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 3drz_1_B DATA FIRST_RESID 43 DATA SEQUENCE SKWVRLNVGG TYFLTTRQTL cRDPKSFLYR LcQADPDLDS DKDETGAYLI DATA SEQUENCE DRDPTYFGPV LNYLRHGKLV INKDLAEEGV LEEAEFYNIT SLIKLVKDKI DATA SEQUENCE RER 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.606 174.600 0.010 0.000 1.055 43 S CA 0.000 58.230 58.200 0.050 0.000 1.107 43 S CB 0.000 63.239 63.200 0.065 0.000 0.593 44 K N 2.658 123.037 120.400 -0.035 0.000 2.032 44 K HA -0.029 4.312 4.320 0.034 0.000 0.209 44 K C -0.107 176.319 176.600 -0.291 0.000 1.048 44 K CA 1.029 57.182 56.287 -0.223 0.000 0.927 44 K CB -0.010 32.282 32.500 -0.347 0.000 0.712 44 K HN 0.656 nan 8.250 nan 0.000 0.441 45 W N 0.806 122.120 121.300 0.022 0.000 2.261 45 W HA 0.327 5.004 4.660 0.029 0.000 0.323 45 W C -0.750 175.800 176.519 0.053 0.000 1.243 45 W CA -0.812 56.554 57.345 0.035 0.000 1.210 45 W CB 1.168 30.643 29.460 0.025 0.000 1.149 45 W HN -0.286 nan 8.180 nan 0.000 0.562 46 V N 4.026 124.125 119.914 0.308 0.000 2.638 46 V HA 0.470 4.610 4.120 0.034 0.000 0.306 46 V C -0.234 176.038 176.094 0.297 0.000 1.052 46 V CA -1.470 60.987 62.300 0.263 0.000 0.885 46 V CB 1.709 33.666 31.823 0.223 0.000 0.999 46 V HN 0.470 nan 8.190 nan 0.000 0.424 47 R N 4.252 124.907 120.500 0.258 0.000 2.407 47 R HA 0.787 5.147 4.340 0.034 0.000 0.303 47 R C -1.266 175.241 176.300 0.344 0.000 0.981 47 R CA -0.550 55.711 56.100 0.268 0.000 0.905 47 R CB 1.597 31.985 30.300 0.147 0.000 1.099 47 R HN 0.569 nan 8.270 nan 0.000 0.459 48 L N 2.220 123.691 121.223 0.413 0.000 2.362 48 L HA 0.411 4.771 4.340 0.034 0.000 0.275 48 L C -0.387 176.732 176.870 0.414 0.000 0.998 48 L CA -1.014 54.058 54.840 0.387 0.000 0.820 48 L CB 1.855 44.089 42.059 0.292 0.000 1.270 48 L HN 0.497 nan 8.230 nan 0.000 0.415 49 N N 2.745 121.610 118.700 0.275 0.000 2.609 49 N HA 0.237 4.997 4.740 0.034 0.000 0.234 49 N C -1.195 174.329 175.510 0.024 0.000 1.001 49 N CA -0.295 52.780 53.050 0.042 0.000 0.926 49 N CB 1.337 39.794 38.487 -0.049 0.000 1.130 49 N HN 0.294 nan 8.380 nan 0.000 0.510 50 V N 2.803 122.752 119.914 0.058 0.000 2.320 50 V HA 0.387 4.527 4.120 0.034 0.000 0.265 50 V C 1.359 177.450 176.094 -0.005 0.000 1.048 50 V CA -0.070 62.208 62.300 -0.036 0.000 0.865 50 V CB 0.421 32.111 31.823 -0.222 0.000 1.043 50 V HN 0.845 nan 8.190 nan 0.000 0.474 51 G N 3.929 112.699 108.800 -0.050 0.000 2.203 51 G HA2 -0.040 3.940 3.960 0.034 0.000 0.263 51 G HA3 -0.040 3.940 3.960 0.034 0.000 0.263 51 G C 1.059 175.923 174.900 -0.060 0.000 1.012 51 G CA 0.573 45.642 45.100 -0.050 0.000 0.749 51 G HN 2.080 nan 8.290 nan 0.000 0.512 52 G N -3.089 105.643 108.800 -0.114 0.000 2.184 52 G HA2 0.032 4.013 3.960 0.034 0.000 0.206 52 G HA3 0.032 4.013 3.960 0.034 0.000 0.206 52 G C 0.174 174.924 174.900 -0.251 0.000 0.995 52 G CA 0.539 45.533 45.100 -0.175 0.000 0.651 52 G HN 1.556 nan 8.290 nan 0.000 0.511 53 T N 0.988 115.439 114.554 -0.171 0.000 2.797 53 T HA 0.602 4.972 4.350 0.034 0.000 0.279 53 T C -0.801 173.818 174.700 -0.135 0.000 0.991 53 T CA -0.296 61.714 62.100 -0.150 0.000 0.979 53 T CB 1.366 70.228 68.868 -0.012 0.000 0.943 53 T HN 0.190 nan 8.240 nan 0.000 0.444 54 Y N 2.035 122.323 120.300 -0.020 0.000 2.304 54 Y HA 0.538 5.107 4.550 0.032 0.000 0.328 54 Y C -0.154 175.686 175.900 -0.099 0.000 1.123 54 Y CA -0.860 57.267 58.100 0.046 0.000 1.218 54 Y CB 0.563 39.034 38.460 0.018 0.000 1.207 54 Y HN 0.536 nan 8.280 nan 0.000 0.495 55 F N 3.233 123.375 119.950 0.320 0.000 2.532 55 F HA 0.539 5.080 4.527 0.023 0.000 0.321 55 F C -0.799 175.159 175.800 0.264 0.000 1.089 55 F CA -1.085 57.086 58.000 0.284 0.000 0.926 55 F CB 1.669 40.894 39.000 0.376 0.000 1.168 55 F HN 0.218 nan 8.300 nan 0.000 0.459 56 L N 2.472 123.921 121.223 0.377 0.000 2.333 56 L HA 0.787 5.147 4.340 0.034 0.000 0.280 56 L C -0.367 176.733 176.870 0.383 0.000 1.004 56 L CA 0.342 55.380 54.840 0.330 0.000 0.820 56 L CB 1.715 43.894 42.059 0.199 0.000 1.247 56 L HN 0.715 nan 8.230 nan 0.000 0.416 57 T N 1.648 116.438 114.554 0.393 0.000 2.618 57 T HA 0.757 5.127 4.350 0.034 0.000 0.293 57 T C -0.849 173.956 174.700 0.175 0.000 1.093 57 T CA 0.298 62.568 62.100 0.284 0.000 1.061 57 T CB 1.345 70.323 68.868 0.183 0.000 1.498 57 T HN 0.850 nan 8.240 nan 0.000 0.494 58 T N -0.989 113.529 114.554 -0.060 0.000 2.907 58 T HA 0.550 4.920 4.350 0.034 0.000 0.290 58 T C 0.884 175.494 174.700 -0.150 0.000 1.066 58 T CA -0.868 61.076 62.100 -0.260 0.000 1.012 58 T CB 1.681 70.221 68.868 -0.547 0.000 1.184 58 T HN 0.557 nan 8.240 nan 0.000 0.522 59 R N 0.351 120.751 120.500 -0.167 0.000 2.115 59 R HA -0.104 4.257 4.340 0.034 0.000 0.230 59 R C 2.708 178.936 176.300 -0.121 0.000 1.111 59 R CA 1.718 57.743 56.100 -0.126 0.000 0.976 59 R CB -0.295 29.932 30.300 -0.122 0.000 0.870 59 R HN 0.847 nan 8.270 nan 0.000 0.445 60 Q N -0.131 119.578 119.800 -0.151 0.000 2.152 60 Q HA -0.151 4.209 4.340 0.034 0.000 0.206 60 Q C 1.233 177.179 176.000 -0.090 0.000 0.985 60 Q CA 1.928 57.662 55.803 -0.116 0.000 0.863 60 Q CB -0.427 28.232 28.738 -0.131 0.000 0.904 60 Q HN 0.142 nan 8.270 nan 0.000 0.422 61 T N 1.795 116.289 114.554 -0.100 0.000 2.770 61 T HA 0.079 4.450 4.350 0.034 0.000 0.258 61 T C 1.884 176.554 174.700 -0.050 0.000 1.039 61 T CA 0.833 62.886 62.100 -0.079 0.000 1.143 61 T CB -0.112 68.709 68.868 -0.079 0.000 0.866 61 T HN 0.176 nan 8.240 nan 0.000 0.428 62 L N 0.659 121.856 121.223 -0.044 0.000 2.275 62 L HA -0.007 4.354 4.340 0.034 0.000 0.215 62 L C 1.970 178.843 176.870 0.006 0.000 1.119 62 L CA 0.517 55.342 54.840 -0.026 0.000 0.790 62 L CB -0.453 41.577 42.059 -0.049 0.000 0.919 62 L HN 0.373 nan 8.230 nan 0.000 0.443 63 c N -0.727 117.872 118.600 -0.000 0.000 2.626 63 c HA 0.062 4.652 4.570 0.034 0.000 0.266 63 c C 2.553 176.764 174.090 0.203 0.000 1.317 63 c CA -0.234 56.153 56.329 0.096 0.000 1.716 63 c CB -1.186 41.324 42.510 0.001 0.000 1.819 63 c HN 0.402 nan 8.230 nan 0.000 0.578 64 R N 0.874 121.429 120.500 0.092 0.000 2.148 64 R HA -0.040 4.320 4.340 0.034 0.000 0.223 64 R C 0.267 176.588 176.300 0.035 0.000 1.088 64 R CA 0.875 56.999 56.100 0.041 0.000 0.985 64 R CB 0.019 30.305 30.300 -0.023 0.000 0.880 64 R HN 0.395 nan 8.270 nan 0.000 0.451 65 D N -0.458 119.980 120.400 0.063 0.000 2.454 65 D HA 0.163 4.824 4.640 0.034 0.000 0.247 65 D C -2.120 174.096 176.300 -0.140 0.000 1.129 65 D CA -2.416 51.578 54.000 -0.009 0.000 0.877 65 D CB 1.796 42.626 40.800 0.050 0.000 1.082 65 D HN -0.188 nan 8.370 nan 0.000 0.537 66 P HA -0.052 nan 4.420 nan 0.000 0.222 66 P C 0.657 177.608 177.300 -0.582 0.000 1.147 66 P CA 0.928 63.348 63.100 -1.132 0.000 0.790 66 P CB 0.359 31.583 31.700 -0.794 0.000 0.780 67 K N -1.007 119.244 120.400 -0.248 0.000 2.404 67 K HA 0.146 4.487 4.320 0.034 0.000 0.194 67 K C 0.847 177.434 176.600 -0.023 0.000 1.023 67 K CA 0.018 56.236 56.287 -0.115 0.000 1.094 67 K CB 0.171 32.624 32.500 -0.078 0.000 0.841 67 K HN 0.048 nan 8.250 nan 0.000 0.523 68 S N 0.016 115.728 115.700 0.020 0.000 2.610 68 S HA 0.088 4.579 4.470 0.034 0.000 0.273 68 S C 0.904 175.589 174.600 0.143 0.000 1.274 68 S CA -0.773 57.494 58.200 0.111 0.000 1.023 68 S CB 0.494 63.783 63.200 0.149 0.000 0.962 68 S HN 0.265 nan 8.310 nan 0.000 0.523 69 F N 4.003 123.967 119.950 0.023 0.000 2.147 69 F HA -0.137 4.409 4.527 0.032 0.000 0.301 69 F C 1.472 177.309 175.800 0.062 0.000 1.084 69 F CA 1.861 59.861 58.000 0.000 0.000 1.268 69 F CB -0.425 38.512 39.000 -0.104 0.000 1.009 69 F HN 0.643 nan 8.300 nan 0.000 0.486 70 L N -1.146 120.072 121.223 -0.008 0.000 2.265 70 L HA -0.234 4.126 4.340 0.034 0.000 0.215 70 L C 2.206 178.971 176.870 -0.176 0.000 1.117 70 L CA 1.059 55.807 54.840 -0.153 0.000 0.782 70 L CB -1.025 41.053 42.059 0.032 0.000 0.914 70 L HN 0.210 nan 8.230 nan 0.000 0.441 71 Y N 1.135 121.323 120.300 -0.186 0.000 2.274 71 Y HA -0.226 4.344 4.550 0.033 0.000 0.290 71 Y C 2.643 178.415 175.900 -0.213 0.000 1.145 71 Y CA 1.402 59.407 58.100 -0.157 0.000 1.203 71 Y CB -0.124 38.281 38.460 -0.092 0.000 0.984 71 Y HN 0.033 nan 8.280 nan 0.000 0.533 72 R N -1.062 119.284 120.500 -0.256 0.000 2.152 72 R HA -0.151 4.209 4.340 0.034 0.000 0.232 72 R C 1.731 177.764 176.300 -0.445 0.000 1.117 72 R CA 1.316 57.221 56.100 -0.325 0.000 0.981 72 R CB -0.302 29.794 30.300 -0.339 0.000 0.870 72 R HN 0.274 nan 8.270 nan 0.000 0.451 73 L N -0.072 120.800 121.223 -0.584 0.000 2.095 73 L HA -0.117 4.243 4.340 0.034 0.000 0.204 73 L C 2.573 179.218 176.870 -0.374 0.000 1.080 73 L CA 1.184 55.626 54.840 -0.663 0.000 0.759 73 L CB -1.073 40.536 42.059 -0.749 0.000 0.914 73 L HN 0.282 nan 8.230 nan 0.000 0.439 74 c N 0.003 118.384 118.600 -0.364 0.000 2.385 74 c HA -0.240 4.350 4.570 0.034 0.000 0.275 74 c C 2.681 176.564 174.090 -0.344 0.000 1.207 74 c CA 1.089 57.205 56.329 -0.356 0.000 1.760 74 c CB -0.637 41.536 42.510 -0.561 0.000 2.051 74 c HN 0.566 nan 8.230 nan 0.000 0.467 75 Q N 0.176 119.727 119.800 -0.416 0.000 2.403 75 Q HA 0.262 4.622 4.340 0.034 0.000 0.203 75 Q C 1.346 177.257 176.000 -0.148 0.000 0.932 75 Q CA 0.933 56.559 55.803 -0.295 0.000 0.945 75 Q CB -0.327 28.228 28.738 -0.306 0.000 1.045 75 Q HN 0.904 nan 8.270 nan 0.000 0.511 76 A N 2.413 125.163 122.820 -0.117 0.000 2.610 76 A HA -0.193 4.147 4.320 0.034 0.000 0.299 76 A C -0.114 177.477 177.584 0.010 0.000 1.487 76 A CA 0.693 52.741 52.037 0.018 0.000 0.743 76 A CB -1.993 17.038 19.000 0.051 0.000 1.070 76 A HN 0.337 nan 8.150 nan 0.000 0.439 77 D N 0.401 120.774 120.400 -0.045 0.000 2.479 77 D HA 0.146 4.806 4.640 0.034 0.000 0.257 77 D C -0.056 176.264 176.300 0.034 0.000 1.230 77 D CA -0.726 53.259 54.000 -0.025 0.000 0.912 77 D CB 0.709 41.469 40.800 -0.067 0.000 1.130 77 D HN 0.354 nan 8.370 nan 0.000 0.515 78 P HA -0.161 nan 4.420 nan 0.000 0.219 78 P C 0.807 178.141 177.300 0.057 0.000 1.146 78 P CA 0.889 64.017 63.100 0.046 0.000 0.808 78 P CB 0.137 31.855 31.700 0.030 0.000 0.779 79 D N -0.192 120.240 120.400 0.053 0.000 2.363 79 D HA -0.070 4.590 4.640 0.034 0.000 0.220 79 D C 1.666 178.020 176.300 0.090 0.000 0.994 79 D CA 0.346 54.382 54.000 0.061 0.000 0.890 79 D CB -0.666 40.165 40.800 0.051 0.000 0.906 79 D HN 0.237 nan 8.370 nan 0.000 0.530 80 L N 0.186 121.478 121.223 0.114 0.000 2.509 80 L HA 0.005 4.365 4.340 0.034 0.000 0.222 80 L C 1.599 178.609 176.870 0.232 0.000 1.123 80 L CA 0.138 55.090 54.840 0.187 0.000 0.856 80 L CB -0.141 42.023 42.059 0.175 0.000 0.985 80 L HN -0.182 nan 8.230 nan 0.000 0.456 81 D N 0.549 121.045 120.400 0.159 0.000 2.172 81 D HA -0.214 4.446 4.640 0.034 0.000 0.196 81 D C 2.288 178.626 176.300 0.063 0.000 0.999 81 D CA 2.002 56.058 54.000 0.094 0.000 0.856 81 D CB -0.011 40.824 40.800 0.059 0.000 0.934 81 D HN 0.371 nan 8.370 nan 0.000 0.453 82 S N -0.383 115.362 115.700 0.075 0.000 2.522 82 S HA -0.065 4.426 4.470 0.034 0.000 0.227 82 S C 0.769 175.413 174.600 0.073 0.000 0.986 82 S CA 0.240 58.476 58.200 0.059 0.000 0.929 82 S CB 0.204 63.436 63.200 0.054 0.000 0.769 82 S HN -0.043 nan 8.310 nan 0.000 0.529 83 D N 2.184 122.653 120.400 0.115 0.000 3.168 83 D HA 0.363 5.023 4.640 0.034 0.000 0.255 83 D C -0.441 175.943 176.300 0.139 0.000 1.314 83 D CA 0.150 54.234 54.000 0.141 0.000 0.900 83 D CB 0.212 41.131 40.800 0.198 0.000 1.072 83 D HN 0.503 nan 8.370 nan 0.000 0.487 84 K N 0.887 121.320 120.400 0.056 0.000 2.375 84 K HA 0.222 4.563 4.320 0.034 0.000 0.249 84 K C -0.233 176.380 176.600 0.022 0.000 0.942 84 K CA -0.938 55.343 56.287 -0.008 0.000 0.806 84 K CB 2.134 34.554 32.500 -0.133 0.000 1.227 84 K HN -0.012 nan 8.250 nan 0.000 0.430 85 D N 0.569 120.998 120.400 0.048 0.000 2.511 85 D HA -0.049 4.611 4.640 0.034 0.000 0.276 85 D C 0.935 177.257 176.300 0.036 0.000 1.220 85 D CA -0.296 53.742 54.000 0.064 0.000 1.077 85 D CB 0.410 41.282 40.800 0.120 0.000 1.126 85 D HN 0.554 nan 8.370 nan 0.000 0.583 86 E N -0.770 119.455 120.200 0.041 0.000 2.333 86 E HA -0.179 4.191 4.350 0.034 0.000 0.198 86 E C 1.289 177.886 176.600 -0.005 0.000 1.007 86 E CA 1.524 57.933 56.400 0.015 0.000 0.845 86 E CB -0.985 28.726 29.700 0.018 0.000 0.766 86 E HN 0.598 nan 8.360 nan 0.000 0.507 87 T N -3.391 111.162 114.554 -0.002 0.000 3.107 87 T HA 0.364 4.734 4.350 0.034 0.000 0.249 87 T C 1.475 176.138 174.700 -0.062 0.000 1.096 87 T CA 0.565 62.629 62.100 -0.061 0.000 1.012 87 T CB 0.028 68.799 68.868 -0.162 0.000 0.977 87 T HN 0.357 nan 8.240 nan 0.000 0.527 88 G N 1.038 109.811 108.800 -0.045 0.000 2.159 88 G HA2 -0.059 3.922 3.960 0.034 0.000 0.256 88 G HA3 -0.059 3.922 3.960 0.034 0.000 0.256 88 G C 0.271 175.100 174.900 -0.117 0.000 0.977 88 G CA -0.107 44.940 45.100 -0.089 0.000 0.652 88 G HN 1.212 nan 8.290 nan 0.000 0.531 89 A N -0.263 122.553 122.820 -0.006 0.000 2.388 89 A HA 0.666 5.006 4.320 0.034 0.000 0.257 89 A C 0.100 177.719 177.584 0.059 0.000 1.095 89 A CA -0.416 51.677 52.037 0.094 0.000 0.791 89 A CB 0.287 19.497 19.000 0.350 0.000 1.029 89 A HN 0.599 nan 8.150 nan 0.000 0.489 90 Y N 1.444 121.835 120.300 0.152 0.000 2.526 90 Y HA 0.224 4.794 4.550 0.033 0.000 0.330 90 Y C 0.576 176.560 175.900 0.140 0.000 1.156 90 Y CA 0.506 58.686 58.100 0.132 0.000 1.419 90 Y CB 0.403 38.934 38.460 0.118 0.000 1.250 90 Y HN 0.451 nan 8.280 nan 0.000 0.540 91 L N 5.897 127.287 121.223 0.279 0.000 2.319 91 L HA 0.387 4.748 4.340 0.034 0.000 0.280 91 L C -0.422 176.559 176.870 0.186 0.000 1.099 91 L CA -0.038 54.909 54.840 0.179 0.000 0.828 91 L CB 0.349 42.484 42.059 0.126 0.000 1.150 91 L HN 0.524 nan 8.230 nan 0.000 0.442 92 I N 2.662 123.296 120.570 0.106 0.000 2.499 92 I HA 0.143 4.334 4.170 0.034 0.000 0.288 92 I C -0.523 175.556 176.117 -0.063 0.000 1.048 92 I CA -0.462 60.875 61.300 0.062 0.000 1.062 92 I CB 2.320 40.375 38.000 0.092 0.000 1.238 92 I HN 0.461 nan 8.210 nan 0.000 0.426 93 D N 6.974 127.294 120.400 -0.132 0.000 2.845 93 D HA 0.192 4.853 4.640 0.034 0.000 0.235 93 D C -0.258 175.853 176.300 -0.315 0.000 1.158 93 D CA -0.015 53.878 54.000 -0.178 0.000 0.990 93 D CB 0.144 40.854 40.800 -0.149 0.000 1.094 93 D HN 0.242 nan 8.370 nan 0.000 0.486 94 R N 0.514 120.845 120.500 -0.281 0.000 2.855 94 R HA 0.286 4.646 4.340 0.034 0.000 0.266 94 R C -0.648 175.581 176.300 -0.119 0.000 1.034 94 R CA -0.784 55.130 56.100 -0.311 0.000 0.944 94 R CB 0.550 30.586 30.300 -0.439 0.000 1.219 94 R HN 0.187 nan 8.270 nan 0.000 0.474 95 D N 3.079 123.460 120.400 -0.032 0.000 2.371 95 D HA 0.078 4.738 4.640 0.034 0.000 0.256 95 D C -1.377 174.998 176.300 0.125 0.000 1.193 95 D CA -1.374 52.669 54.000 0.072 0.000 0.881 95 D CB 1.289 42.206 40.800 0.196 0.000 1.143 95 D HN 0.090 nan 8.370 nan 0.000 0.473 96 P HA -0.106 nan 4.420 nan 0.000 0.225 96 P C 1.280 178.775 177.300 0.325 0.000 1.156 96 P CA 0.910 64.195 63.100 0.309 0.000 0.787 96 P CB 0.018 31.959 31.700 0.402 0.000 0.802 97 T N -3.774 110.820 114.554 0.067 0.000 2.867 97 T HA -0.145 4.225 4.350 0.034 0.000 0.268 97 T C 1.688 176.287 174.700 -0.168 0.000 1.057 97 T CA 0.961 62.995 62.100 -0.110 0.000 1.136 97 T CB -1.355 67.296 68.868 -0.363 0.000 0.874 97 T HN 0.117 nan 8.240 nan 0.000 0.466 98 Y N -0.668 119.738 120.300 0.177 0.000 2.511 98 Y HA 0.377 4.949 4.550 0.038 0.000 0.279 98 Y C 1.816 177.843 175.900 0.211 0.000 1.157 98 Y CA -0.600 57.595 58.100 0.158 0.000 1.300 98 Y CB -0.193 38.340 38.460 0.121 0.000 1.052 98 Y HN 0.254 nan 8.280 nan 0.000 0.529 99 F N 0.286 120.317 119.950 0.135 0.000 2.259 99 F HA 0.002 4.552 4.527 0.038 0.000 0.298 99 F C 2.281 178.048 175.800 -0.055 0.000 1.088 99 F CA 0.910 58.892 58.000 -0.030 0.000 1.358 99 F CB -0.233 38.564 39.000 -0.339 0.000 1.040 99 F HN 0.046 nan 8.300 nan 0.000 0.505 100 G N 1.204 110.029 108.800 0.042 0.000 2.529 100 G HA2 -0.272 3.709 3.960 0.034 0.000 0.219 100 G HA3 -0.272 3.709 3.960 0.034 0.000 0.219 100 G C -0.885 173.961 174.900 -0.091 0.000 1.177 100 G CA 1.028 46.142 45.100 0.024 0.000 0.773 100 G HN 0.289 nan 8.290 nan 0.000 0.573 101 P HA 0.025 nan 4.420 nan 0.000 0.219 101 P C 2.072 179.352 177.300 -0.033 0.000 1.150 101 P CA 0.517 63.629 63.100 0.019 0.000 0.814 101 P CB 0.014 31.764 31.700 0.083 0.000 0.787 102 V N -0.248 119.600 119.914 -0.111 0.000 2.270 102 V HA -0.207 3.933 4.120 0.034 0.000 0.245 102 V C 2.355 178.286 176.094 -0.272 0.000 1.043 102 V CA 1.570 63.791 62.300 -0.132 0.000 1.014 102 V CB -1.301 30.469 31.823 -0.089 0.000 0.645 102 V HN 0.053 nan 8.190 nan 0.000 0.447 103 L N 0.791 121.609 121.223 -0.674 0.000 2.083 103 L HA -0.146 4.215 4.340 0.034 0.000 0.209 103 L C 2.104 178.778 176.870 -0.326 0.000 1.083 103 L CA 2.013 56.483 54.840 -0.617 0.000 0.752 103 L CB -1.035 40.456 42.059 -0.945 0.000 0.899 103 L HN 0.304 nan 8.230 nan 0.000 0.433 104 N N -1.469 117.067 118.700 -0.274 0.000 2.166 104 N HA -0.270 4.490 4.740 0.034 0.000 0.186 104 N C 1.849 177.054 175.510 -0.508 0.000 1.019 104 N CA 1.431 54.269 53.050 -0.352 0.000 0.856 104 N CB -0.419 37.970 38.487 -0.162 0.000 0.993 104 N HN 0.572 nan 8.380 nan 0.000 0.426 105 Y N 1.053 121.177 120.300 -0.293 0.000 2.165 105 Y HA -0.109 4.458 4.550 0.028 0.000 0.286 105 Y C 1.932 177.728 175.900 -0.173 0.000 1.155 105 Y CA 1.492 59.491 58.100 -0.168 0.000 1.164 105 Y CB -0.374 38.043 38.460 -0.072 0.000 0.978 105 Y HN 0.061 nan 8.280 nan 0.000 0.513 106 L N -0.390 120.708 121.223 -0.208 0.000 2.141 106 L HA -0.200 4.160 4.340 0.034 0.000 0.209 106 L C 2.564 179.271 176.870 -0.271 0.000 1.094 106 L CA 1.349 56.047 54.840 -0.237 0.000 0.763 106 L CB -0.468 41.525 42.059 -0.111 0.000 0.908 106 L HN 0.164 nan 8.230 nan 0.000 0.437 107 R N -0.445 119.867 120.500 -0.313 0.000 2.066 107 R HA -0.134 4.226 4.340 0.034 0.000 0.232 107 R C 1.595 177.772 176.300 -0.204 0.000 1.131 107 R CA 1.675 57.621 56.100 -0.257 0.000 0.955 107 R CB -0.141 29.997 30.300 -0.270 0.000 0.851 107 R HN 0.594 nan 8.270 nan 0.000 0.432 108 H N -3.731 115.259 119.070 -0.133 0.000 3.230 108 H HA 0.379 4.948 4.556 0.023 0.000 0.259 108 H C 0.841 176.068 175.328 -0.169 0.000 1.195 108 H CA -0.034 55.944 56.048 -0.118 0.000 1.112 108 H CB 0.474 30.201 29.762 -0.058 0.000 1.638 108 H HN 0.264 nan 8.280 nan 0.000 0.624 109 G N 0.739 109.436 108.800 -0.171 0.000 2.184 109 G HA2 -0.281 3.700 3.960 0.034 0.000 0.264 109 G HA3 -0.281 3.700 3.960 0.034 0.000 0.264 109 G C -0.070 174.848 174.900 0.029 0.000 0.975 109 G CA 0.303 45.212 45.100 -0.319 0.000 0.642 109 G HN 0.413 nan 8.290 nan 0.000 0.536 110 K N -0.219 120.387 120.400 0.344 0.000 2.207 110 K HA 0.627 4.967 4.320 0.034 0.000 0.255 110 K C -0.508 176.353 176.600 0.434 0.000 0.941 110 K CA -1.101 55.378 56.287 0.321 0.000 0.825 110 K CB 2.479 35.035 32.500 0.092 0.000 1.119 110 K HN 0.218 nan 8.250 nan 0.000 0.430 111 L N 2.925 124.333 121.223 0.309 0.000 2.260 111 L HA 0.271 4.632 4.340 0.034 0.000 0.289 111 L C -1.091 175.872 176.870 0.155 0.000 1.057 111 L CA -0.265 54.702 54.840 0.211 0.000 0.811 111 L CB 0.978 43.093 42.059 0.093 0.000 1.184 111 L HN 0.288 nan 8.230 nan 0.000 0.429 112 V N 7.133 127.143 119.914 0.161 0.000 2.525 112 V HA 0.517 4.657 4.120 0.034 0.000 0.299 112 V C -0.242 175.913 176.094 0.103 0.000 1.034 112 V CA -0.417 61.955 62.300 0.119 0.000 0.863 112 V CB 1.632 33.535 31.823 0.134 0.000 0.999 112 V HN 0.618 nan 8.190 nan 0.000 0.423 113 I N 4.260 124.879 120.570 0.082 0.000 2.478 113 I HA 0.430 4.621 4.170 0.034 0.000 0.287 113 I C -0.266 175.894 176.117 0.071 0.000 1.042 113 I CA -0.648 60.702 61.300 0.084 0.000 1.067 113 I CB 2.118 40.169 38.000 0.084 0.000 1.233 113 I HN 0.516 nan 8.210 nan 0.000 0.431 114 N N 5.253 123.995 118.700 0.070 0.000 2.416 114 N HA 0.077 4.838 4.740 0.034 0.000 0.246 114 N C 0.786 176.329 175.510 0.057 0.000 1.260 114 N CA 0.040 53.124 53.050 0.056 0.000 0.897 114 N CB 0.972 39.489 38.487 0.050 0.000 1.110 114 N HN 0.513 nan 8.380 nan 0.000 0.439 115 K N 0.175 120.602 120.400 0.045 0.000 2.280 115 K HA -0.124 4.216 4.320 0.034 0.000 0.202 115 K C 0.390 177.019 176.600 0.048 0.000 1.047 115 K CA 1.097 57.410 56.287 0.043 0.000 0.942 115 K CB 0.028 32.548 32.500 0.033 0.000 0.739 115 K HN 0.578 nan 8.250 nan 0.000 0.457 116 D N 0.228 120.656 120.400 0.047 0.000 2.336 116 D HA 0.004 4.665 4.640 0.034 0.000 0.228 116 D C -0.315 176.024 176.300 0.066 0.000 1.120 116 D CA -0.094 53.935 54.000 0.047 0.000 0.839 116 D CB 0.028 40.847 40.800 0.032 0.000 0.932 116 D HN -0.050 nan 8.370 nan 0.000 0.509 117 L N 1.016 122.296 121.223 0.094 0.000 2.376 117 L HA 0.610 4.970 4.340 0.034 0.000 0.275 117 L C -0.648 176.345 176.870 0.204 0.000 0.987 117 L CA -1.013 53.924 54.840 0.162 0.000 0.828 117 L CB 1.775 43.924 42.059 0.149 0.000 1.249 117 L HN 0.058 nan 8.230 nan 0.000 0.409 118 A N 3.642 126.628 122.820 0.277 0.000 2.492 118 A HA 0.217 4.558 4.320 0.034 0.000 0.254 118 A C 1.001 178.632 177.584 0.078 0.000 1.091 118 A CA 0.006 52.126 52.037 0.139 0.000 0.768 118 A CB -0.049 19.003 19.000 0.086 0.000 1.028 118 A HN 0.927 nan 8.150 nan 0.000 0.498 119 E N 1.644 121.869 120.200 0.040 0.000 2.160 119 E HA -0.216 4.155 4.350 0.034 0.000 0.195 119 E C 1.260 177.830 176.600 -0.051 0.000 0.991 119 E CA 1.744 58.153 56.400 0.014 0.000 0.810 119 E CB 0.014 29.721 29.700 0.011 0.000 0.742 119 E HN 0.854 nan 8.360 nan 0.000 0.466 120 E N -0.149 120.004 120.200 -0.079 0.000 2.153 120 E HA -0.136 4.235 4.350 0.034 0.000 0.194 120 E C 2.009 178.457 176.600 -0.253 0.000 0.988 120 E CA 1.148 57.474 56.400 -0.125 0.000 0.811 120 E CB -0.402 29.237 29.700 -0.102 0.000 0.746 120 E HN 0.364 nan 8.360 nan 0.000 0.466 121 G N 0.083 108.598 108.800 -0.474 0.000 2.394 121 G HA2 -0.192 3.788 3.960 0.034 0.000 0.215 121 G HA3 -0.192 3.788 3.960 0.034 0.000 0.215 121 G C 1.694 176.233 174.900 -0.602 0.000 1.165 121 G CA 0.723 45.157 45.100 -1.110 0.000 0.784 121 G HN 0.197 nan 8.290 nan 0.000 0.535 122 V N 0.847 120.636 119.914 -0.209 0.000 2.407 122 V HA -0.122 4.018 4.120 0.034 0.000 0.248 122 V C 2.660 178.753 176.094 -0.001 0.000 1.055 122 V CA 1.492 63.814 62.300 0.036 0.000 1.049 122 V CB -0.479 31.399 31.823 0.092 0.000 0.662 122 V HN 0.341 nan 8.190 nan 0.000 0.455 123 L N 0.401 121.591 121.223 -0.054 0.000 2.012 123 L HA -0.161 4.199 4.340 0.034 0.000 0.210 123 L C 2.503 179.357 176.870 -0.027 0.000 1.073 123 L CA 1.993 56.809 54.840 -0.039 0.000 0.748 123 L CB -0.873 41.155 42.059 -0.053 0.000 0.891 123 L HN 0.256 nan 8.230 nan 0.000 0.431 124 E N -0.120 120.037 120.200 -0.072 0.000 2.118 124 E HA -0.198 4.172 4.350 0.034 0.000 0.195 124 E C 2.110 178.716 176.600 0.011 0.000 0.992 124 E CA 1.174 57.541 56.400 -0.055 0.000 0.804 124 E CB -0.187 29.444 29.700 -0.115 0.000 0.741 124 E HN 0.589 nan 8.360 nan 0.000 0.458 125 E N 0.448 120.686 120.200 0.063 0.000 2.072 125 E HA -0.030 4.341 4.350 0.034 0.000 0.190 125 E C 2.033 178.828 176.600 0.325 0.000 0.982 125 E CA 0.932 57.462 56.400 0.217 0.000 0.803 125 E CB -0.394 29.544 29.700 0.396 0.000 0.755 125 E HN 0.206 nan 8.360 nan 0.000 0.453 126 A N 1.624 124.571 122.820 0.212 0.000 1.940 126 A HA -0.232 4.108 4.320 0.034 0.000 0.219 126 A C 2.062 179.720 177.584 0.124 0.000 1.176 126 A CA 1.672 53.809 52.037 0.166 0.000 0.631 126 A CB -0.461 18.560 19.000 0.035 0.000 0.814 126 A HN 0.232 nan 8.150 nan 0.000 0.446 127 E N -1.442 118.802 120.200 0.074 0.000 2.047 127 E HA -0.164 4.206 4.350 0.034 0.000 0.191 127 E C 1.797 178.411 176.600 0.024 0.000 0.987 127 E CA 1.289 57.711 56.400 0.037 0.000 0.799 127 E CB -0.297 29.412 29.700 0.015 0.000 0.752 127 E HN 0.711 nan 8.360 nan 0.000 0.449 128 F N 0.562 120.428 119.950 -0.140 0.000 2.095 128 F HA -0.233 4.313 4.527 0.033 0.000 0.298 128 F C 1.653 177.296 175.800 -0.262 0.000 1.104 128 F CA 1.511 59.339 58.000 -0.288 0.000 1.232 128 F CB -0.256 38.443 39.000 -0.503 0.000 0.987 128 F HN 0.002 nan 8.300 nan 0.000 0.475 129 Y N 0.093 120.414 120.300 0.035 0.000 2.546 129 Y HA 0.028 4.599 4.550 0.034 0.000 0.287 129 Y C 0.982 176.888 175.900 0.010 0.000 1.158 129 Y CA 0.508 58.625 58.100 0.028 0.000 1.307 129 Y CB -0.570 38.043 38.460 0.255 0.000 1.036 129 Y HN 0.165 nan 8.280 nan 0.000 0.532 130 N N 0.957 119.706 118.700 0.081 0.000 2.727 130 N HA -0.219 4.541 4.740 0.034 0.000 0.251 130 N C -1.201 174.354 175.510 0.075 0.000 1.040 130 N CA 0.303 53.378 53.050 0.043 0.000 0.712 130 N CB -1.450 37.035 38.487 -0.003 0.000 0.912 130 N HN 0.388 nan 8.380 nan 0.000 0.545 131 I N 1.089 121.717 120.570 0.097 0.000 2.313 131 I HA 0.121 4.311 4.170 0.034 0.000 0.286 131 I C 1.812 177.942 176.117 0.021 0.000 1.091 131 I CA -0.165 61.183 61.300 0.080 0.000 1.216 131 I CB 0.624 38.690 38.000 0.111 0.000 1.434 131 I HN 0.353 nan 8.210 nan 0.000 0.487 132 T N -0.130 114.436 114.554 0.019 0.000 2.867 132 T HA -0.161 4.209 4.350 0.034 0.000 0.268 132 T C 1.921 176.611 174.700 -0.017 0.000 1.057 132 T CA 1.452 63.550 62.100 -0.002 0.000 1.136 132 T CB -0.218 68.650 68.868 -0.000 0.000 0.874 132 T HN 0.596 nan 8.240 nan 0.000 0.466 133 S N 1.732 117.436 115.700 0.006 0.000 2.402 133 S HA 0.032 4.522 4.470 0.034 0.000 0.229 133 S C 1.954 176.477 174.600 -0.128 0.000 1.021 133 S CA 0.771 58.976 58.200 0.007 0.000 0.974 133 S CB -0.719 62.556 63.200 0.125 0.000 0.800 133 S HN 0.367 nan 8.310 nan 0.000 0.484 134 L N 1.522 122.570 121.223 -0.292 0.000 2.109 134 L HA 0.299 4.660 4.340 0.034 0.000 0.207 134 L C 2.080 178.806 176.870 -0.241 0.000 1.086 134 L CA 1.181 55.695 54.840 -0.543 0.000 0.760 134 L CB -0.615 41.019 42.059 -0.707 0.000 0.910 134 L HN 0.306 nan 8.230 nan 0.000 0.437 135 I N -0.237 120.256 120.570 -0.127 0.000 2.208 135 I HA -0.335 3.855 4.170 0.034 0.000 0.245 135 I C 2.556 178.635 176.117 -0.064 0.000 1.097 135 I CA 1.683 62.941 61.300 -0.069 0.000 1.363 135 I CB -0.402 37.577 38.000 -0.035 0.000 1.051 135 I HN 0.320 nan 8.210 nan 0.000 0.413 136 K N 1.412 121.776 120.400 -0.060 0.000 2.057 136 K HA -0.171 4.169 4.320 0.034 0.000 0.207 136 K C 2.192 178.766 176.600 -0.044 0.000 1.049 136 K CA 1.356 57.619 56.287 -0.041 0.000 0.931 136 K CB -0.086 32.399 32.500 -0.025 0.000 0.714 136 K HN 0.246 nan 8.250 nan 0.000 0.440 137 L N 0.590 121.770 121.223 -0.071 0.000 2.042 137 L HA -0.197 4.164 4.340 0.034 0.000 0.210 137 L C 2.384 179.226 176.870 -0.047 0.000 1.076 137 L CA 0.989 55.795 54.840 -0.057 0.000 0.749 137 L CB -0.373 41.634 42.059 -0.086 0.000 0.893 137 L HN 0.063 nan 8.230 nan 0.000 0.432 138 V N -0.372 119.502 119.914 -0.066 0.000 2.358 138 V HA -0.248 3.893 4.120 0.034 0.000 0.246 138 V C 2.443 178.520 176.094 -0.028 0.000 1.047 138 V CA 1.587 63.862 62.300 -0.042 0.000 1.035 138 V CB -0.508 31.288 31.823 -0.045 0.000 0.658 138 V HN 0.391 nan 8.190 nan 0.000 0.452 139 K N -0.063 120.319 120.400 -0.031 0.000 2.063 139 K HA -0.207 4.133 4.320 0.034 0.000 0.208 139 K C 1.911 178.502 176.600 -0.016 0.000 1.048 139 K CA 1.779 58.053 56.287 -0.023 0.000 0.928 139 K CB -0.301 32.186 32.500 -0.022 0.000 0.713 139 K HN 0.459 nan 8.250 nan 0.000 0.442 140 D N 0.666 121.057 120.400 -0.015 0.000 2.117 140 D HA -0.141 4.520 4.640 0.034 0.000 0.198 140 D C 1.815 178.113 176.300 -0.003 0.000 0.982 140 D CA 1.115 55.111 54.000 -0.007 0.000 0.828 140 D CB -0.022 40.775 40.800 -0.004 0.000 0.967 140 D HN -0.030 nan 8.370 nan 0.000 0.464 141 K N 0.949 121.347 120.400 -0.003 0.000 2.026 141 K HA -0.018 4.323 4.320 0.034 0.000 0.208 141 K C 2.071 178.673 176.600 0.002 0.000 1.048 141 K CA 0.727 57.016 56.287 0.003 0.000 0.929 141 K CB -0.563 31.941 32.500 0.006 0.000 0.713 141 K HN 0.126 nan 8.250 nan 0.000 0.439 142 I N 0.286 120.854 120.570 -0.003 0.000 2.264 142 I HA -0.290 3.901 4.170 0.034 0.000 0.248 142 I C 2.226 178.341 176.117 -0.003 0.000 1.111 142 I CA 1.253 62.550 61.300 -0.004 0.000 1.382 142 I CB -0.177 37.817 38.000 -0.011 0.000 1.060 142 I HN 0.151 nan 8.210 nan 0.000 0.418 143 R N 0.448 120.946 120.500 -0.004 0.000 2.115 143 R HA -0.112 4.248 4.340 0.034 0.000 0.230 143 R C 1.911 178.211 176.300 0.000 0.000 1.111 143 R CA 0.873 56.972 56.100 -0.003 0.000 0.976 143 R CB -0.120 30.177 30.300 -0.004 0.000 0.870 143 R HN 0.300 nan 8.270 nan 0.000 0.445 144 E N 0.649 120.850 120.200 0.002 0.000 2.418 144 E HA -0.037 4.334 4.350 0.034 0.000 0.197 144 E C 0.621 177.224 176.600 0.005 0.000 1.026 144 E CA 0.349 56.752 56.400 0.004 0.000 0.862 144 E CB -0.120 29.584 29.700 0.006 0.000 0.799 144 E HN 0.236 nan 8.360 nan 0.000 0.518 145 R N 0.000 120.503 120.500 0.005 0.000 2.786 145 R HA 0.000 4.360 4.340 0.034 0.000 0.208 145 R CA 0.000 56.103 56.100 0.005 0.000 0.921 145 R CB 0.000 30.303 30.300 0.005 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535