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 1p3g_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KEISGLIYEE 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 0.010 0.000 2.045 24 D CA 0.000 54.005 54.000 0.008 0.000 0.868 24 D CB 0.000 40.806 40.800 0.010 0.000 0.688 25 N N 0.538 119.245 118.700 0.011 0.000 2.207 25 N HA -0.067 4.673 4.740 0.000 0.000 0.182 25 N C 1.726 177.245 175.510 0.016 0.000 1.020 25 N CA 0.527 53.585 53.050 0.013 0.000 0.858 25 N CB 0.104 38.599 38.487 0.013 0.000 0.991 25 N HN 0.425 nan 8.380 nan 0.000 0.427 26 I N 2.114 122.696 120.570 0.019 0.000 2.361 26 I HA -0.186 3.984 4.170 0.000 0.000 0.251 26 I C 1.687 177.819 176.117 0.024 0.000 1.133 26 I CA 1.310 62.624 61.300 0.024 0.000 1.413 26 I CB -0.209 37.806 38.000 0.026 0.000 1.073 26 I HN 0.024 nan 8.210 nan 0.000 0.424 27 Q N 0.151 119.963 119.800 0.019 0.000 2.488 27 Q HA 0.065 4.405 4.340 0.000 0.000 0.211 27 Q C 2.086 178.093 176.000 0.012 0.000 0.967 27 Q CA 0.958 56.771 55.803 0.016 0.000 0.926 27 Q CB -0.496 28.248 28.738 0.011 0.000 0.992 27 Q HN 0.637 nan 8.270 nan 0.000 0.506 28 G N 0.265 109.073 108.800 0.013 0.000 2.534 28 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 28 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 28 G C 0.773 175.681 174.900 0.013 0.000 1.128 28 G CA -0.127 44.979 45.100 0.010 0.000 0.784 28 G HN 0.178 nan 8.290 nan 0.000 0.542 29 I N 3.477 124.059 120.570 0.020 0.000 2.260 29 I HA 0.122 4.292 4.170 0.000 0.000 0.297 29 I C 1.066 177.200 176.117 0.028 0.000 1.143 29 I CA -0.408 60.907 61.300 0.026 0.000 1.271 29 I CB -0.784 37.235 38.000 0.032 0.000 1.461 29 I HN 0.005 nan 8.210 nan 0.000 0.530 30 T N 1.944 116.507 114.554 0.016 0.000 2.860 30 T HA 0.133 4.483 4.350 0.000 0.000 0.299 30 T C 1.311 176.010 174.700 -0.000 0.000 1.045 30 T CA -0.532 61.566 62.100 -0.003 0.000 1.071 30 T CB 1.723 70.580 68.868 -0.019 0.000 0.985 30 T HN 0.653 nan 8.240 nan 0.000 0.537 31 K N 1.628 121.979 120.400 -0.082 0.000 2.034 31 K HA -0.124 4.196 4.320 0.000 0.000 0.214 31 K C -0.861 175.703 176.600 -0.060 0.000 1.051 31 K CA 1.756 57.917 56.287 -0.210 0.000 0.931 31 K CB -1.383 30.800 32.500 -0.528 0.000 0.715 31 K HN 0.457 nan 8.250 nan 0.000 0.446 32 P HA -0.143 nan 4.420 nan 0.000 0.218 32 P C 0.792 178.107 177.300 0.025 0.000 1.148 32 P CA 1.925 65.018 63.100 -0.012 0.000 0.822 32 P CB -0.030 31.655 31.700 -0.024 0.000 0.784 33 A N -0.879 121.957 122.820 0.027 0.000 1.898 33 A HA -0.106 4.214 4.320 0.000 0.000 0.214 33 A C 2.158 179.774 177.584 0.054 0.000 1.183 33 A CA 1.116 53.173 52.037 0.033 0.000 0.622 33 A CB -1.447 17.568 19.000 0.025 0.000 0.824 33 A HN 0.087 nan 8.150 nan 0.000 0.444 34 I N -0.718 119.909 120.570 0.095 0.000 2.226 34 I HA -0.250 3.920 4.170 0.000 0.000 0.245 34 I C 2.682 178.870 176.117 0.118 0.000 1.100 34 I CA 1.679 63.048 61.300 0.116 0.000 1.374 34 I CB -0.333 37.797 38.000 0.216 0.000 1.057 34 I HN 0.382 nan 8.210 nan 0.000 0.413 35 R N 1.284 121.893 120.500 0.183 0.000 2.081 35 R HA -0.160 4.180 4.340 0.000 0.000 0.235 35 R C 2.469 178.809 176.300 0.067 0.000 1.131 35 R CA 1.400 57.590 56.100 0.151 0.000 0.960 35 R CB -0.130 30.270 30.300 0.166 0.000 0.856 35 R HN 0.256 nan 8.270 nan 0.000 0.436 36 R N 0.261 120.791 120.500 0.050 0.000 2.081 36 R HA -0.108 4.232 4.340 0.000 0.000 0.235 36 R C 2.413 178.722 176.300 0.015 0.000 1.131 36 R CA 1.620 57.736 56.100 0.027 0.000 0.960 36 R CB -0.359 29.953 30.300 0.020 0.000 0.856 36 R HN 0.281 nan 8.270 nan 0.000 0.436 37 L N 0.004 121.234 121.223 0.013 0.000 1.970 37 L HA -0.197 4.143 4.340 0.000 0.000 0.212 37 L C 2.735 179.598 176.870 -0.011 0.000 1.071 37 L CA 1.425 56.262 54.840 -0.005 0.000 0.751 37 L CB -0.763 41.287 42.059 -0.014 0.000 0.889 37 L HN 0.237 nan 8.230 nan 0.000 0.432 38 A N -0.146 122.668 122.820 -0.010 0.000 1.927 38 A HA -0.261 4.059 4.320 0.000 0.000 0.220 38 A C 2.381 179.958 177.584 -0.012 0.000 1.185 38 A CA 1.773 53.798 52.037 -0.020 0.000 0.639 38 A CB -0.518 18.468 19.000 -0.023 0.000 0.820 38 A HN 0.290 nan 8.150 nan 0.000 0.451 39 R N -0.780 119.720 120.500 0.000 0.000 2.080 39 R HA -0.129 4.212 4.340 0.000 0.000 0.236 39 R C 2.320 178.618 176.300 -0.004 0.000 1.137 39 R CA 1.759 57.860 56.100 0.001 0.000 0.943 39 R CB -0.887 29.418 30.300 0.009 0.000 0.846 39 R HN 0.701 nan 8.270 nan 0.000 0.431 40 R N 0.186 120.683 120.500 -0.005 0.000 2.159 40 R HA -0.091 4.249 4.340 0.000 0.000 0.237 40 R C 1.844 178.136 176.300 -0.013 0.000 1.131 40 R CA 1.544 57.639 56.100 -0.008 0.000 0.982 40 R CB -0.409 29.886 30.300 -0.008 0.000 0.868 40 R HN 0.326 nan 8.270 nan 0.000 0.453 41 G N -1.338 107.452 108.800 -0.017 0.000 2.920 41 G HA2 0.123 4.083 3.960 0.000 0.000 0.208 41 G HA3 0.123 4.083 3.960 0.000 0.000 0.208 41 G C 0.764 175.652 174.900 -0.019 0.000 1.159 41 G CA 0.344 45.431 45.100 -0.022 0.000 0.784 41 G HN 0.520 nan 8.290 nan 0.000 0.535 42 G N -1.197 107.594 108.800 -0.014 0.000 2.132 42 G HA2 -0.217 3.743 3.960 0.000 0.000 0.234 42 G HA3 -0.217 3.743 3.960 0.000 0.000 0.234 42 G C 0.102 174.994 174.900 -0.012 0.000 0.989 42 G CA 0.028 45.121 45.100 -0.012 0.000 0.676 42 G HN 0.662 nan 8.290 nan 0.000 0.522 43 V N 0.714 120.620 119.914 -0.014 0.000 2.432 43 V HA 0.426 4.546 4.120 0.000 0.000 0.275 43 V C 1.467 177.557 176.094 -0.007 0.000 1.043 43 V CA 0.698 62.989 62.300 -0.015 0.000 0.925 43 V CB 1.599 33.407 31.823 -0.025 0.000 0.985 43 V HN 0.406 nan 8.190 nan 0.000 0.466 44 K N 3.355 123.751 120.400 -0.006 0.000 2.202 44 K HA 0.186 4.506 4.320 0.000 0.000 0.201 44 K C 0.628 177.231 176.600 0.004 0.000 1.051 44 K CA 0.530 56.817 56.287 -0.000 0.000 0.977 44 K CB 0.485 32.984 32.500 -0.001 0.000 0.792 44 K HN 0.746 nan 8.250 nan 0.000 0.469 45 E N 0.664 120.864 120.200 -0.001 0.000 2.256 45 E HA 0.335 4.685 4.350 0.000 0.000 0.268 45 E C -1.498 175.098 176.600 -0.007 0.000 0.877 45 E CA -0.541 55.861 56.400 0.004 0.000 0.757 45 E CB 1.574 31.276 29.700 0.003 0.000 1.183 45 E HN 0.133 nan 8.360 nan 0.000 0.418 46 I N 3.144 123.717 120.570 0.005 0.000 2.382 46 I HA 0.191 4.361 4.170 0.000 0.000 0.286 46 I C 0.165 176.275 176.117 -0.012 0.000 1.002 46 I CA -0.713 60.571 61.300 -0.027 0.000 1.135 46 I CB 1.796 39.779 38.000 -0.028 0.000 1.288 46 I HN 0.390 nan 8.210 nan 0.000 0.448 47 S N 4.106 119.776 115.700 -0.050 0.000 2.560 47 S HA 0.109 4.579 4.470 0.000 0.000 0.284 47 S C 1.533 176.129 174.600 -0.008 0.000 1.327 47 S CA 0.261 58.448 58.200 -0.022 0.000 1.055 47 S CB 1.253 64.430 63.200 -0.037 0.000 0.868 47 S HN 0.847 nan 8.310 nan 0.000 0.506 48 G N 3.357 112.205 108.800 0.081 0.000 2.450 48 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 48 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 48 G C 1.144 176.137 174.900 0.155 0.000 1.130 48 G CA 0.843 46.055 45.100 0.187 0.000 0.760 48 G HN 0.743 nan 8.290 nan 0.000 0.557 49 L N 0.564 121.809 121.223 0.037 0.000 2.478 49 L HA 0.112 4.452 4.340 0.000 0.000 0.223 49 L C 2.460 179.295 176.870 -0.059 0.000 1.140 49 L CA -0.312 54.537 54.840 0.015 0.000 0.842 49 L CB -0.199 41.861 42.059 0.002 0.000 0.953 49 L HN 0.080 nan 8.230 nan 0.000 0.452 50 I N -0.342 120.106 120.570 -0.203 0.000 2.208 50 I HA -0.307 3.863 4.170 0.000 0.000 0.245 50 I C 2.553 178.475 176.117 -0.325 0.000 1.097 50 I CA 1.877 62.987 61.300 -0.316 0.000 1.363 50 I CB -0.929 36.782 38.000 -0.481 0.000 1.051 50 I HN 0.215 nan 8.210 nan 0.000 0.413 51 Y N 1.384 121.681 120.300 -0.005 0.000 2.053 51 Y HA -0.255 4.295 4.550 0.000 0.000 0.277 51 Y C 2.713 178.611 175.900 -0.003 0.000 1.159 51 Y CA 1.445 59.542 58.100 -0.005 0.000 1.125 51 Y CB -1.003 37.455 38.460 -0.004 0.000 0.969 51 Y HN 0.158 nan 8.280 nan 0.000 0.492 52 E N 0.213 120.488 120.200 0.126 0.000 2.058 52 E HA -0.244 4.106 4.350 0.000 0.000 0.194 52 E C 2.188 178.806 176.600 0.029 0.000 0.997 52 E CA 1.453 57.895 56.400 0.071 0.000 0.801 52 E CB -0.400 29.334 29.700 0.057 0.000 0.746 52 E HN 0.468 nan 8.360 nan 0.000 0.450 53 E N 0.231 120.431 120.200 -0.001 0.000 2.097 53 E HA -0.159 4.192 4.350 0.000 0.000 0.196 53 E C 1.971 178.561 176.600 -0.017 0.000 1.000 53 E CA 2.027 58.417 56.400 -0.017 0.000 0.804 53 E CB -0.289 29.386 29.700 -0.041 0.000 0.740 53 E HN 0.149 nan 8.360 nan 0.000 0.454 54 T N 0.241 114.777 114.554 -0.030 0.000 2.746 54 T HA -0.099 4.251 4.350 0.000 0.000 0.267 54 T C 1.804 176.505 174.700 0.003 0.000 1.039 54 T CA 1.378 63.462 62.100 -0.026 0.000 1.142 54 T CB -0.202 68.641 68.868 -0.040 0.000 0.866 54 T HN 0.196 nan 8.240 nan 0.000 0.444 55 R N 0.584 121.098 120.500 0.024 0.000 2.083 55 R HA -0.054 4.286 4.340 0.000 0.000 0.237 55 R C 2.919 179.237 176.300 0.031 0.000 1.137 55 R CA 1.440 57.559 56.100 0.033 0.000 0.951 55 R CB -0.898 29.428 30.300 0.042 0.000 0.851 55 R HN 0.443 nan 8.270 nan 0.000 0.434 56 G N 0.503 109.319 108.800 0.026 0.000 2.450 56 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 56 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 56 G C 1.470 176.390 174.900 0.034 0.000 1.130 56 G CA 0.719 45.835 45.100 0.027 0.000 0.760 56 G HN 0.144 nan 8.290 nan 0.000 0.557 57 V N 0.501 120.431 119.914 0.026 0.000 2.323 57 V HA -0.075 4.045 4.120 0.000 0.000 0.244 57 V C 2.630 178.763 176.094 0.064 0.000 1.041 57 V CA 1.537 63.858 62.300 0.035 0.000 1.025 57 V CB -0.304 31.522 31.823 0.005 0.000 0.656 57 V HN 0.377 nan 8.190 nan 0.000 0.451 58 L N 0.681 121.929 121.223 0.042 0.000 2.079 58 L HA -0.197 4.143 4.340 0.000 0.000 0.210 58 L C 2.373 179.317 176.870 0.123 0.000 1.081 58 L CA 2.283 57.161 54.840 0.064 0.000 0.752 58 L CB -0.875 41.201 42.059 0.028 0.000 0.896 58 L HN 0.298 nan 8.230 nan 0.000 0.433 59 K N -0.992 119.458 120.400 0.083 0.000 2.026 59 K HA -0.146 4.174 4.320 0.000 0.000 0.208 59 K C 1.904 178.553 176.600 0.082 0.000 1.048 59 K CA 1.973 58.304 56.287 0.074 0.000 0.929 59 K CB -0.197 32.331 32.500 0.047 0.000 0.713 59 K HN 0.291 nan 8.250 nan 0.000 0.439 60 V N 1.265 121.229 119.914 0.084 0.000 2.332 60 V HA -0.241 3.879 4.120 0.000 0.000 0.248 60 V C 2.087 178.238 176.094 0.096 0.000 1.055 60 V CA 1.942 64.285 62.300 0.072 0.000 1.038 60 V CB -0.636 31.228 31.823 0.068 0.000 0.651 60 V HN 0.337 nan 8.190 nan 0.000 0.450 61 F N 0.473 120.423 119.950 -0.001 0.000 2.046 61 F HA -0.228 4.299 4.527 0.000 0.000 0.297 61 F C 2.112 177.911 175.800 -0.001 0.000 1.123 61 F CA 1.918 59.917 58.000 -0.002 0.000 1.199 61 F CB -0.369 38.629 39.000 -0.003 0.000 0.972 61 F HN 0.016 nan 8.300 nan 0.000 0.474 62 L N -0.005 121.305 121.223 0.145 0.000 2.042 62 L HA -0.236 4.104 4.340 0.000 0.000 0.210 62 L C 2.381 179.220 176.870 -0.051 0.000 1.076 62 L CA 1.795 56.654 54.840 0.031 0.000 0.749 62 L CB -0.832 41.286 42.059 0.099 0.000 0.893 62 L HN 0.239 nan 8.230 nan 0.000 0.432 63 E N -0.111 120.074 120.200 -0.025 0.000 2.051 63 E HA -0.206 4.144 4.350 0.000 0.000 0.192 63 E C 1.976 178.531 176.600 -0.074 0.000 0.991 63 E CA 1.136 57.515 56.400 -0.035 0.000 0.799 63 E CB -0.196 29.496 29.700 -0.014 0.000 0.748 63 E HN 0.461 nan 8.360 nan 0.000 0.449 64 N N 0.591 119.226 118.700 -0.109 0.000 2.104 64 N HA -0.141 4.599 4.740 0.000 0.000 0.190 64 N C 2.014 177.422 175.510 -0.171 0.000 1.024 64 N CA 1.224 54.193 53.050 -0.136 0.000 0.853 64 N CB -0.151 38.240 38.487 -0.160 0.000 1.008 64 N HN 0.034 nan 8.380 nan 0.000 0.424 65 V N 1.669 121.425 119.914 -0.263 0.000 2.323 65 V HA -0.104 4.016 4.120 0.000 0.000 0.244 65 V C 2.385 178.416 176.094 -0.105 0.000 1.041 65 V CA 1.018 63.179 62.300 -0.232 0.000 1.025 65 V CB -0.360 31.239 31.823 -0.373 0.000 0.656 65 V HN 0.185 nan 8.190 nan 0.000 0.451 66 I N 0.109 120.627 120.570 -0.087 0.000 2.208 66 I HA -0.273 3.897 4.170 0.000 0.000 0.245 66 I C 2.805 178.907 176.117 -0.024 0.000 1.097 66 I CA 1.839 63.117 61.300 -0.036 0.000 1.363 66 I CB -0.442 37.544 38.000 -0.025 0.000 1.051 66 I HN 0.267 nan 8.210 nan 0.000 0.413 67 R N 0.967 121.442 120.500 -0.042 0.000 2.117 67 R HA -0.230 4.110 4.340 0.000 0.000 0.243 67 R C 1.700 177.971 176.300 -0.047 0.000 1.143 67 R CA 2.158 58.233 56.100 -0.040 0.000 0.968 67 R CB -0.187 30.083 30.300 -0.049 0.000 0.863 67 R HN 0.313 nan 8.270 nan 0.000 0.444 68 D N -0.004 120.368 120.400 -0.048 0.000 2.162 68 D HA -0.029 4.611 4.640 0.000 0.000 0.203 68 D C 1.730 178.050 176.300 0.034 0.000 0.967 68 D CA 1.338 55.303 54.000 -0.059 0.000 0.840 68 D CB -0.181 40.605 40.800 -0.023 0.000 0.972 68 D HN 0.379 nan 8.370 nan 0.000 0.482 69 A N 0.610 123.493 122.820 0.106 0.000 1.858 69 A HA -0.140 4.180 4.320 0.000 0.000 0.216 69 A C 2.475 180.150 177.584 0.152 0.000 1.190 69 A CA 1.284 53.437 52.037 0.194 0.000 0.617 69 A CB -0.916 18.142 19.000 0.096 0.000 0.827 69 A HN 0.126 nan 8.150 nan 0.000 0.443 70 V N 0.083 120.038 119.914 0.068 0.000 2.453 70 V HA -0.247 3.873 4.120 0.000 0.000 0.252 70 V C 2.673 178.794 176.094 0.046 0.000 1.068 70 V CA 2.435 64.766 62.300 0.052 0.000 1.070 70 V CB -1.186 30.650 31.823 0.022 0.000 0.664 70 V HN 0.636 nan 8.190 nan 0.000 0.461 71 T N -1.418 113.133 114.554 -0.006 0.000 2.867 71 T HA -0.158 4.192 4.350 0.000 0.000 0.268 71 T C 1.654 176.342 174.700 -0.020 0.000 1.057 71 T CA 1.433 63.495 62.100 -0.063 0.000 1.136 71 T CB -0.294 68.459 68.868 -0.191 0.000 0.874 71 T HN 0.559 nan 8.240 nan 0.000 0.466 72 Y N 1.199 121.534 120.300 0.058 0.000 2.337 72 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 72 Y C 2.921 178.889 175.900 0.114 0.000 1.123 72 Y CA 0.655 58.807 58.100 0.088 0.000 1.201 72 Y CB -0.285 38.236 38.460 0.101 0.000 1.011 72 Y HN 0.168 nan 8.280 nan 0.000 0.545 73 T N -0.188 114.504 114.554 0.230 0.000 2.643 73 T HA -0.188 4.162 4.350 0.000 0.000 0.264 73 T C 1.588 176.360 174.700 0.119 0.000 1.045 73 T CA 1.622 63.811 62.100 0.149 0.000 1.155 73 T CB -0.303 68.623 68.868 0.096 0.000 0.863 73 T HN 0.364 nan 8.240 nan 0.000 0.420 74 E N 0.046 120.302 120.200 0.092 0.000 2.130 74 E HA -0.232 4.118 4.350 0.000 0.000 0.196 74 E C 2.129 178.767 176.600 0.064 0.000 0.998 74 E CA 1.336 57.771 56.400 0.058 0.000 0.806 74 E CB -0.253 29.471 29.700 0.039 0.000 0.738 74 E HN 0.574 nan 8.360 nan 0.000 0.459 75 H N 0.327 119.422 119.070 0.042 0.000 2.387 75 H HA -0.059 4.496 4.556 -0.000 0.000 0.299 75 H C 1.400 176.760 175.328 0.053 0.000 1.099 75 H CA 1.670 57.744 56.048 0.043 0.000 1.315 75 H CB 0.026 29.824 29.762 0.060 0.000 1.380 75 H HN 0.119 nan 8.280 nan 0.000 0.513 76 A N 0.288 123.177 122.820 0.115 0.000 2.359 76 A HA 0.134 4.454 4.320 0.000 0.000 0.240 76 A C 0.281 177.871 177.584 0.010 0.000 1.306 76 A CA 0.136 52.210 52.037 0.061 0.000 0.898 76 A CB -0.504 18.572 19.000 0.127 0.000 0.956 76 A HN 0.547 nan 8.150 nan 0.000 0.497 77 K N -0.175 120.213 120.400 -0.020 0.000 3.278 77 K HA -0.212 4.108 4.320 0.000 0.000 0.270 77 K C -0.220 176.384 176.600 0.007 0.000 0.955 77 K CA 0.943 57.219 56.287 -0.017 0.000 0.723 77 K CB -1.314 31.164 32.500 -0.036 0.000 1.382 77 K HN 0.685 nan 8.250 nan 0.000 0.461 78 R N 0.091 120.606 120.500 0.025 0.000 2.919 78 R HA 0.376 4.716 4.340 0.000 0.000 0.260 78 R C 0.477 176.792 176.300 0.026 0.000 1.067 78 R CA -1.005 55.111 56.100 0.028 0.000 1.003 78 R CB 1.064 31.388 30.300 0.040 0.000 1.192 78 R HN 0.030 nan 8.270 nan 0.000 0.488 79 K N 0.092 120.506 120.400 0.022 0.000 2.413 79 K HA 0.183 4.503 4.320 0.000 0.000 0.204 79 K C -0.571 176.042 176.600 0.021 0.000 1.041 79 K CA 0.279 56.578 56.287 0.020 0.000 1.082 79 K CB 1.353 33.862 32.500 0.014 0.000 0.871 79 K HN 0.394 nan 8.250 nan 0.000 0.535 80 T N 1.347 115.917 114.554 0.026 0.000 2.833 80 T HA 0.226 4.576 4.350 0.000 0.000 0.297 80 T C -0.278 174.441 174.700 0.031 0.000 1.015 80 T CA -0.489 61.626 62.100 0.025 0.000 0.963 80 T CB 1.937 70.818 68.868 0.021 0.000 0.955 80 T HN -0.233 nan 8.240 nan 0.000 0.449 81 V N 4.900 124.831 119.914 0.029 0.000 2.585 81 V HA 0.295 4.415 4.120 0.000 0.000 0.296 81 V C 1.161 177.267 176.094 0.020 0.000 1.035 81 V CA -0.181 62.139 62.300 0.033 0.000 1.084 81 V CB 0.428 32.266 31.823 0.026 0.000 0.953 81 V HN 1.042 nan 8.190 nan 0.000 0.483 82 T N 1.948 116.514 114.554 0.020 0.000 2.925 82 T HA 0.639 4.989 4.350 0.000 0.000 0.285 82 T C 1.180 175.861 174.700 -0.032 0.000 1.021 82 T CA -0.141 61.959 62.100 0.000 0.000 1.042 82 T CB 1.898 70.769 68.868 0.004 0.000 1.037 82 T HN 0.745 nan 8.240 nan 0.000 0.481 83 A N 2.248 125.046 122.820 -0.036 0.000 1.958 83 A HA -0.107 4.213 4.320 0.000 0.000 0.221 83 A C 2.278 179.786 177.584 -0.126 0.000 1.178 83 A CA 1.641 53.638 52.037 -0.067 0.000 0.642 83 A CB -0.908 18.106 19.000 0.022 0.000 0.816 83 A HN 0.787 nan 8.150 nan 0.000 0.453 84 M N -0.334 119.170 119.600 -0.160 0.000 2.229 84 M HA -0.089 4.391 4.480 0.000 0.000 0.264 84 M C 1.381 177.442 176.300 -0.398 0.000 1.063 84 M CA 1.195 56.266 55.300 -0.382 0.000 1.114 84 M CB -1.388 30.974 32.600 -0.397 0.000 1.387 84 M HN 0.373 nan 8.290 nan 0.000 0.420 85 D N -0.021 120.301 120.400 -0.129 0.000 2.144 85 D HA -0.106 4.534 4.640 0.000 0.000 0.199 85 D C 2.196 178.505 176.300 0.015 0.000 0.984 85 D CA 1.101 55.107 54.000 0.010 0.000 0.834 85 D CB -0.010 40.852 40.800 0.104 0.000 0.955 85 D HN 0.174 nan 8.370 nan 0.000 0.465 86 V N 0.625 120.510 119.914 -0.048 0.000 2.379 86 V HA -0.164 3.956 4.120 0.000 0.000 0.245 86 V C 2.683 178.737 176.094 -0.066 0.000 1.044 86 V CA 0.803 63.074 62.300 -0.048 0.000 1.036 86 V CB -0.342 31.420 31.823 -0.103 0.000 0.664 86 V HN 0.034 nan 8.190 nan 0.000 0.453 87 V N -0.880 118.947 119.914 -0.145 0.000 2.332 87 V HA -0.308 3.812 4.120 0.000 0.000 0.248 87 V C 2.159 178.215 176.094 -0.064 0.000 1.055 87 V CA 2.204 64.425 62.300 -0.131 0.000 1.038 87 V CB -0.741 30.956 31.823 -0.209 0.000 0.651 87 V HN 0.569 nan 8.190 nan 0.000 0.450 88 Y N -0.179 120.051 120.300 -0.117 0.000 2.293 88 Y HA -0.182 4.368 4.550 0.001 0.000 0.291 88 Y C 2.496 178.392 175.900 -0.007 0.000 1.137 88 Y CA 0.674 58.655 58.100 -0.198 0.000 1.202 88 Y CB -0.259 37.806 38.460 -0.657 0.000 0.990 88 Y HN 0.274 nan 8.280 nan 0.000 0.537 89 A N 0.370 123.329 122.820 0.231 0.000 1.855 89 A HA -0.151 4.169 4.320 0.000 0.000 0.215 89 A C 2.144 179.792 177.584 0.106 0.000 1.191 89 A CA 1.227 53.406 52.037 0.236 0.000 0.613 89 A CB -1.074 18.021 19.000 0.158 0.000 0.829 89 A HN 0.428 nan 8.150 nan 0.000 0.442 90 L N -0.470 120.785 121.223 0.052 0.000 2.013 90 L HA -0.275 4.066 4.340 0.000 0.000 0.212 90 L C 2.672 179.579 176.870 0.063 0.000 1.073 90 L CA 2.167 57.025 54.840 0.030 0.000 0.753 90 L CB -0.391 41.685 42.059 0.028 0.000 0.890 90 L HN 0.506 nan 8.230 nan 0.000 0.432 91 K N 0.013 120.470 120.400 0.095 0.000 2.103 91 K HA -0.197 4.123 4.320 0.000 0.000 0.207 91 K C 2.267 178.920 176.600 0.089 0.000 1.048 91 K CA 1.320 57.669 56.287 0.103 0.000 0.930 91 K CB -0.020 32.563 32.500 0.138 0.000 0.716 91 K HN 0.148 nan 8.250 nan 0.000 0.444 92 R N -0.198 120.364 120.500 0.103 0.000 2.148 92 R HA -0.040 4.300 4.340 0.000 0.000 0.227 92 R C 1.673 177.998 176.300 0.042 0.000 1.103 92 R CA 0.911 57.058 56.100 0.080 0.000 0.983 92 R CB 0.135 30.499 30.300 0.106 0.000 0.874 92 R HN 0.272 nan 8.270 nan 0.000 0.451 93 Q N -0.697 119.120 119.800 0.029 0.000 2.444 93 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 93 Q C 0.742 176.758 176.000 0.027 0.000 0.948 93 Q CA 0.701 56.506 55.803 0.002 0.000 0.946 93 Q CB 0.764 29.473 28.738 -0.049 0.000 1.027 93 Q HN 0.489 nan 8.270 nan 0.000 0.513 94 G N 2.087 110.911 108.800 0.039 0.000 2.225 94 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 94 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 94 G C 0.147 175.079 174.900 0.052 0.000 1.060 94 G CA 0.007 45.133 45.100 0.042 0.000 0.833 94 G HN 0.158 nan 8.290 nan 0.000 0.498 95 R N 0.247 120.783 120.500 0.060 0.000 2.734 95 R HA 0.182 4.522 4.340 0.000 0.000 0.395 95 R C 0.559 176.896 176.300 0.062 0.000 1.096 95 R CA -0.058 56.089 56.100 0.078 0.000 1.071 95 R CB -0.338 30.043 30.300 0.134 0.000 1.348 95 R HN 0.317 nan 8.270 nan 0.000 0.600 96 T N 2.158 116.741 114.554 0.048 0.000 2.718 96 T HA -0.085 4.265 4.350 0.000 0.000 0.265 96 T C 0.215 174.936 174.700 0.036 0.000 1.014 96 T CA 0.678 62.813 62.100 0.059 0.000 1.172 96 T CB 0.196 69.095 68.868 0.051 0.000 1.007 96 T HN 0.112 nan 8.240 nan 0.000 0.500 97 L N 5.499 126.791 121.223 0.115 0.000 2.333 97 L HA 0.532 4.872 4.340 0.000 0.000 0.280 97 L C -1.313 175.776 176.870 0.366 0.000 1.004 97 L CA -0.770 54.167 54.840 0.162 0.000 0.820 97 L CB 0.895 43.039 42.059 0.142 0.000 1.247 97 L HN 0.439 nan 8.230 nan 0.000 0.416 98 Y N 3.837 124.212 120.300 0.125 0.000 2.334 98 Y HA 0.640 5.190 4.550 0.000 0.000 0.328 98 Y C 1.257 177.202 175.900 0.076 0.000 1.130 98 Y CA -0.941 57.208 58.100 0.082 0.000 1.163 98 Y CB 1.792 40.273 38.460 0.035 0.000 1.207 98 Y HN 0.764 nan 8.280 nan 0.000 0.471 99 G N 1.307 110.162 108.800 0.092 0.000 2.229 99 G HA2 -0.222 3.738 3.960 0.000 0.000 0.189 99 G HA3 -0.222 3.738 3.960 0.000 0.000 0.189 99 G C -0.155 174.360 174.900 -0.641 0.000 1.000 99 G CA -0.337 44.591 45.100 -0.287 0.000 0.663 99 G HN 0.432 nan 8.290 nan 0.000 0.493 100 F N 1.292 121.239 119.950 -0.005 0.000 2.777 100 F HA 0.582 5.109 4.527 -0.000 0.000 0.361 100 F C 1.063 176.820 175.800 -0.072 0.000 1.254 100 F CA -0.028 57.951 58.000 -0.034 0.000 1.181 100 F CB 1.183 40.164 39.000 -0.032 0.000 1.082 100 F HN 0.975 nan 8.300 nan 0.000 0.510 101 G N -0.456 108.362 108.800 0.031 0.000 2.479 101 G HA2 0.420 4.380 3.960 0.000 0.000 0.686 101 G HA3 0.420 4.380 3.960 0.000 0.000 0.686 101 G C 0.104 174.976 174.900 -0.046 0.000 1.295 101 G CA -0.326 44.756 45.100 -0.031 0.000 0.922 101 G HN 0.993 nan 8.290 nan 0.000 0.582 102 G N 0.000 108.761 108.800 -0.066 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 45.079 45.100 -0.035 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925