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 1syr_1_L DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.128 176.094 0.056 0.000 1.182 10 V CA 0.000 62.315 62.300 0.025 0.000 1.235 10 V CB 0.000 31.861 31.823 0.063 0.000 1.184 11 K N 6.269 126.710 120.400 0.068 0.000 2.416 11 K HA 0.455 4.775 4.320 -0.000 0.000 0.283 11 K C -0.510 176.146 176.600 0.093 0.000 1.037 11 K CA 0.067 56.395 56.287 0.068 0.000 0.995 11 K CB 0.479 33.015 32.500 0.059 0.000 0.938 11 K HN 0.670 nan 8.250 nan 0.000 0.475 12 I N 5.540 126.164 120.570 0.090 0.000 2.304 12 I HA 0.119 4.288 4.170 -0.000 0.000 0.291 12 I C -0.428 175.761 176.117 0.120 0.000 1.018 12 I CA -0.975 60.405 61.300 0.133 0.000 1.260 12 I CB 1.487 39.580 38.000 0.155 0.000 1.390 12 I HN 0.324 nan 8.210 nan 0.000 0.475 13 V N 5.524 125.517 119.914 0.133 0.000 2.546 13 V HA 0.158 4.277 4.120 -0.000 0.000 0.284 13 V C 1.093 177.246 176.094 0.098 0.000 1.050 13 V CA 0.006 62.378 62.300 0.119 0.000 0.981 13 V CB 1.390 33.313 31.823 0.166 0.000 0.990 13 V HN 0.923 nan 8.190 nan 0.000 0.474 14 T N -1.253 113.347 114.554 0.077 0.000 3.040 14 T HA 0.289 4.639 4.350 -0.000 0.000 0.266 14 T C 0.277 175.000 174.700 0.038 0.000 1.005 14 T CA 0.291 62.422 62.100 0.051 0.000 0.906 14 T CB 0.105 69.002 68.868 0.047 0.000 1.082 14 T HN 0.757 nan 8.240 nan 0.000 0.531 15 S N -0.116 115.616 115.700 0.053 0.000 2.547 15 S HA 0.445 4.915 4.470 -0.000 0.000 0.270 15 S C 0.489 175.132 174.600 0.071 0.000 1.150 15 S CA -0.791 57.436 58.200 0.045 0.000 0.850 15 S CB 2.261 65.487 63.200 0.042 0.000 1.118 15 S HN 0.094 nan 8.310 nan 0.000 0.461 16 Q N 1.697 121.527 119.800 0.050 0.000 2.050 16 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 16 Q C 2.126 178.202 176.000 0.127 0.000 0.980 16 Q CA 2.253 58.103 55.803 0.077 0.000 0.840 16 Q CB -0.806 27.954 28.738 0.037 0.000 0.898 16 Q HN 0.984 nan 8.270 nan 0.000 0.424 17 A N 0.530 123.397 122.820 0.079 0.000 1.986 17 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 17 A C 1.992 179.615 177.584 0.065 0.000 1.171 17 A CA 1.797 53.872 52.037 0.063 0.000 0.640 17 A CB -0.713 18.311 19.000 0.040 0.000 0.811 17 A HN 0.659 nan 8.150 nan 0.000 0.451 18 E N -1.578 118.671 120.200 0.082 0.000 2.076 18 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 18 E C 1.767 178.418 176.600 0.084 0.000 0.979 18 E CA 0.870 57.312 56.400 0.070 0.000 0.807 18 E CB -0.200 29.544 29.700 0.073 0.000 0.761 18 E HN 0.616 nan 8.360 nan 0.000 0.454 19 F N 2.194 122.127 119.950 -0.029 0.000 2.095 19 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 19 F C 1.705 177.451 175.800 -0.089 0.000 1.104 19 F CA 1.957 59.922 58.000 -0.059 0.000 1.232 19 F CB -0.123 38.857 39.000 -0.034 0.000 0.987 19 F HN 0.008 nan 8.300 nan 0.000 0.475 20 D N -0.550 119.896 120.400 0.076 0.000 2.117 20 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 20 D C 2.535 178.773 176.300 -0.104 0.000 0.987 20 D CA 1.437 55.419 54.000 -0.031 0.000 0.829 20 D CB -0.458 40.380 40.800 0.063 0.000 0.961 20 D HN 0.214 nan 8.370 nan 0.000 0.460 21 S N -0.311 115.353 115.700 -0.060 0.000 2.356 21 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 21 S C 2.071 176.609 174.600 -0.103 0.000 1.032 21 S CA 0.610 58.773 58.200 -0.060 0.000 1.005 21 S CB -0.150 63.034 63.200 -0.026 0.000 0.867 21 S HN 0.237 nan 8.310 nan 0.000 0.449 22 I N 0.576 121.061 120.570 -0.142 0.000 2.315 22 I HA -0.144 4.025 4.170 -0.000 0.000 0.248 22 I C 1.975 177.956 176.117 -0.225 0.000 1.117 22 I CA 1.017 62.222 61.300 -0.159 0.000 1.404 22 I CB -0.290 37.621 38.000 -0.148 0.000 1.071 22 I HN 0.238 nan 8.210 nan 0.000 0.419 23 I N -0.105 120.241 120.570 -0.374 0.000 2.315 23 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 23 I C 2.753 178.748 176.117 -0.203 0.000 1.117 23 I CA 1.166 62.230 61.300 -0.394 0.000 1.404 23 I CB -0.187 37.393 38.000 -0.700 0.000 1.071 23 I HN 0.163 nan 8.210 nan 0.000 0.419 24 S N 0.673 116.277 115.700 -0.159 0.000 2.343 24 S HA -0.235 4.235 4.470 -0.000 0.000 0.219 24 S C 1.583 176.146 174.600 -0.063 0.000 1.033 24 S CA 1.517 59.666 58.200 -0.086 0.000 1.014 24 S CB -0.247 62.915 63.200 -0.064 0.000 0.915 24 S HN 0.597 nan 8.310 nan 0.000 0.435 25 Q N 0.902 120.665 119.800 -0.062 0.000 2.297 25 Q HA 0.354 4.694 4.340 -0.000 0.000 0.265 25 Q C -0.807 175.169 176.000 -0.040 0.000 0.904 25 Q CA -0.187 55.591 55.803 -0.041 0.000 0.969 25 Q CB -0.263 28.456 28.738 -0.032 0.000 1.115 25 Q HN 0.323 nan 8.270 nan 0.000 0.433 26 N N 0.682 119.353 118.700 -0.048 0.000 2.369 26 N HA 0.086 4.825 4.740 -0.000 0.000 0.287 26 N C -0.054 175.438 175.510 -0.030 0.000 1.067 26 N CA -0.400 52.627 53.050 -0.037 0.000 0.888 26 N CB 1.989 40.448 38.487 -0.047 0.000 1.616 26 N HN 0.144 nan 8.380 nan 0.000 0.482 27 E N 0.954 121.145 120.200 -0.014 0.000 2.072 27 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 27 E C -0.026 176.563 176.600 -0.017 0.000 0.985 27 E CA 1.012 57.407 56.400 -0.008 0.000 0.801 27 E CB 0.428 30.131 29.700 0.004 0.000 0.750 27 E HN 0.436 nan 8.360 nan 0.000 0.452 28 L N 0.851 122.065 121.223 -0.015 0.000 2.406 28 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 28 L C -1.074 175.780 176.870 -0.027 0.000 0.980 28 L CA -0.677 54.143 54.840 -0.033 0.000 0.831 28 L CB 2.384 44.437 42.059 -0.012 0.000 1.253 28 L HN -0.264 nan 8.230 nan 0.000 0.406 29 V N 3.960 123.854 119.914 -0.034 0.000 2.638 29 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 29 V C -0.260 175.830 176.094 -0.007 0.000 1.052 29 V CA -0.611 61.670 62.300 -0.032 0.000 0.885 29 V CB 2.097 33.865 31.823 -0.092 0.000 0.999 29 V HN 0.575 nan 8.190 nan 0.000 0.424 30 I N 3.120 123.629 120.570 -0.101 0.000 2.392 30 I HA 0.818 4.987 4.170 -0.000 0.000 0.295 30 I C -0.248 175.914 176.117 0.075 0.000 0.985 30 I CA -0.785 60.493 61.300 -0.037 0.000 1.221 30 I CB 1.769 39.648 38.000 -0.203 0.000 1.366 30 I HN 0.407 nan 8.210 nan 0.000 0.467 31 V N 4.058 124.054 119.914 0.137 0.000 2.495 31 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 31 V C -1.162 174.834 176.094 -0.163 0.000 1.031 31 V CA -0.273 62.014 62.300 -0.023 0.000 0.871 31 V CB 1.727 33.455 31.823 -0.159 0.000 0.988 31 V HN 0.896 nan 8.190 nan 0.000 0.432 32 D N 6.097 126.337 120.400 -0.268 0.000 2.428 32 D HA 0.303 4.943 4.640 -0.000 0.000 0.221 32 D C -0.628 175.402 176.300 -0.451 0.000 1.123 32 D CA -0.194 53.456 54.000 -0.585 0.000 0.869 32 D CB 0.215 40.441 40.800 -0.957 0.000 1.032 32 D HN 0.382 nan 8.370 nan 0.000 0.506 33 F N 5.215 125.018 119.950 -0.245 0.000 2.466 33 F HA 0.241 4.768 4.527 -0.000 0.000 0.363 33 F C 0.328 176.019 175.800 -0.182 0.000 1.109 33 F CA -0.569 57.339 58.000 -0.153 0.000 1.161 33 F CB -0.150 38.758 39.000 -0.154 0.000 1.117 33 F HN 0.233 nan 8.300 nan 0.000 0.539 34 F N 1.323 121.168 119.950 -0.176 0.000 2.712 34 F HA 0.988 5.515 4.527 -0.000 0.000 0.367 34 F C -0.963 174.640 175.800 -0.329 0.000 1.132 34 F CA -1.878 55.960 58.000 -0.270 0.000 1.066 34 F CB 1.308 40.158 39.000 -0.250 0.000 1.416 34 F HN 0.428 nan 8.300 nan 0.000 0.515 35 A N 0.563 123.061 122.820 -0.537 0.000 2.582 35 A HA 0.484 4.804 4.320 -0.000 0.000 0.297 35 A C -0.109 177.134 177.584 -0.568 0.000 1.059 35 A CA -0.608 50.894 52.037 -0.892 0.000 0.705 35 A CB 1.124 19.147 19.000 -1.627 0.000 1.279 35 A HN 0.729 nan 8.150 nan 0.000 0.404 36 E N 1.270 121.255 120.200 -0.357 0.000 2.347 36 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 36 E C 1.213 177.791 176.600 -0.036 0.000 1.008 36 E CA 1.310 57.664 56.400 -0.077 0.000 0.852 36 E CB -0.001 29.719 29.700 0.034 0.000 0.783 36 E HN 0.883 nan 8.360 nan 0.000 0.505 37 W N 0.001 121.315 121.300 0.023 0.000 3.180 37 W HA 0.181 4.841 4.660 -0.000 0.000 0.254 37 W C 0.480 177.014 176.519 0.025 0.000 1.318 37 W CA -0.539 56.816 57.345 0.017 0.000 1.608 37 W CB -0.765 28.693 29.460 -0.003 0.000 1.124 37 W HN -0.054 nan 8.180 nan 0.000 0.694 38 C N 2.970 122.162 119.300 -0.179 0.000 2.264 38 C HA 0.644 5.104 4.460 -0.000 0.000 0.322 38 C C 2.035 177.013 174.990 -0.020 0.000 1.210 38 C CA 0.256 59.213 59.018 -0.103 0.000 1.539 38 C CB 0.071 27.551 27.740 -0.432 0.000 2.167 38 C HN 0.438 nan 8.230 nan 0.000 0.463 39 G N 6.408 115.241 108.800 0.055 0.000 2.491 39 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 39 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 39 G C -0.575 174.347 174.900 0.037 0.000 1.180 39 G CA 1.429 46.558 45.100 0.049 0.000 0.774 39 G HN 0.634 nan 8.290 nan 0.000 0.562 40 P HA -0.122 nan 4.420 nan 0.000 0.216 40 P C 2.030 179.356 177.300 0.044 0.000 1.157 40 P CA 1.607 64.735 63.100 0.045 0.000 0.880 40 P CB -0.321 31.409 31.700 0.051 0.000 0.791 41 C N -0.695 118.611 119.300 0.010 0.000 2.413 41 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 41 C C 2.523 177.523 174.990 0.017 0.000 1.248 41 C CA 0.871 59.891 59.018 0.003 0.000 1.742 41 C CB -1.610 26.107 27.740 -0.039 0.000 2.017 41 C HN 0.271 nan 8.230 nan 0.000 0.481 42 K N 0.337 120.747 120.400 0.017 0.000 2.097 42 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 42 K C 2.351 178.973 176.600 0.036 0.000 1.050 42 K CA 1.045 57.343 56.287 0.019 0.000 0.938 42 K CB -0.155 32.360 32.500 0.025 0.000 0.718 42 K HN 0.440 nan 8.250 nan 0.000 0.442 43 R N 0.213 120.742 120.500 0.047 0.000 2.115 43 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 43 R C 2.106 178.456 176.300 0.084 0.000 1.111 43 R CA 1.035 57.169 56.100 0.056 0.000 0.976 43 R CB -0.068 30.260 30.300 0.046 0.000 0.870 43 R HN 0.232 nan 8.270 nan 0.000 0.445 44 I N -0.160 120.478 120.570 0.113 0.000 3.860 44 I HA 0.055 4.225 4.170 -0.000 0.000 0.319 44 I C 1.796 178.060 176.117 0.246 0.000 1.279 44 I CA 0.119 61.532 61.300 0.189 0.000 1.220 44 I CB 0.188 38.328 38.000 0.233 0.000 1.027 44 I HN 0.070 nan 8.210 nan 0.000 0.428 45 A N 2.014 124.923 122.820 0.148 0.000 1.933 45 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 45 A C -0.217 177.473 177.584 0.177 0.000 1.175 45 A CA 1.347 53.462 52.037 0.131 0.000 0.628 45 A CB -1.818 17.172 19.000 -0.016 0.000 0.814 45 A HN 0.340 nan 8.150 nan 0.000 0.444 46 P HA -0.173 nan 4.420 nan 0.000 0.215 46 P C 1.443 178.854 177.300 0.185 0.000 1.157 46 P CA 1.018 64.198 63.100 0.133 0.000 0.868 46 P CB -0.179 31.593 31.700 0.120 0.000 0.788 47 F N -1.125 118.884 119.950 0.099 0.000 2.102 47 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 47 F C 2.428 178.327 175.800 0.165 0.000 1.105 47 F CA 1.344 59.408 58.000 0.107 0.000 1.239 47 F CB -1.099 37.963 39.000 0.102 0.000 0.991 47 F HN -0.163 nan 8.300 nan 0.000 0.474 48 Y N 0.993 121.381 120.300 0.146 0.000 2.181 48 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 48 Y C 2.593 178.531 175.900 0.063 0.000 1.146 48 Y CA 2.144 60.327 58.100 0.138 0.000 1.164 48 Y CB -0.569 38.048 38.460 0.262 0.000 0.982 48 Y HN 0.137 nan 8.280 nan 0.000 0.515 49 E N 0.146 120.402 120.200 0.094 0.000 2.077 49 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 49 E C 1.970 178.446 176.600 -0.207 0.000 0.989 49 E CA 1.481 57.846 56.400 -0.059 0.000 0.800 49 E CB 0.019 29.721 29.700 0.003 0.000 0.746 49 E HN 0.450 nan 8.360 nan 0.000 0.452 50 E N 0.062 120.147 120.200 -0.191 0.000 2.077 50 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 50 E C 2.145 178.508 176.600 -0.395 0.000 0.989 50 E CA 0.804 57.050 56.400 -0.257 0.000 0.800 50 E CB -0.505 29.072 29.700 -0.205 0.000 0.746 50 E HN 0.247 nan 8.360 nan 0.000 0.452 51 C N 0.241 119.266 119.300 -0.458 0.000 2.425 51 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 51 C C 2.907 177.461 174.990 -0.728 0.000 1.280 51 C CA 1.373 60.155 59.018 -0.394 0.000 1.744 51 C CB -1.306 26.377 27.740 -0.095 0.000 1.989 51 C HN 0.614 nan 8.230 nan 0.000 0.491 52 S N 0.814 115.822 115.700 -1.153 0.000 2.400 52 S HA -0.221 4.249 4.470 -0.000 0.000 0.232 52 S C 1.616 175.708 174.600 -0.846 0.000 1.025 52 S CA 1.717 58.919 58.200 -1.664 0.000 0.993 52 S CB -0.359 62.219 63.200 -1.036 0.000 0.808 52 S HN 0.669 nan 8.310 nan 0.000 0.478 53 K N 0.503 120.567 120.400 -0.560 0.000 2.062 53 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 53 K C 2.685 179.068 176.600 -0.362 0.000 1.051 53 K CA 1.540 57.602 56.287 -0.375 0.000 0.941 53 K CB -0.531 31.798 32.500 -0.285 0.000 0.719 53 K HN 0.584 nan 8.250 nan 0.000 0.440 54 T N -1.187 113.086 114.554 -0.470 0.000 2.894 54 T HA -0.068 4.282 4.350 -0.000 0.000 0.258 54 T C 0.428 174.854 174.700 -0.457 0.000 1.043 54 T CA 0.410 62.206 62.100 -0.507 0.000 1.141 54 T CB -0.125 68.333 68.868 -0.684 0.000 0.873 54 T HN 0.036 nan 8.240 nan 0.000 0.449 55 Y N 2.795 122.979 120.300 -0.193 0.000 2.724 55 Y HA 0.357 4.907 4.550 -0.000 0.000 0.354 55 Y C 1.976 177.845 175.900 -0.052 0.000 1.270 55 Y CA -0.607 57.456 58.100 -0.061 0.000 1.902 55 Y CB -0.701 37.814 38.460 0.091 0.000 1.981 55 Y HN 0.196 nan 8.280 nan 0.000 0.428 56 T N -0.288 114.281 114.554 0.024 0.000 2.929 56 T HA -0.179 4.171 4.350 -0.000 0.000 0.271 56 T C 1.971 176.709 174.700 0.064 0.000 1.085 56 T CA 1.525 63.622 62.100 -0.005 0.000 1.125 56 T CB 0.025 68.870 68.868 -0.040 0.000 0.874 56 T HN 0.491 nan 8.240 nan 0.000 0.494 57 K N -0.226 120.241 120.400 0.111 0.000 2.442 57 K HA 0.138 4.458 4.320 -0.000 0.000 0.198 57 K C 0.693 177.367 176.600 0.124 0.000 1.044 57 K CA 0.515 56.865 56.287 0.105 0.000 0.948 57 K CB -0.006 32.559 32.500 0.109 0.000 0.762 57 K HN 0.415 nan 8.250 nan 0.000 0.472 58 M N 0.844 120.565 119.600 0.203 0.000 2.393 58 M HA 0.214 4.694 4.480 -0.000 0.000 0.316 58 M C -1.276 175.218 176.300 0.325 0.000 1.087 58 M CA -0.807 54.630 55.300 0.227 0.000 0.937 58 M CB 1.784 34.537 32.600 0.254 0.000 1.668 58 M HN -0.319 nan 8.290 nan 0.000 0.438 59 V N 4.988 125.020 119.914 0.196 0.000 2.530 59 V HA 0.294 4.414 4.120 -0.000 0.000 0.282 59 V C -0.734 175.526 176.094 0.276 0.000 1.048 59 V CA -0.125 62.300 62.300 0.209 0.000 0.997 59 V CB 0.498 32.366 31.823 0.074 0.000 0.987 59 V HN 0.589 nan 8.190 nan 0.000 0.477 60 F N 5.751 125.676 119.950 -0.042 0.000 2.411 60 F HA 0.709 5.236 4.527 -0.000 0.000 0.352 60 F C 0.245 176.080 175.800 0.059 0.000 1.123 60 F CA -1.120 56.858 58.000 -0.037 0.000 1.044 60 F CB 1.310 40.143 39.000 -0.277 0.000 1.135 60 F HN 0.417 nan 8.300 nan 0.000 0.461 61 I N 0.201 120.934 120.570 0.271 0.000 2.892 61 I HA 0.666 4.835 4.170 -0.000 0.000 0.306 61 I C -1.270 174.980 176.117 0.222 0.000 1.078 61 I CA -1.067 60.359 61.300 0.211 0.000 1.032 61 I CB 2.626 40.685 38.000 0.099 0.000 1.229 61 I HN 0.297 nan 8.210 nan 0.000 0.435 62 K N 3.297 123.795 120.400 0.162 0.000 2.270 62 K HA 0.710 5.029 4.320 -0.000 0.000 0.255 62 K C -1.457 175.265 176.600 0.203 0.000 0.936 62 K CA -0.929 55.431 56.287 0.122 0.000 0.809 62 K CB 3.002 35.499 32.500 -0.004 0.000 1.131 62 K HN 0.467 nan 8.250 nan 0.000 0.427 63 V N 2.258 122.251 119.914 0.131 0.000 2.444 63 V HA 0.076 4.196 4.120 -0.000 0.000 0.294 63 V C -0.316 175.710 176.094 -0.114 0.000 1.022 63 V CA -0.900 61.433 62.300 0.055 0.000 0.850 63 V CB 1.624 33.404 31.823 -0.073 0.000 0.992 63 V HN 0.756 nan 8.190 nan 0.000 0.426 64 D N 3.767 123.897 120.400 -0.451 0.000 2.343 64 D HA 0.071 4.711 4.640 -0.000 0.000 0.255 64 D C 1.264 177.316 176.300 -0.413 0.000 1.187 64 D CA -0.121 53.255 54.000 -1.038 0.000 0.875 64 D CB 2.187 42.430 40.800 -0.929 0.000 1.136 64 D HN 0.457 nan 8.370 nan 0.000 0.469 65 V N 1.727 121.442 119.914 -0.331 0.000 2.594 65 V HA -0.151 3.969 4.120 -0.000 0.000 0.253 65 V C 1.355 177.421 176.094 -0.047 0.000 1.069 65 V CA 1.362 63.601 62.300 -0.102 0.000 1.082 65 V CB -0.198 31.603 31.823 -0.036 0.000 0.680 65 V HN 0.462 nan 8.190 nan 0.000 0.469 66 D N -0.107 120.277 120.400 -0.027 0.000 2.271 66 D HA -0.067 4.573 4.640 -0.000 0.000 0.206 66 D C 2.107 178.393 176.300 -0.023 0.000 0.967 66 D CA 1.159 55.174 54.000 0.025 0.000 0.867 66 D CB 0.249 41.120 40.800 0.120 0.000 0.960 66 D HN 0.679 nan 8.370 nan 0.000 0.509 67 E N 0.544 120.702 120.200 -0.070 0.000 2.150 67 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 67 E C 0.429 177.002 176.600 -0.044 0.000 0.985 67 E CA 0.638 57.006 56.400 -0.054 0.000 0.814 67 E CB 0.537 30.193 29.700 -0.073 0.000 0.752 67 E HN -0.031 nan 8.360 nan 0.000 0.466 68 V N 0.859 120.738 119.914 -0.060 0.000 2.666 68 V HA 0.119 4.238 4.120 -0.000 0.000 0.306 68 V C 0.996 177.048 176.094 -0.070 0.000 1.156 68 V CA -0.237 62.028 62.300 -0.058 0.000 1.274 68 V CB 0.713 32.496 31.823 -0.067 0.000 1.536 68 V HN 0.064 nan 8.190 nan 0.000 0.640 69 S N 2.095 117.763 115.700 -0.053 0.000 2.408 69 S HA -0.339 4.131 4.470 -0.000 0.000 0.241 69 S C 1.977 176.535 174.600 -0.069 0.000 1.080 69 S CA 2.841 61.009 58.200 -0.053 0.000 1.109 69 S CB 0.012 63.191 63.200 -0.036 0.000 0.966 69 S HN 0.893 nan 8.310 nan 0.000 0.449 70 E N 0.363 120.526 120.200 -0.062 0.000 2.118 70 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 70 E C 2.005 178.552 176.600 -0.089 0.000 0.992 70 E CA 1.043 57.408 56.400 -0.059 0.000 0.804 70 E CB -0.423 29.254 29.700 -0.039 0.000 0.741 70 E HN 0.354 nan 8.360 nan 0.000 0.458 71 V N 1.128 120.959 119.914 -0.139 0.000 2.283 71 V HA -0.261 3.858 4.120 -0.000 0.000 0.243 71 V C 2.667 178.623 176.094 -0.230 0.000 1.039 71 V CA 2.142 64.296 62.300 -0.245 0.000 1.016 71 V CB -1.012 30.531 31.823 -0.467 0.000 0.650 71 V HN 0.566 nan 8.190 nan 0.000 0.449 72 T N -1.314 113.115 114.554 -0.208 0.000 2.759 72 T HA -0.248 4.102 4.350 -0.000 0.000 0.269 72 T C 1.691 176.262 174.700 -0.214 0.000 1.042 72 T CA 1.796 63.731 62.100 -0.275 0.000 1.140 72 T CB -0.348 68.394 68.868 -0.210 0.000 0.864 72 T HN 0.519 nan 8.240 nan 0.000 0.455 73 E N 0.917 121.035 120.200 -0.136 0.000 2.107 73 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 73 E C 2.285 178.835 176.600 -0.084 0.000 0.982 73 E CA 0.766 57.108 56.400 -0.098 0.000 0.809 73 E CB -0.190 29.469 29.700 -0.068 0.000 0.756 73 E HN 0.587 nan 8.360 nan 0.000 0.459 74 K N 0.541 120.894 120.400 -0.079 0.000 2.217 74 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 74 K C 1.360 177.940 176.600 -0.033 0.000 1.051 74 K CA 0.666 56.929 56.287 -0.040 0.000 0.952 74 K CB 0.301 32.793 32.500 -0.015 0.000 0.736 74 K HN -0.062 nan 8.250 nan 0.000 0.453 75 E N 0.256 120.398 120.200 -0.097 0.000 2.479 75 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 75 E C -0.375 176.134 176.600 -0.152 0.000 1.049 75 E CA -0.004 56.341 56.400 -0.092 0.000 0.870 75 E CB -0.185 29.409 29.700 -0.177 0.000 0.944 75 E HN 0.227 nan 8.360 nan 0.000 0.492 76 N N 0.759 119.374 118.700 -0.142 0.000 2.727 76 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 76 N C -1.107 174.307 175.510 -0.159 0.000 1.040 76 N CA 0.060 53.039 53.050 -0.117 0.000 0.712 76 N CB -0.554 37.892 38.487 -0.067 0.000 0.912 76 N HN 0.021 nan 8.380 nan 0.000 0.545 77 I N 1.139 121.572 120.570 -0.230 0.000 2.312 77 I HA 0.145 4.314 4.170 -0.000 0.000 0.291 77 I C 1.920 177.959 176.117 -0.130 0.000 1.031 77 I CA 0.080 61.226 61.300 -0.257 0.000 1.293 77 I CB 0.354 38.081 38.000 -0.455 0.000 1.403 77 I HN 0.418 nan 8.210 nan 0.000 0.484 78 T N 1.447 115.953 114.554 -0.080 0.000 3.087 78 T HA 0.163 4.513 4.350 -0.000 0.000 0.237 78 T C 0.946 175.647 174.700 0.002 0.000 0.990 78 T CA 0.001 62.081 62.100 -0.033 0.000 1.160 78 T CB 0.118 68.970 68.868 -0.026 0.000 0.923 78 T HN 0.355 nan 8.240 nan 0.000 0.442 79 S N 1.425 117.127 115.700 0.004 0.000 2.652 79 S HA 0.728 5.198 4.470 -0.000 0.000 0.270 79 S C -0.644 173.972 174.600 0.027 0.000 1.243 79 S CA -0.533 57.686 58.200 0.031 0.000 0.999 79 S CB 1.023 64.243 63.200 0.033 0.000 0.973 79 S HN 0.406 nan 8.310 nan 0.000 0.544 80 M N 2.820 122.448 119.600 0.046 0.000 2.213 80 M HA 0.456 4.936 4.480 -0.000 0.000 0.286 80 M C -2.594 173.707 176.300 0.002 0.000 1.008 80 M CA -2.063 53.239 55.300 0.004 0.000 0.937 80 M CB 1.893 34.510 32.600 0.028 0.000 1.600 80 M HN 0.326 nan 8.290 nan 0.000 0.450 81 P HA 0.548 nan 4.420 nan 0.000 0.282 81 P C -1.075 176.144 177.300 -0.136 0.000 1.287 81 P CA -0.394 62.618 63.100 -0.147 0.000 0.792 81 P CB 0.809 32.340 31.700 -0.282 0.000 1.163 82 T N 0.094 114.509 114.554 -0.232 0.000 2.921 82 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 82 T C -0.966 173.605 174.700 -0.214 0.000 1.013 82 T CA -0.050 61.999 62.100 -0.085 0.000 0.990 82 T CB 0.284 69.163 68.868 0.017 0.000 1.023 82 T HN 0.093 nan 8.240 nan 0.000 0.447 83 F N 2.501 122.545 119.950 0.158 0.000 2.469 83 F HA 0.622 5.149 4.527 -0.000 0.000 0.332 83 F C 0.698 176.590 175.800 0.154 0.000 1.103 83 F CA -0.933 57.148 58.000 0.136 0.000 0.979 83 F CB 1.465 40.516 39.000 0.085 0.000 1.137 83 F HN 0.008 nan 8.300 nan 0.000 0.463 84 K N 2.578 123.175 120.400 0.328 0.000 2.482 84 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 84 K C -1.374 175.280 176.600 0.090 0.000 0.936 84 K CA -0.765 55.635 56.287 0.187 0.000 0.791 84 K CB 2.807 35.515 32.500 0.347 0.000 1.213 84 K HN 0.535 nan 8.250 nan 0.000 0.428 85 V N 1.862 121.707 119.914 -0.116 0.000 2.581 85 V HA 0.620 4.740 4.120 -0.000 0.000 0.303 85 V C -1.635 174.234 176.094 -0.375 0.000 1.041 85 V CA -0.416 61.773 62.300 -0.184 0.000 0.907 85 V CB 1.032 32.652 31.823 -0.338 0.000 0.994 85 V HN 0.612 nan 8.190 nan 0.000 0.442 86 Y N 3.812 124.000 120.300 -0.186 0.000 2.331 86 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 86 Y C 0.151 175.940 175.900 -0.186 0.000 0.960 86 Y CA -0.621 57.388 58.100 -0.152 0.000 1.130 86 Y CB 1.927 40.314 38.460 -0.122 0.000 1.164 86 Y HN 0.689 nan 8.280 nan 0.000 0.458 87 K N 3.136 123.499 120.400 -0.061 0.000 2.307 87 K HA 0.327 4.647 4.320 -0.000 0.000 0.263 87 K C -0.110 176.486 176.600 -0.006 0.000 0.973 87 K CA -0.234 56.015 56.287 -0.063 0.000 0.846 87 K CB 0.326 32.761 32.500 -0.108 0.000 1.100 87 K HN 0.936 nan 8.250 nan 0.000 0.438 88 N N 2.926 121.626 118.700 0.000 0.000 2.741 88 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 88 N C 0.329 175.849 175.510 0.018 0.000 1.115 88 N CA 0.499 53.553 53.050 0.007 0.000 0.724 88 N CB -0.706 37.786 38.487 0.009 0.000 1.090 88 N HN 1.057 nan 8.380 nan 0.000 0.558 89 G N -1.626 107.193 108.800 0.031 0.000 2.175 89 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 89 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 89 G C -0.047 174.932 174.900 0.133 0.000 0.982 89 G CA 0.425 45.549 45.100 0.040 0.000 0.641 89 G HN 0.416 nan 8.290 nan 0.000 0.527 90 S N -0.555 115.231 115.700 0.143 0.000 2.578 90 S HA 0.715 5.184 4.470 -0.000 0.000 0.301 90 S C 0.260 174.903 174.600 0.071 0.000 1.091 90 S CA 0.308 58.593 58.200 0.142 0.000 1.032 90 S CB 1.805 65.039 63.200 0.057 0.000 1.064 90 S HN 1.062 nan 8.310 nan 0.000 0.508 91 S N 1.413 117.076 115.700 -0.061 0.000 2.510 91 S HA 0.278 4.748 4.470 -0.000 0.000 0.279 91 S C 0.495 174.959 174.600 -0.227 0.000 1.284 91 S CA -0.553 57.394 58.200 -0.423 0.000 1.059 91 S CB 0.057 63.047 63.200 -0.349 0.000 0.901 91 S HN 0.459 nan 8.310 nan 0.000 0.491 92 V N 3.689 123.448 119.914 -0.259 0.000 2.996 92 V HA 0.351 4.471 4.120 -0.000 0.000 0.235 92 V C 0.553 176.623 176.094 -0.040 0.000 1.205 92 V CA 0.335 62.563 62.300 -0.121 0.000 1.225 92 V CB 0.041 31.781 31.823 -0.138 0.000 0.995 92 V HN 0.795 nan 8.190 nan 0.000 0.484 93 D N -0.282 120.087 120.400 -0.051 0.000 2.671 93 D HA 0.503 5.143 4.640 -0.000 0.000 0.232 93 D C -1.165 175.146 176.300 0.019 0.000 1.114 93 D CA 0.148 54.179 54.000 0.053 0.000 0.858 93 D CB 2.772 43.707 40.800 0.224 0.000 1.544 93 D HN 0.212 nan 8.370 nan 0.000 0.471 94 T N 1.726 116.311 114.554 0.051 0.000 2.991 94 T HA 0.539 4.889 4.350 -0.000 0.000 0.303 94 T C -1.577 173.189 174.700 0.111 0.000 1.015 94 T CA -0.676 61.470 62.100 0.076 0.000 1.007 94 T CB 0.863 69.754 68.868 0.038 0.000 1.034 94 T HN 0.231 nan 8.240 nan 0.000 0.446 95 L N 5.834 127.165 121.223 0.179 0.000 2.322 95 L HA 0.755 5.094 4.340 -0.000 0.000 0.281 95 L C -1.355 175.651 176.870 0.228 0.000 1.014 95 L CA -0.687 54.271 54.840 0.196 0.000 0.815 95 L CB 1.274 43.466 42.059 0.222 0.000 1.247 95 L HN 0.706 nan 8.230 nan 0.000 0.421 96 L N 5.498 126.815 121.223 0.157 0.000 2.307 96 L HA 0.972 5.312 4.340 -0.000 0.000 0.284 96 L C 0.565 177.523 176.870 0.148 0.000 1.023 96 L CA -0.375 54.544 54.840 0.132 0.000 0.810 96 L CB 1.175 43.280 42.059 0.076 0.000 1.231 96 L HN 0.868 nan 8.230 nan 0.000 0.423 97 G N 2.084 110.979 108.800 0.158 0.000 2.541 97 G HA2 0.188 4.148 3.960 -0.000 0.000 0.686 97 G HA3 0.188 4.148 3.960 -0.000 0.000 0.686 97 G C -0.703 174.341 174.900 0.240 0.000 1.286 97 G CA -0.316 44.874 45.100 0.151 0.000 0.894 97 G HN 0.949 nan 8.290 nan 0.000 0.575 98 A N 0.398 123.320 122.820 0.170 0.000 3.154 98 A HA 0.611 4.931 4.320 -0.000 0.000 0.310 98 A C 0.331 177.961 177.584 0.077 0.000 1.093 98 A CA 0.084 52.230 52.037 0.182 0.000 1.006 98 A CB -0.196 18.888 19.000 0.141 0.000 1.084 98 A HN 0.866 nan 8.150 nan 0.000 0.549 99 N N 0.424 119.151 118.700 0.044 0.000 2.419 99 N HA 0.119 4.858 4.740 -0.000 0.000 0.277 99 N C -0.457 174.984 175.510 -0.114 0.000 1.006 99 N CA -0.238 52.792 53.050 -0.033 0.000 0.923 99 N CB 1.366 39.842 38.487 -0.018 0.000 1.140 99 N HN 0.223 nan 8.380 nan 0.000 0.488 100 D N 1.307 121.560 120.400 -0.244 0.000 2.097 100 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 100 D C 1.859 177.933 176.300 -0.376 0.000 0.984 100 D CA 1.684 55.341 54.000 -0.571 0.000 0.826 100 D CB 0.014 40.283 40.800 -0.884 0.000 0.973 100 D HN 0.701 nan 8.370 nan 0.000 0.460 101 S N 0.439 116.014 115.700 -0.208 0.000 2.382 101 S HA -0.102 4.367 4.470 -0.000 0.000 0.228 101 S C 2.179 176.765 174.600 -0.023 0.000 1.027 101 S CA 1.253 59.410 58.200 -0.072 0.000 0.991 101 S CB -0.489 62.680 63.200 -0.050 0.000 0.823 101 S HN 0.243 nan 8.310 nan 0.000 0.469 102 A N 2.155 124.952 122.820 -0.039 0.000 1.858 102 A HA 0.041 4.360 4.320 -0.000 0.000 0.216 102 A C 2.259 179.832 177.584 -0.019 0.000 1.190 102 A CA 1.658 53.684 52.037 -0.018 0.000 0.617 102 A CB -1.043 17.952 19.000 -0.008 0.000 0.827 102 A HN 0.508 nan 8.150 nan 0.000 0.443 103 L N 0.049 121.246 121.223 -0.044 0.000 2.012 103 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 103 L C 2.310 179.204 176.870 0.040 0.000 1.073 103 L CA 2.548 57.335 54.840 -0.087 0.000 0.748 103 L CB -0.593 41.363 42.059 -0.172 0.000 0.891 103 L HN 0.399 nan 8.230 nan 0.000 0.431 104 K N -0.596 119.917 120.400 0.189 0.000 2.044 104 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 104 K C 2.133 178.747 176.600 0.023 0.000 1.049 104 K CA 2.253 58.665 56.287 0.209 0.000 0.927 104 K CB -0.168 32.526 32.500 0.323 0.000 0.713 104 K HN 0.544 nan 8.250 nan 0.000 0.443 105 Q N 0.261 120.066 119.800 0.008 0.000 2.084 105 Q HA -0.160 4.179 4.340 -0.000 0.000 0.202 105 Q C 2.128 178.084 176.000 -0.074 0.000 0.978 105 Q CA 1.320 57.100 55.803 -0.039 0.000 0.844 105 Q CB -0.131 28.591 28.738 -0.027 0.000 0.898 105 Q HN 0.204 nan 8.270 nan 0.000 0.426 106 L N 0.752 121.948 121.223 -0.045 0.000 2.012 106 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 106 L C 1.909 178.766 176.870 -0.022 0.000 1.073 106 L CA 1.678 56.508 54.840 -0.016 0.000 0.748 106 L CB -0.471 41.601 42.059 0.020 0.000 0.891 106 L HN 0.238 nan 8.230 nan 0.000 0.431 107 I N -0.615 119.899 120.570 -0.094 0.000 2.179 107 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 107 I C 2.498 178.444 176.117 -0.285 0.000 1.088 107 I CA 1.623 62.809 61.300 -0.191 0.000 1.357 107 I CB -1.266 36.551 38.000 -0.305 0.000 1.051 107 I HN 0.420 nan 8.210 nan 0.000 0.409 108 E N 0.993 120.992 120.200 -0.335 0.000 2.204 108 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 108 E C 2.195 178.672 176.600 -0.206 0.000 0.989 108 E CA 0.632 56.856 56.400 -0.294 0.000 0.824 108 E CB 0.047 29.634 29.700 -0.188 0.000 0.756 108 E HN 0.266 nan 8.360 nan 0.000 0.477 109 K N -0.410 119.839 120.400 -0.252 0.000 2.160 109 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 109 K C 0.761 177.038 176.600 -0.538 0.000 1.047 109 K CA 1.411 57.441 56.287 -0.428 0.000 0.930 109 K CB 0.045 32.183 32.500 -0.604 0.000 0.720 109 K HN 0.257 nan 8.250 nan 0.000 0.450 110 Y N -1.562 118.689 120.300 -0.081 0.000 2.445 110 Y HA 0.374 4.923 4.550 -0.000 0.000 0.247 110 Y C 0.470 176.344 175.900 -0.043 0.000 1.129 110 Y CA -0.172 57.896 58.100 -0.054 0.000 1.251 110 Y CB 0.967 39.397 38.460 -0.051 0.000 1.176 110 Y HN 0.008 nan 8.280 nan 0.000 0.522 111 A N 0.000 122.837 122.820 0.029 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.061 52.037 0.040 0.000 0.836 111 A CB 0.000 19.048 19.000 0.080 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486