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 2wpt_1_B DATA FIRST_RESID 8 DATA SEQUENCE PGKATGKGKP VGDKWLDDAG KDSGAPIPDR IADKLRDKEF KSFDDFRKAV DATA SEQUENCE WEEVSKDPEL SKNLNPSNKS SVSKGYSPFT PKNQQVGCRK VYELHHDKXX DATA SEQUENCE XXXGEVYDMD NIRVTTPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.349 177.300 0.082 0.000 1.155 8 P CA 0.000 63.173 63.100 0.122 0.000 0.800 8 P CB 0.000 31.726 31.700 0.043 0.000 0.726 9 G N -0.378 108.299 108.800 -0.205 0.000 2.466 9 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 9 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 9 G C -2.039 172.585 174.900 -0.459 0.000 1.460 9 G CA -0.838 44.087 45.100 -0.292 0.000 0.791 9 G HN 0.573 nan 8.290 nan 0.000 0.505 10 K N -0.043 120.238 120.400 -0.199 0.000 2.138 10 K HA 0.701 5.021 4.320 0.000 0.000 0.263 10 K C 0.345 176.959 176.600 0.025 0.000 0.965 10 K CA -0.369 55.867 56.287 -0.085 0.000 0.868 10 K CB 1.846 34.328 32.500 -0.029 0.000 1.083 10 K HN 0.762 nan 8.250 nan 0.000 0.443 11 A N 1.804 124.733 122.820 0.182 0.000 2.388 11 A HA 0.390 4.710 4.320 0.000 0.000 0.257 11 A C 0.023 177.698 177.584 0.152 0.000 1.095 11 A CA -0.086 52.087 52.037 0.226 0.000 0.791 11 A CB 0.327 19.587 19.000 0.433 0.000 1.029 11 A HN 0.782 nan 8.150 nan 0.000 0.489 12 T N -1.257 113.366 114.554 0.116 0.000 2.865 12 T HA 0.858 5.208 4.350 0.000 0.000 0.294 12 T C 0.039 174.782 174.700 0.071 0.000 1.119 12 T CA 0.090 62.239 62.100 0.082 0.000 1.007 12 T CB 1.309 70.216 68.868 0.065 0.000 1.225 12 T HN 2.671 nan 8.240 nan 0.000 0.515 13 G N 0.677 109.509 108.800 0.053 0.000 2.603 13 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 13 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 13 G C -0.202 174.720 174.900 0.036 0.000 1.286 13 G CA -0.084 45.042 45.100 0.043 0.000 0.871 13 G HN 0.861 nan 8.290 nan 0.000 0.568 14 K N 0.195 120.609 120.400 0.024 0.000 2.370 14 K HA 0.427 4.748 4.320 0.000 0.000 0.194 14 K C 1.594 178.192 176.600 -0.003 0.000 1.070 14 K CA 0.730 57.023 56.287 0.010 0.000 0.998 14 K CB 0.643 33.146 32.500 0.005 0.000 0.911 14 K HN 2.071 nan 8.250 nan 0.000 0.533 15 G N 2.365 111.166 108.800 0.002 0.000 2.641 15 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 15 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 15 G C -0.810 174.075 174.900 -0.024 0.000 1.315 15 G CA -0.256 44.835 45.100 -0.016 0.000 0.907 15 G HN 0.187 nan 8.290 nan 0.000 0.572 16 K N 0.238 120.612 120.400 -0.043 0.000 2.508 16 K HA 0.493 4.813 4.320 0.000 0.000 0.260 16 K C -2.898 173.662 176.600 -0.066 0.000 0.949 16 K CA -1.819 54.446 56.287 -0.037 0.000 0.834 16 K CB 2.694 35.187 32.500 -0.012 0.000 1.365 16 K HN 0.292 nan 8.250 nan 0.000 0.437 17 P HA -0.036 nan 4.420 nan 0.000 0.266 17 P C -0.784 176.480 177.300 -0.061 0.000 1.195 17 P CA -0.300 62.762 63.100 -0.064 0.000 0.768 17 P CB 0.533 32.212 31.700 -0.036 0.000 0.838 18 V N 0.118 119.975 119.914 -0.094 0.000 3.130 18 V HA 0.953 5.073 4.120 0.000 0.000 0.310 18 V C 0.035 176.113 176.094 -0.028 0.000 1.158 18 V CA -0.809 61.458 62.300 -0.055 0.000 1.029 18 V CB 1.791 33.535 31.823 -0.133 0.000 1.057 18 V HN 0.619 nan 8.190 nan 0.000 0.436 19 G N 0.016 108.853 108.800 0.061 0.000 2.613 19 G HA2 0.466 4.426 3.960 0.000 0.000 0.303 19 G HA3 0.466 4.426 3.960 0.000 0.000 0.303 19 G C -0.029 174.956 174.900 0.142 0.000 1.312 19 G CA -0.071 45.074 45.100 0.075 0.000 1.036 19 G HN 0.758 nan 8.290 nan 0.000 0.513 20 D N -0.178 120.292 120.400 0.117 0.000 2.133 20 D HA -0.125 4.515 4.640 0.000 0.000 0.195 20 D C 1.989 178.412 176.300 0.204 0.000 0.997 20 D CA 1.179 55.265 54.000 0.143 0.000 0.840 20 D CB 0.233 41.085 40.800 0.087 0.000 0.947 20 D HN 0.490 nan 8.370 nan 0.000 0.452 21 K N 1.346 121.840 120.400 0.156 0.000 2.684 21 K HA 0.004 4.324 4.320 0.000 0.000 0.215 21 K C 1.495 178.151 176.600 0.093 0.000 1.073 21 K CA -0.402 55.941 56.287 0.093 0.000 1.197 21 K CB -0.982 31.550 32.500 0.053 0.000 0.955 21 K HN 0.352 nan 8.250 nan 0.000 0.473 22 W N 0.592 121.881 121.300 -0.019 0.000 2.350 22 W HA -0.161 4.498 4.660 -0.001 0.000 0.289 22 W C 0.844 177.335 176.519 -0.046 0.000 1.215 22 W CA 0.221 57.549 57.345 -0.029 0.000 1.236 22 W CB -1.158 28.280 29.460 -0.036 0.000 1.130 22 W HN 0.042 nan 8.180 nan 0.000 0.541 23 L N 1.157 121.854 121.223 -0.876 0.000 2.362 23 L HA -0.166 4.174 4.340 0.000 0.000 0.219 23 L C 2.136 178.817 176.870 -0.316 0.000 1.134 23 L CA 1.280 55.596 54.840 -0.874 0.000 0.807 23 L CB -0.791 40.586 42.059 -1.137 0.000 0.927 23 L HN -0.169 nan 8.230 nan 0.000 0.447 24 D N 0.102 120.408 120.400 -0.156 0.000 2.178 24 D HA -0.172 4.468 4.640 0.000 0.000 0.201 24 D C 1.692 177.988 176.300 -0.008 0.000 0.980 24 D CA 1.057 55.036 54.000 -0.035 0.000 0.842 24 D CB -0.101 40.695 40.800 -0.006 0.000 0.948 24 D HN 0.245 nan 8.370 nan 0.000 0.472 25 D N 0.183 120.579 120.400 -0.006 0.000 2.219 25 D HA -0.038 4.602 4.640 0.000 0.000 0.205 25 D C 1.951 178.264 176.300 0.021 0.000 0.970 25 D CA 0.803 54.818 54.000 0.026 0.000 0.851 25 D CB -0.230 40.609 40.800 0.065 0.000 0.943 25 D HN 0.123 nan 8.370 nan 0.000 0.488 26 A N 0.544 123.359 122.820 -0.009 0.000 2.024 26 A HA -0.059 4.261 4.320 0.000 0.000 0.220 26 A C 2.305 179.922 177.584 0.056 0.000 1.164 26 A CA 1.861 53.916 52.037 0.030 0.000 0.643 26 A CB -0.875 18.152 19.000 0.045 0.000 0.806 26 A HN 0.307 nan 8.150 nan 0.000 0.451 27 G N -1.052 107.783 108.800 0.057 0.000 2.534 27 G HA2 0.077 4.037 3.960 0.000 0.000 0.217 27 G HA3 0.077 4.037 3.960 0.000 0.000 0.217 27 G C 0.855 175.766 174.900 0.018 0.000 1.128 27 G CA 0.515 45.634 45.100 0.032 0.000 0.784 27 G HN 0.412 nan 8.290 nan 0.000 0.542 28 K N 0.323 120.736 120.400 0.021 0.000 2.117 28 K HA 0.297 4.617 4.320 0.000 0.000 0.240 28 K C 1.091 177.703 176.600 0.019 0.000 1.031 28 K CA -0.561 55.737 56.287 0.020 0.000 0.909 28 K CB 0.537 33.052 32.500 0.024 0.000 1.097 28 K HN -0.221 nan 8.250 nan 0.000 0.492 29 D N -0.391 120.021 120.400 0.019 0.000 2.178 29 D HA -0.130 4.511 4.640 0.000 0.000 0.201 29 D C 1.454 177.769 176.300 0.025 0.000 0.980 29 D CA 1.469 55.481 54.000 0.021 0.000 0.842 29 D CB 0.033 40.844 40.800 0.020 0.000 0.948 29 D HN 0.541 nan 8.370 nan 0.000 0.472 30 S N -0.133 115.583 115.700 0.027 0.000 2.383 30 S HA 0.108 4.578 4.470 0.000 0.000 0.227 30 S C 1.443 176.063 174.600 0.032 0.000 1.026 30 S CA 0.839 59.058 58.200 0.032 0.000 0.981 30 S CB -0.350 62.870 63.200 0.035 0.000 0.818 30 S HN 0.444 nan 8.310 nan 0.000 0.472 31 G N 0.918 109.734 108.800 0.028 0.000 2.760 31 G HA2 0.308 4.268 3.960 0.000 0.000 0.246 31 G HA3 0.308 4.268 3.960 0.000 0.000 0.246 31 G C -0.320 174.612 174.900 0.054 0.000 1.359 31 G CA -0.463 44.654 45.100 0.028 0.000 0.861 31 G HN 1.418 nan 8.290 nan 0.000 0.541 32 A N 0.930 123.795 122.820 0.075 0.000 2.340 32 A HA 0.964 5.284 4.320 0.000 0.000 0.331 32 A C -1.856 175.821 177.584 0.155 0.000 1.140 32 A CA -0.836 51.286 52.037 0.142 0.000 0.801 32 A CB 1.795 20.921 19.000 0.210 0.000 1.234 32 A HN 0.843 nan 8.150 nan 0.000 0.469 33 P HA 0.251 nan 4.420 nan 0.000 0.276 33 P C -0.401 176.960 177.300 0.102 0.000 1.261 33 P CA -0.355 62.803 63.100 0.096 0.000 0.800 33 P CB 0.554 32.285 31.700 0.051 0.000 1.066 34 I N 1.683 122.278 120.570 0.041 0.000 2.598 34 I HA 0.062 4.232 4.170 0.000 0.000 0.284 34 I C -1.945 174.092 176.117 -0.133 0.000 1.140 34 I CA -1.838 59.442 61.300 -0.035 0.000 1.420 34 I CB -0.709 37.289 38.000 -0.005 0.000 1.387 34 I HN 0.145 nan 8.210 nan 0.000 0.553 35 P HA 0.016 nan 4.420 nan 0.000 0.268 35 P C 0.426 177.592 177.300 -0.224 0.000 1.205 35 P CA -0.081 62.796 63.100 -0.371 0.000 0.771 35 P CB 0.508 31.813 31.700 -0.659 0.000 0.858 36 D N 3.810 124.111 120.400 -0.164 0.000 2.149 36 D HA -0.217 4.423 4.640 0.000 0.000 0.198 36 D C 1.333 177.569 176.300 -0.107 0.000 0.990 36 D CA 1.647 55.584 54.000 -0.105 0.000 0.839 36 D CB -0.504 40.250 40.800 -0.077 0.000 0.948 36 D HN 0.299 nan 8.370 nan 0.000 0.460 37 R N -0.176 120.239 120.500 -0.143 0.000 2.120 37 R HA -0.030 4.310 4.340 0.000 0.000 0.234 37 R C 2.274 178.501 176.300 -0.122 0.000 1.123 37 R CA 0.726 56.752 56.100 -0.124 0.000 0.975 37 R CB -0.207 30.005 30.300 -0.146 0.000 0.866 37 R HN 0.303 nan 8.270 nan 0.000 0.446 38 I N 0.657 121.126 120.570 -0.167 0.000 2.233 38 I HA -0.144 4.026 4.170 0.000 0.000 0.243 38 I C 2.590 178.658 176.117 -0.082 0.000 1.093 38 I CA 1.057 62.265 61.300 -0.154 0.000 1.380 38 I CB -1.481 36.378 38.000 -0.236 0.000 1.067 38 I HN 0.065 nan 8.210 nan 0.000 0.413 39 A N 0.955 123.738 122.820 -0.062 0.000 1.917 39 A HA -0.255 4.065 4.320 0.000 0.000 0.219 39 A C 1.987 179.579 177.584 0.014 0.000 1.182 39 A CA 2.206 54.245 52.037 0.003 0.000 0.633 39 A CB -0.745 18.255 19.000 -0.001 0.000 0.819 39 A HN 0.369 nan 8.150 nan 0.000 0.448 40 D N -0.198 120.194 120.400 -0.014 0.000 2.133 40 D HA -0.135 4.505 4.640 0.000 0.000 0.195 40 D C 1.887 178.189 176.300 0.003 0.000 0.997 40 D CA 1.283 55.279 54.000 -0.008 0.000 0.840 40 D CB -0.153 40.632 40.800 -0.025 0.000 0.947 40 D HN 0.349 nan 8.370 nan 0.000 0.452 41 K N 0.017 120.415 120.400 -0.005 0.000 2.167 41 K HA 0.063 4.383 4.320 0.000 0.000 0.203 41 K C 2.111 178.740 176.600 0.048 0.000 1.052 41 K CA 0.348 56.638 56.287 0.005 0.000 0.956 41 K CB 0.091 32.580 32.500 -0.018 0.000 0.735 41 K HN 0.274 nan 8.250 nan 0.000 0.451 42 L N 0.258 121.531 121.223 0.083 0.000 2.590 42 L HA 0.156 4.496 4.340 0.000 0.000 0.227 42 L C 1.182 178.187 176.870 0.225 0.000 1.099 42 L CA -0.285 54.675 54.840 0.200 0.000 0.872 42 L CB 0.046 42.247 42.059 0.236 0.000 1.088 42 L HN 0.045 nan 8.230 nan 0.000 0.479 43 R N 1.464 122.046 120.500 0.136 0.000 2.537 43 R HA -0.150 4.190 4.340 0.000 0.000 0.281 43 R C 0.332 176.683 176.300 0.085 0.000 0.988 43 R CA 0.806 56.973 56.100 0.111 0.000 1.077 43 R CB 0.167 30.506 30.300 0.064 0.000 0.932 43 R HN 0.122 nan 8.270 nan 0.000 0.409 44 D N 0.994 121.441 120.400 0.079 0.000 2.946 44 D HA -0.153 4.487 4.640 0.000 0.000 0.202 44 D C -0.982 175.312 176.300 -0.009 0.000 1.068 44 D CA 1.457 55.475 54.000 0.030 0.000 1.011 44 D CB -0.363 40.445 40.800 0.013 0.000 1.105 44 D HN 0.465 nan 8.370 nan 0.000 0.425 45 K N 0.748 121.154 120.400 0.010 0.000 2.218 45 K HA 0.442 4.762 4.320 0.000 0.000 0.276 45 K C -0.090 176.304 176.600 -0.343 0.000 1.022 45 K CA -0.185 55.998 56.287 -0.172 0.000 0.946 45 K CB 1.014 33.409 32.500 -0.176 0.000 1.000 45 K HN 0.127 nan 8.250 nan 0.000 0.468 46 E N 1.695 121.598 120.200 -0.494 0.000 2.249 46 E HA 0.356 4.706 4.350 0.000 0.000 0.280 46 E C -1.233 174.890 176.600 -0.795 0.000 1.016 46 E CA -0.299 55.827 56.400 -0.457 0.000 0.830 46 E CB 0.422 29.963 29.700 -0.265 0.000 1.081 46 E HN 0.281 nan 8.360 nan 0.000 0.395 47 F N 3.020 122.842 119.950 -0.214 0.000 2.520 47 F HA 0.357 4.884 4.527 -0.000 0.000 0.322 47 F C 1.129 176.882 175.800 -0.078 0.000 1.103 47 F CA -0.912 57.017 58.000 -0.117 0.000 0.926 47 F CB 1.720 40.689 39.000 -0.051 0.000 1.154 47 F HN 0.377 nan 8.300 nan 0.000 0.453 48 K N 0.678 121.188 120.400 0.184 0.000 2.288 48 K HA 0.048 4.368 4.320 0.000 0.000 0.201 48 K C 0.257 177.012 176.600 0.257 0.000 1.048 48 K CA 0.606 56.990 56.287 0.162 0.000 0.956 48 K CB -0.022 32.549 32.500 0.118 0.000 0.746 48 K HN 0.719 nan 8.250 nan 0.000 0.461 49 S N -2.097 113.829 115.700 0.377 0.000 2.588 49 S HA 0.248 4.718 4.470 0.000 0.000 0.269 49 S C 0.351 175.283 174.600 0.554 0.000 1.157 49 S CA -0.868 57.587 58.200 0.425 0.000 0.824 49 S CB 0.235 63.602 63.200 0.278 0.000 1.126 49 S HN -0.023 nan 8.310 nan 0.000 0.464 50 F N 1.698 121.809 119.950 0.268 0.000 2.202 50 F HA -0.023 4.505 4.527 0.000 0.000 0.301 50 F C 1.663 177.615 175.800 0.253 0.000 1.082 50 F CA 2.019 60.131 58.000 0.186 0.000 1.313 50 F CB -0.388 38.620 39.000 0.014 0.000 1.024 50 F HN 0.695 nan 8.300 nan 0.000 0.495 51 D N 0.194 120.722 120.400 0.213 0.000 2.178 51 D HA -0.171 4.469 4.640 0.000 0.000 0.201 51 D C 1.827 178.169 176.300 0.070 0.000 0.980 51 D CA 1.448 55.511 54.000 0.105 0.000 0.842 51 D CB -0.387 40.503 40.800 0.149 0.000 0.948 51 D HN 0.342 nan 8.370 nan 0.000 0.472 52 D N -0.469 120.027 120.400 0.159 0.000 2.149 52 D HA -0.101 4.539 4.640 0.000 0.000 0.201 52 D C 1.802 178.151 176.300 0.081 0.000 0.972 52 D CA 0.230 54.349 54.000 0.197 0.000 0.835 52 D CB -0.370 40.633 40.800 0.338 0.000 0.966 52 D HN 0.221 nan 8.370 nan 0.000 0.476 53 F N 1.953 121.747 119.950 -0.259 0.000 2.146 53 F HA -0.109 4.419 4.527 0.001 0.000 0.298 53 F C 2.325 177.751 175.800 -0.624 0.000 1.096 53 F CA 1.296 58.780 58.000 -0.861 0.000 1.275 53 F CB -0.049 38.516 39.000 -0.726 0.000 1.008 53 F HN -0.234 nan 8.300 nan 0.000 0.480 54 R N 1.012 121.134 120.500 -0.630 0.000 2.091 54 R HA -0.231 4.109 4.340 0.000 0.000 0.238 54 R C 2.450 178.566 176.300 -0.306 0.000 1.136 54 R CA 1.982 57.743 56.100 -0.564 0.000 0.959 54 R CB -0.528 29.585 30.300 -0.311 0.000 0.856 54 R HN 0.366 nan 8.270 nan 0.000 0.437 55 K N -0.086 120.244 120.400 -0.116 0.000 2.063 55 K HA -0.146 4.174 4.320 0.000 0.000 0.208 55 K C 1.936 178.505 176.600 -0.052 0.000 1.048 55 K CA 1.568 57.876 56.287 0.034 0.000 0.928 55 K CB -0.189 32.361 32.500 0.083 0.000 0.713 55 K HN 0.295 nan 8.250 nan 0.000 0.442 56 A N 0.575 123.285 122.820 -0.182 0.000 1.898 56 A HA -0.088 4.232 4.320 0.000 0.000 0.216 56 A C 2.227 179.620 177.584 -0.319 0.000 1.181 56 A CA 1.451 53.389 52.037 -0.165 0.000 0.620 56 A CB -0.574 18.373 19.000 -0.089 0.000 0.819 56 A HN 0.173 nan 8.150 nan 0.000 0.442 57 V N -1.869 117.656 119.914 -0.648 0.000 2.287 57 V HA -0.326 3.794 4.120 0.000 0.000 0.248 57 V C 2.286 178.082 176.094 -0.498 0.000 1.053 57 V CA 2.109 63.968 62.300 -0.735 0.000 1.027 57 V CB -1.041 30.113 31.823 -1.115 0.000 0.646 57 V HN 0.821 nan 8.190 nan 0.000 0.447 58 W N -0.024 121.191 121.300 -0.142 0.000 2.436 58 W HA -0.043 4.617 4.660 -0.000 0.000 0.284 58 W C 2.500 178.994 176.519 -0.042 0.000 1.225 58 W CA 0.740 58.056 57.345 -0.050 0.000 1.271 58 W CB -0.140 29.309 29.460 -0.019 0.000 1.114 58 W HN 0.243 nan 8.180 nan 0.000 0.559 59 E N 0.389 120.665 120.200 0.127 0.000 2.077 59 E HA -0.199 4.151 4.350 0.000 0.000 0.193 59 E C 1.960 178.579 176.600 0.032 0.000 0.989 59 E CA 1.099 57.537 56.400 0.064 0.000 0.800 59 E CB -0.168 29.547 29.700 0.026 0.000 0.746 59 E HN 0.225 nan 8.360 nan 0.000 0.452 60 E N 0.497 120.684 120.200 -0.021 0.000 2.106 60 E HA -0.124 4.226 4.350 0.000 0.000 0.192 60 E C 2.326 178.917 176.600 -0.015 0.000 0.984 60 E CA 0.532 56.907 56.400 -0.042 0.000 0.806 60 E CB -0.210 29.431 29.700 -0.098 0.000 0.750 60 E HN 0.113 nan 8.360 nan 0.000 0.458 61 V N 2.008 121.939 119.914 0.029 0.000 2.287 61 V HA -0.284 3.836 4.120 0.000 0.000 0.248 61 V C 2.655 178.833 176.094 0.139 0.000 1.053 61 V CA 2.144 64.524 62.300 0.133 0.000 1.027 61 V CB -0.834 31.213 31.823 0.373 0.000 0.646 61 V HN 0.356 nan 8.190 nan 0.000 0.447 62 S N -0.235 115.548 115.700 0.138 0.000 2.419 62 S HA -0.221 4.249 4.470 0.000 0.000 0.233 62 S C 1.860 176.493 174.600 0.055 0.000 1.016 62 S CA 1.487 59.746 58.200 0.097 0.000 0.974 62 S CB -0.396 62.849 63.200 0.075 0.000 0.786 62 S HN 0.648 nan 8.310 nan 0.000 0.492 63 K N 0.780 121.202 120.400 0.036 0.000 2.400 63 K HA 0.150 4.470 4.320 0.000 0.000 0.194 63 K C 0.103 176.707 176.600 0.007 0.000 1.033 63 K CA 0.376 56.672 56.287 0.015 0.000 1.021 63 K CB 0.111 32.614 32.500 0.003 0.000 0.808 63 K HN 0.353 nan 8.250 nan 0.000 0.505 64 D N 0.892 121.297 120.400 0.009 0.000 2.443 64 D HA 0.108 4.748 4.640 0.000 0.000 0.221 64 D C -2.157 174.150 176.300 0.012 0.000 1.097 64 D CA -2.368 51.627 54.000 -0.009 0.000 0.865 64 D CB 1.666 42.440 40.800 -0.044 0.000 1.034 64 D HN -0.161 nan 8.370 nan 0.000 0.511 65 P HA -0.119 nan 4.420 nan 0.000 0.219 65 P C 0.967 178.284 177.300 0.029 0.000 1.146 65 P CA 0.895 64.008 63.100 0.022 0.000 0.808 65 P CB 0.540 32.247 31.700 0.012 0.000 0.779 66 E N -0.710 119.496 120.200 0.011 0.000 2.170 66 E HA -0.023 4.327 4.350 0.000 0.000 0.191 66 E C 1.767 178.394 176.600 0.045 0.000 0.981 66 E CA 0.588 56.997 56.400 0.016 0.000 0.830 66 E CB -0.672 29.018 29.700 -0.017 0.000 0.775 66 E HN 0.127 nan 8.360 nan 0.000 0.470 67 L N 0.179 121.417 121.223 0.024 0.000 2.313 67 L HA 0.006 4.346 4.340 0.000 0.000 0.214 67 L C 2.060 179.128 176.870 0.330 0.000 1.119 67 L CA 1.096 56.000 54.840 0.107 0.000 0.809 67 L CB -0.100 41.900 42.059 -0.099 0.000 0.933 67 L HN 0.173 nan 8.230 nan 0.000 0.449 68 S N -0.669 115.144 115.700 0.190 0.000 2.524 68 S HA -0.018 4.452 4.470 0.000 0.000 0.215 68 S C 1.708 176.381 174.600 0.121 0.000 0.986 68 S CA -0.167 58.136 58.200 0.173 0.000 0.911 68 S CB 0.009 63.285 63.200 0.128 0.000 0.805 68 S HN 0.445 nan 8.310 nan 0.000 0.501 69 K N 1.782 122.247 120.400 0.108 0.000 2.211 69 K HA 0.045 4.365 4.320 0.000 0.000 0.203 69 K C 1.644 178.285 176.600 0.068 0.000 1.050 69 K CA 1.608 57.940 56.287 0.075 0.000 0.945 69 K CB -0.465 32.072 32.500 0.062 0.000 0.732 69 K HN 0.302 nan 8.250 nan 0.000 0.451 70 N N 0.278 119.027 118.700 0.082 0.000 2.398 70 N HA 0.106 4.846 4.740 0.000 0.000 0.188 70 N C -0.569 174.965 175.510 0.041 0.000 1.122 70 N CA -0.028 53.056 53.050 0.056 0.000 0.866 70 N CB 0.133 38.654 38.487 0.055 0.000 0.970 70 N HN 0.153 nan 8.380 nan 0.000 0.462 71 L N 1.416 122.670 121.223 0.051 0.000 2.349 71 L HA 0.195 4.535 4.340 0.000 0.000 0.275 71 L C 0.647 177.541 176.870 0.040 0.000 1.115 71 L CA -0.810 54.056 54.840 0.044 0.000 0.820 71 L CB 0.558 42.651 42.059 0.057 0.000 1.135 71 L HN 0.284 nan 8.230 nan 0.000 0.445 72 N N 4.055 122.775 118.700 0.033 0.000 2.364 72 N HA 0.214 4.954 4.740 0.000 0.000 0.264 72 N C -2.293 173.231 175.510 0.024 0.000 1.263 72 N CA -1.702 51.362 53.050 0.024 0.000 0.959 72 N CB 0.184 38.680 38.487 0.015 0.000 1.204 72 N HN 0.157 nan 8.380 nan 0.000 0.550 73 P HA 0.007 nan 4.420 nan 0.000 0.217 73 P C 1.246 178.555 177.300 0.014 0.000 1.150 73 P CA 1.409 64.518 63.100 0.014 0.000 0.832 73 P CB 0.108 31.813 31.700 0.007 0.000 0.787 74 S N -0.897 114.808 115.700 0.008 0.000 2.368 74 S HA -0.165 4.305 4.470 0.000 0.000 0.225 74 S C 1.838 176.459 174.600 0.035 0.000 1.030 74 S CA 1.418 59.621 58.200 0.005 0.000 0.999 74 S CB -1.145 62.040 63.200 -0.025 0.000 0.844 74 S HN 0.298 nan 8.310 nan 0.000 0.459 75 N N 0.363 119.091 118.700 0.047 0.000 2.216 75 N HA -0.015 4.725 4.740 0.000 0.000 0.183 75 N C 1.782 177.324 175.510 0.053 0.000 1.017 75 N CA 0.694 53.788 53.050 0.074 0.000 0.861 75 N CB 0.048 38.580 38.487 0.075 0.000 0.986 75 N HN 0.292 nan 8.380 nan 0.000 0.428 76 K N 0.303 120.729 120.400 0.044 0.000 2.097 76 K HA -0.032 4.288 4.320 0.000 0.000 0.206 76 K C 2.036 178.652 176.600 0.027 0.000 1.049 76 K CA 0.926 57.237 56.287 0.040 0.000 0.933 76 K CB -0.008 32.513 32.500 0.036 0.000 0.717 76 K HN 0.058 nan 8.250 nan 0.000 0.442 77 S N 0.530 116.244 115.700 0.024 0.000 2.370 77 S HA -0.165 4.305 4.470 0.000 0.000 0.226 77 S C 2.051 176.652 174.600 0.001 0.000 1.033 77 S CA 1.398 59.604 58.200 0.010 0.000 1.011 77 S CB -0.233 62.978 63.200 0.019 0.000 0.852 77 S HN 0.299 nan 8.310 nan 0.000 0.457 78 S N 1.026 116.757 115.700 0.052 0.000 2.348 78 S HA -0.121 4.349 4.470 0.000 0.000 0.221 78 S C 2.136 176.732 174.600 -0.006 0.000 1.033 78 S CA 1.672 59.929 58.200 0.095 0.000 1.010 78 S CB -0.496 62.803 63.200 0.166 0.000 0.891 78 S HN 0.471 nan 8.310 nan 0.000 0.442 79 V N -0.271 119.645 119.914 0.004 0.000 2.626 79 V HA 0.020 4.140 4.120 0.000 0.000 0.252 79 V C 2.114 178.224 176.094 0.027 0.000 1.067 79 V CA 2.012 64.340 62.300 0.046 0.000 1.081 79 V CB -1.226 30.678 31.823 0.134 0.000 0.686 79 V HN 0.397 nan 8.190 nan 0.000 0.468 80 S N 0.227 115.917 115.700 -0.017 0.000 2.442 80 S HA -0.071 4.399 4.470 0.000 0.000 0.236 80 S C 1.716 176.248 174.600 -0.113 0.000 1.007 80 S CA 1.546 59.722 58.200 -0.039 0.000 0.965 80 S CB -0.351 62.829 63.200 -0.033 0.000 0.773 80 S HN 0.721 nan 8.310 nan 0.000 0.504 81 K N 0.221 120.470 120.400 -0.253 0.000 2.404 81 K HA 0.210 4.530 4.320 0.000 0.000 0.194 81 K C 1.109 177.468 176.600 -0.401 0.000 1.023 81 K CA 0.388 56.399 56.287 -0.460 0.000 1.094 81 K CB 0.302 32.235 32.500 -0.944 0.000 0.841 81 K HN 0.362 nan 8.250 nan 0.000 0.523 82 G N 1.270 109.990 108.800 -0.135 0.000 2.143 82 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 82 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 82 G C -0.349 174.702 174.900 0.251 0.000 0.991 82 G CA -0.048 45.104 45.100 0.087 0.000 0.689 82 G HN 0.154 nan 8.290 nan 0.000 0.522 83 Y N 0.756 121.074 120.300 0.030 0.000 2.301 83 Y HA 0.694 5.244 4.550 0.000 0.000 0.325 83 Y C 1.045 176.695 175.900 -0.416 0.000 1.203 83 Y CA -1.555 56.485 58.100 -0.101 0.000 1.255 83 Y CB 1.159 39.570 38.460 -0.081 0.000 1.232 83 Y HN 0.148 nan 8.280 nan 0.000 0.501 84 S N 4.367 119.757 115.700 -0.517 0.000 2.562 84 S HA 0.251 4.721 4.470 0.000 0.000 0.281 84 S C -2.423 171.707 174.600 -0.783 0.000 1.333 84 S CA -1.126 56.331 58.200 -1.238 0.000 1.052 84 S CB 0.144 62.908 63.200 -0.727 0.000 0.884 84 S HN 0.344 nan 8.310 nan 0.000 0.506 85 P HA 0.241 nan 4.420 nan 0.000 0.274 85 P C -0.764 176.386 177.300 -0.250 0.000 1.237 85 P CA -0.373 62.554 63.100 -0.288 0.000 0.793 85 P CB 0.202 31.809 31.700 -0.155 0.000 0.977 86 F N 0.292 120.173 119.950 -0.115 0.000 2.412 86 F HA 0.209 4.736 4.527 0.000 0.000 0.348 86 F C 1.772 177.444 175.800 -0.214 0.000 1.102 86 F CA 0.313 58.213 58.000 -0.166 0.000 1.196 86 F CB 0.239 39.171 39.000 -0.113 0.000 1.144 86 F HN 0.236 nan 8.300 nan 0.000 0.541 87 T N 1.270 115.640 114.554 -0.307 0.000 2.849 87 T HA 0.413 4.763 4.350 0.000 0.000 0.284 87 T C -2.548 172.084 174.700 -0.113 0.000 1.004 87 T CA -2.018 59.840 62.100 -0.405 0.000 1.021 87 T CB 0.811 69.306 68.868 -0.621 0.000 1.013 87 T HN 0.191 nan 8.240 nan 0.000 0.527 88 P HA 0.117 nan 4.420 nan 0.000 0.266 88 P C 0.603 177.875 177.300 -0.046 0.000 1.186 88 P CA -0.236 62.844 63.100 -0.035 0.000 0.767 88 P CB 0.452 32.139 31.700 -0.021 0.000 0.820 89 K N 4.111 124.495 120.400 -0.027 0.000 2.113 89 K HA -0.222 4.098 4.320 0.000 0.000 0.208 89 K C 1.278 177.860 176.600 -0.030 0.000 1.047 89 K CA 2.163 58.435 56.287 -0.024 0.000 0.928 89 K CB -0.817 31.670 32.500 -0.021 0.000 0.716 89 K HN 0.497 nan 8.250 nan 0.000 0.446 90 N N 0.130 118.813 118.700 -0.028 0.000 2.571 90 N HA -0.113 4.627 4.740 0.000 0.000 0.189 90 N C 0.525 176.014 175.510 -0.034 0.000 1.154 90 N CA 0.859 53.893 53.050 -0.026 0.000 0.907 90 N CB -0.043 38.434 38.487 -0.018 0.000 0.977 90 N HN 0.427 nan 8.380 nan 0.000 0.449 91 Q N -0.698 119.070 119.800 -0.054 0.000 2.179 91 Q HA 0.212 4.552 4.340 0.000 0.000 0.213 91 Q C -0.345 175.601 176.000 -0.090 0.000 0.833 91 Q CA -0.173 55.586 55.803 -0.073 0.000 0.990 91 Q CB 0.621 29.299 28.738 -0.099 0.000 1.132 91 Q HN 0.505 nan 8.270 nan 0.000 0.493 92 Q N 0.446 120.204 119.800 -0.069 0.000 2.215 92 Q HA 0.593 4.933 4.340 0.000 0.000 0.256 92 Q C -1.182 174.794 176.000 -0.039 0.000 0.972 92 Q CA -0.509 55.256 55.803 -0.064 0.000 0.889 92 Q CB 2.866 31.579 28.738 -0.042 0.000 1.281 92 Q HN -0.026 nan 8.270 nan 0.000 0.456 93 V N 0.550 120.444 119.914 -0.032 0.000 2.932 93 V HA 0.667 4.787 4.120 0.000 0.000 0.307 93 V C 0.173 176.259 176.094 -0.013 0.000 1.147 93 V CA 0.623 62.913 62.300 -0.018 0.000 0.951 93 V CB 1.271 33.087 31.823 -0.011 0.000 1.031 93 V HN 1.005 nan 8.190 nan 0.000 0.426 94 G N 4.968 113.763 108.800 -0.008 0.000 2.634 94 G HA2 -0.332 3.628 3.960 0.000 0.000 0.309 94 G HA3 -0.332 3.628 3.960 0.000 0.000 0.309 94 G C 0.877 175.774 174.900 -0.005 0.000 1.265 94 G CA 0.655 45.752 45.100 -0.006 0.000 0.998 94 G HN 1.551 nan 8.290 nan 0.000 0.551 95 C N 1.837 121.134 119.300 -0.006 0.000 2.614 95 C HA 0.430 4.890 4.460 0.000 0.000 0.299 95 C C 1.282 176.262 174.990 -0.016 0.000 1.293 95 C CA -0.387 58.630 59.018 -0.003 0.000 1.713 95 C CB -1.438 26.300 27.740 -0.003 0.000 1.890 95 C HN 0.401 nan 8.230 nan 0.000 0.602 96 R N 1.330 121.815 120.500 -0.025 0.000 2.235 96 R HA 0.202 4.542 4.340 0.000 0.000 0.338 96 R C 0.621 176.873 176.300 -0.079 0.000 1.087 96 R CA 0.255 56.324 56.100 -0.051 0.000 0.948 96 R CB 0.372 30.655 30.300 -0.029 0.000 1.099 96 R HN 0.448 nan 8.270 nan 0.000 0.483 97 K N 1.097 121.421 120.400 -0.126 0.000 2.438 97 K HA 0.113 4.433 4.320 0.000 0.000 0.206 97 K C 0.119 176.527 176.600 -0.320 0.000 1.081 97 K CA 0.012 56.235 56.287 -0.106 0.000 1.053 97 K CB 1.250 33.816 32.500 0.110 0.000 0.908 97 K HN 0.346 nan 8.250 nan 0.000 0.556 98 V N -2.233 117.419 119.914 -0.438 0.000 3.074 98 V HA 0.481 4.601 4.120 0.000 0.000 0.314 98 V C -0.479 175.353 176.094 -0.437 0.000 1.117 98 V CA -1.362 60.585 62.300 -0.589 0.000 1.014 98 V CB 0.740 32.133 31.823 -0.716 0.000 1.057 98 V HN -0.005 nan 8.190 nan 0.000 0.438 99 Y N 1.062 121.203 120.300 -0.265 0.000 2.702 99 Y HA 0.313 4.862 4.550 -0.000 0.000 0.336 99 Y C 0.964 176.884 175.900 0.034 0.000 1.235 99 Y CA 0.652 58.692 58.100 -0.101 0.000 1.492 99 Y CB 0.186 38.620 38.460 -0.043 0.000 1.308 99 Y HN 0.696 nan 8.280 nan 0.000 0.589 100 E N 2.583 122.909 120.200 0.210 0.000 2.235 100 E HA 0.550 4.900 4.350 0.000 0.000 0.265 100 E C -1.284 175.486 176.600 0.284 0.000 0.940 100 E CA -0.997 55.553 56.400 0.251 0.000 0.819 100 E CB 1.785 31.624 29.700 0.231 0.000 1.206 100 E HN 0.426 nan 8.360 nan 0.000 0.409 101 L N 2.424 123.878 121.223 0.385 0.000 2.294 101 L HA 0.397 4.737 4.340 0.000 0.000 0.283 101 L C -0.269 176.841 176.870 0.399 0.000 1.015 101 L CA -0.378 54.667 54.840 0.341 0.000 0.831 101 L CB 0.501 42.786 42.059 0.378 0.000 1.217 101 L HN 0.411 nan 8.230 nan 0.000 0.420 102 H N 1.841 120.931 119.070 0.034 0.000 2.533 102 H HA 0.419 4.975 4.556 0.000 0.000 0.343 102 H C -0.679 174.540 175.328 -0.182 0.000 1.160 102 H CA -1.045 54.981 56.048 -0.036 0.000 1.218 102 H CB 1.939 31.717 29.762 0.026 0.000 1.566 102 H HN 0.489 nan 8.280 nan 0.000 0.522 103 H N 1.516 120.606 119.070 0.033 0.000 2.502 103 H HA -0.041 4.515 4.556 0.000 0.000 0.327 103 H C 0.499 175.831 175.328 0.008 0.000 1.099 103 H CA -0.083 55.949 56.048 -0.027 0.000 1.323 103 H CB 1.755 31.429 29.762 -0.147 0.000 1.450 103 H HN 0.789 nan 8.280 nan 0.000 0.502 104 D N 2.071 122.539 120.400 0.114 0.000 2.289 104 D HA -0.062 4.578 4.640 0.000 0.000 0.207 104 D C 0.651 176.985 176.300 0.056 0.000 0.966 104 D CA 0.386 54.433 54.000 0.078 0.000 0.868 104 D CB 0.677 41.513 40.800 0.060 0.000 0.943 104 D HN 0.573 nan 8.370 nan 0.000 0.514 112 E N 1.191 121.352 120.200 -0.066 0.000 2.319 112 E HA 0.431 4.781 4.350 0.000 0.000 0.268 112 E C 1.043 177.556 176.600 -0.146 0.000 1.050 112 E CA -0.851 55.501 56.400 -0.079 0.000 0.878 112 E CB 2.499 32.195 29.700 -0.007 0.000 1.066 112 E HN 0.162 nan 8.360 nan 0.000 0.406 113 V N 1.419 121.189 119.914 -0.239 0.000 2.379 113 V HA -0.206 3.914 4.120 0.000 0.000 0.245 113 V C 0.643 176.507 176.094 -0.383 0.000 1.044 113 V CA 1.482 63.496 62.300 -0.476 0.000 1.036 113 V CB -0.407 31.035 31.823 -0.636 0.000 0.664 113 V HN 0.674 nan 8.190 nan 0.000 0.453 114 Y N -0.788 119.472 120.300 -0.066 0.000 2.571 114 Y HA 0.358 4.908 4.550 -0.000 0.000 0.275 114 Y C 0.542 176.319 175.900 -0.205 0.000 1.179 114 Y CA -1.070 56.872 58.100 -0.263 0.000 1.242 114 Y CB 0.001 38.340 38.460 -0.201 0.000 1.126 114 Y HN 0.149 nan 8.280 nan 0.000 0.524 115 D N 0.794 121.198 120.400 0.006 0.000 2.352 115 D HA 0.100 4.740 4.640 0.000 0.000 0.245 115 D C 0.911 177.225 176.300 0.023 0.000 1.224 115 D CA 0.138 54.155 54.000 0.029 0.000 0.879 115 D CB 0.714 41.536 40.800 0.037 0.000 1.057 115 D HN 0.279 nan 8.370 nan 0.000 0.491 116 M N 1.748 121.372 119.600 0.039 0.000 2.460 116 M HA -0.064 4.416 4.480 0.000 0.000 0.263 116 M C 0.582 176.916 176.300 0.057 0.000 1.071 116 M CA 0.661 56.007 55.300 0.076 0.000 1.096 116 M CB 0.234 32.908 32.600 0.123 0.000 1.408 116 M HN 0.257 nan 8.290 nan 0.000 0.463 117 D N 0.008 120.434 120.400 0.044 0.000 2.355 117 D HA -0.043 4.597 4.640 0.000 0.000 0.218 117 D C 1.056 177.380 176.300 0.039 0.000 1.004 117 D CA 0.785 54.807 54.000 0.036 0.000 0.880 117 D CB -0.205 40.613 40.800 0.029 0.000 0.911 117 D HN 0.303 nan 8.370 nan 0.000 0.528 118 N N 0.031 118.758 118.700 0.045 0.000 2.203 118 N HA 0.118 4.858 4.740 0.000 0.000 0.207 118 N C -0.465 175.072 175.510 0.046 0.000 1.130 118 N CA 0.012 53.096 53.050 0.056 0.000 0.861 118 N CB 0.549 39.080 38.487 0.074 0.000 1.005 118 N HN 0.007 nan 8.380 nan 0.000 0.507 119 I N 1.024 121.609 120.570 0.025 0.000 2.404 119 I HA 0.414 4.584 4.170 0.000 0.000 0.293 119 I C -0.238 175.904 176.117 0.040 0.000 0.992 119 I CA -0.954 60.338 61.300 -0.014 0.000 1.149 119 I CB 1.416 39.428 38.000 0.019 0.000 1.315 119 I HN -0.184 nan 8.210 nan 0.000 0.446 120 R N 4.706 125.236 120.500 0.050 0.000 2.562 120 R HA 0.543 4.883 4.340 0.000 0.000 0.298 120 R C -1.069 175.269 176.300 0.063 0.000 0.961 120 R CA -1.005 55.132 56.100 0.062 0.000 0.881 120 R CB 2.158 32.489 30.300 0.052 0.000 1.159 120 R HN 0.296 nan 8.270 nan 0.000 0.450 121 V N 2.993 122.958 119.914 0.085 0.000 2.488 121 V HA 0.352 4.472 4.120 0.000 0.000 0.277 121 V C 0.380 176.497 176.094 0.040 0.000 1.046 121 V CA 0.040 62.397 62.300 0.094 0.000 0.986 121 V CB 1.173 33.064 31.823 0.114 0.000 0.989 121 V HN 0.759 nan 8.190 nan 0.000 0.475 122 T N 2.330 116.883 114.554 -0.002 0.000 2.906 122 T HA 0.538 4.888 4.350 0.000 0.000 0.295 122 T C 0.069 174.778 174.700 0.013 0.000 1.075 122 T CA -0.665 61.393 62.100 -0.070 0.000 1.005 122 T CB 1.897 70.547 68.868 -0.364 0.000 1.136 122 T HN 0.802 nan 8.240 nan 0.000 0.498 123 T N -0.424 114.124 114.554 -0.010 0.000 2.816 123 T HA 0.330 4.680 4.350 0.000 0.000 0.282 123 T C -1.971 172.662 174.700 -0.112 0.000 0.993 123 T CA -1.593 60.431 62.100 -0.126 0.000 0.994 123 T CB 0.422 69.210 68.868 -0.134 0.000 1.025 123 T HN 0.152 nan 8.240 nan 0.000 0.529 124 P HA 0.023 nan 4.420 nan 0.000 0.217 124 P C 0.479 177.768 177.300 -0.018 0.000 1.150 124 P CA 1.105 64.179 63.100 -0.043 0.000 0.832 124 P CB 0.214 31.879 31.700 -0.058 0.000 0.787 125 K N 0.000 120.377 120.400 -0.038 0.000 2.780 125 K HA 0.000 4.320 4.320 0.000 0.000 0.191 125 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 125 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543