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 1p3i_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KHISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.306 176.300 0.009 0.000 2.045 24 D CA 0.000 54.005 54.000 0.009 0.000 0.868 24 D CB 0.000 40.807 40.800 0.011 0.000 0.688 25 N N 1.602 120.309 118.700 0.010 0.000 2.205 25 N HA -0.144 4.596 4.740 0.000 0.000 0.186 25 N C 1.740 177.258 175.510 0.014 0.000 1.015 25 N CA 0.755 53.812 53.050 0.011 0.000 0.862 25 N CB 0.093 38.587 38.487 0.012 0.000 0.986 25 N HN 0.491 nan 8.380 nan 0.000 0.429 26 I N 2.050 122.630 120.570 0.017 0.000 2.423 26 I HA -0.203 3.967 4.170 0.000 0.000 0.254 26 I C 1.778 177.908 176.117 0.022 0.000 1.151 26 I CA 1.304 62.617 61.300 0.023 0.000 1.421 26 I CB -0.199 37.816 38.000 0.026 0.000 1.079 26 I HN 0.018 nan 8.210 nan 0.000 0.431 27 Q N 0.081 119.890 119.800 0.016 0.000 2.435 27 Q HA 0.078 4.418 4.340 0.000 0.000 0.207 27 Q C 2.137 178.141 176.000 0.006 0.000 0.956 27 Q CA 0.962 56.772 55.803 0.012 0.000 0.917 27 Q CB -0.544 28.199 28.738 0.007 0.000 0.997 27 Q HN 0.628 nan 8.270 nan 0.000 0.497 28 G N 0.627 109.431 108.800 0.007 0.000 2.471 28 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 28 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 28 G C 0.792 175.695 174.900 0.005 0.000 1.125 28 G CA -0.054 45.048 45.100 0.004 0.000 0.775 28 G HN 0.189 nan 8.290 nan 0.000 0.548 29 I N 3.406 123.984 120.570 0.013 0.000 2.293 29 I HA 0.127 4.297 4.170 0.000 0.000 0.299 29 I C 1.155 177.281 176.117 0.015 0.000 1.153 29 I CA -0.512 60.799 61.300 0.018 0.000 1.302 29 I CB -0.899 37.118 38.000 0.028 0.000 1.460 29 I HN 0.008 nan 8.210 nan 0.000 0.552 30 T N 1.990 116.542 114.554 -0.003 0.000 2.828 30 T HA 0.152 4.502 4.350 0.000 0.000 0.290 30 T C 1.288 175.956 174.700 -0.053 0.000 1.019 30 T CA -0.536 61.544 62.100 -0.033 0.000 1.031 30 T CB 1.719 70.561 68.868 -0.044 0.000 1.001 30 T HN 0.634 nan 8.240 nan 0.000 0.531 31 K N 0.979 121.277 120.400 -0.170 0.000 2.032 31 K HA -0.077 4.243 4.320 0.000 0.000 0.209 31 K C -0.841 175.659 176.600 -0.166 0.000 1.048 31 K CA 1.400 57.454 56.287 -0.388 0.000 0.927 31 K CB -1.279 30.805 32.500 -0.695 0.000 0.712 31 K HN 0.434 nan 8.250 nan 0.000 0.441 32 P HA -0.108 nan 4.420 nan 0.000 0.217 32 P C 0.832 178.131 177.300 -0.002 0.000 1.150 32 P CA 1.805 64.878 63.100 -0.045 0.000 0.832 32 P CB -0.014 31.659 31.700 -0.045 0.000 0.787 33 A N -0.941 121.879 122.820 0.000 0.000 1.929 33 A HA -0.125 4.195 4.320 0.000 0.000 0.216 33 A C 2.153 179.760 177.584 0.039 0.000 1.176 33 A CA 1.212 53.258 52.037 0.015 0.000 0.628 33 A CB -1.502 17.503 19.000 0.010 0.000 0.816 33 A HN 0.105 nan 8.150 nan 0.000 0.444 34 I N -1.078 119.538 120.570 0.076 0.000 2.252 34 I HA -0.206 3.964 4.170 0.000 0.000 0.245 34 I C 2.671 178.863 176.117 0.125 0.000 1.102 34 I CA 1.298 62.670 61.300 0.119 0.000 1.385 34 I CB -0.281 37.859 38.000 0.234 0.000 1.064 34 I HN 0.341 nan 8.210 nan 0.000 0.414 35 R N 1.209 121.808 120.500 0.164 0.000 2.083 35 R HA -0.183 4.157 4.340 0.000 0.000 0.237 35 R C 2.484 178.817 176.300 0.055 0.000 1.137 35 R CA 1.601 57.781 56.100 0.133 0.000 0.951 35 R CB -0.139 30.232 30.300 0.119 0.000 0.851 35 R HN 0.279 nan 8.270 nan 0.000 0.434 36 R N 0.243 120.764 120.500 0.036 0.000 2.091 36 R HA -0.149 4.191 4.340 0.000 0.000 0.238 36 R C 2.464 178.768 176.300 0.007 0.000 1.136 36 R CA 1.683 57.792 56.100 0.015 0.000 0.959 36 R CB -0.483 29.822 30.300 0.009 0.000 0.856 36 R HN 0.274 nan 8.270 nan 0.000 0.437 37 L N 0.149 121.378 121.223 0.009 0.000 2.012 37 L HA -0.214 4.126 4.340 0.000 0.000 0.210 37 L C 2.737 179.600 176.870 -0.011 0.000 1.073 37 L CA 1.453 56.289 54.840 -0.006 0.000 0.748 37 L CB -0.640 41.413 42.059 -0.011 0.000 0.891 37 L HN 0.257 nan 8.230 nan 0.000 0.431 38 A N -0.338 122.480 122.820 -0.003 0.000 1.908 38 A HA -0.191 4.129 4.320 0.000 0.000 0.218 38 A C 2.390 179.964 177.584 -0.017 0.000 1.181 38 A CA 1.353 53.382 52.037 -0.014 0.000 0.627 38 A CB -0.409 18.585 19.000 -0.009 0.000 0.818 38 A HN 0.259 nan 8.150 nan 0.000 0.445 39 R N -0.609 119.884 120.500 -0.011 0.000 2.081 39 R HA -0.114 4.226 4.340 0.000 0.000 0.235 39 R C 2.329 178.618 176.300 -0.019 0.000 1.131 39 R CA 1.614 57.703 56.100 -0.018 0.000 0.960 39 R CB -0.680 29.611 30.300 -0.014 0.000 0.856 39 R HN 0.690 nan 8.270 nan 0.000 0.436 40 R N 0.326 120.817 120.500 -0.015 0.000 2.120 40 R HA -0.071 4.269 4.340 0.000 0.000 0.234 40 R C 1.836 178.124 176.300 -0.019 0.000 1.123 40 R CA 1.542 57.633 56.100 -0.016 0.000 0.975 40 R CB -0.403 29.889 30.300 -0.014 0.000 0.866 40 R HN 0.263 nan 8.270 nan 0.000 0.446 41 G N -1.015 107.771 108.800 -0.022 0.000 2.956 41 G HA2 0.124 4.084 3.960 0.000 0.000 0.207 41 G HA3 0.124 4.084 3.960 0.000 0.000 0.207 41 G C 0.741 175.628 174.900 -0.023 0.000 1.162 41 G CA 0.298 45.383 45.100 -0.025 0.000 0.796 41 G HN 0.551 nan 8.290 nan 0.000 0.527 42 G N -1.200 107.586 108.800 -0.023 0.000 2.147 42 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 42 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 42 G C 0.150 175.032 174.900 -0.029 0.000 1.005 42 G CA 0.112 45.198 45.100 -0.024 0.000 0.713 42 G HN 0.684 nan 8.290 nan 0.000 0.515 43 V N 0.568 120.462 119.914 -0.033 0.000 2.406 43 V HA 0.381 4.501 4.120 0.000 0.000 0.272 43 V C 1.494 177.544 176.094 -0.073 0.000 1.043 43 V CA 0.644 62.921 62.300 -0.038 0.000 0.915 43 V CB 1.565 33.370 31.823 -0.030 0.000 0.988 43 V HN 0.402 nan 8.190 nan 0.000 0.466 44 K N 3.050 123.382 120.400 -0.114 0.000 2.166 44 K HA 0.105 4.425 4.320 0.000 0.000 0.201 44 K C 0.274 176.583 176.600 -0.485 0.000 1.052 44 K CA 0.567 56.678 56.287 -0.293 0.000 0.969 44 K CB 0.285 32.572 32.500 -0.354 0.000 0.761 44 K HN 0.752 nan 8.250 nan 0.000 0.459 45 H N -0.143 118.926 119.070 -0.002 0.000 2.589 45 H HA 0.350 4.906 4.556 0.000 0.000 0.351 45 H C -0.968 174.352 175.328 -0.013 0.000 1.074 45 H CA -0.665 55.382 56.048 -0.001 0.000 1.203 45 H CB 1.604 31.364 29.762 -0.003 0.000 1.558 45 H HN 0.001 nan 8.280 nan 0.000 0.522 46 I N 1.840 122.467 120.570 0.096 0.000 2.447 46 I HA 0.089 4.259 4.170 0.000 0.000 0.287 46 I C 0.529 176.643 176.117 -0.006 0.000 1.023 46 I CA -0.619 60.686 61.300 0.008 0.000 1.083 46 I CB 1.957 39.945 38.000 -0.020 0.000 1.245 46 I HN 0.400 nan 8.210 nan 0.000 0.434 47 S N 3.894 119.559 115.700 -0.058 0.000 2.564 47 S HA 0.202 4.672 4.470 0.000 0.000 0.278 47 S C 1.469 176.012 174.600 -0.095 0.000 1.333 47 S CA 0.154 58.325 58.200 -0.048 0.000 1.048 47 S CB 1.363 64.531 63.200 -0.053 0.000 0.900 47 S HN 0.856 nan 8.310 nan 0.000 0.505 48 G N 3.337 112.149 108.800 0.021 0.000 2.462 48 G HA2 -0.118 3.842 3.960 0.000 0.000 0.220 48 G HA3 -0.118 3.842 3.960 0.000 0.000 0.220 48 G C 1.127 176.060 174.900 0.055 0.000 1.121 48 G CA 0.776 45.948 45.100 0.120 0.000 0.758 48 G HN 0.749 nan 8.290 nan 0.000 0.559 49 L N 0.583 121.791 121.223 -0.024 0.000 2.478 49 L HA 0.108 4.448 4.340 0.000 0.000 0.223 49 L C 2.398 179.206 176.870 -0.103 0.000 1.140 49 L CA -0.257 54.567 54.840 -0.027 0.000 0.842 49 L CB -0.172 41.874 42.059 -0.021 0.000 0.953 49 L HN 0.099 nan 8.230 nan 0.000 0.452 50 I N -0.616 119.798 120.570 -0.260 0.000 2.361 50 I HA -0.277 3.893 4.170 0.000 0.000 0.251 50 I C 2.439 178.337 176.117 -0.366 0.000 1.133 50 I CA 1.716 62.807 61.300 -0.349 0.000 1.413 50 I CB -0.784 36.922 38.000 -0.489 0.000 1.073 50 I HN 0.243 nan 8.210 nan 0.000 0.424 51 Y N 1.214 121.515 120.300 0.002 0.000 2.145 51 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 51 Y C 2.647 178.548 175.900 0.002 0.000 1.145 51 Y CA 0.991 59.092 58.100 0.001 0.000 1.148 51 Y CB -0.719 37.742 38.460 0.001 0.000 0.981 51 Y HN 0.137 nan 8.280 nan 0.000 0.507 52 E N 0.116 120.386 120.200 0.117 0.000 2.152 52 E HA -0.184 4.166 4.350 0.000 0.000 0.192 52 E C 2.074 178.693 176.600 0.032 0.000 0.983 52 E CA 1.021 57.465 56.400 0.072 0.000 0.818 52 E CB -0.097 29.639 29.700 0.059 0.000 0.758 52 E HN 0.467 nan 8.360 nan 0.000 0.467 53 E N 0.311 120.511 120.200 0.001 0.000 2.077 53 E HA -0.108 4.242 4.350 0.000 0.000 0.193 53 E C 1.893 178.488 176.600 -0.008 0.000 0.989 53 E CA 1.633 58.026 56.400 -0.012 0.000 0.800 53 E CB -0.149 29.529 29.700 -0.037 0.000 0.746 53 E HN 0.075 nan 8.360 nan 0.000 0.452 54 T N 0.290 114.835 114.554 -0.015 0.000 2.777 54 T HA -0.088 4.262 4.350 0.000 0.000 0.266 54 T C 1.788 176.498 174.700 0.017 0.000 1.040 54 T CA 1.295 63.390 62.100 -0.008 0.000 1.141 54 T CB -0.181 68.682 68.868 -0.009 0.000 0.868 54 T HN 0.172 nan 8.240 nan 0.000 0.444 55 R N 0.538 121.060 120.500 0.037 0.000 2.081 55 R HA -0.030 4.310 4.340 0.000 0.000 0.235 55 R C 2.903 179.226 176.300 0.038 0.000 1.131 55 R CA 1.325 57.451 56.100 0.042 0.000 0.960 55 R CB -0.744 29.586 30.300 0.051 0.000 0.856 55 R HN 0.434 nan 8.270 nan 0.000 0.436 56 G N 0.443 109.263 108.800 0.032 0.000 2.422 56 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 56 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 56 G C 1.455 176.378 174.900 0.039 0.000 1.146 56 G CA 0.665 45.784 45.100 0.032 0.000 0.769 56 G HN 0.133 nan 8.290 nan 0.000 0.547 57 V N 0.568 120.502 119.914 0.034 0.000 2.379 57 V HA -0.075 4.045 4.120 0.000 0.000 0.245 57 V C 2.622 178.762 176.094 0.077 0.000 1.044 57 V CA 1.428 63.755 62.300 0.045 0.000 1.036 57 V CB -0.317 31.516 31.823 0.017 0.000 0.664 57 V HN 0.350 nan 8.190 nan 0.000 0.453 58 L N 0.508 121.765 121.223 0.056 0.000 2.083 58 L HA -0.146 4.194 4.340 0.000 0.000 0.209 58 L C 2.332 179.281 176.870 0.131 0.000 1.083 58 L CA 2.097 56.986 54.840 0.081 0.000 0.752 58 L CB -0.820 41.264 42.059 0.042 0.000 0.899 58 L HN 0.272 nan 8.230 nan 0.000 0.433 59 K N -1.217 119.236 120.400 0.088 0.000 2.025 59 K HA -0.120 4.200 4.320 0.000 0.000 0.207 59 K C 1.931 178.578 176.600 0.078 0.000 1.049 59 K CA 1.702 58.033 56.287 0.074 0.000 0.933 59 K CB -0.139 32.390 32.500 0.049 0.000 0.714 59 K HN 0.242 nan 8.250 nan 0.000 0.438 60 V N 1.152 121.114 119.914 0.081 0.000 2.287 60 V HA -0.249 3.871 4.120 0.000 0.000 0.248 60 V C 2.057 178.203 176.094 0.087 0.000 1.053 60 V CA 2.034 64.375 62.300 0.068 0.000 1.027 60 V CB -0.597 31.266 31.823 0.068 0.000 0.646 60 V HN 0.355 nan 8.190 nan 0.000 0.447 61 F N 0.252 120.203 119.950 0.002 0.000 2.095 61 F HA -0.220 4.307 4.527 0.000 0.000 0.298 61 F C 2.068 177.869 175.800 0.001 0.000 1.104 61 F CA 1.864 59.865 58.000 0.001 0.000 1.232 61 F CB -0.232 38.767 39.000 -0.001 0.000 0.987 61 F HN 0.027 nan 8.300 nan 0.000 0.475 62 L N -0.089 121.214 121.223 0.133 0.000 2.093 62 L HA -0.183 4.157 4.340 0.000 0.000 0.208 62 L C 2.366 179.204 176.870 -0.053 0.000 1.085 62 L CA 1.541 56.397 54.840 0.027 0.000 0.755 62 L CB -0.770 41.348 42.059 0.100 0.000 0.904 62 L HN 0.170 nan 8.230 nan 0.000 0.435 63 E N 0.046 120.232 120.200 -0.024 0.000 2.085 63 E HA -0.216 4.134 4.350 0.000 0.000 0.194 63 E C 1.928 178.486 176.600 -0.070 0.000 0.994 63 E CA 1.259 57.640 56.400 -0.032 0.000 0.801 63 E CB -0.115 29.578 29.700 -0.012 0.000 0.743 63 E HN 0.459 nan 8.360 nan 0.000 0.453 64 N N 0.351 118.984 118.700 -0.111 0.000 2.084 64 N HA -0.125 4.615 4.740 0.000 0.000 0.190 64 N C 1.985 177.398 175.510 -0.162 0.000 1.030 64 N CA 1.045 54.015 53.050 -0.134 0.000 0.849 64 N CB -0.409 37.981 38.487 -0.161 0.000 1.012 64 N HN 0.017 nan 8.380 nan 0.000 0.423 65 V N 1.719 121.475 119.914 -0.263 0.000 2.307 65 V HA -0.119 4.001 4.120 0.000 0.000 0.245 65 V C 2.295 178.331 176.094 -0.097 0.000 1.045 65 V CA 1.104 63.272 62.300 -0.219 0.000 1.024 65 V CB -0.413 31.196 31.823 -0.357 0.000 0.651 65 V HN 0.210 nan 8.190 nan 0.000 0.449 66 I N -0.146 120.374 120.570 -0.083 0.000 2.226 66 I HA -0.248 3.922 4.170 0.000 0.000 0.245 66 I C 2.764 178.870 176.117 -0.019 0.000 1.100 66 I CA 1.677 62.957 61.300 -0.033 0.000 1.374 66 I CB -0.459 37.526 38.000 -0.024 0.000 1.057 66 I HN 0.242 nan 8.210 nan 0.000 0.413 67 R N 1.107 121.587 120.500 -0.034 0.000 2.096 67 R HA -0.237 4.103 4.340 0.000 0.000 0.240 67 R C 1.816 178.098 176.300 -0.030 0.000 1.139 67 R CA 2.354 58.436 56.100 -0.031 0.000 0.952 67 R CB -0.195 30.080 30.300 -0.041 0.000 0.854 67 R HN 0.282 nan 8.270 nan 0.000 0.436 68 D N -0.031 120.354 120.400 -0.026 0.000 2.117 68 D HA -0.070 4.570 4.640 0.000 0.000 0.198 68 D C 1.770 178.126 176.300 0.094 0.000 0.982 68 D CA 1.508 55.499 54.000 -0.015 0.000 0.828 68 D CB -0.322 40.495 40.800 0.028 0.000 0.967 68 D HN 0.394 nan 8.370 nan 0.000 0.464 69 A N 0.501 123.406 122.820 0.141 0.000 1.883 69 A HA -0.169 4.151 4.320 0.000 0.000 0.217 69 A C 2.471 180.156 177.584 0.167 0.000 1.186 69 A CA 1.463 53.626 52.037 0.210 0.000 0.624 69 A CB -0.896 18.158 19.000 0.091 0.000 0.822 69 A HN 0.155 nan 8.150 nan 0.000 0.444 70 V N -0.179 119.781 119.914 0.077 0.000 2.490 70 V HA -0.215 3.905 4.120 0.000 0.000 0.250 70 V C 2.682 178.805 176.094 0.048 0.000 1.061 70 V CA 2.367 64.701 62.300 0.056 0.000 1.064 70 V CB -1.148 30.689 31.823 0.024 0.000 0.670 70 V HN 0.630 nan 8.190 nan 0.000 0.461 71 T N -1.085 113.468 114.554 -0.002 0.000 2.821 71 T HA -0.180 4.170 4.350 0.000 0.000 0.267 71 T C 1.705 176.375 174.700 -0.049 0.000 1.046 71 T CA 1.640 63.699 62.100 -0.069 0.000 1.139 71 T CB -0.321 68.441 68.868 -0.177 0.000 0.871 71 T HN 0.528 nan 8.240 nan 0.000 0.454 72 Y N 1.402 121.738 120.300 0.061 0.000 2.263 72 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 72 Y C 3.005 178.976 175.900 0.119 0.000 1.130 72 Y CA 0.970 59.124 58.100 0.091 0.000 1.179 72 Y CB -0.684 37.844 38.460 0.114 0.000 0.998 72 Y HN 0.143 nan 8.280 nan 0.000 0.532 73 T N -0.068 114.628 114.554 0.237 0.000 2.622 73 T HA -0.223 4.127 4.350 0.000 0.000 0.266 73 T C 1.629 176.398 174.700 0.116 0.000 1.047 73 T CA 1.829 64.020 62.100 0.151 0.000 1.159 73 T CB -0.316 68.611 68.868 0.100 0.000 0.863 73 T HN 0.404 nan 8.240 nan 0.000 0.422 74 E N -0.159 120.096 120.200 0.090 0.000 2.085 74 E HA -0.210 4.140 4.350 0.000 0.000 0.194 74 E C 2.121 178.757 176.600 0.059 0.000 0.994 74 E CA 1.302 57.736 56.400 0.056 0.000 0.801 74 E CB -0.226 29.495 29.700 0.035 0.000 0.743 74 E HN 0.610 nan 8.360 nan 0.000 0.453 75 H N 0.214 119.301 119.070 0.027 0.000 2.387 75 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 75 H C 1.648 177.003 175.328 0.045 0.000 1.090 75 H CA 1.591 57.654 56.048 0.026 0.000 1.332 75 H CB 0.058 29.835 29.762 0.024 0.000 1.386 75 H HN 0.130 nan 8.280 nan 0.000 0.516 76 A N 0.163 123.064 122.820 0.135 0.000 2.238 76 A HA 0.082 4.402 4.320 0.000 0.000 0.208 76 A C 0.609 178.203 177.584 0.017 0.000 1.177 76 A CA 0.482 52.572 52.037 0.087 0.000 0.804 76 A CB -0.263 18.822 19.000 0.141 0.000 0.823 76 A HN 0.564 nan 8.150 nan 0.000 0.482 77 K N -0.845 119.551 120.400 -0.007 0.000 3.125 77 K HA -0.174 4.146 4.320 0.000 0.000 0.268 77 K C -0.208 176.398 176.600 0.010 0.000 1.078 77 K CA 0.838 57.117 56.287 -0.013 0.000 0.775 77 K CB -1.314 31.166 32.500 -0.034 0.000 1.253 77 K HN 0.647 nan 8.250 nan 0.000 0.486 78 R N 0.145 120.662 120.500 0.028 0.000 2.856 78 R HA 0.381 4.721 4.340 0.000 0.000 0.258 78 R C 0.653 176.969 176.300 0.026 0.000 1.066 78 R CA -0.907 55.211 56.100 0.030 0.000 1.045 78 R CB 0.856 31.182 30.300 0.043 0.000 1.178 78 R HN 0.023 nan 8.270 nan 0.000 0.499 79 K N 0.137 120.550 120.400 0.022 0.000 2.413 79 K HA 0.177 4.497 4.320 0.000 0.000 0.204 79 K C -0.582 176.030 176.600 0.021 0.000 1.041 79 K CA 0.233 56.532 56.287 0.019 0.000 1.082 79 K CB 1.438 33.946 32.500 0.013 0.000 0.871 79 K HN 0.431 nan 8.250 nan 0.000 0.535 80 T N 1.413 115.982 114.554 0.025 0.000 2.815 80 T HA 0.227 4.577 4.350 0.000 0.000 0.289 80 T C -0.183 174.535 174.700 0.030 0.000 1.000 80 T CA -0.538 61.577 62.100 0.024 0.000 0.958 80 T CB 2.235 71.115 68.868 0.021 0.000 0.944 80 T HN -0.236 nan 8.240 nan 0.000 0.442 81 V N 5.131 125.061 119.914 0.026 0.000 2.479 81 V HA 0.252 4.372 4.120 0.000 0.000 0.281 81 V C 1.255 177.357 176.094 0.014 0.000 1.031 81 V CA -0.237 62.079 62.300 0.028 0.000 1.038 81 V CB 0.090 31.925 31.823 0.019 0.000 0.981 81 V HN 1.080 nan 8.190 nan 0.000 0.478 82 T N 2.539 117.102 114.554 0.014 0.000 2.912 82 T HA 0.614 4.964 4.350 0.000 0.000 0.280 82 T C 1.305 175.980 174.700 -0.042 0.000 0.989 82 T CA -0.100 61.996 62.100 -0.006 0.000 0.995 82 T CB 1.801 70.668 68.868 -0.001 0.000 1.077 82 T HN 0.632 nan 8.240 nan 0.000 0.531 83 A N 1.239 124.031 122.820 -0.046 0.000 1.883 83 A HA -0.043 4.277 4.320 0.000 0.000 0.217 83 A C 2.376 179.874 177.584 -0.145 0.000 1.186 83 A CA 1.446 53.438 52.037 -0.074 0.000 0.624 83 A CB -0.932 18.080 19.000 0.020 0.000 0.822 83 A HN 0.770 nan 8.150 nan 0.000 0.444 84 M N 0.202 119.691 119.600 -0.186 0.000 2.149 84 M HA -0.139 4.341 4.480 0.000 0.000 0.261 84 M C 1.486 177.479 176.300 -0.512 0.000 1.064 84 M CA 1.387 56.420 55.300 -0.444 0.000 1.102 84 M CB -1.571 30.779 32.600 -0.418 0.000 1.369 84 M HN 0.391 nan 8.290 nan 0.000 0.408 85 D N 0.036 120.324 120.400 -0.187 0.000 2.104 85 D HA -0.121 4.519 4.640 0.000 0.000 0.194 85 D C 2.250 178.511 176.300 -0.065 0.000 0.994 85 D CA 1.220 55.193 54.000 -0.045 0.000 0.830 85 D CB -0.330 40.518 40.800 0.080 0.000 0.959 85 D HN 0.191 nan 8.370 nan 0.000 0.452 86 V N 0.913 120.772 119.914 -0.092 0.000 2.343 86 V HA -0.198 3.922 4.120 0.000 0.000 0.247 86 V C 2.723 178.757 176.094 -0.100 0.000 1.051 86 V CA 0.980 63.231 62.300 -0.082 0.000 1.036 86 V CB -0.478 31.274 31.823 -0.120 0.000 0.654 86 V HN 0.046 nan 8.190 nan 0.000 0.451 87 V N -0.965 118.842 119.914 -0.178 0.000 2.332 87 V HA -0.311 3.809 4.120 0.000 0.000 0.248 87 V C 2.135 178.168 176.094 -0.100 0.000 1.055 87 V CA 2.209 64.418 62.300 -0.152 0.000 1.038 87 V CB -0.807 30.879 31.823 -0.228 0.000 0.651 87 V HN 0.568 nan 8.190 nan 0.000 0.450 88 Y N -0.004 120.206 120.300 -0.151 0.000 2.200 88 Y HA -0.145 4.405 4.550 0.001 0.000 0.290 88 Y C 2.571 178.420 175.900 -0.085 0.000 1.137 88 Y CA 0.719 58.667 58.100 -0.253 0.000 1.163 88 Y CB -0.362 37.645 38.460 -0.754 0.000 0.988 88 Y HN 0.242 nan 8.280 nan 0.000 0.518 89 A N 0.454 123.366 122.820 0.152 0.000 1.877 89 A HA -0.174 4.146 4.320 0.000 0.000 0.216 89 A C 2.160 179.797 177.584 0.088 0.000 1.186 89 A CA 1.419 53.581 52.037 0.208 0.000 0.620 89 A CB -1.082 18.006 19.000 0.147 0.000 0.822 89 A HN 0.461 nan 8.150 nan 0.000 0.443 90 L N -0.703 120.543 121.223 0.038 0.000 2.042 90 L HA -0.235 4.105 4.340 0.000 0.000 0.210 90 L C 2.634 179.537 176.870 0.054 0.000 1.076 90 L CA 2.023 56.877 54.840 0.023 0.000 0.749 90 L CB -0.390 41.684 42.059 0.026 0.000 0.893 90 L HN 0.495 nan 8.230 nan 0.000 0.432 91 K N 0.195 120.644 120.400 0.081 0.000 2.026 91 K HA -0.184 4.136 4.320 0.000 0.000 0.208 91 K C 2.295 178.944 176.600 0.082 0.000 1.048 91 K CA 1.284 57.626 56.287 0.092 0.000 0.929 91 K CB -0.027 32.549 32.500 0.127 0.000 0.713 91 K HN 0.113 nan 8.250 nan 0.000 0.439 92 R N 0.032 120.592 120.500 0.099 0.000 2.105 92 R HA -0.095 4.245 4.340 0.000 0.000 0.239 92 R C 1.797 178.125 176.300 0.047 0.000 1.135 92 R CA 1.314 57.464 56.100 0.083 0.000 0.967 92 R CB -0.063 30.307 30.300 0.116 0.000 0.861 92 R HN 0.356 nan 8.270 nan 0.000 0.442 93 Q N -0.433 119.386 119.800 0.033 0.000 2.373 93 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 93 Q C 0.693 176.710 176.000 0.028 0.000 0.942 93 Q CA 0.652 56.460 55.803 0.008 0.000 0.953 93 Q CB 0.874 29.587 28.738 -0.041 0.000 1.022 93 Q HN 0.547 nan 8.270 nan 0.000 0.502 94 G N 2.264 111.087 108.800 0.038 0.000 2.221 94 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 94 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 94 G C 0.240 175.168 174.900 0.047 0.000 1.041 94 G CA 0.056 45.179 45.100 0.040 0.000 0.807 94 G HN 0.183 nan 8.290 nan 0.000 0.502 95 R N 0.534 121.068 120.500 0.056 0.000 2.903 95 R HA 0.203 4.543 4.340 0.000 0.000 0.363 95 R C 0.531 176.863 176.300 0.053 0.000 1.161 95 R CA -0.115 56.028 56.100 0.072 0.000 1.109 95 R CB -0.329 30.053 30.300 0.137 0.000 1.399 95 R HN 0.296 nan 8.270 nan 0.000 0.587 96 T N 2.092 116.665 114.554 0.033 0.000 2.819 96 T HA -0.062 4.288 4.350 0.000 0.000 0.282 96 T C 0.255 174.961 174.700 0.009 0.000 1.013 96 T CA 0.616 62.738 62.100 0.037 0.000 1.159 96 T CB 0.263 69.146 68.868 0.026 0.000 1.007 96 T HN 0.167 nan 8.240 nan 0.000 0.514 97 L N 5.078 126.356 121.223 0.091 0.000 2.341 97 L HA 0.558 4.898 4.340 0.000 0.000 0.278 97 L C -1.401 175.654 176.870 0.308 0.000 1.005 97 L CA -0.776 54.143 54.840 0.132 0.000 0.818 97 L CB 0.972 43.115 42.059 0.140 0.000 1.259 97 L HN 0.435 nan 8.230 nan 0.000 0.418 98 Y N 3.829 124.192 120.300 0.106 0.000 2.334 98 Y HA 0.655 5.205 4.550 -0.000 0.000 0.328 98 Y C 1.219 177.154 175.900 0.058 0.000 1.130 98 Y CA -0.921 57.219 58.100 0.067 0.000 1.163 98 Y CB 1.857 40.334 38.460 0.028 0.000 1.207 98 Y HN 0.778 nan 8.280 nan 0.000 0.471 99 G N 1.236 110.097 108.800 0.101 0.000 2.296 99 G HA2 -0.228 3.732 3.960 0.000 0.000 0.188 99 G HA3 -0.228 3.732 3.960 0.000 0.000 0.188 99 G C 0.016 174.574 174.900 -0.570 0.000 1.000 99 G CA -0.309 44.653 45.100 -0.229 0.000 0.672 99 G HN 0.467 nan 8.290 nan 0.000 0.483 100 F N 1.387 121.338 119.950 0.001 0.000 2.791 100 F HA 0.566 5.093 4.527 -0.000 0.000 0.316 100 F C 1.209 176.971 175.800 -0.063 0.000 1.134 100 F CA 0.444 58.427 58.000 -0.029 0.000 1.222 100 F CB 1.396 40.378 39.000 -0.029 0.000 1.034 100 F HN 0.827 nan 8.300 nan 0.000 0.516 101 G N -0.421 108.404 108.800 0.042 0.000 2.331 101 G HA2 0.336 4.296 3.960 0.000 0.000 0.402 101 G HA3 0.336 4.296 3.960 0.000 0.000 0.402 101 G C 0.177 175.062 174.900 -0.026 0.000 1.275 101 G CA -0.532 44.558 45.100 -0.016 0.000 1.003 101 G HN 0.603 nan 8.290 nan 0.000 0.500 102 G N 0.000 108.776 108.800 -0.039 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925