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 1rfy_1_A DATA FIRST_RESID 10 DATA SEQUENCE KKVELRPLIG LTRGLPPTDL ETITIDAIRT HRRLVEKADE LFQALPETYK DATA SEQUENCE TGQACGGPQH IRYIEASIEM HAQMSALNTL ISILGFIPK 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.586 176.600 -0.024 0.000 0.988 10 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 10 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 11 K N 0.320 120.705 120.400 -0.025 0.000 2.221 11 K HA 0.681 5.001 4.320 -0.001 0.000 0.243 11 K C -0.264 176.320 176.600 -0.026 0.000 0.968 11 K CA -0.685 55.589 56.287 -0.021 0.000 0.846 11 K CB 1.254 33.745 32.500 -0.015 0.000 1.141 11 K HN 0.288 nan 8.250 nan 0.000 0.434 12 V N 2.995 122.896 119.914 -0.023 0.000 2.397 12 V HA 0.087 4.207 4.120 -0.001 0.000 0.262 12 V C 0.703 176.784 176.094 -0.021 0.000 1.047 12 V CA 0.297 62.582 62.300 -0.025 0.000 1.003 12 V CB 0.115 31.925 31.823 -0.021 0.000 1.037 12 V HN 1.003 nan 8.190 nan 0.000 0.480 13 E N 3.803 123.989 120.200 -0.023 0.000 2.389 13 E HA 0.155 4.504 4.350 -0.001 0.000 0.199 13 E C 0.008 176.598 176.600 -0.017 0.000 0.978 13 E CA -0.004 56.385 56.400 -0.019 0.000 0.912 13 E CB 0.648 30.336 29.700 -0.019 0.000 0.907 13 E HN 0.424 nan 8.360 nan 0.000 0.494 14 L N 1.183 122.394 121.223 -0.020 0.000 2.470 14 L HA 0.259 4.599 4.340 -0.001 0.000 0.253 14 L C 0.855 177.714 176.870 -0.018 0.000 1.163 14 L CA -0.120 54.709 54.840 -0.018 0.000 0.932 14 L CB 0.652 42.700 42.059 -0.018 0.000 1.213 14 L HN -0.178 nan 8.230 nan 0.000 0.485 15 R N 2.365 122.856 120.500 -0.016 0.000 2.133 15 R HA -0.127 4.213 4.340 -0.001 0.000 0.247 15 R C -0.855 175.436 176.300 -0.015 0.000 1.151 15 R CA 1.891 57.982 56.100 -0.015 0.000 0.971 15 R CB -0.501 29.791 30.300 -0.012 0.000 0.866 15 R HN 0.453 nan 8.270 nan 0.000 0.447 16 P HA -0.140 nan 4.420 nan 0.000 0.223 16 P C 0.730 178.021 177.300 -0.015 0.000 1.144 16 P CA 1.023 64.116 63.100 -0.013 0.000 0.783 16 P CB -0.026 31.667 31.700 -0.011 0.000 0.771 17 L N -1.705 119.507 121.223 -0.018 0.000 2.275 17 L HA -0.109 4.231 4.340 -0.001 0.000 0.215 17 L C 2.188 179.045 176.870 -0.022 0.000 1.119 17 L CA 1.137 55.964 54.840 -0.021 0.000 0.790 17 L CB -0.735 41.307 42.059 -0.027 0.000 0.919 17 L HN 0.038 nan 8.230 nan 0.000 0.443 18 I N 0.195 120.753 120.570 -0.020 0.000 2.202 18 I HA -0.171 3.998 4.170 -0.001 0.000 0.242 18 I C 2.679 178.787 176.117 -0.015 0.000 1.091 18 I CA 1.455 62.743 61.300 -0.019 0.000 1.368 18 I CB -0.810 37.180 38.000 -0.017 0.000 1.058 18 I HN 0.235 nan 8.210 nan 0.000 0.410 19 G N 1.091 109.883 108.800 -0.013 0.000 2.418 19 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 19 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 19 G C 1.744 176.638 174.900 -0.010 0.000 1.158 19 G CA 0.427 45.521 45.100 -0.010 0.000 0.771 19 G HN 0.245 nan 8.290 nan 0.000 0.545 20 L N 0.985 122.201 121.223 -0.012 0.000 2.083 20 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 20 L C 2.945 179.807 176.870 -0.013 0.000 1.083 20 L CA 1.709 56.542 54.840 -0.012 0.000 0.752 20 L CB -0.421 41.630 42.059 -0.013 0.000 0.899 20 L HN 0.433 nan 8.230 nan 0.000 0.433 21 T N -3.664 110.880 114.554 -0.016 0.000 3.122 21 T HA 0.041 4.390 4.350 -0.001 0.000 0.250 21 T C 0.915 175.607 174.700 -0.014 0.000 1.067 21 T CA -0.485 61.604 62.100 -0.017 0.000 0.966 21 T CB -0.133 68.720 68.868 -0.025 0.000 1.002 21 T HN 0.105 nan 8.240 nan 0.000 0.542 22 R N 1.193 121.686 120.500 -0.011 0.000 2.504 22 R HA 0.287 4.626 4.340 -0.001 0.000 0.291 22 R C 1.523 177.820 176.300 -0.005 0.000 0.974 22 R CA 1.356 57.452 56.100 -0.008 0.000 1.077 22 R CB -0.538 29.758 30.300 -0.006 0.000 0.926 22 R HN 0.521 nan 8.270 nan 0.000 0.407 23 G N 3.357 112.156 108.800 -0.003 0.000 2.196 23 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.268 23 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.268 23 G C 0.020 174.921 174.900 0.001 0.000 0.975 23 G CA 0.316 45.416 45.100 0.000 0.000 0.648 23 G HN 0.543 nan 8.290 nan 0.000 0.538 24 L N 1.696 122.918 121.223 -0.002 0.000 2.490 24 L HA 0.480 4.820 4.340 -0.001 0.000 0.274 24 L C -1.356 175.516 176.870 0.004 0.000 1.201 24 L CA -1.317 53.522 54.840 -0.001 0.000 0.869 24 L CB 0.101 42.157 42.059 -0.006 0.000 1.123 24 L HN -0.023 nan 8.230 nan 0.000 0.484 25 P HA 0.079 nan 4.420 nan 0.000 0.266 25 P C -2.104 175.207 177.300 0.020 0.000 1.195 25 P CA -0.766 62.342 63.100 0.014 0.000 0.768 25 P CB 0.154 31.861 31.700 0.012 0.000 0.838 26 P HA -0.219 nan 4.420 nan 0.000 0.216 26 P C 1.296 178.627 177.300 0.052 0.000 1.157 26 P CA 2.003 65.134 63.100 0.052 0.000 0.880 26 P CB -0.338 31.403 31.700 0.068 0.000 0.791 27 T N -0.889 113.691 114.554 0.044 0.000 2.788 27 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 27 T C 1.277 175.993 174.700 0.027 0.000 1.044 27 T CA 1.638 63.762 62.100 0.040 0.000 1.139 27 T CB -0.956 67.930 68.868 0.030 0.000 0.867 27 T HN 0.152 nan 8.240 nan 0.000 0.454 28 D N 0.813 121.223 120.400 0.017 0.000 2.117 28 D HA -0.010 4.629 4.640 -0.001 0.000 0.198 28 D C 1.995 178.295 176.300 -0.001 0.000 0.982 28 D CA 0.502 54.507 54.000 0.008 0.000 0.828 28 D CB -0.431 40.371 40.800 0.004 0.000 0.967 28 D HN 0.186 nan 8.370 nan 0.000 0.464 29 L N 1.357 122.576 121.223 -0.005 0.000 2.093 29 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 29 L C 1.845 178.692 176.870 -0.038 0.000 1.085 29 L CA 1.654 56.477 54.840 -0.028 0.000 0.755 29 L CB -0.438 41.598 42.059 -0.039 0.000 0.904 29 L HN -0.045 nan 8.230 nan 0.000 0.435 30 E N -1.186 119.007 120.200 -0.011 0.000 2.051 30 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 30 E C 1.946 178.549 176.600 0.004 0.000 0.991 30 E CA 1.820 58.222 56.400 0.004 0.000 0.799 30 E CB -0.232 29.515 29.700 0.078 0.000 0.748 30 E HN 0.502 nan 8.360 nan 0.000 0.449 31 T N 1.291 115.850 114.554 0.010 0.000 2.684 31 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 31 T C 1.953 176.651 174.700 -0.002 0.000 1.036 31 T CA 0.989 63.094 62.100 0.008 0.000 1.148 31 T CB -0.199 68.674 68.868 0.009 0.000 0.863 31 T HN 0.113 nan 8.240 nan 0.000 0.436 32 I N 1.052 121.615 120.570 -0.011 0.000 2.226 32 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 32 I C 2.667 178.769 176.117 -0.025 0.000 1.100 32 I CA 1.180 62.470 61.300 -0.017 0.000 1.374 32 I CB -0.619 37.367 38.000 -0.023 0.000 1.057 32 I HN 0.266 nan 8.210 nan 0.000 0.413 33 T N 1.036 115.565 114.554 -0.041 0.000 2.821 33 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 33 T C 1.938 176.620 174.700 -0.030 0.000 1.046 33 T CA 1.156 63.223 62.100 -0.055 0.000 1.139 33 T CB -0.203 68.602 68.868 -0.104 0.000 0.871 33 T HN 0.232 nan 8.240 nan 0.000 0.454 34 I N 1.351 121.914 120.570 -0.012 0.000 2.226 34 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 34 I C 2.301 178.424 176.117 0.010 0.000 1.100 34 I CA 1.238 62.542 61.300 0.008 0.000 1.374 34 I CB -0.308 37.703 38.000 0.019 0.000 1.057 34 I HN 0.149 nan 8.210 nan 0.000 0.413 35 D N 0.902 121.306 120.400 0.005 0.000 2.178 35 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 35 D C 2.211 178.518 176.300 0.012 0.000 0.974 35 D CA 1.381 55.386 54.000 0.008 0.000 0.841 35 D CB -0.006 40.797 40.800 0.004 0.000 0.953 35 D HN 0.345 nan 8.370 nan 0.000 0.478 36 A N 0.587 123.409 122.820 0.004 0.000 1.969 36 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 36 A C 2.312 179.917 177.584 0.035 0.000 1.169 36 A CA 0.569 52.611 52.037 0.009 0.000 0.635 36 A CB -0.484 18.506 19.000 -0.016 0.000 0.810 36 A HN 0.173 nan 8.150 nan 0.000 0.445 37 I N -1.014 119.575 120.570 0.031 0.000 2.252 37 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 37 I C 2.736 178.903 176.117 0.082 0.000 1.102 37 I CA 1.145 62.483 61.300 0.064 0.000 1.385 37 I CB -0.284 37.741 38.000 0.041 0.000 1.064 37 I HN 0.281 nan 8.210 nan 0.000 0.414 38 R N 0.017 120.545 120.500 0.046 0.000 2.081 38 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 38 R C 2.305 178.622 176.300 0.028 0.000 1.131 38 R CA 1.857 57.975 56.100 0.031 0.000 0.960 38 R CB -0.574 29.737 30.300 0.019 0.000 0.856 38 R HN 0.297 nan 8.270 nan 0.000 0.436 39 T N -0.227 114.350 114.554 0.038 0.000 2.746 39 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 39 T C 1.558 176.286 174.700 0.047 0.000 1.039 39 T CA 1.761 63.880 62.100 0.032 0.000 1.142 39 T CB -0.362 68.525 68.868 0.031 0.000 0.866 39 T HN 0.404 nan 8.240 nan 0.000 0.444 40 H N 1.619 120.675 119.070 -0.023 0.000 2.319 40 H HA 0.009 4.565 4.556 -0.001 0.000 0.299 40 H C 2.372 177.683 175.328 -0.029 0.000 1.092 40 H CA 1.684 57.713 56.048 -0.031 0.000 1.302 40 H CB -0.106 29.638 29.762 -0.030 0.000 1.373 40 H HN 0.213 nan 8.280 nan 0.000 0.497 41 R N -0.202 120.212 120.500 -0.144 0.000 2.091 41 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 41 R C 2.646 178.857 176.300 -0.148 0.000 1.136 41 R CA 1.609 57.597 56.100 -0.186 0.000 0.959 41 R CB -0.244 30.020 30.300 -0.061 0.000 0.856 41 R HN 0.346 nan 8.270 nan 0.000 0.437 42 R N 1.101 121.550 120.500 -0.084 0.000 2.075 42 R HA -0.090 4.250 4.340 -0.001 0.000 0.232 42 R C 2.154 178.411 176.300 -0.071 0.000 1.126 42 R CA 1.251 57.316 56.100 -0.058 0.000 0.963 42 R CB -0.199 30.084 30.300 -0.028 0.000 0.858 42 R HN 0.185 nan 8.270 nan 0.000 0.435 43 L N 0.228 121.400 121.223 -0.085 0.000 2.093 43 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 43 L C 2.417 179.216 176.870 -0.118 0.000 1.085 43 L CA 0.725 55.518 54.840 -0.079 0.000 0.755 43 L CB -0.279 41.750 42.059 -0.050 0.000 0.904 43 L HN 0.086 nan 8.230 nan 0.000 0.435 44 V N 0.305 120.089 119.914 -0.217 0.000 2.358 44 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 44 V C 3.047 179.078 176.094 -0.106 0.000 1.047 44 V CA 2.218 64.389 62.300 -0.215 0.000 1.035 44 V CB -0.891 30.715 31.823 -0.362 0.000 0.658 44 V HN 0.610 nan 8.190 nan 0.000 0.452 45 E N 0.512 120.656 120.200 -0.093 0.000 2.077 45 E HA -0.332 4.017 4.350 -0.001 0.000 0.193 45 E C 2.083 178.680 176.600 -0.004 0.000 0.989 45 E CA 1.882 58.258 56.400 -0.040 0.000 0.800 45 E CB -0.516 29.161 29.700 -0.038 0.000 0.746 45 E HN 0.592 nan 8.360 nan 0.000 0.452 46 K N 0.316 120.711 120.400 -0.008 0.000 2.025 46 K HA 0.146 4.465 4.320 -0.001 0.000 0.207 46 K C 2.309 178.947 176.600 0.063 0.000 1.049 46 K CA 1.697 57.996 56.287 0.020 0.000 0.933 46 K CB -0.667 31.835 32.500 0.005 0.000 0.714 46 K HN 0.343 nan 8.250 nan 0.000 0.438 47 A N 1.059 123.910 122.820 0.052 0.000 1.902 47 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 47 A C 2.153 179.891 177.584 0.258 0.000 1.181 47 A CA 2.067 54.184 52.037 0.133 0.000 0.623 47 A CB -0.889 18.130 19.000 0.030 0.000 0.818 47 A HN 0.607 nan 8.150 nan 0.000 0.443 48 D N -0.464 120.023 120.400 0.144 0.000 2.117 48 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 48 D C 1.799 178.206 176.300 0.177 0.000 0.987 48 D CA 1.500 55.595 54.000 0.158 0.000 0.829 48 D CB -0.142 40.698 40.800 0.067 0.000 0.961 48 D HN 0.628 nan 8.370 nan 0.000 0.460 49 E N 0.019 120.290 120.200 0.118 0.000 2.085 49 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 49 E C 2.437 179.095 176.600 0.097 0.000 0.994 49 E CA 0.658 57.110 56.400 0.086 0.000 0.801 49 E CB 0.014 29.748 29.700 0.055 0.000 0.743 49 E HN 0.377 nan 8.360 nan 0.000 0.453 50 L N -0.193 121.125 121.223 0.158 0.000 2.109 50 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 50 L C 2.372 179.298 176.870 0.093 0.000 1.086 50 L CA 0.564 55.504 54.840 0.166 0.000 0.760 50 L CB -0.336 41.894 42.059 0.284 0.000 0.910 50 L HN 0.136 nan 8.230 nan 0.000 0.437 51 F N 1.053 120.989 119.950 -0.023 0.000 2.134 51 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 51 F C 2.718 178.405 175.800 -0.187 0.000 1.097 51 F CA 1.449 59.252 58.000 -0.329 0.000 1.264 51 F CB -0.134 38.734 39.000 -0.220 0.000 1.001 51 F HN 0.031 nan 8.300 nan 0.000 0.479 52 Q N 0.418 120.199 119.800 -0.032 0.000 2.181 52 Q HA -0.126 4.214 4.340 -0.001 0.000 0.205 52 Q C 2.312 178.203 176.000 -0.182 0.000 0.980 52 Q CA 1.469 57.214 55.803 -0.097 0.000 0.862 52 Q CB -1.040 27.712 28.738 0.022 0.000 0.905 52 Q HN 0.534 nan 8.270 nan 0.000 0.429 53 A N 0.018 122.747 122.820 -0.152 0.000 2.208 53 A HA 0.116 4.435 4.320 -0.001 0.000 0.209 53 A C 0.990 178.447 177.584 -0.211 0.000 1.161 53 A CA -0.084 51.868 52.037 -0.143 0.000 0.782 53 A CB -0.198 18.752 19.000 -0.084 0.000 0.816 53 A HN 0.214 nan 8.150 nan 0.000 0.477 54 L N 0.740 121.765 121.223 -0.330 0.000 2.439 54 L HA 0.205 4.544 4.340 -0.001 0.000 0.269 54 L C -2.179 174.514 176.870 -0.294 0.000 1.179 54 L CA -1.859 52.756 54.840 -0.374 0.000 0.828 54 L CB 0.385 42.131 42.059 -0.522 0.000 1.106 54 L HN 0.051 nan 8.230 nan 0.000 0.467 55 P HA -0.017 nan 4.420 nan 0.000 0.270 55 P C 0.262 177.518 177.300 -0.074 0.000 1.223 55 P CA -0.216 62.829 63.100 -0.091 0.000 0.785 55 P CB 0.648 32.357 31.700 0.015 0.000 0.923 56 E N 1.217 121.376 120.200 -0.067 0.000 2.130 56 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 56 E C 1.510 178.080 176.600 -0.049 0.000 0.998 56 E CA 2.488 58.845 56.400 -0.071 0.000 0.806 56 E CB -1.076 28.594 29.700 -0.049 0.000 0.738 56 E HN 0.568 nan 8.360 nan 0.000 0.459 57 T N -2.169 112.374 114.554 -0.019 0.000 2.833 57 T HA -0.189 4.160 4.350 -0.001 0.000 0.269 57 T C 1.708 176.315 174.700 -0.154 0.000 1.054 57 T CA 1.409 63.467 62.100 -0.071 0.000 1.135 57 T CB -0.602 68.218 68.868 -0.080 0.000 0.869 57 T HN 0.207 nan 8.240 nan 0.000 0.466 58 Y N 1.628 121.812 120.300 -0.192 0.000 2.314 58 Y HA 0.292 4.841 4.550 -0.001 0.000 0.294 58 Y C 2.627 178.389 175.900 -0.230 0.000 1.119 58 Y CA 0.401 58.336 58.100 -0.274 0.000 1.179 58 Y CB -0.072 38.153 38.460 -0.392 0.000 1.025 58 Y HN 0.154 nan 8.280 nan 0.000 0.541 59 K N -0.547 119.785 120.400 -0.113 0.000 2.211 59 K HA -0.109 4.211 4.320 -0.001 0.000 0.203 59 K C 1.764 178.399 176.600 0.058 0.000 1.050 59 K CA 1.774 57.989 56.287 -0.121 0.000 0.945 59 K CB -0.304 32.029 32.500 -0.278 0.000 0.732 59 K HN 0.376 nan 8.250 nan 0.000 0.451 60 T N -3.219 111.335 114.554 -0.000 0.000 3.107 60 T HA 0.181 4.531 4.350 -0.001 0.000 0.249 60 T C 1.331 176.031 174.700 0.000 0.000 1.096 60 T CA 0.392 62.501 62.100 0.014 0.000 1.012 60 T CB 0.496 69.358 68.868 -0.010 0.000 0.977 60 T HN 0.316 nan 8.240 nan 0.000 0.527 61 G N 1.463 110.247 108.800 -0.027 0.000 2.162 61 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 61 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 61 G C 0.734 175.578 174.900 -0.094 0.000 0.976 61 G CA 0.503 45.582 45.100 -0.036 0.000 0.655 61 G HN 0.574 nan 8.290 nan 0.000 0.533 62 Q N -0.422 119.299 119.800 -0.132 0.000 2.245 62 Q HA 0.426 4.765 4.340 -0.001 0.000 0.201 62 Q C 1.412 177.279 176.000 -0.221 0.000 0.955 62 Q CA 1.165 56.887 55.803 -0.135 0.000 0.870 62 Q CB 0.246 28.920 28.738 -0.106 0.000 0.945 62 Q HN 0.944 nan 8.270 nan 0.000 0.461 63 A N -0.015 122.554 122.820 -0.419 0.000 2.365 63 A HA 0.609 4.929 4.320 -0.001 0.000 0.318 63 A C -1.002 176.044 177.584 -0.897 0.000 1.091 63 A CA -0.601 51.031 52.037 -0.674 0.000 0.763 63 A CB 1.324 19.754 19.000 -0.950 0.000 1.248 63 A HN 0.247 nan 8.150 nan 0.000 0.442 64 C N 0.231 119.249 119.300 -0.470 0.000 2.888 64 C HA 0.993 5.453 4.460 -0.001 0.000 0.308 64 C C 0.474 175.630 174.990 0.276 0.000 1.213 64 C CA 0.169 59.186 59.018 -0.003 0.000 1.461 64 C CB 1.077 28.898 27.740 0.136 0.000 1.934 64 C HN 2.391 nan 8.230 nan 0.000 0.474 65 G N 0.866 110.062 108.800 0.659 0.000 2.619 65 G HA2 0.573 4.532 3.960 -0.001 0.000 0.686 65 G HA3 0.573 4.532 3.960 -0.001 0.000 0.686 65 G C -0.230 174.907 174.900 0.394 0.000 1.256 65 G CA -0.072 45.263 45.100 0.392 0.000 0.826 65 G HN 2.914 nan 8.290 nan 0.000 0.619 66 G N -0.283 108.646 108.800 0.215 0.000 2.629 66 G HA2 0.339 4.299 3.960 -0.001 0.000 0.686 66 G HA3 0.339 4.299 3.960 -0.001 0.000 0.686 66 G C -1.173 173.788 174.900 0.101 0.000 1.232 66 G CA 0.418 45.602 45.100 0.140 0.000 0.803 66 G HN 1.029 nan 8.290 nan 0.000 0.638 67 P HA -0.150 nan 4.420 nan 0.000 0.215 67 P C 1.862 179.183 177.300 0.035 0.000 1.157 67 P CA 1.962 65.082 63.100 0.034 0.000 0.874 67 P CB 0.075 31.784 31.700 0.016 0.000 0.790 68 Q N -1.268 118.532 119.800 -0.000 0.000 2.084 68 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 68 Q C 2.276 178.321 176.000 0.076 0.000 0.978 68 Q CA 1.519 57.313 55.803 -0.015 0.000 0.844 68 Q CB -0.523 28.140 28.738 -0.126 0.000 0.898 68 Q HN 0.388 nan 8.270 nan 0.000 0.426 69 H N -0.309 118.726 119.070 -0.057 0.000 2.353 69 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 69 H C 2.127 177.552 175.328 0.163 0.000 1.090 69 H CA 1.288 57.391 56.048 0.092 0.000 1.327 69 H CB 0.078 29.962 29.762 0.203 0.000 1.383 69 H HN 0.298 nan 8.280 nan 0.000 0.508 70 I N 0.516 121.154 120.570 0.113 0.000 2.163 70 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 70 I C 2.708 178.842 176.117 0.028 0.000 1.085 70 I CA 1.221 62.527 61.300 0.010 0.000 1.347 70 I CB -0.256 37.754 38.000 0.017 0.000 1.044 70 I HN 0.291 nan 8.210 nan 0.000 0.408 71 R N -0.362 120.179 120.500 0.068 0.000 2.081 71 R HA -0.230 4.109 4.340 -0.001 0.000 0.235 71 R C 2.412 178.766 176.300 0.090 0.000 1.131 71 R CA 1.830 57.967 56.100 0.062 0.000 0.960 71 R CB -0.556 29.782 30.300 0.063 0.000 0.856 71 R HN 0.386 nan 8.270 nan 0.000 0.436 72 Y N 1.477 121.820 120.300 0.072 0.000 2.145 72 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 72 Y C 1.911 177.875 175.900 0.107 0.000 1.145 72 Y CA 1.264 59.434 58.100 0.116 0.000 1.148 72 Y CB -0.368 38.210 38.460 0.198 0.000 0.981 72 Y HN -0.084 nan 8.280 nan 0.000 0.507 73 I N 0.486 120.929 120.570 -0.212 0.000 2.208 73 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 73 I C 2.292 178.273 176.117 -0.227 0.000 1.097 73 I CA 1.933 63.047 61.300 -0.310 0.000 1.363 73 I CB -0.454 37.438 38.000 -0.180 0.000 1.051 73 I HN 0.323 nan 8.210 nan 0.000 0.413 74 E N 0.840 120.963 120.200 -0.128 0.000 2.110 74 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 74 E C 2.341 178.888 176.600 -0.089 0.000 0.988 74 E CA 1.265 57.615 56.400 -0.082 0.000 0.804 74 E CB -0.189 29.486 29.700 -0.043 0.000 0.745 74 E HN 0.530 nan 8.360 nan 0.000 0.458 75 A N 0.832 123.587 122.820 -0.107 0.000 1.930 75 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 75 A C 2.258 179.764 177.584 -0.131 0.000 1.175 75 A CA 1.642 53.627 52.037 -0.087 0.000 0.627 75 A CB -0.481 18.498 19.000 -0.036 0.000 0.815 75 A HN 0.198 nan 8.150 nan 0.000 0.443 76 S N -0.580 114.966 115.700 -0.257 0.000 2.383 76 S HA -0.071 4.399 4.470 -0.001 0.000 0.227 76 S C 1.890 176.480 174.600 -0.017 0.000 1.026 76 S CA 1.173 59.249 58.200 -0.208 0.000 0.981 76 S CB -0.497 62.476 63.200 -0.378 0.000 0.818 76 S HN 0.489 nan 8.310 nan 0.000 0.472 77 I N 1.233 121.784 120.570 -0.031 0.000 2.179 77 I HA -0.181 3.989 4.170 -0.001 0.000 0.242 77 I C 2.652 178.787 176.117 0.029 0.000 1.088 77 I CA 1.766 63.082 61.300 0.027 0.000 1.357 77 I CB -0.383 37.605 38.000 -0.019 0.000 1.051 77 I HN 0.464 nan 8.210 nan 0.000 0.409 78 E N 0.768 120.961 120.200 -0.011 0.000 2.110 78 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 78 E C 2.327 178.926 176.600 -0.003 0.000 0.988 78 E CA 1.207 57.604 56.400 -0.006 0.000 0.804 78 E CB -0.033 29.658 29.700 -0.016 0.000 0.745 78 E HN 0.280 nan 8.360 nan 0.000 0.458 79 M N 0.328 119.905 119.600 -0.038 0.000 2.067 79 M HA -0.186 4.294 4.480 -0.001 0.000 0.260 79 M C 1.703 177.969 176.300 -0.056 0.000 1.069 79 M CA 1.976 57.236 55.300 -0.067 0.000 1.117 79 M CB -0.782 31.718 32.600 -0.167 0.000 1.334 79 M HN 0.254 nan 8.290 nan 0.000 0.407 80 H N -0.107 118.968 119.070 0.008 0.000 2.353 80 H HA -0.038 4.517 4.556 -0.001 0.000 0.300 80 H C 2.082 177.408 175.328 -0.003 0.000 1.090 80 H CA 2.071 58.121 56.048 0.004 0.000 1.327 80 H CB -0.149 29.604 29.762 -0.014 0.000 1.383 80 H HN 0.570 nan 8.280 nan 0.000 0.508 81 A N 0.584 123.470 122.820 0.111 0.000 1.877 81 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 81 A C 2.238 179.839 177.584 0.030 0.000 1.186 81 A CA 1.725 53.794 52.037 0.053 0.000 0.620 81 A CB -0.495 18.524 19.000 0.031 0.000 0.822 81 A HN 0.391 nan 8.150 nan 0.000 0.443 82 Q N -1.147 118.669 119.800 0.028 0.000 2.167 82 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 82 Q C 1.964 177.963 176.000 -0.003 0.000 0.970 82 Q CA 1.890 57.704 55.803 0.018 0.000 0.855 82 Q CB -0.215 28.544 28.738 0.035 0.000 0.911 82 Q HN 0.577 nan 8.270 nan 0.000 0.438 83 M N 0.426 120.026 119.600 -0.000 0.000 2.159 83 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 83 M C 2.083 178.337 176.300 -0.077 0.000 1.063 83 M CA 2.029 57.273 55.300 -0.094 0.000 1.110 83 M CB -0.457 32.103 32.600 -0.066 0.000 1.374 83 M HN 0.221 nan 8.290 nan 0.000 0.411 84 S N -0.096 115.592 115.700 -0.020 0.000 2.399 84 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 84 S C 2.105 176.684 174.600 -0.036 0.000 1.022 84 S CA 1.082 59.270 58.200 -0.020 0.000 0.983 84 S CB -1.093 62.108 63.200 0.000 0.000 0.803 84 S HN 0.553 nan 8.310 nan 0.000 0.480 85 A N 1.855 124.654 122.820 -0.035 0.000 1.872 85 A HA 0.162 4.481 4.320 -0.001 0.000 0.214 85 A C 2.227 179.776 177.584 -0.058 0.000 1.187 85 A CA 1.412 53.426 52.037 -0.038 0.000 0.614 85 A CB -0.900 18.084 19.000 -0.026 0.000 0.826 85 A HN 0.534 nan 8.150 nan 0.000 0.442 86 L N 0.544 121.719 121.223 -0.080 0.000 2.046 86 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 86 L C 1.777 178.579 176.870 -0.113 0.000 1.077 86 L CA 2.264 57.040 54.840 -0.107 0.000 0.747 86 L CB -0.928 41.031 42.059 -0.166 0.000 0.896 86 L HN 0.316 nan 8.230 nan 0.000 0.432 87 N N -0.787 117.845 118.700 -0.114 0.000 2.166 87 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 87 N C 1.698 177.164 175.510 -0.074 0.000 1.019 87 N CA 1.865 54.859 53.050 -0.093 0.000 0.856 87 N CB -0.501 37.940 38.487 -0.076 0.000 0.993 87 N HN 0.451 nan 8.380 nan 0.000 0.426 88 T N 1.732 116.247 114.554 -0.065 0.000 2.777 88 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 88 T C 2.157 176.816 174.700 -0.069 0.000 1.040 88 T CA 0.569 62.636 62.100 -0.056 0.000 1.141 88 T CB -0.194 68.648 68.868 -0.044 0.000 0.868 88 T HN 0.138 nan 8.240 nan 0.000 0.444 89 L N 0.302 121.478 121.223 -0.078 0.000 2.046 89 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 89 L C 2.447 179.237 176.870 -0.134 0.000 1.077 89 L CA 1.224 56.007 54.840 -0.095 0.000 0.747 89 L CB -0.577 41.428 42.059 -0.091 0.000 0.896 89 L HN 0.264 nan 8.230 nan 0.000 0.432 90 I N -1.133 119.357 120.570 -0.133 0.000 2.286 90 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 90 I C 2.816 178.851 176.117 -0.136 0.000 1.115 90 I CA 1.182 62.386 61.300 -0.161 0.000 1.392 90 I CB -0.260 37.670 38.000 -0.117 0.000 1.065 90 I HN 0.204 nan 8.210 nan 0.000 0.418 91 S N 1.002 116.647 115.700 -0.092 0.000 2.368 91 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 91 S C 2.033 176.594 174.600 -0.066 0.000 1.030 91 S CA 1.299 59.461 58.200 -0.063 0.000 0.999 91 S CB -0.232 62.940 63.200 -0.047 0.000 0.844 91 S HN 0.308 nan 8.310 nan 0.000 0.459 92 I N 0.728 121.251 120.570 -0.079 0.000 2.202 92 I HA -0.129 4.040 4.170 -0.001 0.000 0.242 92 I C 2.282 178.344 176.117 -0.093 0.000 1.091 92 I CA 0.786 62.044 61.300 -0.070 0.000 1.368 92 I CB -0.315 37.645 38.000 -0.067 0.000 1.058 92 I HN 0.304 nan 8.210 nan 0.000 0.410 93 L N 0.955 122.072 121.223 -0.177 0.000 2.083 93 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 93 L C 1.682 178.424 176.870 -0.214 0.000 1.083 93 L CA 2.145 56.805 54.840 -0.299 0.000 0.752 93 L CB -0.850 40.842 42.059 -0.612 0.000 0.899 93 L HN 0.480 nan 8.230 nan 0.000 0.433 94 G N -2.359 106.352 108.800 -0.147 0.000 2.176 94 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.232 94 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.232 94 G C 0.287 175.290 174.900 0.172 0.000 0.986 94 G CA 0.174 45.298 45.100 0.041 0.000 0.643 94 G HN 0.673 nan 8.290 nan 0.000 0.522 95 F N -2.072 117.874 119.950 -0.007 0.000 2.807 95 F HA 0.726 5.252 4.527 -0.001 0.000 0.316 95 F C -0.927 174.869 175.800 -0.007 0.000 1.162 95 F CA -2.194 55.802 58.000 -0.006 0.000 0.910 95 F CB 0.702 39.699 39.000 -0.004 0.000 1.314 95 F HN 0.013 nan 8.300 nan 0.000 0.454 96 I N 3.968 124.667 120.570 0.214 0.000 2.306 96 I HA 0.318 4.487 4.170 -0.001 0.000 0.288 96 I C -2.032 174.238 176.117 0.255 0.000 1.036 96 I CA -1.777 59.584 61.300 0.102 0.000 1.221 96 I CB 1.076 39.119 38.000 0.072 0.000 1.385 96 I HN 0.385 nan 8.210 nan 0.000 0.472 97 P HA 0.171 nan 4.420 nan 0.000 0.269 97 P C -0.108 177.281 177.300 0.148 0.000 1.215 97 P CA -0.231 63.037 63.100 0.280 0.000 0.780 97 P CB 0.621 32.430 31.700 0.181 0.000 0.898 98 K N 0.000 120.475 120.400 0.125 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 98 K CA 0.000 56.331 56.287 0.073 0.000 0.838 98 K CB 0.000 32.531 32.500 0.052 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543