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 3lbj_1_E DATA FIRST_RESID 25 DATA SEQUENCE NQVRPKLPLL KILHAAGAQG EMFTVKEVMH YLGQYIMVKQ LYDQQEQHMV DATA SEQUENCE YCGGDLLGEL LGRQSFSVKD PSPLYDMLRK NLV 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.524 175.510 0.023 0.000 1.280 25 N CA 0.000 53.058 53.050 0.013 0.000 0.885 25 N CB 0.000 38.494 38.487 0.012 0.000 1.341 26 Q N 0.848 120.659 119.800 0.019 0.000 2.271 26 Q HA 0.542 4.868 4.340 -0.022 0.000 0.258 26 Q C 0.398 176.418 176.000 0.033 0.000 0.936 26 Q CA -0.782 55.037 55.803 0.026 0.000 0.909 26 Q CB 2.633 31.370 28.738 -0.001 0.000 1.253 26 Q HN 0.387 nan 8.270 nan 0.000 0.440 27 V N 0.349 120.299 119.914 0.060 0.000 2.966 27 V HA 0.590 4.696 4.120 -0.022 0.000 0.317 27 V C -0.407 175.744 176.094 0.095 0.000 1.070 27 V CA -1.010 61.329 62.300 0.065 0.000 1.008 27 V CB 1.745 33.606 31.823 0.063 0.000 1.070 27 V HN 0.766 nan 8.190 nan 0.000 0.457 28 R N 2.452 122.994 120.500 0.070 0.000 2.288 28 R HA 0.513 4.839 4.340 -0.022 0.000 0.326 28 R C -2.785 173.556 176.300 0.068 0.000 0.959 28 R CA -2.018 54.129 56.100 0.078 0.000 0.834 28 R CB 1.612 31.935 30.300 0.038 0.000 1.157 28 R HN 0.613 nan 8.270 nan 0.000 0.470 29 P HA 0.050 nan 4.420 nan 0.000 0.271 29 P C -0.840 176.453 177.300 -0.012 0.000 1.216 29 P CA -0.094 63.014 63.100 0.014 0.000 0.771 29 P CB 0.672 32.351 31.700 -0.035 0.000 0.864 30 K N 1.940 122.324 120.400 -0.027 0.000 2.336 30 K HA 0.000 4.307 4.320 -0.022 0.000 0.262 30 K C 1.348 177.917 176.600 -0.052 0.000 0.992 30 K CA -0.494 55.774 56.287 -0.030 0.000 0.927 30 K CB 0.057 32.541 32.500 -0.028 0.000 0.956 30 K HN 0.293 nan 8.250 nan 0.000 0.495 31 L N 4.672 125.869 121.223 -0.042 0.000 2.010 31 L HA -0.217 4.109 4.340 -0.022 0.000 0.219 31 L C -0.942 175.881 176.870 -0.078 0.000 1.077 31 L CA 2.172 56.980 54.840 -0.053 0.000 0.773 31 L CB -0.927 41.115 42.059 -0.028 0.000 0.892 31 L HN 0.679 nan 8.230 nan 0.000 0.436 32 P HA -0.192 nan 4.420 nan 0.000 0.216 32 P C 2.056 179.278 177.300 -0.129 0.000 1.153 32 P CA 1.408 64.460 63.100 -0.079 0.000 0.848 32 P CB -0.190 31.475 31.700 -0.059 0.000 0.787 33 L N -0.760 120.381 121.223 -0.137 0.000 2.093 33 L HA -0.055 4.272 4.340 -0.022 0.000 0.208 33 L C 2.413 179.134 176.870 -0.248 0.000 1.085 33 L CA 1.359 56.086 54.840 -0.189 0.000 0.755 33 L CB -1.718 40.250 42.059 -0.151 0.000 0.904 33 L HN -0.167 nan 8.230 nan 0.000 0.435 34 L N -0.322 120.762 121.223 -0.231 0.000 2.046 34 L HA -0.217 4.110 4.340 -0.022 0.000 0.208 34 L C 2.520 179.116 176.870 -0.456 0.000 1.077 34 L CA 1.834 56.462 54.840 -0.355 0.000 0.747 34 L CB -0.692 41.205 42.059 -0.269 0.000 0.896 34 L HN 0.234 nan 8.230 nan 0.000 0.432 35 K N -0.629 119.616 120.400 -0.258 0.000 2.063 35 K HA -0.176 4.131 4.320 -0.022 0.000 0.208 35 K C 2.078 178.607 176.600 -0.119 0.000 1.048 35 K CA 1.983 58.193 56.287 -0.130 0.000 0.928 35 K CB -0.238 32.227 32.500 -0.059 0.000 0.713 35 K HN 0.360 nan 8.250 nan 0.000 0.442 36 I N 0.838 121.264 120.570 -0.241 0.000 2.179 36 I HA -0.313 3.843 4.170 -0.022 0.000 0.242 36 I C 2.028 177.965 176.117 -0.300 0.000 1.088 36 I CA 1.183 62.222 61.300 -0.436 0.000 1.357 36 I CB -0.210 37.356 38.000 -0.723 0.000 1.051 36 I HN 0.161 nan 8.210 nan 0.000 0.409 37 L N -0.442 120.587 121.223 -0.325 0.000 2.017 37 L HA -0.251 4.076 4.340 -0.022 0.000 0.208 37 L C 2.726 179.466 176.870 -0.216 0.000 1.073 37 L CA 1.309 55.947 54.840 -0.336 0.000 0.745 37 L CB -1.226 40.469 42.059 -0.607 0.000 0.894 37 L HN 0.333 nan 8.230 nan 0.000 0.432 38 H N 0.227 119.178 119.070 -0.198 0.000 2.387 38 H HA -0.070 4.471 4.556 -0.025 0.000 0.299 38 H C 2.284 177.591 175.328 -0.036 0.000 1.090 38 H CA 1.136 57.116 56.048 -0.113 0.000 1.332 38 H CB -0.331 29.404 29.762 -0.044 0.000 1.386 38 H HN 0.323 nan 8.280 nan 0.000 0.516 39 A N 0.436 123.350 122.820 0.157 0.000 2.125 39 A HA 0.059 4.366 4.320 -0.022 0.000 0.219 39 A C 2.266 179.969 177.584 0.197 0.000 1.156 39 A CA 1.275 53.428 52.037 0.192 0.000 0.671 39 A CB -0.415 18.769 19.000 0.306 0.000 0.794 39 A HN 0.395 nan 8.150 nan 0.000 0.459 40 A N -2.049 120.892 122.820 0.203 0.000 2.379 40 A HA 0.471 4.777 4.320 -0.022 0.000 0.236 40 A C 1.495 179.181 177.584 0.170 0.000 1.272 40 A CA 0.954 53.120 52.037 0.216 0.000 0.886 40 A CB -0.640 18.558 19.000 0.330 0.000 0.962 40 A HN 1.730 nan 8.150 nan 0.000 0.504 41 G N -1.839 107.000 108.800 0.066 0.000 2.179 41 G HA2 0.134 4.080 3.960 -0.022 0.000 0.220 41 G HA3 0.134 4.080 3.960 -0.022 0.000 0.220 41 G C 0.464 175.331 174.900 -0.055 0.000 0.990 41 G CA 0.073 45.207 45.100 0.057 0.000 0.646 41 G HN 1.526 nan 8.290 nan 0.000 0.517 42 A N -0.663 121.926 122.820 -0.386 0.000 2.386 42 A HA 0.833 5.140 4.320 -0.022 0.000 0.248 42 A C 0.478 178.048 177.584 -0.024 0.000 1.082 42 A CA 1.597 53.295 52.037 -0.565 0.000 0.789 42 A CB 0.474 18.787 19.000 -1.146 0.000 1.025 42 A HN 2.022 nan 8.150 nan 0.000 0.490 43 Q N 0.003 119.876 119.800 0.122 0.000 2.394 43 Q HA 0.702 5.029 4.340 -0.022 0.000 0.273 43 Q C 0.440 176.536 176.000 0.160 0.000 1.089 43 Q CA 0.187 56.020 55.803 0.051 0.000 0.812 43 Q CB 1.200 29.934 28.738 -0.005 0.000 1.353 43 Q HN 2.941 nan 8.270 nan 0.000 0.438 44 G N 0.147 109.014 108.800 0.113 0.000 2.698 44 G HA2 -0.136 3.811 3.960 -0.022 0.000 0.225 44 G HA3 -0.136 3.811 3.960 -0.022 0.000 0.225 44 G C 0.230 175.227 174.900 0.162 0.000 1.345 44 G CA 0.286 45.417 45.100 0.051 0.000 0.871 44 G HN 0.860 nan 8.290 nan 0.000 0.540 45 E N -0.676 119.486 120.200 -0.064 0.000 2.485 45 E HA 0.179 4.516 4.350 -0.022 0.000 0.213 45 E C 0.444 176.967 176.600 -0.127 0.000 0.923 45 E CA 0.067 56.480 56.400 0.022 0.000 1.054 45 E CB 0.327 30.045 29.700 0.030 0.000 1.077 45 E HN 0.340 nan 8.360 nan 0.000 0.509 46 M N 0.702 120.007 119.600 -0.492 0.000 2.383 46 M HA 0.449 4.916 4.480 -0.022 0.000 0.325 46 M C -0.876 174.966 176.300 -0.763 0.000 1.092 46 M CA -0.382 54.690 55.300 -0.380 0.000 0.961 46 M CB 0.844 33.319 32.600 -0.208 0.000 1.672 46 M HN -0.147 nan 8.290 nan 0.000 0.438 47 F N -0.536 119.438 119.950 0.040 0.000 2.645 47 F HA 0.535 5.046 4.527 -0.027 0.000 0.310 47 F C 0.632 176.458 175.800 0.043 0.000 1.102 47 F CA -0.841 57.196 58.000 0.062 0.000 0.952 47 F CB 1.548 40.599 39.000 0.084 0.000 1.326 47 F HN 0.599 nan 8.300 nan 0.000 0.456 48 T N -1.710 112.986 114.554 0.237 0.000 2.849 48 T HA 0.328 4.665 4.350 -0.022 0.000 0.284 48 T C 0.893 175.669 174.700 0.126 0.000 1.004 48 T CA -0.685 61.496 62.100 0.135 0.000 1.021 48 T CB 1.284 70.206 68.868 0.089 0.000 1.013 48 T HN 0.363 nan 8.240 nan 0.000 0.527 49 V N 1.483 121.434 119.914 0.060 0.000 2.490 49 V HA -0.116 3.990 4.120 -0.022 0.000 0.250 49 V C 2.801 178.880 176.094 -0.025 0.000 1.061 49 V CA 2.116 64.430 62.300 0.024 0.000 1.064 49 V CB -0.996 30.831 31.823 0.007 0.000 0.670 49 V HN 1.043 nan 8.190 nan 0.000 0.461 50 K N 0.521 120.891 120.400 -0.049 0.000 2.044 50 K HA -0.271 4.036 4.320 -0.022 0.000 0.210 50 K C 2.063 178.550 176.600 -0.188 0.000 1.049 50 K CA 2.223 58.410 56.287 -0.166 0.000 0.927 50 K CB -0.196 32.235 32.500 -0.115 0.000 0.713 50 K HN 0.568 nan 8.250 nan 0.000 0.443 51 E N 0.042 120.250 120.200 0.013 0.000 2.051 51 E HA -0.168 4.169 4.350 -0.022 0.000 0.192 51 E C 2.051 178.708 176.600 0.096 0.000 0.991 51 E CA 1.484 57.952 56.400 0.113 0.000 0.799 51 E CB -0.020 29.892 29.700 0.355 0.000 0.748 51 E HN 0.119 nan 8.360 nan 0.000 0.449 52 V N 1.307 121.256 119.914 0.058 0.000 2.282 52 V HA -0.312 3.795 4.120 -0.022 0.000 0.249 52 V C 2.304 178.395 176.094 -0.006 0.000 1.057 52 V CA 1.570 63.857 62.300 -0.022 0.000 1.032 52 V CB -0.360 31.440 31.823 -0.038 0.000 0.645 52 V HN 0.356 nan 8.190 nan 0.000 0.447 53 M N -1.296 118.278 119.600 -0.044 0.000 2.200 53 M HA -0.083 4.384 4.480 -0.022 0.000 0.265 53 M C 2.186 178.494 176.300 0.013 0.000 1.066 53 M CA 1.584 56.859 55.300 -0.042 0.000 1.127 53 M CB -1.443 31.102 32.600 -0.092 0.000 1.379 53 M HN 0.419 nan 8.290 nan 0.000 0.420 54 H N -0.767 118.268 119.070 -0.058 0.000 2.321 54 H HA -0.106 4.452 4.556 0.004 0.000 0.300 54 H C 1.970 177.225 175.328 -0.123 0.000 1.087 54 H CA 1.560 57.533 56.048 -0.125 0.000 1.319 54 H CB -0.626 28.997 29.762 -0.232 0.000 1.379 54 H HN 0.345 nan 8.280 nan 0.000 0.501 55 Y N 0.440 120.803 120.300 0.106 0.000 2.293 55 Y HA -0.106 4.434 4.550 -0.016 0.000 0.291 55 Y C 2.747 178.681 175.900 0.056 0.000 1.137 55 Y CA 0.453 58.579 58.100 0.044 0.000 1.202 55 Y CB -0.634 37.790 38.460 -0.061 0.000 0.990 55 Y HN 0.057 nan 8.280 nan 0.000 0.537 56 L N -1.080 120.241 121.223 0.163 0.000 2.046 56 L HA -0.196 4.130 4.340 -0.022 0.000 0.208 56 L C 2.652 179.640 176.870 0.197 0.000 1.077 56 L CA 1.492 56.408 54.840 0.128 0.000 0.747 56 L CB -1.020 41.067 42.059 0.047 0.000 0.896 56 L HN 0.317 nan 8.230 nan 0.000 0.432 57 G N -1.227 107.664 108.800 0.152 0.000 2.418 57 G HA2 -0.249 3.698 3.960 -0.022 0.000 0.217 57 G HA3 -0.249 3.698 3.960 -0.022 0.000 0.217 57 G C 1.473 176.443 174.900 0.117 0.000 1.158 57 G CA 0.352 45.526 45.100 0.124 0.000 0.771 57 G HN 0.393 nan 8.290 nan 0.000 0.545 58 Q N -0.989 118.890 119.800 0.133 0.000 2.124 58 Q HA -0.141 4.186 4.340 -0.022 0.000 0.202 58 Q C 2.214 178.322 176.000 0.179 0.000 0.977 58 Q CA 1.324 57.205 55.803 0.130 0.000 0.850 58 Q CB -0.320 28.506 28.738 0.147 0.000 0.901 58 Q HN 0.646 nan 8.270 nan 0.000 0.429 59 Y N 1.249 121.611 120.300 0.104 0.000 2.165 59 Y HA -0.245 4.289 4.550 -0.026 0.000 0.286 59 Y C 1.864 177.818 175.900 0.089 0.000 1.155 59 Y CA 1.494 59.648 58.100 0.090 0.000 1.164 59 Y CB -0.143 38.364 38.460 0.078 0.000 0.978 59 Y HN 0.016 nan 8.280 nan 0.000 0.513 60 I N -0.367 120.327 120.570 0.206 0.000 2.286 60 I HA -0.374 3.783 4.170 -0.022 0.000 0.248 60 I C 2.372 178.555 176.117 0.110 0.000 1.115 60 I CA 1.636 63.013 61.300 0.128 0.000 1.392 60 I CB -0.321 37.788 38.000 0.183 0.000 1.065 60 I HN 0.349 nan 8.210 nan 0.000 0.418 61 M N -0.477 119.189 119.600 0.111 0.000 2.123 61 M HA -0.149 4.317 4.480 -0.022 0.000 0.263 61 M C 2.432 178.781 176.300 0.081 0.000 1.069 61 M CA 1.388 56.787 55.300 0.165 0.000 1.133 61 M CB -0.355 32.286 32.600 0.068 0.000 1.356 61 M HN 0.038 nan 8.290 nan 0.000 0.415 62 V N 0.901 120.821 119.914 0.009 0.000 2.324 62 V HA -0.290 3.817 4.120 -0.022 0.000 0.250 62 V C 1.934 177.969 176.094 -0.099 0.000 1.060 62 V CA 1.826 64.106 62.300 -0.033 0.000 1.042 62 V CB -0.656 31.150 31.823 -0.028 0.000 0.650 62 V HN 0.447 nan 8.190 nan 0.000 0.450 63 K N -0.834 119.441 120.400 -0.208 0.000 2.404 63 K HA 0.140 4.446 4.320 -0.022 0.000 0.194 63 K C 0.292 176.802 176.600 -0.149 0.000 1.023 63 K CA -0.050 56.097 56.287 -0.235 0.000 1.094 63 K CB 0.162 32.387 32.500 -0.459 0.000 0.841 63 K HN 0.506 nan 8.250 nan 0.000 0.523 64 Q N 0.284 120.022 119.800 -0.103 0.000 2.451 64 Q HA -0.192 4.135 4.340 -0.022 0.000 0.305 64 Q C 0.418 176.300 176.000 -0.196 0.000 1.345 64 Q CA 0.118 55.823 55.803 -0.163 0.000 0.854 64 Q CB -1.768 26.872 28.738 -0.164 0.000 1.162 64 Q HN 0.396 nan 8.270 nan 0.000 0.440 65 L N -0.795 120.360 121.223 -0.113 0.000 2.375 65 L HA 0.062 4.388 4.340 -0.022 0.000 0.215 65 L C 1.118 177.871 176.870 -0.195 0.000 1.108 65 L CA 0.185 54.965 54.840 -0.099 0.000 0.830 65 L CB -0.170 41.880 42.059 -0.016 0.000 0.959 65 L HN 0.412 nan 8.230 nan 0.000 0.457 66 Y N -1.098 119.063 120.300 -0.232 0.000 2.300 66 Y HA 0.370 4.908 4.550 -0.020 0.000 0.328 66 Y C -0.024 175.673 175.900 -0.339 0.000 1.270 66 Y CA -1.429 56.467 58.100 -0.340 0.000 1.352 66 Y CB 0.241 38.557 38.460 -0.240 0.000 1.286 66 Y HN -0.159 nan 8.280 nan 0.000 0.536 67 D N 2.268 122.389 120.400 -0.465 0.000 2.280 67 D HA 0.099 4.726 4.640 -0.022 0.000 0.243 67 D C 0.329 176.511 176.300 -0.197 0.000 1.129 67 D CA -0.106 53.663 54.000 -0.385 0.000 0.848 67 D CB 1.516 42.109 40.800 -0.344 0.000 1.107 67 D HN 0.859 nan 8.370 nan 0.000 0.471 68 Q N 1.946 121.595 119.800 -0.253 0.000 2.234 68 Q HA -0.187 4.140 4.340 -0.022 0.000 0.206 68 Q C 1.282 177.294 176.000 0.020 0.000 0.980 68 Q CA 1.333 57.099 55.803 -0.062 0.000 0.869 68 Q CB 0.247 28.929 28.738 -0.093 0.000 0.912 68 Q HN 0.616 nan 8.270 nan 0.000 0.436 69 Q N -0.352 119.443 119.800 -0.007 0.000 2.408 69 Q HA 0.019 4.346 4.340 -0.022 0.000 0.205 69 Q C -0.221 175.794 176.000 0.025 0.000 0.919 69 Q CA 0.449 56.263 55.803 0.018 0.000 0.932 69 Q CB 0.859 29.607 28.738 0.017 0.000 1.058 69 Q HN 0.118 nan 8.270 nan 0.000 0.517 70 E N 0.535 120.729 120.200 -0.010 0.000 2.908 70 E HA 0.102 4.439 4.350 -0.022 0.000 0.291 70 E C -0.425 176.095 176.600 -0.132 0.000 1.154 70 E CA -0.008 56.355 56.400 -0.063 0.000 0.784 70 E CB 0.954 30.575 29.700 -0.133 0.000 1.500 70 E HN 0.227 nan 8.360 nan 0.000 0.382 71 Q N -0.356 119.470 119.800 0.045 0.000 2.435 71 Q HA -0.097 4.229 4.340 -0.022 0.000 0.207 71 Q C 1.120 177.125 176.000 0.008 0.000 0.956 71 Q CA 0.913 56.774 55.803 0.097 0.000 0.917 71 Q CB -0.144 28.648 28.738 0.091 0.000 0.997 71 Q HN 0.582 nan 8.270 nan 0.000 0.497 72 H N -2.403 116.629 119.070 -0.063 0.000 2.539 72 H HA 0.202 4.744 4.556 -0.024 0.000 0.267 72 H C 0.244 175.469 175.328 -0.171 0.000 0.982 72 H CA -0.239 55.751 56.048 -0.097 0.000 1.146 72 H CB 0.231 29.959 29.762 -0.056 0.000 1.382 72 H HN -0.033 nan 8.280 nan 0.000 0.577 73 M N 1.944 121.204 119.600 -0.567 0.000 2.300 73 M HA 0.350 4.817 4.480 -0.022 0.000 0.348 73 M C -0.956 174.939 176.300 -0.676 0.000 1.151 73 M CA -0.950 53.997 55.300 -0.590 0.000 1.046 73 M CB 2.257 34.530 32.600 -0.545 0.000 1.647 73 M HN 0.012 nan 8.290 nan 0.000 0.451 74 V N 4.550 124.033 119.914 -0.720 0.000 2.483 74 V HA 0.418 4.524 4.120 -0.022 0.000 0.297 74 V C -1.143 174.729 176.094 -0.372 0.000 1.027 74 V CA -0.711 61.202 62.300 -0.645 0.000 0.855 74 V CB 1.465 32.794 31.823 -0.824 0.000 0.995 74 V HN 0.685 nan 8.190 nan 0.000 0.424 75 Y N 3.384 123.612 120.300 -0.119 0.000 2.369 75 Y HA 0.404 4.942 4.550 -0.019 0.000 0.337 75 Y C 1.003 176.902 175.900 -0.002 0.000 0.961 75 Y CA -1.061 57.005 58.100 -0.056 0.000 1.186 75 Y CB 1.152 39.573 38.460 -0.065 0.000 1.139 75 Y HN 0.816 nan 8.280 nan 0.000 0.494 76 C N -1.550 117.863 119.300 0.190 0.000 3.512 76 C HA 0.392 4.839 4.460 -0.022 0.000 0.276 76 C C 1.896 176.967 174.990 0.135 0.000 1.592 76 C CA 0.011 59.131 59.018 0.169 0.000 1.803 76 C CB -0.607 27.275 27.740 0.237 0.000 2.996 76 C HN 1.039 nan 8.230 nan 0.000 0.590 77 G N 1.672 110.539 108.800 0.113 0.000 2.470 77 G HA2 0.240 4.186 3.960 -0.022 0.000 0.220 77 G HA3 0.240 4.186 3.960 -0.022 0.000 0.220 77 G C 1.392 176.328 174.900 0.059 0.000 1.121 77 G CA 1.192 46.337 45.100 0.076 0.000 0.766 77 G HN 0.783 nan 8.290 nan 0.000 0.553 78 G N -1.066 107.770 108.800 0.061 0.000 3.337 78 G HA2 0.264 4.210 3.960 -0.022 0.000 0.246 78 G HA3 0.264 4.210 3.960 -0.022 0.000 0.246 78 G C -0.218 174.717 174.900 0.058 0.000 1.131 78 G CA -0.112 45.016 45.100 0.047 0.000 0.773 78 G HN 0.343 nan 8.290 nan 0.000 0.544 79 D N -0.183 120.266 120.400 0.081 0.000 2.490 79 D HA 0.185 4.812 4.640 -0.022 0.000 0.232 79 D C 0.909 177.275 176.300 0.110 0.000 1.053 79 D CA -0.766 53.299 54.000 0.108 0.000 0.914 79 D CB 2.624 43.511 40.800 0.147 0.000 1.431 79 D HN -0.120 nan 8.370 nan 0.000 0.483 80 L N 3.343 124.638 121.223 0.119 0.000 2.127 80 L HA -0.131 4.196 4.340 -0.022 0.000 0.211 80 L C 2.091 178.995 176.870 0.057 0.000 1.089 80 L CA 1.508 56.392 54.840 0.073 0.000 0.757 80 L CB -0.642 41.451 42.059 0.057 0.000 0.899 80 L HN 0.552 nan 8.230 nan 0.000 0.434 81 L N -0.313 120.980 121.223 0.115 0.000 2.046 81 L HA -0.020 4.307 4.340 -0.022 0.000 0.208 81 L C 2.332 179.247 176.870 0.075 0.000 1.077 81 L CA 2.079 56.970 54.840 0.084 0.000 0.747 81 L CB -1.422 40.765 42.059 0.214 0.000 0.896 81 L HN 0.276 nan 8.230 nan 0.000 0.432 82 G N -1.111 107.754 108.800 0.109 0.000 2.418 82 G HA2 -0.254 3.693 3.960 -0.022 0.000 0.217 82 G HA3 -0.254 3.693 3.960 -0.022 0.000 0.217 82 G C 1.413 176.338 174.900 0.043 0.000 1.158 82 G CA 0.827 45.981 45.100 0.089 0.000 0.771 82 G HN 0.558 nan 8.290 nan 0.000 0.545 83 E N 0.097 120.318 120.200 0.034 0.000 2.077 83 E HA -0.055 4.281 4.350 -0.022 0.000 0.193 83 E C 2.553 179.150 176.600 -0.006 0.000 0.989 83 E CA 0.611 57.020 56.400 0.014 0.000 0.800 83 E CB -0.203 29.505 29.700 0.013 0.000 0.746 83 E HN 0.389 nan 8.360 nan 0.000 0.452 84 L N 0.507 121.719 121.223 -0.018 0.000 2.093 84 L HA -0.152 4.175 4.340 -0.022 0.000 0.208 84 L C 2.384 179.221 176.870 -0.056 0.000 1.085 84 L CA 0.825 55.639 54.840 -0.043 0.000 0.755 84 L CB -0.308 41.711 42.059 -0.067 0.000 0.904 84 L HN 0.181 nan 8.230 nan 0.000 0.435 85 L N -0.366 120.821 121.223 -0.060 0.000 2.313 85 L HA 0.038 4.365 4.340 -0.022 0.000 0.214 85 L C 1.522 178.362 176.870 -0.050 0.000 1.119 85 L CA 0.679 55.465 54.840 -0.091 0.000 0.809 85 L CB -0.620 41.365 42.059 -0.124 0.000 0.933 85 L HN 0.511 nan 8.230 nan 0.000 0.449 86 G N 0.614 109.402 108.800 -0.019 0.000 2.198 86 G HA2 -0.280 3.667 3.960 -0.022 0.000 0.260 86 G HA3 -0.280 3.667 3.960 -0.022 0.000 0.260 86 G C 0.018 174.924 174.900 0.010 0.000 1.025 86 G CA 0.228 45.325 45.100 -0.004 0.000 0.769 86 G HN 0.266 nan 8.290 nan 0.000 0.507 87 R N -1.026 119.491 120.500 0.028 0.000 2.740 87 R HA 0.576 4.903 4.340 -0.022 0.000 0.273 87 R C 1.153 177.507 176.300 0.090 0.000 0.998 87 R CA -0.260 55.874 56.100 0.056 0.000 0.900 87 R CB 0.747 31.084 30.300 0.062 0.000 1.223 87 R HN 0.359 nan 8.270 nan 0.000 0.466 88 Q N -0.366 119.489 119.800 0.092 0.000 2.402 88 Q HA 0.234 4.560 4.340 -0.022 0.000 0.206 88 Q C -0.285 175.804 176.000 0.149 0.000 0.919 88 Q CA 0.386 56.247 55.803 0.096 0.000 0.923 88 Q CB 0.577 29.347 28.738 0.054 0.000 1.048 88 Q HN 0.442 nan 8.270 nan 0.000 0.515 89 S N -0.309 115.502 115.700 0.185 0.000 2.588 89 S HA 0.712 5.168 4.470 -0.022 0.000 0.269 89 S C -0.973 173.801 174.600 0.290 0.000 1.157 89 S CA -0.955 57.379 58.200 0.222 0.000 0.824 89 S CB 1.303 64.634 63.200 0.218 0.000 1.126 89 S HN 0.447 nan 8.310 nan 0.000 0.464 90 F N -1.428 118.558 119.950 0.060 0.000 2.713 90 F HA 0.859 5.371 4.527 -0.025 0.000 0.311 90 F C -0.817 174.996 175.800 0.022 0.000 1.141 90 F CA -0.816 57.201 58.000 0.028 0.000 0.939 90 F CB 1.331 40.329 39.000 -0.003 0.000 1.325 90 F HN 0.724 nan 8.300 nan 0.000 0.453 91 S N 0.933 116.708 115.700 0.125 0.000 2.437 91 S HA 0.489 4.945 4.470 -0.022 0.000 0.305 91 S C 0.357 175.065 174.600 0.181 0.000 1.109 91 S CA -0.543 57.696 58.200 0.066 0.000 1.099 91 S CB 1.472 64.774 63.200 0.169 0.000 1.004 91 S HN 0.672 nan 8.310 nan 0.000 0.475 92 V N 6.407 126.379 119.914 0.097 0.000 2.759 92 V HA -0.069 4.037 4.120 -0.022 0.000 0.256 92 V C 2.227 178.407 176.094 0.143 0.000 1.080 92 V CA 1.490 63.892 62.300 0.170 0.000 1.101 92 V CB -0.556 31.325 31.823 0.097 0.000 0.698 92 V HN 0.807 nan 8.190 nan 0.000 0.477 93 K N -0.233 120.249 120.400 0.136 0.000 2.365 93 K HA -0.064 4.243 4.320 -0.022 0.000 0.199 93 K C 0.506 177.157 176.600 0.084 0.000 1.045 93 K CA 0.874 57.202 56.287 0.068 0.000 0.962 93 K CB 0.118 32.608 32.500 -0.017 0.000 0.759 93 K HN 0.311 nan 8.250 nan 0.000 0.469 94 D N -0.178 120.293 120.400 0.118 0.000 2.823 94 D HA 0.078 4.704 4.640 -0.022 0.000 0.255 94 D C -2.510 173.852 176.300 0.103 0.000 1.257 94 D CA -1.487 52.577 54.000 0.106 0.000 0.803 94 D CB 1.122 41.977 40.800 0.092 0.000 1.384 94 D HN -0.092 nan 8.370 nan 0.000 0.541 95 P HA 0.155 nan 4.420 nan 0.000 0.244 95 P C 0.915 177.989 177.300 -0.377 0.000 1.632 95 P CA -0.182 62.896 63.100 -0.036 0.000 0.944 95 P CB 0.424 32.111 31.700 -0.021 0.000 1.569 96 S N 2.343 117.914 115.700 -0.215 0.000 2.393 96 S HA -0.134 4.322 4.470 -0.022 0.000 0.234 96 S C -0.496 173.882 174.600 -0.369 0.000 1.064 96 S CA 1.861 59.918 58.200 -0.239 0.000 1.088 96 S CB -1.865 61.336 63.200 0.001 0.000 0.939 96 S HN 0.408 nan 8.310 nan 0.000 0.448 97 P HA 0.025 nan 4.420 nan 0.000 0.226 97 P C 1.198 178.281 177.300 -0.362 0.000 1.153 97 P CA 0.477 63.424 63.100 -0.255 0.000 0.777 97 P CB -0.059 31.515 31.700 -0.209 0.000 0.794 98 L N -1.620 119.257 121.223 -0.578 0.000 2.083 98 L HA -0.149 4.177 4.340 -0.022 0.000 0.209 98 L C 2.411 179.108 176.870 -0.289 0.000 1.083 98 L CA 1.745 56.282 54.840 -0.505 0.000 0.752 98 L CB -1.564 40.155 42.059 -0.567 0.000 0.899 98 L HN 0.025 nan 8.230 nan 0.000 0.433 99 Y N -0.908 119.336 120.300 -0.092 0.000 2.163 99 Y HA -0.252 4.283 4.550 -0.024 0.000 0.288 99 Y C 2.409 178.275 175.900 -0.057 0.000 1.136 99 Y CA 0.996 59.058 58.100 -0.063 0.000 1.147 99 Y CB -0.366 38.069 38.460 -0.043 0.000 0.987 99 Y HN 0.160 nan 8.280 nan 0.000 0.509 100 D N -0.310 120.136 120.400 0.077 0.000 2.178 100 D HA -0.180 4.447 4.640 -0.022 0.000 0.202 100 D C 2.155 178.448 176.300 -0.011 0.000 0.974 100 D CA 0.795 54.812 54.000 0.028 0.000 0.841 100 D CB -0.099 40.709 40.800 0.014 0.000 0.953 100 D HN 0.135 nan 8.370 nan 0.000 0.478 101 M N 0.116 119.685 119.600 -0.051 0.000 2.080 101 M HA -0.147 4.320 4.480 -0.022 0.000 0.260 101 M C 1.726 177.997 176.300 -0.049 0.000 1.068 101 M CA 1.438 56.697 55.300 -0.068 0.000 1.109 101 M CB -0.471 32.057 32.600 -0.119 0.000 1.342 101 M HN 0.112 nan 8.290 nan 0.000 0.405 102 L N -0.624 120.578 121.223 -0.034 0.000 2.046 102 L HA -0.209 4.117 4.340 -0.022 0.000 0.208 102 L C 2.751 179.618 176.870 -0.005 0.000 1.077 102 L CA 1.327 56.156 54.840 -0.019 0.000 0.747 102 L CB -0.831 41.232 42.059 0.006 0.000 0.896 102 L HN 0.363 nan 8.230 nan 0.000 0.432 103 R N 0.920 121.424 120.500 0.008 0.000 2.091 103 R HA -0.200 4.127 4.340 -0.022 0.000 0.238 103 R C 2.151 178.449 176.300 -0.004 0.000 1.136 103 R CA 1.644 57.748 56.100 0.006 0.000 0.959 103 R CB -0.021 30.286 30.300 0.012 0.000 0.856 103 R HN 0.313 nan 8.270 nan 0.000 0.437 104 K N -0.553 119.840 120.400 -0.010 0.000 2.296 104 K HA 0.024 4.330 4.320 -0.022 0.000 0.200 104 K C 1.070 177.659 176.600 -0.019 0.000 1.048 104 K CA 0.782 57.060 56.287 -0.015 0.000 0.966 104 K CB 0.178 32.667 32.500 -0.019 0.000 0.754 104 K HN 0.265 nan 8.250 nan 0.000 0.466 105 N N 0.183 118.867 118.700 -0.025 0.000 2.184 105 N HA 0.124 4.850 4.740 -0.022 0.000 0.206 105 N C -0.644 174.852 175.510 -0.024 0.000 1.151 105 N CA 0.168 53.199 53.050 -0.033 0.000 0.878 105 N CB 0.989 39.444 38.487 -0.053 0.000 1.014 105 N HN 0.033 nan 8.380 nan 0.000 0.512 106 L N 1.489 122.705 121.223 -0.011 0.000 2.343 106 L HA 0.480 4.806 4.340 -0.022 0.000 0.278 106 L C 0.005 176.879 176.870 0.007 0.000 0.996 106 L CA -0.644 54.198 54.840 0.003 0.000 0.831 106 L CB 2.102 44.166 42.059 0.008 0.000 1.232 106 L HN -0.312 nan 8.230 nan 0.000 0.413 107 V N 0.000 119.921 119.914 0.012 0.000 2.409 107 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 107 V CA 0.000 62.306 62.300 0.011 0.000 1.235 107 V CB 0.000 31.828 31.823 0.008 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556