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 1p3h_1_G DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTASGLVIP DTAKEKPQEG TVVAVGPGRW DATA SEQUENCE DEDGEKRIPL DVAEGDTVIY SKYGGTEIKY NGEEYLILSA RDVLAVVSK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 K N -0.170 120.236 120.400 0.010 0.000 2.469 2 K HA 0.636 4.956 4.320 0.000 0.000 0.254 2 K C -0.710 175.874 176.600 -0.027 0.000 0.939 2 K CA -0.441 55.861 56.287 0.024 0.000 0.812 2 K CB 2.418 34.950 32.500 0.053 0.000 1.301 2 K HN 0.083 nan 8.250 nan 0.000 0.433 3 V N 3.297 123.168 119.914 -0.071 0.000 2.540 3 V HA 0.059 4.179 4.120 0.000 0.000 0.297 3 V C -0.175 175.781 176.094 -0.230 0.000 1.024 3 V CA 0.116 62.289 62.300 -0.211 0.000 1.105 3 V CB 0.259 31.819 31.823 -0.439 0.000 0.938 3 V HN 0.712 nan 8.190 nan 0.000 0.482 4 N N 5.075 123.665 118.700 -0.183 0.000 2.448 4 N HA 0.421 5.161 4.740 0.000 0.000 0.279 4 N C -0.878 174.532 175.510 -0.168 0.000 1.025 4 N CA -0.534 52.423 53.050 -0.155 0.000 0.898 4 N CB 1.159 39.592 38.487 -0.091 0.000 1.303 4 N HN 0.570 nan 8.380 nan 0.000 0.495 5 I N 3.021 123.473 120.570 -0.197 0.000 2.352 5 I HA 0.183 4.353 4.170 0.000 0.000 0.290 5 I C 0.053 176.097 176.117 -0.122 0.000 1.036 5 I CA -0.300 60.895 61.300 -0.174 0.000 1.336 5 I CB 0.690 38.558 38.000 -0.219 0.000 1.407 5 I HN 0.342 nan 8.210 nan 0.000 0.497 6 K N 7.541 127.884 120.400 -0.096 0.000 2.389 6 K HA 0.435 4.755 4.320 0.000 0.000 0.261 6 K C -2.469 174.093 176.600 -0.064 0.000 1.014 6 K CA -1.639 54.604 56.287 -0.073 0.000 0.920 6 K CB 0.943 33.407 32.500 -0.060 0.000 1.149 6 K HN 0.258 nan 8.250 nan 0.000 0.444 7 P HA 0.091 nan 4.420 nan 0.000 0.271 7 P C -0.549 176.724 177.300 -0.046 0.000 1.226 7 P CA -0.139 62.929 63.100 -0.054 0.000 0.765 7 P CB 0.581 32.248 31.700 -0.055 0.000 0.835 8 L N 1.945 123.147 121.223 -0.035 0.000 2.469 8 L HA 0.245 4.585 4.340 0.000 0.000 0.253 8 L C 1.339 178.193 176.870 -0.028 0.000 1.143 8 L CA -0.656 54.169 54.840 -0.024 0.000 0.804 8 L CB 0.020 42.076 42.059 -0.005 0.000 1.214 8 L HN 0.410 nan 8.230 nan 0.000 0.476 9 E N 0.721 120.908 120.200 -0.022 0.000 3.500 9 E HA -0.315 4.035 4.350 0.000 0.000 0.337 9 E C 0.140 176.707 176.600 -0.054 0.000 1.533 9 E CA 2.034 58.416 56.400 -0.029 0.000 1.949 9 E CB -0.456 29.246 29.700 0.003 0.000 1.853 9 E HN 0.945 nan 8.360 nan 0.000 0.459 10 D N 0.795 121.171 120.400 -0.039 0.000 2.460 10 D HA 0.126 4.766 4.640 0.000 0.000 0.229 10 D C -0.368 175.911 176.300 -0.035 0.000 1.170 10 D CA 0.097 54.072 54.000 -0.042 0.000 0.827 10 D CB -0.261 40.521 40.800 -0.030 0.000 0.973 10 D HN 0.162 nan 8.370 nan 0.000 0.496 11 K N 0.562 120.940 120.400 -0.037 0.000 2.098 11 K HA 0.622 4.942 4.320 0.000 0.000 0.257 11 K C 0.395 176.967 176.600 -0.047 0.000 0.999 11 K CA -0.771 55.493 56.287 -0.040 0.000 0.924 11 K CB 1.816 34.293 32.500 -0.038 0.000 1.028 11 K HN 0.208 nan 8.250 nan 0.000 0.466 12 I N -1.547 118.990 120.570 -0.055 0.000 2.865 12 I HA 0.438 4.608 4.170 0.000 0.000 0.302 12 I C -1.426 174.650 176.117 -0.068 0.000 1.140 12 I CA -1.476 59.789 61.300 -0.058 0.000 1.021 12 I CB 1.527 39.492 38.000 -0.057 0.000 1.233 12 I HN 0.305 nan 8.210 nan 0.000 0.427 13 L N 5.018 126.209 121.223 -0.054 0.000 2.275 13 L HA 0.702 5.042 4.340 0.000 0.000 0.288 13 L C -0.833 176.031 176.870 -0.011 0.000 1.046 13 L CA -0.220 54.599 54.840 -0.034 0.000 0.805 13 L CB 1.473 43.507 42.059 -0.043 0.000 1.193 13 L HN 0.546 nan 8.230 nan 0.000 0.426 14 V N 4.743 124.642 119.914 -0.025 0.000 2.680 14 V HA 0.501 4.622 4.120 0.000 0.000 0.309 14 V C -0.420 175.696 176.094 0.036 0.000 1.052 14 V CA -0.703 61.560 62.300 -0.061 0.000 0.908 14 V CB 1.880 33.501 31.823 -0.337 0.000 1.001 14 V HN 0.828 nan 8.190 nan 0.000 0.431 15 Q N 2.144 121.960 119.800 0.026 0.000 2.257 15 Q HA 0.756 5.096 4.340 0.000 0.000 0.262 15 Q C -0.262 175.700 176.000 -0.063 0.000 0.997 15 Q CA -0.656 55.081 55.803 -0.109 0.000 0.873 15 Q CB 1.846 30.492 28.738 -0.155 0.000 1.312 15 Q HN 0.956 nan 8.270 nan 0.000 0.450 16 A N 3.414 126.159 122.820 -0.125 0.000 2.395 16 A HA 0.201 4.521 4.320 0.000 0.000 0.286 16 A C -0.501 177.065 177.584 -0.031 0.000 1.193 16 A CA -0.205 51.810 52.037 -0.036 0.000 0.852 16 A CB -0.390 18.577 19.000 -0.056 0.000 1.118 16 A HN 0.957 nan 8.150 nan 0.000 0.524 17 N N 1.445 120.153 118.700 0.014 0.000 2.238 17 N HA 0.149 4.889 4.740 0.000 0.000 0.222 17 N C -0.415 175.093 175.510 -0.002 0.000 1.133 17 N CA 0.077 53.128 53.050 0.002 0.000 0.854 17 N CB 0.592 39.089 38.487 0.016 0.000 1.041 17 N HN 0.791 nan 8.380 nan 0.000 0.510 18 E N -0.052 120.147 120.200 -0.003 0.000 2.369 18 E HA 0.717 5.068 4.350 0.000 0.000 0.270 18 E C -1.047 175.547 176.600 -0.010 0.000 0.909 18 E CA -1.035 55.359 56.400 -0.010 0.000 0.775 18 E CB 2.166 31.856 29.700 -0.017 0.000 1.270 18 E HN 0.094 nan 8.360 nan 0.000 0.445 19 A N 1.400 124.214 122.820 -0.011 0.000 2.288 19 A HA 0.510 4.830 4.320 0.000 0.000 0.328 19 A C -0.550 177.030 177.584 -0.007 0.000 1.123 19 A CA -0.603 51.428 52.037 -0.010 0.000 0.861 19 A CB 0.662 19.655 19.000 -0.010 0.000 1.272 19 A HN 0.603 nan 8.150 nan 0.000 0.490 20 E N 0.411 120.609 120.200 -0.004 0.000 2.418 20 E HA 0.256 4.606 4.350 0.000 0.000 0.261 20 E C -0.250 176.347 176.600 -0.004 0.000 1.070 20 E CA 0.461 56.861 56.400 -0.001 0.000 0.931 20 E CB 0.258 29.959 29.700 0.001 0.000 0.954 20 E HN 0.518 nan 8.360 nan 0.000 0.439 21 T N 2.944 117.496 114.554 -0.003 0.000 2.829 21 T HA 0.060 4.410 4.350 0.000 0.000 0.293 21 T C 0.022 174.719 174.700 -0.004 0.000 0.970 21 T CA 0.021 62.118 62.100 -0.005 0.000 1.168 21 T CB 0.250 69.115 68.868 -0.005 0.000 0.911 21 T HN 0.324 nan 8.240 nan 0.000 0.535 22 T N 3.408 117.958 114.554 -0.005 0.000 2.902 22 T HA 0.593 4.943 4.350 0.000 0.000 0.280 22 T C 0.776 175.473 174.700 -0.004 0.000 0.992 22 T CA -0.836 61.262 62.100 -0.005 0.000 1.015 22 T CB 1.113 69.978 68.868 -0.005 0.000 1.044 22 T HN 0.771 nan 8.240 nan 0.000 0.520 23 T N -1.937 112.614 114.554 -0.004 0.000 2.907 23 T HA 0.664 5.014 4.350 0.000 0.000 0.290 23 T C 1.076 175.774 174.700 -0.003 0.000 1.066 23 T CA -0.565 61.533 62.100 -0.003 0.000 1.012 23 T CB 1.466 70.332 68.868 -0.002 0.000 1.184 23 T HN 0.474 nan 8.240 nan 0.000 0.522 24 A N 0.383 123.201 122.820 -0.003 0.000 2.239 24 A HA 0.256 4.576 4.320 0.000 0.000 0.209 24 A C 1.833 179.416 177.584 -0.003 0.000 1.171 24 A CA 0.704 52.739 52.037 -0.003 0.000 0.768 24 A CB -0.817 18.181 19.000 -0.003 0.000 0.790 24 A HN 0.747 nan 8.150 nan 0.000 0.478 25 S N -2.419 113.279 115.700 -0.002 0.000 2.603 25 S HA 0.419 4.890 4.470 0.000 0.000 0.232 25 S C 1.352 175.951 174.600 -0.002 0.000 1.016 25 S CA 0.562 58.761 58.200 -0.002 0.000 0.976 25 S CB 0.725 63.925 63.200 -0.001 0.000 0.921 25 S HN 1.452 nan 8.310 nan 0.000 0.516 26 G N 1.678 110.477 108.800 -0.002 0.000 2.232 26 G HA2 -0.215 3.746 3.960 0.000 0.000 0.226 26 G HA3 -0.215 3.746 3.960 0.000 0.000 0.226 26 G C 0.009 174.908 174.900 -0.002 0.000 0.996 26 G CA -0.343 44.755 45.100 -0.002 0.000 0.626 26 G HN 0.419 nan 8.290 nan 0.000 0.509 27 L N 1.675 122.898 121.223 -0.001 0.000 2.499 27 L HA 0.394 4.735 4.340 0.000 0.000 0.273 27 L C 0.832 177.702 176.870 -0.000 0.000 1.195 27 L CA -0.352 54.488 54.840 -0.000 0.000 0.882 27 L CB 0.958 43.017 42.059 0.000 0.000 1.133 27 L HN -0.034 nan 8.230 nan 0.000 0.483 28 V N 5.224 125.138 119.914 0.000 0.000 2.385 28 V HA 0.179 4.300 4.120 0.000 0.000 0.269 28 V C 0.380 176.475 176.094 0.002 0.000 1.043 28 V CA -0.306 61.994 62.300 0.000 0.000 0.906 28 V CB 1.121 32.944 31.823 0.000 0.000 0.995 28 V HN 0.392 nan 8.190 nan 0.000 0.467 29 I N 8.501 129.072 120.570 0.001 0.000 2.310 29 I HA 0.341 4.511 4.170 0.000 0.000 0.287 29 I C -1.776 174.344 176.117 0.005 0.000 1.073 29 I CA -2.934 58.368 61.300 0.003 0.000 1.216 29 I CB 0.627 38.628 38.000 0.002 0.000 1.415 29 I HN 0.412 nan 8.210 nan 0.000 0.480 30 P HA 0.144 nan 4.420 nan 0.000 0.274 30 P C -0.585 176.723 177.300 0.014 0.000 1.237 30 P CA -0.287 62.820 63.100 0.011 0.000 0.793 30 P CB 1.450 33.158 31.700 0.013 0.000 0.977 31 D N 0.300 120.711 120.400 0.018 0.000 2.443 31 D HA 0.159 4.799 4.640 0.000 0.000 0.221 31 D C 0.735 177.054 176.300 0.033 0.000 1.097 31 D CA -0.334 53.680 54.000 0.022 0.000 0.865 31 D CB 0.408 41.221 40.800 0.021 0.000 1.034 31 D HN 0.090 nan 8.370 nan 0.000 0.511 32 T N 2.079 116.652 114.554 0.032 0.000 2.851 32 T HA 0.004 4.354 4.350 0.000 0.000 0.262 32 T C 1.944 176.675 174.700 0.051 0.000 1.043 32 T CA 1.006 63.129 62.100 0.038 0.000 1.140 32 T CB -0.090 68.797 68.868 0.031 0.000 0.872 32 T HN 0.491 nan 8.240 nan 0.000 0.446 33 A N 1.540 124.391 122.820 0.051 0.000 1.940 33 A HA -0.065 4.255 4.320 0.000 0.000 0.219 33 A C 1.005 178.649 177.584 0.101 0.000 1.176 33 A CA 1.259 53.338 52.037 0.069 0.000 0.631 33 A CB -0.506 18.522 19.000 0.046 0.000 0.814 33 A HN 0.587 nan 8.150 nan 0.000 0.446 34 K N -1.305 119.144 120.400 0.082 0.000 3.549 34 K HA -0.174 4.146 4.320 0.000 0.000 0.275 34 K C -0.324 176.343 176.600 0.113 0.000 1.060 34 K CA 0.865 57.213 56.287 0.101 0.000 0.812 34 K CB -1.419 31.158 32.500 0.129 0.000 1.374 34 K HN 0.781 nan 8.250 nan 0.000 0.455 35 E N -0.038 120.196 120.200 0.056 0.000 2.490 35 E HA 0.068 4.418 4.350 0.000 0.000 0.209 35 E C 0.188 176.789 176.600 0.002 0.000 0.971 35 E CA -0.201 56.211 56.400 0.020 0.000 0.988 35 E CB 0.446 30.134 29.700 -0.020 0.000 1.029 35 E HN 0.340 nan 8.360 nan 0.000 0.496 36 K N 2.752 123.152 120.400 -0.000 0.000 2.205 36 K HA 0.224 4.544 4.320 0.000 0.000 0.279 36 K C -2.287 174.284 176.600 -0.048 0.000 1.027 36 K CA -2.286 53.986 56.287 -0.025 0.000 0.932 36 K CB 0.685 33.168 32.500 -0.028 0.000 1.032 36 K HN -0.115 nan 8.250 nan 0.000 0.466 37 P HA 0.087 nan 4.420 nan 0.000 0.274 37 P C -1.056 176.091 177.300 -0.255 0.000 1.237 37 P CA -0.280 62.728 63.100 -0.152 0.000 0.793 37 P CB 1.272 32.903 31.700 -0.115 0.000 0.977 38 Q N -0.016 119.459 119.800 -0.543 0.000 2.633 38 Q HA 0.385 4.726 4.340 0.000 0.000 0.292 38 Q C -0.933 174.655 176.000 -0.686 0.000 1.089 38 Q CA -0.773 54.682 55.803 -0.581 0.000 0.811 38 Q CB 2.331 30.748 28.738 -0.535 0.000 1.472 38 Q HN 0.480 nan 8.270 nan 0.000 0.464 39 E N -0.585 119.421 120.200 -0.323 0.000 2.234 39 E HA 0.649 5.000 4.350 0.000 0.000 0.266 39 E C -1.291 175.378 176.600 0.116 0.000 0.877 39 E CA -0.440 55.904 56.400 -0.094 0.000 0.758 39 E CB 1.701 31.372 29.700 -0.049 0.000 1.170 39 E HN 0.754 nan 8.360 nan 0.000 0.415 40 G N 1.437 110.413 108.800 0.292 0.000 2.682 40 G HA2 0.420 4.380 3.960 0.000 0.000 0.303 40 G HA3 0.420 4.380 3.960 0.000 0.000 0.303 40 G C -1.239 173.750 174.900 0.148 0.000 1.341 40 G CA -0.465 44.788 45.100 0.255 0.000 0.784 40 G HN 0.361 nan 8.290 nan 0.000 0.497 41 T N 0.637 115.240 114.554 0.083 0.000 2.792 41 T HA 0.476 4.826 4.350 0.000 0.000 0.280 41 T C 0.049 174.772 174.700 0.040 0.000 0.990 41 T CA -0.277 61.856 62.100 0.055 0.000 0.960 41 T CB 1.640 70.533 68.868 0.042 0.000 0.939 41 T HN 0.454 nan 8.240 nan 0.000 0.439 42 V N 4.619 124.551 119.914 0.030 0.000 2.450 42 V HA 0.032 4.152 4.120 0.000 0.000 0.281 42 V C 1.236 177.347 176.094 0.029 0.000 1.019 42 V CA 0.231 62.539 62.300 0.013 0.000 1.062 42 V CB 0.510 32.337 31.823 0.005 0.000 0.979 42 V HN 0.855 nan 8.190 nan 0.000 0.477 43 V N 3.736 123.676 119.914 0.043 0.000 2.949 43 V HA 0.443 4.564 4.120 0.000 0.000 0.245 43 V C 0.809 176.913 176.094 0.017 0.000 1.086 43 V CA 1.178 63.514 62.300 0.059 0.000 1.097 43 V CB 0.208 32.113 31.823 0.137 0.000 0.762 43 V HN 0.946 nan 8.190 nan 0.000 0.470 44 A N 0.120 122.937 122.820 -0.005 0.000 2.589 44 A HA 0.732 5.052 4.320 0.000 0.000 0.296 44 A C -1.135 176.428 177.584 -0.035 0.000 1.062 44 A CA -0.171 51.850 52.037 -0.027 0.000 0.686 44 A CB 1.992 20.963 19.000 -0.047 0.000 1.282 44 A HN 0.630 nan 8.150 nan 0.000 0.404 45 V N -0.363 119.528 119.914 -0.038 0.000 2.914 45 V HA 0.990 5.110 4.120 0.000 0.000 0.314 45 V C 0.478 176.541 176.094 -0.052 0.000 1.084 45 V CA -0.053 62.221 62.300 -0.043 0.000 0.963 45 V CB 1.349 33.149 31.823 -0.039 0.000 1.025 45 V HN 1.742 nan 8.190 nan 0.000 0.432 46 G N 1.846 110.612 108.800 -0.056 0.000 2.599 46 G HA2 0.524 4.484 3.960 0.000 0.000 0.264 46 G HA3 0.524 4.484 3.960 0.000 0.000 0.264 46 G C -1.091 173.759 174.900 -0.084 0.000 1.200 46 G CA -0.738 44.322 45.100 -0.066 0.000 0.896 46 G HN 0.721 nan 8.290 nan 0.000 0.536 47 P HA 0.086 nan 4.420 nan 0.000 0.220 47 P C 0.865 178.054 177.300 -0.184 0.000 1.148 47 P CA 1.532 64.541 63.100 -0.152 0.000 0.803 47 P CB 0.204 31.791 31.700 -0.189 0.000 0.782 48 G N -0.348 108.348 108.800 -0.172 0.000 2.459 48 G HA2 0.012 3.972 3.960 0.000 0.000 0.685 48 G HA3 0.012 3.972 3.960 0.000 0.000 0.685 48 G C -1.522 173.257 174.900 -0.203 0.000 1.303 48 G CA -0.936 44.067 45.100 -0.162 0.000 0.907 48 G HN 0.387 nan 8.290 nan 0.000 0.632 49 R N -0.355 120.069 120.500 -0.126 0.000 2.308 49 R HA 0.576 4.916 4.340 0.000 0.000 0.305 49 R C 0.177 176.442 176.300 -0.059 0.000 1.053 49 R CA -0.703 55.356 56.100 -0.069 0.000 0.957 49 R CB 0.158 30.463 30.300 0.007 0.000 1.022 49 R HN 0.560 nan 8.270 nan 0.000 0.461 50 W N 4.175 125.472 121.300 -0.005 0.000 2.293 50 W HA -0.067 4.594 4.660 0.000 0.000 0.342 50 W C 1.145 177.663 176.519 -0.003 0.000 1.274 50 W CA 0.067 57.410 57.345 -0.004 0.000 1.290 50 W CB 0.325 29.782 29.460 -0.005 0.000 1.176 50 W HN 0.795 nan 8.180 nan 0.000 0.570 51 D N 0.659 121.221 120.400 0.271 0.000 1.971 51 D HA -0.222 4.418 4.640 0.000 0.000 0.253 51 D C 1.179 177.562 176.300 0.137 0.000 1.019 51 D CA 2.282 56.375 54.000 0.154 0.000 0.947 51 D CB -0.354 40.519 40.800 0.122 0.000 1.256 51 D HN 0.668 nan 8.370 nan 0.000 0.493 52 E N -2.313 117.954 120.200 0.111 0.000 3.027 52 E HA 0.002 4.352 4.350 0.000 0.000 0.221 52 E C 1.038 177.659 176.600 0.035 0.000 1.070 52 E CA -0.098 56.339 56.400 0.063 0.000 1.705 52 E CB -0.397 29.328 29.700 0.043 0.000 1.998 52 E HN 0.069 nan 8.360 nan 0.000 0.976 53 D N 1.744 122.171 120.400 0.045 0.000 2.384 53 D HA -0.018 4.622 4.640 0.000 0.000 0.222 53 D C 1.301 177.598 176.300 -0.005 0.000 0.976 53 D CA 1.520 55.532 54.000 0.021 0.000 0.915 53 D CB 0.082 40.904 40.800 0.037 0.000 0.896 53 D HN 0.537 nan 8.370 nan 0.000 0.523 54 G N 1.087 109.893 108.800 0.010 0.000 2.153 54 G HA2 -0.365 3.595 3.960 0.000 0.000 0.252 54 G HA3 -0.365 3.595 3.960 0.000 0.000 0.252 54 G C 0.838 175.736 174.900 -0.004 0.000 0.994 54 G CA 0.656 45.665 45.100 -0.152 0.000 0.698 54 G HN 0.404 nan 8.290 nan 0.000 0.521 55 E N -0.658 119.661 120.200 0.199 0.000 2.057 55 E HA 0.152 4.502 4.350 0.000 0.000 0.190 55 E C 1.182 178.005 176.600 0.371 0.000 0.969 55 E CA 0.982 57.525 56.400 0.238 0.000 0.812 55 E CB 0.196 29.973 29.700 0.128 0.000 0.777 55 E HN 0.314 nan 8.360 nan 0.000 0.455 56 K N 0.224 120.810 120.400 0.309 0.000 2.435 56 K HA 0.242 4.562 4.320 0.000 0.000 0.251 56 K C -1.339 175.250 176.600 -0.019 0.000 0.954 56 K CA -0.692 55.668 56.287 0.121 0.000 0.820 56 K CB 1.335 33.870 32.500 0.058 0.000 1.292 56 K HN -0.220 nan 8.250 nan 0.000 0.436 57 R N 2.975 123.310 120.500 -0.275 0.000 2.297 57 R HA 0.352 4.692 4.340 0.000 0.000 0.308 57 R C -0.196 176.001 176.300 -0.171 0.000 1.029 57 R CA -0.520 55.356 56.100 -0.372 0.000 0.929 57 R CB 0.173 30.160 30.300 -0.522 0.000 1.046 57 R HN 0.649 nan 8.270 nan 0.000 0.461 58 I N 5.787 126.288 120.570 -0.114 0.000 2.483 58 I HA 0.070 4.241 4.170 0.000 0.000 0.291 58 I C -1.667 174.404 176.117 -0.078 0.000 1.112 58 I CA -1.587 59.674 61.300 -0.064 0.000 1.350 58 I CB 0.177 38.158 38.000 -0.032 0.000 1.419 58 I HN 0.148 nan 8.210 nan 0.000 0.523 59 P HA 0.051 nan 4.420 nan 0.000 0.266 59 P C -0.364 176.907 177.300 -0.048 0.000 1.193 59 P CA 0.056 63.117 63.100 -0.065 0.000 0.770 59 P CB 0.524 32.194 31.700 -0.049 0.000 0.836 60 L N 2.122 123.317 121.223 -0.047 0.000 2.439 60 L HA 0.235 4.576 4.340 0.000 0.000 0.259 60 L C 1.101 177.957 176.870 -0.022 0.000 1.129 60 L CA -0.129 54.691 54.840 -0.033 0.000 0.803 60 L CB 0.388 42.425 42.059 -0.036 0.000 1.161 60 L HN 0.311 nan 8.230 nan 0.000 0.462 61 D N 0.879 121.271 120.400 -0.013 0.000 2.427 61 D HA 0.164 4.804 4.640 0.000 0.000 0.224 61 D C -0.412 175.887 176.300 -0.002 0.000 1.157 61 D CA 0.371 54.367 54.000 -0.006 0.000 0.828 61 D CB 0.557 41.357 40.800 0.000 0.000 0.974 61 D HN 0.232 nan 8.370 nan 0.000 0.498 62 V N -2.762 117.149 119.914 -0.006 0.000 2.925 62 V HA 0.950 5.070 4.120 0.000 0.000 0.311 62 V C -0.760 175.329 176.094 -0.008 0.000 1.104 62 V CA -1.148 61.151 62.300 -0.001 0.000 0.954 62 V CB 2.001 33.826 31.823 0.003 0.000 1.022 62 V HN -0.029 nan 8.190 nan 0.000 0.427 63 A N 1.926 124.744 122.820 -0.003 0.000 2.479 63 A HA 0.799 5.120 4.320 0.000 0.000 0.296 63 A C -0.366 177.218 177.584 -0.000 0.000 1.121 63 A CA -0.900 51.133 52.037 -0.006 0.000 0.743 63 A CB 1.237 20.233 19.000 -0.005 0.000 1.323 63 A HN 0.967 nan 8.150 nan 0.000 0.415 64 E N -0.225 119.974 120.200 -0.001 0.000 2.452 64 E HA 0.332 4.682 4.350 0.000 0.000 0.261 64 E C 1.107 177.714 176.600 0.011 0.000 0.987 64 E CA 1.315 57.719 56.400 0.006 0.000 0.926 64 E CB 0.322 30.024 29.700 0.004 0.000 0.934 64 E HN 1.468 nan 8.360 nan 0.000 0.452 65 G N 3.162 111.973 108.800 0.019 0.000 2.284 65 G HA2 -0.222 3.738 3.960 0.000 0.000 0.230 65 G HA3 -0.222 3.738 3.960 0.000 0.000 0.230 65 G C -0.054 174.859 174.900 0.022 0.000 1.021 65 G CA -0.081 45.031 45.100 0.020 0.000 0.619 65 G HN 0.581 nan 8.290 nan 0.000 0.510 66 D N 1.671 122.083 120.400 0.020 0.000 2.423 66 D HA 0.459 5.100 4.640 0.000 0.000 0.238 66 D C 0.443 176.764 176.300 0.036 0.000 1.142 66 D CA 0.859 54.873 54.000 0.024 0.000 0.884 66 D CB 0.929 41.742 40.800 0.022 0.000 1.199 66 D HN 0.141 nan 8.370 nan 0.000 0.438 67 T N 1.114 115.691 114.554 0.039 0.000 2.767 67 T HA 0.504 4.854 4.350 0.000 0.000 0.284 67 T C 0.092 174.831 174.700 0.066 0.000 0.973 67 T CA -0.687 61.445 62.100 0.053 0.000 0.996 67 T CB 0.961 69.852 68.868 0.039 0.000 0.927 67 T HN 0.226 nan 8.240 nan 0.000 0.456 68 V N 1.284 121.262 119.914 0.108 0.000 3.040 68 V HA 0.731 4.851 4.120 0.000 0.000 0.312 68 V C -0.773 175.424 176.094 0.171 0.000 1.115 68 V CA -1.276 61.104 62.300 0.134 0.000 0.998 68 V CB 1.864 33.778 31.823 0.153 0.000 1.042 68 V HN 0.807 nan 8.190 nan 0.000 0.433 69 I N 3.390 124.027 120.570 0.112 0.000 2.378 69 I HA 0.674 4.844 4.170 0.000 0.000 0.291 69 I C -0.778 175.383 176.117 0.074 0.000 0.992 69 I CA -0.512 60.789 61.300 0.002 0.000 1.154 69 I CB 1.526 39.512 38.000 -0.025 0.000 1.315 69 I HN 0.936 nan 8.210 nan 0.000 0.448 70 Y N 3.076 123.387 120.300 0.018 0.000 2.644 70 Y HA 0.641 5.192 4.550 0.000 0.000 0.338 70 Y C -0.628 175.291 175.900 0.033 0.000 1.119 70 Y CA -1.404 56.711 58.100 0.025 0.000 1.060 70 Y CB 1.226 39.701 38.460 0.025 0.000 1.294 70 Y HN 0.354 nan 8.280 nan 0.000 0.472 71 S N 0.756 116.595 115.700 0.231 0.000 2.480 71 S HA 0.331 4.801 4.470 0.000 0.000 0.286 71 S C 0.332 175.109 174.600 0.295 0.000 1.180 71 S CA -0.742 57.562 58.200 0.173 0.000 1.075 71 S CB 0.797 64.092 63.200 0.158 0.000 0.996 71 S HN 0.786 nan 8.310 nan 0.000 0.487 72 K N 2.772 123.316 120.400 0.240 0.000 2.366 72 K HA -0.026 4.294 4.320 0.000 0.000 0.198 72 K C 0.036 176.756 176.600 0.199 0.000 1.044 72 K CA 0.254 56.689 56.287 0.246 0.000 0.973 72 K CB -0.090 32.524 32.500 0.189 0.000 0.767 72 K HN 0.715 nan 8.250 nan 0.000 0.475 73 Y N 1.634 121.979 120.300 0.076 0.000 2.717 73 Y HA 0.015 4.565 4.550 0.000 0.000 0.330 73 Y C 1.318 177.248 175.900 0.049 0.000 1.217 73 Y CA 1.169 59.300 58.100 0.051 0.000 1.506 73 Y CB 0.268 38.751 38.460 0.038 0.000 1.268 73 Y HN 0.445 nan 8.280 nan 0.000 0.561 74 G N 3.090 111.563 108.800 -0.545 0.000 2.212 74 G HA2 -0.261 3.699 3.960 0.000 0.000 0.266 74 G HA3 -0.261 3.699 3.960 0.000 0.000 0.266 74 G C 0.577 175.375 174.900 -0.169 0.000 0.978 74 G CA 0.205 45.044 45.100 -0.436 0.000 0.632 74 G HN 1.275 nan 8.290 nan 0.000 0.537 75 G N -0.755 108.000 108.800 -0.076 0.000 2.572 75 G HA2 0.555 4.515 3.960 0.000 0.000 0.261 75 G HA3 0.555 4.515 3.960 0.000 0.000 0.261 75 G C -0.202 174.683 174.900 -0.024 0.000 1.197 75 G CA 0.708 45.792 45.100 -0.027 0.000 0.870 75 G HN 0.662 nan 8.290 nan 0.000 0.548 76 T N 1.433 115.977 114.554 -0.016 0.000 2.815 76 T HA 0.312 4.662 4.350 0.000 0.000 0.289 76 T C -0.148 174.563 174.700 0.018 0.000 1.000 76 T CA -0.388 61.709 62.100 -0.005 0.000 0.958 76 T CB 1.506 70.365 68.868 -0.016 0.000 0.944 76 T HN 0.546 nan 8.240 nan 0.000 0.442 77 E N 2.674 122.894 120.200 0.033 0.000 2.373 77 E HA 0.295 4.645 4.350 0.000 0.000 0.267 77 E C -0.390 176.251 176.600 0.068 0.000 1.032 77 E CA -0.219 56.216 56.400 0.058 0.000 0.889 77 E CB 0.580 30.314 29.700 0.056 0.000 0.984 77 E HN 0.342 nan 8.360 nan 0.000 0.425 78 I N 3.052 123.691 120.570 0.115 0.000 2.571 78 I HA 0.198 4.368 4.170 0.000 0.000 0.289 78 I C -0.411 175.846 176.117 0.234 0.000 1.115 78 I CA -0.524 60.854 61.300 0.131 0.000 1.045 78 I CB 1.755 39.805 38.000 0.084 0.000 1.238 78 I HN 0.436 nan 8.210 nan 0.000 0.424 79 K N 6.549 127.067 120.400 0.196 0.000 2.244 79 K HA 0.535 4.855 4.320 0.000 0.000 0.260 79 K C -2.053 174.720 176.600 0.288 0.000 0.951 79 K CA -0.511 55.916 56.287 0.233 0.000 0.826 79 K CB 2.019 34.597 32.500 0.129 0.000 1.108 79 K HN 0.592 nan 8.250 nan 0.000 0.433 80 Y N 4.403 124.818 120.300 0.193 0.000 2.358 80 Y HA 0.149 4.699 4.550 0.000 0.000 0.324 80 Y C -0.236 175.747 175.900 0.138 0.000 1.123 80 Y CA -0.449 57.718 58.100 0.111 0.000 1.067 80 Y CB 1.230 39.695 38.460 0.009 0.000 1.230 80 Y HN 1.008 nan 8.280 nan 0.000 0.429 81 N N 3.785 122.044 118.700 -0.736 0.000 2.878 81 N HA -0.179 4.562 4.740 0.000 0.000 0.247 81 N C 0.604 175.989 175.510 -0.208 0.000 1.021 81 N CA 2.247 54.947 53.050 -0.585 0.000 0.873 81 N CB -1.298 36.768 38.487 -0.701 0.000 1.128 81 N HN 1.781 nan 8.380 nan 0.000 0.571 82 G N -1.520 107.219 108.800 -0.101 0.000 2.175 82 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 82 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 82 G C -0.265 174.623 174.900 -0.020 0.000 0.982 82 G CA 0.432 45.507 45.100 -0.041 0.000 0.641 82 G HN 0.614 nan 8.290 nan 0.000 0.527 83 E N 0.390 120.600 120.200 0.018 0.000 2.202 83 E HA 0.494 4.844 4.350 0.000 0.000 0.272 83 E C -0.254 176.294 176.600 -0.086 0.000 0.951 83 E CA -0.606 55.749 56.400 -0.074 0.000 0.813 83 E CB 1.165 30.786 29.700 -0.131 0.000 1.151 83 E HN 0.449 nan 8.360 nan 0.000 0.398 84 E N 2.012 122.084 120.200 -0.213 0.000 2.200 84 E HA 0.261 4.611 4.350 0.000 0.000 0.283 84 E C -1.131 175.293 176.600 -0.293 0.000 1.015 84 E CA -0.141 56.187 56.400 -0.119 0.000 0.819 84 E CB 0.811 30.472 29.700 -0.065 0.000 1.081 84 E HN 0.334 nan 8.360 nan 0.000 0.397 85 Y N 1.292 121.612 120.300 0.033 0.000 2.633 85 Y HA 0.585 5.135 4.550 0.000 0.000 0.339 85 Y C -0.615 175.279 175.900 -0.009 0.000 1.045 85 Y CA -1.155 56.951 58.100 0.011 0.000 1.098 85 Y CB 1.443 39.911 38.460 0.014 0.000 1.296 85 Y HN 0.358 nan 8.280 nan 0.000 0.494 86 L N 1.907 123.207 121.223 0.127 0.000 2.464 86 L HA 0.629 4.970 4.340 0.000 0.000 0.266 86 L C -1.679 175.172 176.870 -0.032 0.000 0.965 86 L CA -0.355 54.496 54.840 0.019 0.000 0.833 86 L CB 1.631 43.659 42.059 -0.053 0.000 1.296 86 L HN 0.517 nan 8.230 nan 0.000 0.405 87 I N 6.302 126.854 120.570 -0.030 0.000 2.330 87 I HA 0.509 4.679 4.170 0.000 0.000 0.289 87 I C -0.588 175.494 176.117 -0.059 0.000 1.001 87 I CA -0.558 60.713 61.300 -0.049 0.000 1.193 87 I CB 1.136 39.112 38.000 -0.040 0.000 1.345 87 I HN 0.528 nan 8.210 nan 0.000 0.461 88 L N 2.679 123.857 121.223 -0.076 0.000 2.409 88 L HA 0.687 5.027 4.340 0.000 0.000 0.255 88 L C -0.264 176.579 176.870 -0.046 0.000 1.027 88 L CA -0.762 54.041 54.840 -0.060 0.000 0.834 88 L CB 1.906 43.925 42.059 -0.066 0.000 1.426 88 L HN 0.379 nan 8.230 nan 0.000 0.411 89 S N 0.031 115.715 115.700 -0.026 0.000 2.576 89 S HA 0.478 4.948 4.470 0.000 0.000 0.276 89 S C 1.192 175.788 174.600 -0.007 0.000 1.339 89 S CA 0.172 58.363 58.200 -0.015 0.000 1.039 89 S CB 1.362 64.559 63.200 -0.004 0.000 0.902 89 S HN 0.936 nan 8.310 nan 0.000 0.516 90 A N 4.176 126.991 122.820 -0.008 0.000 2.172 90 A HA 0.041 4.361 4.320 0.000 0.000 0.216 90 A C 1.990 179.583 177.584 0.016 0.000 1.154 90 A CA 0.888 52.924 52.037 -0.002 0.000 0.701 90 A CB -0.329 18.664 19.000 -0.011 0.000 0.789 90 A HN 0.782 nan 8.150 nan 0.000 0.465 91 R N 0.097 120.609 120.500 0.021 0.000 2.193 91 R HA 0.024 4.365 4.340 0.000 0.000 0.213 91 R C 0.638 176.969 176.300 0.051 0.000 1.055 91 R CA 1.058 57.178 56.100 0.033 0.000 0.995 91 R CB -0.248 30.071 30.300 0.031 0.000 0.893 91 R HN 0.397 nan 8.270 nan 0.000 0.459 92 D N -0.701 119.736 120.400 0.061 0.000 2.355 92 D HA -0.001 4.639 4.640 0.000 0.000 0.218 92 D C -0.317 176.057 176.300 0.124 0.000 1.004 92 D CA 0.373 54.431 54.000 0.097 0.000 0.880 92 D CB 0.306 41.170 40.800 0.108 0.000 0.911 92 D HN -0.099 nan 8.370 nan 0.000 0.528 93 V N 2.110 122.082 119.914 0.096 0.000 2.427 93 V HA 0.076 4.196 4.120 0.000 0.000 0.268 93 V C 1.612 177.757 176.094 0.085 0.000 1.046 93 V CA -0.092 62.276 62.300 0.114 0.000 0.970 93 V CB 1.201 33.068 31.823 0.074 0.000 1.001 93 V HN 0.013 nan 8.190 nan 0.000 0.476 94 L N 3.815 125.091 121.223 0.088 0.000 2.084 94 L HA 0.409 4.749 4.340 0.000 0.000 0.202 94 L C 1.042 177.937 176.870 0.041 0.000 1.074 94 L CA 1.385 56.257 54.840 0.053 0.000 0.757 94 L CB -0.126 41.956 42.059 0.038 0.000 0.918 94 L HN 0.776 nan 8.230 nan 0.000 0.444 95 A N -1.157 121.690 122.820 0.045 0.000 2.610 95 A HA 0.642 4.962 4.320 0.000 0.000 0.291 95 A C -1.431 176.177 177.584 0.041 0.000 1.086 95 A CA -0.439 51.618 52.037 0.034 0.000 0.677 95 A CB 1.385 20.397 19.000 0.021 0.000 1.278 95 A HN -0.204 nan 8.150 nan 0.000 0.414 96 V N 0.801 120.734 119.914 0.031 0.000 2.435 96 V HA 0.510 4.630 4.120 0.000 0.000 0.290 96 V C -0.325 175.784 176.094 0.024 0.000 1.030 96 V CA -0.509 61.810 62.300 0.032 0.000 0.881 96 V CB 1.498 33.336 31.823 0.025 0.000 0.983 96 V HN 0.660 nan 8.190 nan 0.000 0.445 97 V N 4.466 124.396 119.914 0.026 0.000 2.370 97 V HA 0.627 4.748 4.120 0.000 0.000 0.279 97 V C 0.176 176.279 176.094 0.016 0.000 1.029 97 V CA -0.237 62.073 62.300 0.018 0.000 0.870 97 V CB 1.501 33.334 31.823 0.016 0.000 0.984 97 V HN 1.013 nan 8.190 nan 0.000 0.451 98 S N 3.813 119.520 115.700 0.012 0.000 2.536 98 S HA 0.768 5.238 4.470 0.000 0.000 0.287 98 S C -0.620 173.984 174.600 0.007 0.000 1.101 98 S CA -1.143 57.063 58.200 0.010 0.000 0.950 98 S CB 2.097 65.303 63.200 0.009 0.000 1.056 98 S HN 0.487 nan 8.310 nan 0.000 0.481 99 K N 0.000 120.404 120.400 0.007 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.290 56.287 0.005 0.000 0.838 99 K CB 0.000 32.503 32.500 0.005 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543