787 110.633 108.800 0.077 0.000 2.179 16 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 16 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 16 G C -0.150 174.785 174.900 0.057 0.000 1.010 16 G CA 0.569 45.707 45.100 0.063 0.000 0.736 16 G HN 0.708 nan 8.290 nan 0.000 0.513 17 K N -0.235 120.204 120.400 0.065 0.000 2.444 17 K HA 0.562 4.882 4.320 0.000 0.000 0.252 17 K C -2.811 173.822 176.600 0.054 0.000 0.993 17 K CA -2.410 53.911 56.287 0.056 0.000 0.847 17 K CB 2.278 34.813 32.500 0.059 0.000 1.340 17 K HN -0.091 nan 8.250 nan 0.000 0.446 18 P HA -0.005 nan 4.420 nan 0.000 0.269 18 P C -1.236 176.065 177.300 0.002 0.000 1.215 18 P CA -0.241 62.873 63.100 0.024 0.000 0.780 18 P CB 0.489 32.202 31.700 0.022 0.000 0.898 19 A N 2.152 124.915 122.820 -0.096 0.000 2.316 19 A HA 0.588 4.908 4.320 0.000 0.000 0.311 19 A C 0.294 177.769 177.584 -0.181 0.000 1.339 19 A CA -0.336 51.536 52.037 -0.275 0.000 0.960 19 A CB -0.535 18.013 19.000 -0.754 0.000 1.152 19 A HN 0.562 nan 8.150 nan 0.000 0.547 20 A N 2.420 125.236 122.820 -0.007 0.000 2.293 20 A HA 0.612 4.933 4.320 0.000 0.000 0.302 20 A C 0.533 178.151 177.584 0.056 0.000 1.119 20 A CA 0.201 52.254 52.037 0.027 0.000 0.823 20 A CB 0.111 19.145 19.000 0.056 0.000 1.097 20 A HN 1.190 nan 8.150 nan 0.000 0.491 21 D N -0.403 120.017 120.400 0.034 0.000 2.708 21 D HA -0.134 4.506 4.640 0.000 0.000 0.236 21 D C -0.532 175.795 176.300 0.045 0.000 1.146 21 D CA 1.135 55.159 54.000 0.041 0.000 0.662 21 D CB -1.233 39.600 40.800 0.055 0.000 1.059 21 D HN 0.338 nan 8.370 nan 0.000 0.428 22 V N 0.886 120.796 119.914 -0.006 0.000 2.407 22 V HA 0.359 4.479 4.120 0.000 0.000 0.278 22 V C 1.119 177.204 176.094 -0.015 0.000 1.037 22 V CA -0.420 61.863 62.300 -0.028 0.000 0.900 22 V CB 1.802 33.528 31.823 -0.162 0.000 0.983 22 V HN 0.187 nan 8.190 nan 0.000 0.459 23 T N 4.877 119.425 114.554 -0.010 0.000 2.901 23 T HA 0.434 4.785 4.350 0.000 0.000 0.301 23 T C -0.196 174.466 174.700 -0.063 0.000 1.012 23 T CA -0.052 62.030 62.100 -0.031 0.000 1.135 23 T CB 0.933 69.785 68.868 -0.026 0.000 0.936 23 T HN 0.432 nan 8.240 nan 0.000 0.539 24 V N 3.912 123.761 119.914 -0.108 0.000 2.569 24 V HA 0.478 4.598 4.120 0.000 0.000 0.301 24 V C 0.405 176.377 176.094 -0.204 0.000 1.044 24 V CA -1.100 61.067 62.300 -0.222 0.000 0.874 24 V CB 1.958 33.598 31.823 -0.306 0.000 1.002 24 V HN 1.094 nan 8.190 nan 0.000 0.424 25 T N 2.520 116.942 114.554 -0.220 0.000 2.943 25 T HA 0.830 5.180 4.350 0.000 0.000 0.284 25 T C -0.787 173.793 174.700 -0.198 0.000 1.015 25 T CA -0.697 61.296 62.100 -0.178 0.000 1.042 25 T CB 1.995 70.776 68.868 -0.145 0.000 1.055 25 T HN 0.498 nan 8.240 nan 0.000 0.500 26 L N 0.796 121.922 121.223 -0.162 0.000 2.381 26 L HA 0.679 5.019 4.340 0.000 0.000 0.274 26 L C -0.797 176.009 176.870 -0.107 0.000 0.988 26 L CA -0.377 54.378 54.840 -0.142 0.000 0.824 26 L CB 1.644 43.586 42.059 -0.196 0.000 1.263 26 L HN 0.887 nan 8.230 nan 0.000 0.410 27 E N 3.297 123.479 120.200 -0.030 0.000 2.277 27 E HA 0.471 4.821 4.350 0.000 0.000 0.266 27 E C -1.469 175.258 176.600 0.213 0.000 0.901 27 E CA -1.009 55.434 56.400 0.072 0.000 0.782 27 E CB 2.389 32.147 29.700 0.098 0.000 1.228 27 E HN 0.464 nan 8.360 nan 0.000 0.424 28 K N 1.916 122.393 120.400 0.128 0.000 2.182 28 K HA 0.251 4.572 4.320 0.000 0.000 0.262 28 K C -0.710 175.743 176.600 -0.244 0.000 0.957 28 K CA -0.675 55.504 56.287 -0.179 0.000 0.842 28 K CB 1.244 33.660 32.500 -0.141 0.000 1.099 28 K HN 0.265 nan 8.250 nan 0.000 0.438 29 K N 2.312 122.328 120.400 -0.641 0.000 2.350 29 K HA 0.306 4.626 4.320 0.000 0.000 0.279 29 K C -1.436 174.795 176.600 -0.617 0.000 1.027 29 K CA -0.061 55.602 56.287 -1.040 0.000 0.969 29 K CB 0.940 32.717 32.500 -1.204 0.000 0.954 29 K HN 0.702 nan 8.250 nan 0.000 0.474 30 A N 3.933 126.426 122.820 -0.546 0.000 2.491 30 A HA 0.282 4.602 4.320 0.000 0.000 0.293 30 A C -1.181 176.232 177.584 -0.285 0.000 1.047 30 A CA -0.692 51.147 52.037 -0.330 0.000 0.735 30 A CB 0.811 19.678 19.000 -0.221 0.000 1.281 30 A HN 0.879 nan 8.150 nan 0.000 0.398 31 D N 2.640 122.906 120.400 -0.223 0.000 2.735 31 D HA -0.181 4.459 4.640 0.000 0.000 0.235 31 D C 0.502 176.692 176.300 -0.184 0.000 1.175 31 D CA 1.866 55.765 54.000 -0.169 0.000 0.683 31 D CB -0.872 39.855 40.800 -0.120 0.000 1.008 31 D HN 0.799 nan 8.370 nan 0.000 0.416 32 N N -2.478 116.081 118.700 -0.236 0.000 2.732 32 N HA -0.209 4.531 4.740 0.000 0.000 0.250 32 N C 0.764 176.133 175.510 -0.235 0.000 1.097 32 N CA 1.786 54.705 53.050 -0.219 0.000 0.812 32 N CB -1.143 37.273 38.487 -0.117 0.000 1.148 32 N HN 0.642 nan 8.380 nan 0.000 0.572 33 G N -1.746 106.865 108.800 -0.315 0.000 3.140 33 G HA2 0.684 4.645 3.960 0.000 0.000 0.271 33 G HA3 0.684 4.645 3.960 0.000 0.000 0.271 33 G C -1.479 173.099 174.900 -0.537 0.000 1.370 33 G CA -0.698 44.255 45.100 -0.245 0.000 1.014 33 G HN 0.130 nan 8.290 nan 0.000 0.541 34 W N -0.984 120.265 121.300 -0.086 0.000 2.915 34 W HA 0.632 5.292 4.660 0.000 0.000 0.337 34 W C -0.873 175.590 176.519 -0.094 0.000 1.102 34 W CA -0.678 56.604 57.345 -0.105 0.000 1.224 34 W CB 2.260 31.660 29.460 -0.101 0.000 1.416 34 W HN 0.407 nan 8.180 nan 0.000 0.503 35 L N 2.428 123.722 121.223 0.118 0.000 2.356 35 L HA 0.482 4.823 4.340 0.000 0.000 0.277 35 L C -0.198 176.691 176.870 0.032 0.000 0.996 35 L CA -0.744 54.119 54.840 0.039 0.000 0.822 35 L CB 1.654 43.701 42.059 -0.020 0.000 1.256 35 L HN 0.515 nan 8.230 nan 0.000 0.413 36 Q N 3.275 123.076 119.800 0.002 0.000 2.313 36 Q HA 0.263 4.604 4.340 0.000 0.000 0.266 36 Q C -0.127 175.833 176.000 -0.068 0.000 0.989 36 Q CA 0.175 55.957 55.803 -0.036 0.000 0.890 36 Q CB 0.961 29.672 28.738 -0.044 0.000 1.200 36 Q HN 0.945 nan 8.270 nan 0.000 0.396 37 L N 2.664 123.816 121.223 -0.118 0.000 2.500 37 L HA 0.341 4.681 4.340 0.000 0.000 0.219 37 L C 0.288 177.041 176.870 -0.195 0.000 1.057 37 L CA 0.024 54.754 54.840 -0.185 0.000 0.854 37 L CB 0.406 42.266 42.059 -0.332 0.000 1.078 37 L HN 0.602 nan 8.230 nan 0.000 0.480 38 N N -1.502 117.088 118.700 -0.182 0.000 2.859 38 N HA 0.292 5.032 4.740 0.000 0.000 0.250 38 N C -1.380 174.058 175.510 -0.121 0.000 1.341 38 N CA -0.172 52.788 53.050 -0.150 0.000 0.881 38 N CB 2.172 40.550 38.487 -0.182 0.000 1.516 38 N HN -0.190 nan 8.380 nan 0.000 0.503 39 T N 0.025 114.524 114.554 -0.092 0.000 2.916 39 T HA 0.933 5.283 4.350 0.000 0.000 0.305 39 T C -1.742 172.920 174.700 -0.063 0.000 1.119 39 T CA -0.079 61.970 62.100 -0.084 0.000 1.008 39 T CB 0.886 69.710 68.868 -0.073 0.000 1.129 39 T HN 0.753 nan 8.240 nan 0.000 0.480 40 A N 3.085 125.868 122.820 -0.061 0.000 2.581 40 A HA 0.834 5.155 4.320 0.000 0.000 0.290 40 A C -1.685 175.878 177.584 -0.034 0.000 1.119 40 A CA -0.928 51.086 52.037 -0.039 0.000 0.670 40 A CB 1.458 20.441 19.000 -0.029 0.000 1.280 40 A HN 0.755 nan 8.150 nan 0.000 0.425 41 K N 1.016 121.407 120.400 -0.016 0.000 2.324 41 K HA 0.572 4.892 4.320 0.000 0.000 0.253 41 K C -0.413 176.189 176.600 0.003 0.000 0.932 41 K CA -0.474 55.808 56.287 -0.008 0.000 0.799 41 K CB 1.948 34.448 32.500 -0.001 0.000 1.154 41 K HN 0.896 nan 8.250 nan 0.000 0.425 42 T N -0.430 114.127 114.554 0.005 0.000 2.940 42 T HA 0.002 4.352 4.350 0.000 0.000 0.309 42 T C 0.328 175.037 174.700 0.016 0.000 1.056 42 T CA -0.655 61.455 62.100 0.017 0.000 1.137 42 T CB 0.324 69.196 68.868 0.007 0.000 0.976 42 T HN 0.616 nan 8.240 nan 0.000 0.547 43 D N 1.673 122.087 120.400 0.024 0.000 2.398 43 D HA 0.113 4.753 4.640 0.000 0.000 0.264 43 D C 1.371 177.682 176.300 0.020 0.000 1.263 43 D CA -0.818 53.194 54.000 0.020 0.000 1.037 43 D CB 0.500 41.312 40.800 0.020 0.000 1.101 43 D HN 0.682 nan 8.370 nan 0.000 0.551 44 K N -1.264 119.147 120.400 0.019 0.000 2.360 44 K HA -0.117 4.203 4.320 0.000 0.000 0.201 44 K C 0.173 176.784 176.600 0.018 0.000 1.046 44 K CA 1.248 57.547 56.287 0.020 0.000 0.945 44 K CB -0.204 32.307 32.500 0.018 0.000 0.750 44 K HN 0.221 nan 8.250 nan 0.000 0.464 45 D N 0.585 120.994 120.400 0.014 0.000 2.325 45 D HA 0.078 4.718 4.640 0.000 0.000 0.225 45 D C 0.770 177.080 176.300 0.016 0.000 1.096 45 D CA 0.721 54.726 54.000 0.008 0.000 0.844 45 D CB 0.644 41.441 40.800 -0.004 0.000 0.925 45 D HN 0.508 nan 8.370 nan 0.000 0.513 46 G N 1.710 110.523 108.800 0.023 0.000 2.168 46 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 46 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 46 G C 0.311 175.262 174.900 0.084 0.000 0.997 46 G CA -0.017 45.101 45.100 0.030 0.000 0.708 46 G HN 0.310 nan 8.290 nan 0.000 0.520 47 R N -0.899 119.648 120.500 0.079 0.000 2.664 47 R HA 0.735 5.076 4.340 0.000 0.000 0.286 47 R C -0.222 176.133 176.300 0.091 0.000 0.967 47 R CA -0.904 55.269 56.100 0.121 0.000 0.933 47 R CB 1.474 31.824 30.300 0.083 0.000 1.146 47 R HN 0.191 nan 8.270 nan 0.000 0.468 48 I N 2.706 123.344 120.570 0.112 0.000 2.437 48 I HA 0.177 4.347 4.170 0.000 0.000 0.279 48 I C 0.731 176.911 176.117 0.104 0.000 1.028 48 I CA -0.327 61.022 61.300 0.081 0.000 1.142 48 I CB 1.625 39.658 38.000 0.056 0.000 1.266 48 I HN 0.509 nan 8.210 nan 0.000 0.461 49 K N 4.141 124.590 120.400 0.081 0.000 2.211 49 K HA 0.107 4.427 4.320 0.000 0.000 0.203 49 K C 0.782 177.441 176.600 0.099 0.000 1.050 49 K CA 0.810 57.145 56.287 0.079 0.000 0.945 49 K CB 0.188 32.709 32.500 0.034 0.000 0.732 49 K HN 0.626 nan 8.250 nan 0.000 0.451 50 A N 1.034 123.910 122.820 0.093 0.000 3.127 50 A HA 0.229 4.549 4.320 0.000 0.000 0.319 50 A C 0.113 177.765 177.584 0.112 0.000 1.104 50 A CA -0.452 51.652 52.037 0.112 0.000 0.802 50 A CB 0.386 19.435 19.000 0.082 0.000 1.193 50 A HN 0.130 nan 8.150 nan 0.000 0.479 51 L N 0.998 122.303 121.223 0.136 0.000 2.375 51 L HA 0.237 4.578 4.340 0.000 0.000 0.215 51 L C 0.892 177.814 176.870 0.087 0.000 1.108 51 L CA 0.507 55.397 54.840 0.084 0.000 0.830 51 L CB -0.260 41.836 42.059 0.061 0.000 0.959 51 L HN 0.731 nan 8.230 nan 0.000 0.457 52 W N 3.345 124.650 121.300 0.009 0.000 2.223 52 W HA 0.142 4.802 4.660 0.000 0.000 0.334 52 W C -1.756 174.763 176.519 0.001 0.000 1.334 52 W CA -1.258 56.083 57.345 -0.006 0.000 1.246 52 W CB 0.407 29.863 29.460 -0.006 0.000 1.184 52 W HN 0.078 nan 8.180 nan 0.000 0.563 53 P HA -0.014 nan 4.420 nan 0.000 0.275 53 P C -1.086 176.294 177.300 0.134 0.000 1.270 53 P CA 0.360 63.423 63.100 -0.061 0.000 0.791 53 P CB 0.647 32.238 31.700 -0.181 0.000 1.089 54 E N 0.007 120.262 120.200 0.091 0.000 1.892 54 E HA 0.117 4.467 4.350 0.000 0.000 0.271 54 E C -0.183 176.488 176.600 0.118 0.000 1.146 54 E CA 0.043 56.511 56.400 0.114 0.000 1.096 54 E CB -0.397 29.343 29.700 0.068 0.000 1.155 54 E HN 0.288 nan 8.360 nan 0.000 0.458 55 Q N -0.503 119.414 119.800 0.194 0.000 2.438 55 Q HA 0.277 4.617 4.340 0.000 0.000 0.272 55 Q C -0.812 175.344 176.000 0.260 0.000 0.994 55 Q CA -1.186 54.726 55.803 0.182 0.000 0.887 55 Q CB 0.536 29.364 28.738 0.150 0.000 1.432 55 Q HN 0.196 nan 8.270 nan 0.000 0.392 56 T N -0.526 114.127 114.554 0.164 0.000 2.928 56 T HA 0.474 4.824 4.350 0.000 0.000 0.305 56 T C 0.538 175.351 174.700 0.188 0.000 1.035 56 T CA 0.017 62.185 62.100 0.114 0.000 1.145 56 T CB 0.696 69.603 68.868 0.063 0.000 0.963 56 T HN 0.719 nan 8.240 nan 0.000 0.545 57 A N 3.542 126.371 122.820 0.016 0.000 2.371 57 A HA 0.588 4.908 4.320 0.000 0.000 0.257 57 A C 0.969 178.595 177.584 0.070 0.000 1.089 57 A CA -0.513 51.521 52.037 -0.004 0.000 0.794 57 A CB -0.043 18.489 19.000 -0.780 0.000 1.029 57 A HN 1.198 nan 8.150 nan 0.000 0.488 58 T N -0.738 113.946 114.554 0.217 0.000 2.912 58 T HA 0.642 4.992 4.350 0.000 0.000 0.288 58 T C 0.256 175.086 174.700 0.217 0.000 1.030 58 T CA -0.009 62.198 62.100 0.179 0.000 1.020 58 T CB 1.025 70.001 68.868 0.181 0.000 1.056 58 T HN 1.055 nan 8.240 nan 0.000 0.480 59 T N -0.503 114.132 114.554 0.136 0.000 2.856 59 T HA 0.611 4.961 4.350 0.000 0.000 0.306 59 T C 0.848 175.636 174.700 0.145 0.000 1.062 59 T CA 0.153 62.338 62.100 0.142 0.000 1.083 59 T CB 0.255 69.177 68.868 0.090 0.000 0.984 59 T HN 1.848 nan 8.240 nan 0.000 0.542 60 G N 1.148 110.035 108.800 0.144 0.000 2.325 60 G HA2 0.272 4.233 3.960 0.000 0.000 0.285 60 G HA3 0.272 4.233 3.960 0.000 0.000 0.285 60 G C -2.035 172.837 174.900 -0.046 0.000 1.303 60 G CA -0.841 44.260 45.100 0.000 0.000 0.970 60 G HN 0.815 nan 8.290 nan 0.000 0.490 61 D N -0.086 120.137 120.400 -0.295 0.000 2.193 61 D HA 0.731 5.371 4.640 0.000 0.000 0.249 61 D C -0.624 175.336 176.300 -0.567 0.000 1.034 61 D CA 0.348 54.165 54.000 -0.306 0.000 0.902 61 D CB 1.255 41.905 40.800 -0.250 0.000 1.182 61 D HN 0.364 nan 8.370 nan 0.000 0.436 62 Y N -0.163 119.955 120.300 -0.304 0.000 2.638 62 Y HA 0.531 5.082 4.550 0.000 0.000 0.339 62 Y C 0.090 175.792 175.900 -0.328 0.000 1.084 62 Y CA -1.154 56.779 58.100 -0.279 0.000 1.068 62 Y CB 2.130 40.252 38.460 -0.564 0.000 1.294 62 Y HN 0.090 nan 8.280 nan 0.000 0.480 63 R N 1.459 121.932 120.500 -0.045 0.000 2.515 63 R HA 0.657 4.997 4.340 0.000 0.000 0.291 63 R C -2.099 174.152 176.300 -0.082 0.000 1.046 63 R CA -0.723 55.255 56.100 -0.203 0.000 0.914 63 R CB 1.400 31.230 30.300 -0.784 0.000 1.191 63 R HN 0.576 nan 8.270 nan 0.000 0.435 64 V N 1.595 121.522 119.914 0.021 0.000 2.472 64 V HA 0.707 4.827 4.120 0.000 0.000 0.290 64 V C -0.484 175.418 176.094 -0.320 0.000 1.037 64 V CA -0.616 61.575 62.300 -0.182 0.000 0.908 64 V CB 1.741 33.396 31.823 -0.281 0.000 0.985 64 V HN 0.396 nan 8.190 nan 0.000 0.454 65 V N 5.156 124.837 119.914 -0.388 0.000 2.376 65 V HA 0.466 4.586 4.120 0.000 0.000 0.287 65 V C -0.603 175.286 176.094 -0.341 0.000 1.015 65 V CA -0.240 61.885 62.300 -0.293 0.000 0.834 65 V CB 1.161 32.857 31.823 -0.213 0.000 1.001 65 V HN 0.781 nan 8.190 nan 0.000 0.428 66 F N 4.325 124.177 119.950 -0.164 0.000 2.424 66 F HA 0.401 4.928 4.527 0.000 0.000 0.356 66 F C 1.207 176.919 175.800 -0.147 0.000 1.110 66 F CA -0.592 57.305 58.000 -0.172 0.000 1.161 66 F CB 1.018 39.878 39.000 -0.233 0.000 1.115 66 F HN 0.263 nan 8.300 nan 0.000 0.507 67 K N 2.955 123.372 120.400 0.028 0.000 2.480 67 K HA 0.067 4.387 4.320 0.000 0.000 0.241 67 K C 1.171 177.796 176.600 0.041 0.000 1.261 67 K CA 0.088 56.385 56.287 0.017 0.000 1.193 67 K CB -0.456 32.042 32.500 -0.004 0.000 1.598 67 K HN 0.718 nan 8.250 nan 0.000 0.278 68 T N -3.623 110.959 114.554 0.048 0.000 3.043 68 T HA -0.031 4.319 4.350 0.000 0.000 0.263 68 T C 1.967 176.783 174.700 0.194 0.000 1.094 68 T CA 0.723 62.857 62.100 0.056 0.000 1.127 68 T CB 0.109 68.981 68.868 0.006 0.000 0.905 68 T HN 0.340 nan 8.240 nan 0.000 0.490 69 G N 1.890 110.799 108.800 0.182 0.000 2.446 69 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 69 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 69 G C 1.301 176.297 174.900 0.160 0.000 1.168 69 G CA 0.977 46.193 45.100 0.194 0.000 0.771 69 G HN 0.433 nan 8.290 nan 0.000 0.551 70 D N -0.676 119.788 120.400 0.106 0.000 2.144 70 D HA -0.108 4.532 4.640 0.000 0.000 0.200 70 D C 1.917 178.264 176.300 0.079 0.000 0.978 70 D CA 0.734 54.780 54.000 0.077 0.000 0.833 70 D CB -0.388 40.444 40.800 0.053 0.000 0.961 70 D HN 0.402 nan 8.370 nan 0.000 0.470 71 Y N 0.585 120.843 120.300 -0.070 0.000 2.128 71 Y HA -0.265 4.286 4.550 0.000 0.000 0.284 71 Y C 1.970 177.774 175.900 -0.160 0.000 1.154 71 Y CA 1.521 59.519 58.100 -0.170 0.000 1.149 71 Y CB -0.527 37.743 38.460 -0.318 0.000 0.976 71 Y HN -0.162 nan 8.280 nan 0.000 0.505 72 F N 0.730 120.664 119.950 -0.028 0.000 2.186 72 F HA -0.070 4.458 4.527 0.000 0.000 0.299 72 F C 2.523 178.263 175.800 -0.100 0.000 1.090 72 F CA 1.795 59.725 58.000 -0.117 0.000 1.307 72 F CB -0.745 38.258 39.000 0.007 0.000 1.019 72 F HN 0.011 nan 8.300 nan 0.000 0.489 73 K N 0.685 121.160 120.400 0.124 0.000 2.148 73 K HA -0.164 4.156 4.320 0.000 0.000 0.204 73 K C 1.881 178.490 176.600 0.016 0.000 1.050 73 K CA 1.206 57.532 56.287 0.065 0.000 0.942 73 K CB -0.017 32.517 32.500 0.057 0.000 0.724 73 K HN 0.129 nan 8.250 nan 0.000 0.446 74 K N 0.274 120.660 120.400 -0.023 0.000 2.147 74 K HA -0.136 4.184 4.320 0.000 0.000 0.205 74 K C 1.593 178.156 176.600 -0.061 0.000 1.049 74 K CA 1.352 57.611 56.287 -0.047 0.000 0.936 74 K CB 0.095 32.552 32.500 -0.072 0.000 0.722 74 K HN 0.266 nan 8.250 nan 0.000 0.446 75 Q N 0.532 120.282 119.800 -0.083 0.000 2.280 75 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 75 Q C -0.618 175.383 176.000 0.002 0.000 0.903 75 Q CA -0.205 55.565 55.803 -0.055 0.000 0.948 75 Q CB 0.350 29.037 28.738 -0.086 0.000 1.058 75 Q HN 0.241 nan 8.270 nan 0.000 0.493 76 N N 0.542 119.250 118.700 0.013 0.000 2.735 76 N HA -0.189 4.551 4.740 0.000 0.000 0.248 76 N C -1.102 174.429 175.510 0.035 0.000 1.083 76 N CA 0.811 53.875 53.050 0.023 0.000 0.703 76 N CB -1.414 37.082 38.487 0.014 0.000 1.005 76 N HN 0.315 nan 8.380 nan 0.000 0.550 77 L N 0.840 122.098 121.223 0.058 0.000 2.333 77 L HA 0.317 4.657 4.340 0.000 0.000 0.280 77 L C 0.789 177.661 176.870 0.003 0.000 1.004 77 L CA -0.606 54.256 54.840 0.037 0.000 0.820 77 L CB 1.689 43.789 42.059 0.070 0.000 1.247 77 L HN -0.030 nan 8.230 nan 0.000 0.416 78 E N 1.629 121.814 120.200 -0.025 0.000 2.373 78 E HA 0.237 4.587 4.350 0.000 0.000 0.267 78 E C -0.578 175.853 176.600 -0.282 0.000 1.032 78 E CA -0.028 56.340 56.400 -0.053 0.000 0.889 78 E CB 1.585 31.314 29.700 0.047 0.000 0.984 78 E HN 0.390 nan 8.360 nan 0.000 0.425 79 S N 1.795 117.319 115.700 -0.294 0.000 2.548 79 S HA 0.227 4.697 4.470 0.000 0.000 0.286 79 S C -0.097 174.249 174.600 -0.424 0.000 1.098 79 S CA -0.706 57.189 58.200 -0.509 0.000 0.930 79 S CB 0.727 63.847 63.200 -0.133 0.000 1.070 79 S HN 0.535 nan 8.310 nan 0.000 0.480 80 F N 3.585 122.981 119.950 -0.923 0.000 2.293 80 F HA 0.336 4.863 4.527 0.000 0.000 0.300 80 F C -0.200 175.188 175.800 -0.687 0.000 1.086 80 F CA 0.281 57.798 58.000 -0.804 0.000 1.375 80 F CB -0.021 38.337 39.000 -1.070 0.000 1.045 80 F HN 0.519 nan 8.300 nan 0.000 0.516 81 F N 1.779 121.689 119.950 -0.066 0.000 2.411 81 F HA 0.367 4.894 4.527 0.000 0.000 0.352 81 F C -1.304 174.465 175.800 -0.052 0.000 1.123 81 F CA -2.804 55.142 58.000 -0.091 0.000 1.044 81 F CB 0.214 39.232 39.000 0.030 0.000 1.135 81 F HN -0.261 nan 8.300 nan 0.000 0.461 82 P HA -0.113 nan 4.420 nan 0.000 0.218 82 P C -0.373 176.966 177.300 0.066 0.000 1.149 82 P CA 1.364 64.490 63.100 0.043 0.000 0.817 82 P CB 0.428 32.127 31.700 -0.002 0.000 0.785 83 E N -1.405 118.833 120.200 0.065 0.000 2.439 83 E HA 0.527 4.877 4.350 0.000 0.000 0.279 83 E C -1.282 175.307 176.600 -0.018 0.000 1.077 83 E CA -0.993 55.424 56.400 0.028 0.000 0.849 83 E CB 0.709 30.405 29.700 -0.008 0.000 1.408 83 E HN -0.172 nan 8.360 nan 0.000 0.457 84 I N 1.671 122.191 120.570 -0.084 0.000 2.437 84 I HA 0.317 4.487 4.170 0.000 0.000 0.279 84 I C -2.406 173.675 176.117 -0.060 0.000 1.028 84 I CA -2.193 58.977 61.300 -0.216 0.000 1.142 84 I CB 1.756 39.385 38.000 -0.618 0.000 1.266 84 I HN 0.255 nan 8.210 nan 0.000 0.461 85 P HA 0.237 nan 4.420 nan 0.000 0.280 85 P C -0.756 176.543 177.300 -0.001 0.000 1.244 85 P CA -0.263 62.789 63.100 -0.080 0.000 0.784 85 P CB 2.020 33.638 31.700 -0.138 0.000 0.913 86 V N 3.518 123.451 119.914 0.033 0.000 2.482 86 V HA 0.266 4.386 4.120 0.000 0.000 0.295 86 V C 0.199 176.395 176.094 0.170 0.000 1.026 86 V CA -0.554 61.822 62.300 0.127 0.000 0.856 86 V CB 1.633 33.578 31.823 0.202 0.000 1.001 86 V HN 0.483 nan 8.190 nan 0.000 0.424 87 E N 4.811 125.091 120.200 0.132 0.000 2.216 87 E HA 0.712 5.062 4.350 0.000 0.000 0.279 87 E C -1.157 175.596 176.600 0.256 0.000 0.997 87 E CA -0.361 56.107 56.400 0.113 0.000 0.817 87 E CB 2.027 31.755 29.700 0.047 0.000 1.096 87 E HN 0.624 nan 8.360 nan 0.000 0.393 88 F N -1.355 118.627 119.950 0.052 0.000 2.645 88 F HA 0.418 4.945 4.527 0.000 0.000 0.310 88 F C -0.567 175.267 175.800 0.056 0.000 1.102 88 F CA -1.262 56.773 58.000 0.057 0.000 0.952 88 F CB 1.040 40.107 39.000 0.112 0.000 1.326 88 F HN 0.289 nan 8.300 nan 0.000 0.456 89 H N 2.532 121.746 119.070 0.241 0.000 2.548 89 H HA 0.470 5.026 4.556 0.000 0.000 0.331 89 H C -0.576 174.860 175.328 0.180 0.000 1.093 89 H CA -0.153 55.986 56.048 0.152 0.000 1.367 89 H CB 2.160 32.019 29.762 0.161 0.000 1.455 89 H HN 0.556 nan 8.280 nan 0.000 0.519 90 I N 3.333 124.018 120.570 0.193 0.000 2.371 90 I HA 0.050 4.220 4.170 0.000 0.000 0.282 90 I C 0.665 176.876 176.117 0.157 0.000 1.031 90 I CA -0.084 61.215 61.300 -0.001 0.000 1.180 90 I CB 0.558 38.377 38.000 -0.302 0.000 1.336 90 I HN 0.572 nan 8.210 nan 0.000 0.467 91 N N 3.788 122.629 118.700 0.235 0.000 2.395 91 N HA 0.019 4.759 4.740 0.000 0.000 0.175 91 N C -0.093 175.502 175.510 0.142 0.000 1.029 91 N CA 0.684 53.832 53.050 0.164 0.000 0.897 91 N CB 0.311 38.877 38.487 0.132 0.000 0.991 91 N HN 0.332 nan 8.380 nan 0.000 0.441 92 K N 0.448 120.971 120.400 0.206 0.000 2.535 92 K HA 0.157 4.477 4.320 0.000 0.000 0.253 92 K C 0.480 177.168 176.600 0.146 0.000 0.953 92 K CA -0.330 56.041 56.287 0.140 0.000 0.863 92 K CB 2.071 34.633 32.500 0.104 0.000 1.111 92 K HN -0.116 nan 8.250 nan 0.000 0.431 93 V N 0.186 120.129 119.914 0.049 0.000 2.970 93 V HA -0.098 4.022 4.120 0.000 0.000 0.260 93 V C 0.567 176.626 176.094 -0.059 0.000 1.100 93 V CA 1.421 63.697 62.300 -0.040 0.000 1.122 93 V CB -0.367 31.424 31.823 -0.054 0.000 0.721 93 V HN 0.649 nan 8.190 nan 0.000 0.483 94 N N 0.641 119.337 118.700 -0.007 0.000 2.254 94 N HA 0.122 4.862 4.740 0.000 0.000 0.190 94 N C 0.680 176.187 175.510 -0.006 0.000 1.107 94 N CA 0.205 53.241 53.050 -0.023 0.000 0.869 94 N CB 0.264 38.740 38.487 -0.019 0.000 0.983 94 N HN 0.887 nan 8.380 nan 0.000 0.487 95 E N 0.186 120.394 120.200 0.013 0.000 2.312 95 E HA 0.076 4.426 4.350 0.000 0.000 0.259 95 E C -0.755 175.814 176.600 -0.052 0.000 1.122 95 E CA -0.662 55.709 56.400 -0.048 0.000 0.922 95 E CB 0.691 30.316 29.700 -0.125 0.000 1.109 95 E HN 0.121 nan 8.360 nan 0.000 0.442 96 H N 0.204 119.140 119.070 -0.224 0.000 2.502 96 H HA 0.268 4.824 4.556 0.000 0.000 0.327 96 H C -1.725 173.404 175.328 -0.332 0.000 1.099 96 H CA -0.325 55.629 56.048 -0.156 0.000 1.323 96 H CB 0.441 30.137 29.762 -0.109 0.000 1.450 96 H HN 0.413 nan 8.280 nan 0.000 0.502 97 Y N 3.715 123.682 120.300 -0.555 0.000 2.350 97 Y HA 0.262 4.812 4.550 0.000 0.000 0.338 97 Y C -0.181 175.369 175.900 -0.583 0.000 0.961 97 Y CA -0.689 57.144 58.100 -0.444 0.000 1.100 97 Y CB 1.270 39.608 38.460 -0.204 0.000 1.179 97 Y HN 0.679 nan 8.280 nan 0.000 0.454 98 H N 2.950 121.756 119.070 -0.440 0.000 2.658 98 H HA 0.644 5.200 4.556 0.000 0.000 0.337 98 H C -1.793 173.375 175.328 -0.267 0.000 1.009 98 H CA -0.816 55.053 56.048 -0.297 0.000 1.231 98 H CB 1.389 31.052 29.762 -0.166 0.000 1.508 98 H HN 0.541 nan 8.280 nan 0.000 0.517 99 V N 7.693 127.396 119.914 -0.351 0.000 2.320 99 V HA 0.220 4.340 4.120 0.000 0.000 0.268 99 V C -2.437 173.359 176.094 -0.496 0.000 1.021 99 V CA -1.414 60.618 62.300 -0.446 0.000 0.813 99 V CB 0.663 32.261 31.823 -0.375 0.000 1.054 99 V HN 0.702 nan 8.190 nan 0.000 0.444 100 P HA 0.418 nan 4.420 nan 0.000 0.276 100 P C -0.923 175.890 177.300 -0.812 0.000 1.244 100 P CA -0.486 61.977 63.100 -1.061 0.000 0.801 100 P CB 1.091 32.020 31.700 -1.285 0.000 1.006 101 L N 2.121 122.885 121.223 -0.764 0.000 2.406 101 L HA 0.410 4.750 4.340 0.000 0.000 0.272 101 L C -1.452 175.201 176.870 -0.362 0.000 0.980 101 L CA -0.381 54.071 54.840 -0.648 0.000 0.831 101 L CB 1.018 42.357 42.059 -1.199 0.000 1.253 101 L HN 0.170 nan 8.230 nan 0.000 0.406 102 L N 5.811 126.951 121.223 -0.137 0.000 2.257 102 L HA 0.481 4.821 4.340 0.000 0.000 0.290 102 L C -0.819 176.062 176.870 0.017 0.000 1.044 102 L CA -0.572 54.258 54.840 -0.016 0.000 0.810 102 L CB 1.372 43.474 42.059 0.072 0.000 1.193 102 L HN 0.495 nan 8.230 nan 0.000 0.425 103 L N 3.244 124.485 121.223 0.029 0.000 2.356 103 L HA 0.616 4.956 4.340 0.000 0.000 0.277 103 L C -0.377 176.642 176.870 0.248 0.000 0.996 103 L CA 0.358 55.263 54.840 0.109 0.000 0.822 103 L CB 1.934 43.995 42.059 0.004 0.000 1.256 103 L HN 0.532 nan 8.230 nan 0.000 0.413 104 S N 2.381 118.270 115.700 0.316 0.000 2.667 104 S HA 0.381 4.851 4.470 0.000 0.000 0.292 104 S C 0.500 175.256 174.600 0.261 0.000 1.126 104 S CA -0.637 57.752 58.200 0.315 0.000 0.881 104 S CB 1.931 65.267 63.200 0.227 0.000 1.132 104 S HN 0.695 nan 8.310 nan 0.000 0.492 105 Q N -0.321 119.427 119.800 -0.087 0.000 2.152 105 Q HA -0.142 4.199 4.340 0.000 0.000 0.206 105 Q C 0.013 175.787 176.000 -0.377 0.000 0.985 105 Q CA 1.853 57.320 55.803 -0.560 0.000 0.863 105 Q CB -0.145 28.254 28.738 -0.566 0.000 0.904 105 Q HN 0.697 nan 8.270 nan 0.000 0.422 106 Y N -1.563 118.814 120.300 0.128 0.000 2.719 106 Y HA 0.445 4.995 4.550 0.000 0.000 0.251 106 Y C 0.350 176.475 175.900 0.375 0.000 1.159 106 Y CA -0.409 57.778 58.100 0.145 0.000 1.166 106 Y CB 1.661 40.073 38.460 -0.079 0.000 1.219 106 Y HN -0.034 nan 8.280 nan 0.000 0.551 107 G N -0.105 109.068 108.800 0.621 0.000 2.667 107 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 107 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 107 G C -1.998 173.097 174.900 0.324 0.000 1.467 107 G CA -0.752 44.601 45.100 0.421 0.000 0.852 107 G HN 0.044 nan 8.290 nan 0.000 0.521 108 Y N -1.561 118.737 120.300 -0.003 0.000 2.689 108 Y HA 0.853 5.403 4.550 0.000 0.000 0.333 108 Y C -0.537 175.319 175.900 -0.074 0.000 1.208 108 Y CA -1.440 56.610 58.100 -0.083 0.000 1.055 108 Y CB 1.244 39.568 38.460 -0.227 0.000 1.304 108 Y HN 0.614 nan 8.280 nan 0.000 0.455 109 S N 0.559 116.345 115.700 0.144 0.000 2.549 109 S HA 0.769 5.239 4.470 0.000 0.000 0.280 109 S C -1.158 173.535 174.600 0.155 0.000 1.109 109 S CA -0.692 57.564 58.200 0.093 0.000 0.905 109 S CB 2.050 65.296 63.200 0.077 0.000 1.081 109 S HN 0.897 nan 8.310 nan 0.000 0.477 110 T N 1.492 116.141 114.554 0.159 0.000 2.864 110 T HA 0.827 5.177 4.350 0.000 0.000 0.299 110 T C -2.143 172.667 174.700 0.183 0.000 1.166 110 T CA -0.562 61.574 62.100 0.060 0.000 1.007 110 T CB 1.077 69.939 68.868 -0.010 0.000 1.219 110 T HN 0.732 nan 8.240 nan 0.000 0.506 111 Y N -0.497 119.759 120.300 -0.074 0.000 2.702 111 Y HA 0.599 5.149 4.550 0.000 0.000 0.336 111 Y C -0.817 175.030 175.900 -0.088 0.000 1.203 111 Y CA -1.478 56.589 58.100 -0.055 0.000 1.072 111 Y CB 0.815 39.245 38.460 -0.050 0.000 1.327 111 Y HN 0.720 nan 8.280 nan 0.000 0.456 112 R N 1.755 122.293 120.500 0.065 0.000 2.296 112 R HA 0.534 4.874 4.340 0.000 0.000 0.323 112 R C 0.331 176.688 176.300 0.095 0.000 1.067 112 R CA 0.265 56.355 56.100 -0.016 0.000 0.946 112 R CB 0.239 30.569 30.300 0.050 0.000 0.991 112 R HN 1.022 nan 8.270 nan 0.000 0.448 113 G N 2.107 110.858 108.800 -0.083 0.000 2.588 113 G HA2 0.192 4.152 3.960 0.000 0.000 0.281 113 G HA3 0.192 4.152 3.960 0.000 0.000 0.281 113 G C -0.454 174.585 174.900 0.233 0.000 1.236 113 G CA -0.545 44.630 45.100 0.125 0.000 0.969 113 G HN 0.758 nan 8.290 nan 0.000 0.504 114 S N 0.000 115.890 115.700 0.317 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 58.325 58.200 0.209 0.000 1.107 114 S CB 0.000 63.289 63.200 0.149 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517