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 1y2i_1_D DATA FIRST_RESID 2 DATA SEQUENCE QFSTTPTLEG LTIVEYCGVV TGEAILGANI FRDFFAGIRD IVGGRSGAYE DATA SEQUENCE KELRKAREIA FEELGSQARA LGADAVVGID IDYETVGQNG SXLXVSVSGT DATA SEQUENCE AVKTRRNI 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.765 176.000 -0.391 0.000 1.003 2 Q CA 0.000 55.638 55.803 -0.276 0.000 1.022 2 Q CB 0.000 28.676 28.738 -0.104 0.000 1.108 3 F N 0.821 120.781 119.950 0.016 0.000 2.482 3 F HA 0.737 5.264 4.527 0.000 0.000 0.331 3 F C 0.161 175.988 175.800 0.044 0.000 1.115 3 F CA -0.649 57.386 58.000 0.058 0.000 0.955 3 F CB 2.462 41.514 39.000 0.087 0.000 1.136 3 F HN 0.601 nan 8.300 nan 0.000 0.452 4 S N 0.132 115.978 115.700 0.245 0.000 2.540 4 S HA 0.338 4.809 4.470 0.000 0.000 0.275 4 S C 0.472 175.162 174.600 0.151 0.000 1.123 4 S CA -0.267 58.026 58.200 0.155 0.000 0.907 4 S CB 1.408 64.662 63.200 0.090 0.000 1.081 4 S HN 0.781 nan 8.310 nan 0.000 0.476 5 T N 0.017 114.644 114.554 0.122 0.000 3.088 5 T HA 0.119 4.469 4.350 0.000 0.000 0.259 5 T C 0.992 175.740 174.700 0.079 0.000 1.122 5 T CA 0.813 62.974 62.100 0.102 0.000 1.095 5 T CB -0.802 68.121 68.868 0.092 0.000 0.930 5 T HN 0.776 nan 8.240 nan 0.000 0.508 6 T N 0.500 115.096 114.554 0.071 0.000 2.910 6 T HA 0.366 4.716 4.350 0.000 0.000 0.293 6 T C -1.557 173.181 174.700 0.063 0.000 1.015 6 T CA -1.700 60.435 62.100 0.058 0.000 1.094 6 T CB 1.508 70.405 68.868 0.048 0.000 0.968 6 T HN -0.065 nan 8.240 nan 0.000 0.521 7 P HA 0.080 nan 4.420 nan 0.000 0.227 7 P C 0.611 177.958 177.300 0.078 0.000 1.161 7 P CA 0.539 63.683 63.100 0.074 0.000 0.788 7 P CB 0.015 31.756 31.700 0.068 0.000 0.822 8 T N -2.499 112.089 114.554 0.057 0.000 2.887 8 T HA 0.665 5.015 4.350 0.000 0.000 0.292 8 T C -0.716 173.999 174.700 0.026 0.000 1.087 8 T CA -0.920 61.207 62.100 0.044 0.000 1.009 8 T CB 1.571 70.467 68.868 0.047 0.000 1.203 8 T HN -0.162 nan 8.240 nan 0.000 0.518 9 L N 1.474 122.704 121.223 0.011 0.000 2.342 9 L HA 0.443 4.784 4.340 0.000 0.000 0.276 9 L C 0.189 177.060 176.870 0.002 0.000 0.997 9 L CA -0.906 53.936 54.840 0.004 0.000 0.838 9 L CB 1.533 43.585 42.059 -0.011 0.000 1.224 9 L HN 0.724 nan 8.230 nan 0.000 0.416 10 E N 2.394 122.598 120.200 0.007 0.000 2.415 10 E HA 0.190 4.540 4.350 0.000 0.000 0.263 10 E C 0.990 177.590 176.600 -0.000 0.000 0.995 10 E CA 0.881 57.284 56.400 0.005 0.000 0.915 10 E CB 0.758 30.463 29.700 0.008 0.000 0.951 10 E HN 0.905 nan 8.360 nan 0.000 0.449 11 G N 2.619 111.418 108.800 -0.001 0.000 2.213 11 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 11 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 11 G C 0.134 175.028 174.900 -0.010 0.000 0.991 11 G CA 0.080 45.177 45.100 -0.005 0.000 0.629 11 G HN 0.386 nan 8.290 nan 0.000 0.517 12 L N 0.401 121.617 121.223 -0.012 0.000 2.279 12 L HA 0.874 5.214 4.340 0.000 0.000 0.262 12 L C 0.086 176.945 176.870 -0.018 0.000 1.019 12 L CA -0.683 54.145 54.840 -0.020 0.000 0.823 12 L CB 2.150 44.190 42.059 -0.031 0.000 1.358 12 L HN 0.198 nan 8.230 nan 0.000 0.432 13 T N -1.333 113.205 114.554 -0.026 0.000 2.848 13 T HA 0.635 4.985 4.350 0.000 0.000 0.285 13 T C -0.408 174.258 174.700 -0.056 0.000 0.995 13 T CA -0.491 61.595 62.100 -0.024 0.000 0.970 13 T CB 1.803 70.665 68.868 -0.010 0.000 0.976 13 T HN 0.309 nan 8.240 nan 0.000 0.441 14 I N 3.323 123.844 120.570 -0.082 0.000 2.471 14 I HA 0.117 4.287 4.170 0.000 0.000 0.286 14 I C 1.471 177.502 176.117 -0.144 0.000 1.079 14 I CA -0.219 60.967 61.300 -0.191 0.000 1.398 14 I CB 1.259 39.029 38.000 -0.383 0.000 1.403 14 I HN 0.709 nan 8.210 nan 0.000 0.530 15 V N 1.430 121.262 119.914 -0.137 0.000 3.621 15 V HA 0.364 4.485 4.120 0.000 0.000 0.263 15 V C 0.503 176.562 176.094 -0.058 0.000 1.272 15 V CA 0.325 62.586 62.300 -0.065 0.000 1.080 15 V CB -0.189 31.608 31.823 -0.043 0.000 0.816 15 V HN 0.790 nan 8.190 nan 0.000 0.451 16 E N -0.690 119.426 120.200 -0.139 0.000 2.352 16 E HA 0.482 4.833 4.350 0.000 0.000 0.280 16 E C -2.126 174.342 176.600 -0.219 0.000 0.930 16 E CA -0.771 55.582 56.400 -0.078 0.000 0.765 16 E CB 2.458 32.142 29.700 -0.027 0.000 1.219 16 E HN 0.364 nan 8.360 nan 0.000 0.434 17 Y N 1.542 121.841 120.300 -0.001 0.000 2.342 17 Y HA 0.264 4.815 4.550 0.000 0.000 0.338 17 Y C 0.418 176.319 175.900 0.000 0.000 0.965 17 Y CA -0.476 57.624 58.100 0.000 0.000 1.159 17 Y CB 1.132 39.593 38.460 0.002 0.000 1.157 17 Y HN 0.525 nan 8.280 nan 0.000 0.486 18 C N 2.585 121.945 119.300 0.099 0.000 2.881 18 C HA 0.638 5.098 4.460 0.000 0.000 0.290 18 C C 0.973 176.000 174.990 0.061 0.000 1.362 18 C CA 0.106 59.160 59.018 0.060 0.000 1.757 18 C CB -1.311 26.441 27.740 0.019 0.000 2.265 18 C HN 1.206 nan 8.230 nan 0.000 0.600 19 G N 0.498 109.351 108.800 0.088 0.000 2.612 19 G HA2 -0.008 3.952 3.960 0.000 0.000 0.686 19 G HA3 -0.008 3.952 3.960 0.000 0.000 0.686 19 G C -0.844 174.090 174.900 0.058 0.000 1.274 19 G CA -0.673 44.465 45.100 0.063 0.000 0.849 19 G HN 0.188 nan 8.290 nan 0.000 0.595 20 V N 0.736 120.675 119.914 0.042 0.000 2.488 20 V HA 0.524 4.644 4.120 0.000 0.000 0.277 20 V C 1.207 177.315 176.094 0.023 0.000 1.046 20 V CA 0.280 62.600 62.300 0.033 0.000 0.986 20 V CB 0.665 32.500 31.823 0.021 0.000 0.989 20 V HN 1.549 nan 8.190 nan 0.000 0.475 21 V N 2.393 122.322 119.914 0.025 0.000 3.046 21 V HA 0.909 5.029 4.120 0.000 0.000 0.316 21 V C -0.217 175.874 176.094 -0.005 0.000 1.104 21 V CA -0.439 61.871 62.300 0.018 0.000 1.006 21 V CB 2.220 34.066 31.823 0.039 0.000 1.058 21 V HN 0.753 nan 8.190 nan 0.000 0.440 22 T N 0.784 115.325 114.554 -0.021 0.000 2.923 22 T HA 0.823 5.173 4.350 0.000 0.000 0.311 22 T C -0.201 174.453 174.700 -0.077 0.000 1.183 22 T CA -0.024 62.041 62.100 -0.059 0.000 1.020 22 T CB 1.804 70.642 68.868 -0.050 0.000 1.165 22 T HN 1.451 nan 8.240 nan 0.000 0.482 23 G N 1.286 110.004 108.800 -0.137 0.000 2.660 23 G HA2 0.800 4.760 3.960 0.000 0.000 0.294 23 G HA3 0.800 4.760 3.960 0.000 0.000 0.294 23 G C -1.725 173.077 174.900 -0.163 0.000 1.369 23 G CA -0.737 44.277 45.100 -0.143 0.000 0.912 23 G HN 0.763 nan 8.290 nan 0.000 0.479 24 E N -0.851 119.277 120.200 -0.119 0.000 2.416 24 E HA 0.662 5.013 4.350 0.000 0.000 0.280 24 E C -1.506 175.054 176.600 -0.067 0.000 1.055 24 E CA -1.045 55.289 56.400 -0.110 0.000 0.825 24 E CB 1.534 31.177 29.700 -0.095 0.000 1.312 24 E HN 1.487 nan 8.360 nan 0.000 0.452 25 A N 1.246 124.033 122.820 -0.054 0.000 2.572 25 A HA 0.748 5.069 4.320 0.000 0.000 0.295 25 A C -1.434 176.144 177.584 -0.011 0.000 1.072 25 A CA -0.779 51.246 52.037 -0.020 0.000 0.691 25 A CB 1.292 20.292 19.000 -0.001 0.000 1.291 25 A HN 0.501 nan 8.150 nan 0.000 0.404 26 I N 1.331 121.903 120.570 0.003 0.000 2.436 26 I HA 0.331 4.501 4.170 0.000 0.000 0.289 26 I C -1.236 174.896 176.117 0.025 0.000 1.010 26 I CA -0.660 60.643 61.300 0.005 0.000 1.098 26 I CB 1.850 39.846 38.000 -0.007 0.000 1.266 26 I HN 0.481 nan 8.210 nan 0.000 0.434 27 L N 5.983 127.225 121.223 0.031 0.000 2.290 27 L HA 0.480 4.821 4.340 0.000 0.000 0.284 27 L C 0.886 177.781 176.870 0.043 0.000 1.078 27 L CA 0.181 55.055 54.840 0.056 0.000 0.815 27 L CB 0.793 42.891 42.059 0.064 0.000 1.162 27 L HN 0.601 nan 8.230 nan 0.000 0.435 28 G N 1.542 110.383 108.800 0.068 0.000 2.569 28 G HA2 0.390 4.350 3.960 0.000 0.000 0.249 28 G HA3 0.390 4.350 3.960 0.000 0.000 0.249 28 G C 0.967 175.917 174.900 0.083 0.000 1.216 28 G CA 0.012 45.146 45.100 0.057 0.000 0.845 28 G HN 0.891 nan 8.290 nan 0.000 0.568 29 A N 1.354 124.205 122.820 0.051 0.000 1.958 29 A HA -0.209 4.111 4.320 0.000 0.000 0.221 29 A C 2.328 180.000 177.584 0.145 0.000 1.178 29 A CA 2.157 54.238 52.037 0.072 0.000 0.642 29 A CB -0.578 18.436 19.000 0.024 0.000 0.816 29 A HN 0.832 nan 8.150 nan 0.000 0.453 30 N N 0.444 119.215 118.700 0.118 0.000 2.104 30 N HA -0.175 4.565 4.740 0.000 0.000 0.190 30 N C 1.492 177.107 175.510 0.174 0.000 1.024 30 N CA 1.958 55.078 53.050 0.117 0.000 0.853 30 N CB -0.536 38.005 38.487 0.090 0.000 1.008 30 N HN 0.395 nan 8.380 nan 0.000 0.424 31 I N 0.407 121.131 120.570 0.257 0.000 2.315 31 I HA -0.132 4.039 4.170 0.000 0.000 0.248 31 I C 2.237 178.661 176.117 0.512 0.000 1.117 31 I CA 0.594 62.163 61.300 0.448 0.000 1.404 31 I CB -1.317 36.923 38.000 0.401 0.000 1.071 31 I HN -0.024 nan 8.210 nan 0.000 0.419 32 F N 2.223 122.285 119.950 0.187 0.000 2.102 32 F HA -0.204 4.323 4.527 0.000 0.000 0.298 32 F C 2.787 178.704 175.800 0.194 0.000 1.105 32 F CA 1.670 59.745 58.000 0.124 0.000 1.239 32 F CB -0.182 38.762 39.000 -0.094 0.000 0.991 32 F HN -0.047 nan 8.300 nan 0.000 0.474 33 R N -0.083 120.570 120.500 0.255 0.000 2.096 33 R HA -0.145 4.195 4.340 0.000 0.000 0.235 33 R C 1.754 178.036 176.300 -0.031 0.000 1.127 33 R CA 1.567 57.735 56.100 0.113 0.000 0.968 33 R CB -0.545 29.807 30.300 0.087 0.000 0.861 33 R HN 0.307 nan 8.270 nan 0.000 0.440 34 D N -0.437 119.895 120.400 -0.113 0.000 2.162 34 D HA -0.073 4.567 4.640 0.000 0.000 0.203 34 D C 1.330 177.260 176.300 -0.617 0.000 0.967 34 D CA 1.278 54.996 54.000 -0.471 0.000 0.840 34 D CB 0.093 40.422 40.800 -0.784 0.000 0.972 34 D HN 0.203 nan 8.370 nan 0.000 0.482 35 F N -2.060 117.928 119.950 0.064 0.000 2.752 35 F HA 0.247 4.774 4.527 0.000 0.000 0.310 35 F C 1.475 177.152 175.800 -0.205 0.000 1.097 35 F CA -0.250 57.728 58.000 -0.038 0.000 1.238 35 F CB 0.254 39.236 39.000 -0.029 0.000 1.061 35 F HN -0.178 nan 8.300 nan 0.000 0.591 36 F N -0.140 119.686 119.950 -0.207 0.000 2.557 36 F HA 0.355 4.882 4.527 0.000 0.000 0.278 36 F C 2.351 177.843 175.800 -0.513 0.000 1.051 36 F CA 0.597 58.285 58.000 -0.520 0.000 1.357 36 F CB -0.894 37.349 39.000 -1.261 0.000 1.104 36 F HN -0.126 nan 8.300 nan 0.000 0.654 37 A N 0.287 122.946 122.820 -0.269 0.000 1.940 37 A HA -0.086 4.234 4.320 0.000 0.000 0.219 37 A C 2.329 179.886 177.584 -0.044 0.000 1.176 37 A CA 1.874 53.852 52.037 -0.099 0.000 0.631 37 A CB -1.524 17.492 19.000 0.027 0.000 0.814 37 A HN 0.372 nan 8.150 nan 0.000 0.446 38 G N -0.956 107.811 108.800 -0.056 0.000 3.026 38 G HA2 0.326 4.287 3.960 0.000 0.000 0.208 38 G HA3 0.326 4.287 3.960 0.000 0.000 0.208 38 G C 0.413 175.295 174.900 -0.031 0.000 1.169 38 G CA -0.347 44.732 45.100 -0.034 0.000 0.788 38 G HN 0.444 nan 8.290 nan 0.000 0.533 39 I N 0.983 121.527 120.570 -0.045 0.000 2.668 39 I HA 0.094 4.264 4.170 0.000 0.000 0.285 39 I C 0.888 176.994 176.117 -0.018 0.000 1.168 39 I CA 0.006 61.284 61.300 -0.037 0.000 1.424 39 I CB 0.628 38.585 38.000 -0.071 0.000 1.377 39 I HN 0.022 nan 8.210 nan 0.000 0.560 40 R N 6.066 126.561 120.500 -0.009 0.000 2.532 40 R HA 0.264 4.605 4.340 0.000 0.000 0.295 40 R C -0.356 175.943 176.300 -0.001 0.000 0.968 40 R CA -0.351 55.746 56.100 -0.004 0.000 0.916 40 R CB 0.909 31.207 30.300 -0.003 0.000 1.124 40 R HN 0.734 nan 8.270 nan 0.000 0.463 41 D N 0.895 121.296 120.400 0.000 0.000 3.301 41 D HA -0.287 4.353 4.640 0.000 0.000 0.217 41 D C -0.326 175.976 176.300 0.003 0.000 1.548 41 D CA 1.476 55.477 54.000 0.002 0.000 1.118 41 D CB -0.378 40.424 40.800 0.003 0.000 0.684 41 D HN 0.501 nan 8.370 nan 0.000 0.821 42 I N 0.824 121.398 120.570 0.007 0.000 2.339 42 I HA 0.369 4.539 4.170 0.000 0.000 0.290 42 I C -0.138 175.995 176.117 0.025 0.000 0.994 42 I CA -0.694 60.613 61.300 0.012 0.000 1.191 42 I CB 1.713 39.719 38.000 0.011 0.000 1.343 42 I HN 0.012 nan 8.210 nan 0.000 0.458 43 V N 5.368 125.311 119.914 0.047 0.000 2.444 43 V HA 0.585 4.705 4.120 0.000 0.000 0.294 43 V C 0.555 176.745 176.094 0.159 0.000 1.022 43 V CA -0.515 61.840 62.300 0.091 0.000 0.850 43 V CB 1.601 33.495 31.823 0.119 0.000 0.992 43 V HN 0.888 nan 8.190 nan 0.000 0.426 44 G N 2.433 111.286 108.800 0.088 0.000 2.502 44 G HA2 0.503 4.464 3.960 0.000 0.000 0.305 44 G HA3 0.503 4.464 3.960 0.000 0.000 0.305 44 G C 1.070 175.952 174.900 -0.031 0.000 1.190 44 G CA 0.117 45.261 45.100 0.073 0.000 0.933 44 G HN 0.929 nan 8.290 nan 0.000 0.503 45 G N 0.229 108.981 108.800 -0.080 0.000 2.529 45 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 45 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 45 G C 1.874 176.629 174.900 -0.241 0.000 1.177 45 G CA 1.161 46.105 45.100 -0.260 0.000 0.773 45 G HN 0.562 nan 8.290 nan 0.000 0.573 46 R N 0.497 120.917 120.500 -0.132 0.000 2.112 46 R HA -0.084 4.256 4.340 0.000 0.000 0.242 46 R C 3.104 179.334 176.300 -0.118 0.000 1.137 46 R CA 2.060 58.096 56.100 -0.106 0.000 0.944 46 R CB -0.567 29.695 30.300 -0.063 0.000 0.857 46 R HN 0.392 nan 8.270 nan 0.000 0.435 47 S N -0.808 114.828 115.700 -0.106 0.000 2.414 47 S HA 0.101 4.571 4.470 0.000 0.000 0.227 47 S C 1.030 175.555 174.600 -0.125 0.000 1.022 47 S CA 0.689 58.835 58.200 -0.090 0.000 0.958 47 S CB 0.118 63.288 63.200 -0.050 0.000 0.797 47 S HN 0.520 nan 8.310 nan 0.000 0.493 48 G N 0.075 108.746 108.800 -0.215 0.000 2.448 48 G HA2 0.532 4.492 3.960 0.000 0.000 0.285 48 G HA3 0.532 4.492 3.960 0.000 0.000 0.285 48 G C 0.852 175.569 174.900 -0.306 0.000 1.176 48 G CA -0.104 44.850 45.100 -0.244 0.000 0.852 48 G HN 0.264 nan 8.290 nan 0.000 0.530 49 A N 1.214 123.949 122.820 -0.142 0.000 2.019 49 A HA -0.055 4.265 4.320 0.000 0.000 0.219 49 A C 1.916 179.383 177.584 -0.195 0.000 1.164 49 A CA 1.871 53.867 52.037 -0.068 0.000 0.644 49 A CB -0.662 18.428 19.000 0.149 0.000 0.805 49 A HN 1.063 nan 8.150 nan 0.000 0.449 50 Y N -0.576 119.519 120.300 -0.342 0.000 2.373 50 Y HA 0.029 4.580 4.550 0.000 0.000 0.293 50 Y C 1.806 177.472 175.900 -0.390 0.000 1.129 50 Y CA 1.249 58.959 58.100 -0.652 0.000 1.226 50 Y CB -0.563 37.041 38.460 -1.426 0.000 1.000 50 Y HN 0.281 nan 8.280 nan 0.000 0.549 51 E N 2.090 121.751 120.200 -0.898 0.000 2.110 51 E HA -0.231 4.119 4.350 0.000 0.000 0.193 51 E C 2.196 178.657 176.600 -0.233 0.000 0.988 51 E CA 1.957 58.029 56.400 -0.547 0.000 0.804 51 E CB -0.325 29.034 29.700 -0.568 0.000 0.745 51 E HN 0.639 nan 8.360 nan 0.000 0.458 52 K N 0.180 120.426 120.400 -0.257 0.000 2.147 52 K HA -0.183 4.137 4.320 0.000 0.000 0.205 52 K C 1.447 177.964 176.600 -0.139 0.000 1.049 52 K CA 1.452 57.628 56.287 -0.184 0.000 0.936 52 K CB -0.062 32.312 32.500 -0.210 0.000 0.722 52 K HN 0.021 nan 8.250 nan 0.000 0.446 53 E N 1.478 121.585 120.200 -0.153 0.000 2.028 53 E HA -0.127 4.223 4.350 0.000 0.000 0.190 53 E C 2.294 178.972 176.600 0.129 0.000 0.984 53 E CA 0.857 57.245 56.400 -0.019 0.000 0.800 53 E CB -0.460 29.283 29.700 0.073 0.000 0.758 53 E HN 0.340 nan 8.360 nan 0.000 0.448 54 L N 0.678 122.036 121.223 0.225 0.000 2.012 54 L HA -0.208 4.132 4.340 0.000 0.000 0.210 54 L C 2.896 179.874 176.870 0.180 0.000 1.073 54 L CA 1.582 56.587 54.840 0.275 0.000 0.748 54 L CB -0.394 41.864 42.059 0.332 0.000 0.891 54 L HN 0.113 nan 8.230 nan 0.000 0.431 55 R N 0.700 121.259 120.500 0.098 0.000 2.091 55 R HA -0.264 4.076 4.340 0.000 0.000 0.238 55 R C 2.329 178.664 176.300 0.058 0.000 1.136 55 R CA 2.106 58.244 56.100 0.063 0.000 0.959 55 R CB -0.145 30.156 30.300 0.003 0.000 0.856 55 R HN 0.153 nan 8.270 nan 0.000 0.437 56 K N -0.058 120.365 120.400 0.038 0.000 2.063 56 K HA -0.114 4.207 4.320 0.000 0.000 0.208 56 K C 1.904 178.539 176.600 0.058 0.000 1.048 56 K CA 1.601 57.908 56.287 0.034 0.000 0.928 56 K CB -0.233 32.274 32.500 0.012 0.000 0.713 56 K HN 0.304 nan 8.250 nan 0.000 0.442 57 A N 0.994 123.864 122.820 0.084 0.000 1.877 57 A HA -0.144 4.177 4.320 0.000 0.000 0.216 57 A C 2.141 179.773 177.584 0.080 0.000 1.186 57 A CA 1.529 53.616 52.037 0.084 0.000 0.620 57 A CB -0.509 18.563 19.000 0.120 0.000 0.822 57 A HN 0.317 nan 8.150 nan 0.000 0.443 58 R N -0.722 119.854 120.500 0.126 0.000 2.080 58 R HA -0.174 4.166 4.340 0.000 0.000 0.236 58 R C 2.375 178.798 176.300 0.205 0.000 1.137 58 R CA 1.638 57.841 56.100 0.172 0.000 0.943 58 R CB -0.353 30.088 30.300 0.236 0.000 0.846 58 R HN 0.797 nan 8.270 nan 0.000 0.431 59 E N 0.724 121.002 120.200 0.130 0.000 2.118 59 E HA -0.226 4.125 4.350 0.000 0.000 0.195 59 E C 1.897 178.552 176.600 0.090 0.000 0.992 59 E CA 1.332 57.789 56.400 0.095 0.000 0.804 59 E CB -0.060 29.666 29.700 0.042 0.000 0.741 59 E HN 0.322 nan 8.360 nan 0.000 0.458 60 I N 0.783 121.390 120.570 0.062 0.000 2.286 60 I HA -0.206 3.964 4.170 0.000 0.000 0.245 60 I C 2.559 178.681 176.117 0.008 0.000 1.104 60 I CA 0.946 62.267 61.300 0.035 0.000 1.397 60 I CB -0.237 37.778 38.000 0.024 0.000 1.072 60 I HN 0.176 nan 8.210 nan 0.000 0.417 61 A N 0.539 123.345 122.820 -0.025 0.000 1.877 61 A HA -0.220 4.100 4.320 0.000 0.000 0.216 61 A C 2.150 179.613 177.584 -0.201 0.000 1.186 61 A CA 1.589 53.544 52.037 -0.137 0.000 0.620 61 A CB -1.065 17.798 19.000 -0.229 0.000 0.822 61 A HN 0.345 nan 8.150 nan 0.000 0.443 62 F N -0.310 119.550 119.950 -0.151 0.000 2.134 62 F HA -0.126 4.401 4.527 0.000 0.000 0.299 62 F C 2.412 178.126 175.800 -0.144 0.000 1.097 62 F CA 1.763 59.602 58.000 -0.269 0.000 1.264 62 F CB -0.155 38.586 39.000 -0.430 0.000 1.001 62 F HN 0.367 nan 8.300 nan 0.000 0.479 63 E N 0.371 120.639 120.200 0.113 0.000 2.085 63 E HA -0.289 4.061 4.350 0.000 0.000 0.194 63 E C 2.148 178.802 176.600 0.091 0.000 0.994 63 E CA 1.457 57.925 56.400 0.113 0.000 0.801 63 E CB -0.156 29.593 29.700 0.081 0.000 0.743 63 E HN 0.508 nan 8.360 nan 0.000 0.453 64 E N 0.016 120.239 120.200 0.039 0.000 2.106 64 E HA -0.203 4.148 4.350 0.000 0.000 0.192 64 E C 2.182 178.802 176.600 0.033 0.000 0.984 64 E CA 0.776 57.189 56.400 0.021 0.000 0.806 64 E CB -0.042 29.649 29.700 -0.015 0.000 0.750 64 E HN 0.255 nan 8.360 nan 0.000 0.458 65 L N 0.318 121.552 121.223 0.018 0.000 2.017 65 L HA -0.034 4.307 4.340 0.000 0.000 0.208 65 L C 2.250 179.239 176.870 0.200 0.000 1.073 65 L CA 2.374 57.248 54.840 0.057 0.000 0.745 65 L CB -0.836 41.197 42.059 -0.044 0.000 0.894 65 L HN 0.200 nan 8.230 nan 0.000 0.432 66 G N -1.605 107.389 108.800 0.324 0.000 2.421 66 G HA2 -0.324 3.636 3.960 0.000 0.000 0.216 66 G HA3 -0.324 3.636 3.960 0.000 0.000 0.216 66 G C 1.711 176.710 174.900 0.165 0.000 1.171 66 G CA 1.017 46.337 45.100 0.366 0.000 0.775 66 G HN 0.539 nan 8.290 nan 0.000 0.543 67 S N -0.097 115.679 115.700 0.128 0.000 2.383 67 S HA -0.204 4.266 4.470 0.000 0.000 0.229 67 S C 2.317 176.949 174.600 0.054 0.000 1.030 67 S CA 2.043 60.287 58.200 0.074 0.000 1.002 67 S CB -0.369 62.867 63.200 0.060 0.000 0.829 67 S HN 0.509 nan 8.310 nan 0.000 0.467 68 Q N 0.173 120.006 119.800 0.056 0.000 2.084 68 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 68 Q C 2.498 178.521 176.000 0.038 0.000 0.978 68 Q CA 1.443 57.270 55.803 0.039 0.000 0.844 68 Q CB -0.479 28.279 28.738 0.033 0.000 0.898 68 Q HN 0.786 nan 8.270 nan 0.000 0.426 69 A N 0.608 123.460 122.820 0.054 0.000 1.933 69 A HA -0.197 4.123 4.320 0.000 0.000 0.218 69 A C 1.965 179.556 177.584 0.011 0.000 1.175 69 A CA 1.313 53.369 52.037 0.032 0.000 0.628 69 A CB -0.431 18.590 19.000 0.035 0.000 0.814 69 A HN 0.239 nan 8.150 nan 0.000 0.444 70 R N -0.619 119.892 120.500 0.018 0.000 2.080 70 R HA -0.140 4.200 4.340 0.000 0.000 0.236 70 R C 2.425 178.729 176.300 0.006 0.000 1.137 70 R CA 1.395 57.498 56.100 0.006 0.000 0.943 70 R CB -0.443 29.867 30.300 0.017 0.000 0.846 70 R HN 0.492 nan 8.270 nan 0.000 0.431 71 A N 0.511 123.339 122.820 0.013 0.000 2.032 71 A HA -0.147 4.173 4.320 0.000 0.000 0.221 71 A C 1.906 179.494 177.584 0.007 0.000 1.165 71 A CA 1.289 53.333 52.037 0.010 0.000 0.645 71 A CB -0.387 18.621 19.000 0.014 0.000 0.807 71 A HN 0.289 nan 8.150 nan 0.000 0.453 72 L N -1.436 119.791 121.223 0.006 0.000 2.591 72 L HA 0.234 4.574 4.340 0.000 0.000 0.228 72 L C 1.672 178.540 176.870 -0.004 0.000 1.133 72 L CA 0.485 55.327 54.840 0.004 0.000 0.880 72 L CB -0.104 41.960 42.059 0.008 0.000 1.033 72 L HN 0.544 nan 8.230 nan 0.000 0.450 73 G N 0.134 108.930 108.800 -0.008 0.000 2.162 73 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 73 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 73 G C 0.459 175.342 174.900 -0.028 0.000 0.976 73 G CA 0.127 45.218 45.100 -0.016 0.000 0.655 73 G HN 0.518 nan 8.290 nan 0.000 0.533 74 A N 0.121 122.923 122.820 -0.031 0.000 2.386 74 A HA 0.580 4.901 4.320 0.000 0.000 0.248 74 A C 0.985 178.529 177.584 -0.067 0.000 1.082 74 A CA 0.900 52.907 52.037 -0.051 0.000 0.789 74 A CB 0.345 19.318 19.000 -0.044 0.000 1.025 74 A HN 0.953 nan 8.150 nan 0.000 0.490 75 D N -0.945 119.402 120.400 -0.088 0.000 2.469 75 D HA 0.484 5.124 4.640 0.000 0.000 0.213 75 D C 0.049 176.257 176.300 -0.152 0.000 1.135 75 D CA 0.557 54.493 54.000 -0.107 0.000 0.834 75 D CB 0.502 41.249 40.800 -0.087 0.000 1.009 75 D HN 0.662 nan 8.370 nan 0.000 0.507 76 A N -0.091 122.639 122.820 -0.151 0.000 2.587 76 A HA 0.687 5.007 4.320 0.000 0.000 0.293 76 A C -1.578 175.930 177.584 -0.127 0.000 1.087 76 A CA -0.791 51.139 52.037 -0.179 0.000 0.692 76 A CB 1.943 20.864 19.000 -0.131 0.000 1.291 76 A HN 0.095 nan 8.150 nan 0.000 0.407 77 V N 1.566 121.421 119.914 -0.099 0.000 2.443 77 V HA 0.599 4.720 4.120 0.000 0.000 0.293 77 V C 0.013 176.170 176.094 0.105 0.000 1.021 77 V CA -0.417 61.917 62.300 0.056 0.000 0.848 77 V CB 1.062 33.014 31.823 0.215 0.000 0.998 77 V HN 1.220 nan 8.190 nan 0.000 0.424 78 V N 1.176 121.139 119.914 0.082 0.000 3.166 78 V HA 1.017 5.137 4.120 0.000 0.000 0.317 78 V C 0.983 177.138 176.094 0.101 0.000 1.136 78 V CA -0.230 62.122 62.300 0.087 0.000 1.035 78 V CB 1.266 33.123 31.823 0.057 0.000 1.110 78 V HN 1.564 nan 8.190 nan 0.000 0.450 79 G N 0.915 109.771 108.800 0.093 0.000 2.305 79 G HA2 -0.228 3.732 3.960 0.000 0.000 0.287 79 G HA3 -0.228 3.732 3.960 0.000 0.000 0.287 79 G C -0.128 174.819 174.900 0.079 0.000 1.036 79 G CA 0.611 45.760 45.100 0.081 0.000 0.887 79 G HN 0.915 nan 8.290 nan 0.000 0.505 80 I N 0.228 120.859 120.570 0.102 0.000 2.588 80 I HA 0.303 4.473 4.170 0.000 0.000 0.283 80 I C 0.359 176.514 176.117 0.063 0.000 1.119 80 I CA -0.055 61.303 61.300 0.097 0.000 1.419 80 I CB 1.011 39.117 38.000 0.178 0.000 1.394 80 I HN 0.199 nan 8.210 nan 0.000 0.562 81 D N 6.699 127.108 120.400 0.015 0.000 2.498 81 D HA 0.578 5.219 4.640 0.000 0.000 0.247 81 D C -0.985 175.272 176.300 -0.072 0.000 1.070 81 D CA -0.403 53.593 54.000 -0.006 0.000 0.842 81 D CB 1.416 42.211 40.800 -0.009 0.000 1.361 81 D HN 0.250 nan 8.370 nan 0.000 0.484 82 I N 2.622 123.150 120.570 -0.070 0.000 2.406 82 I HA 0.412 4.582 4.170 0.000 0.000 0.290 82 I C -0.646 175.348 176.117 -0.205 0.000 0.999 82 I CA -0.847 60.343 61.300 -0.184 0.000 1.124 82 I CB 1.732 39.646 38.000 -0.143 0.000 1.289 82 I HN 0.165 nan 8.210 nan 0.000 0.441 83 D N 5.250 125.470 120.400 -0.300 0.000 2.457 83 D HA 0.415 5.055 4.640 0.000 0.000 0.240 83 D C -1.287 174.788 176.300 -0.376 0.000 1.041 83 D CA -0.349 53.522 54.000 -0.214 0.000 0.861 83 D CB 2.466 43.206 40.800 -0.099 0.000 1.394 83 D HN 0.268 nan 8.370 nan 0.000 0.473 84 Y N 0.433 120.734 120.300 0.001 0.000 2.341 84 Y HA 0.415 4.965 4.550 0.000 0.000 0.338 84 Y C 0.241 176.133 175.900 -0.013 0.000 0.965 84 Y CA -0.829 57.271 58.100 0.001 0.000 1.108 84 Y CB 1.862 40.336 38.460 0.024 0.000 1.180 84 Y HN 0.199 nan 8.280 nan 0.000 0.458 85 E N 1.146 121.401 120.200 0.092 0.000 2.256 85 E HA 0.468 4.818 4.350 0.000 0.000 0.268 85 E C -1.228 175.373 176.600 0.001 0.000 0.877 85 E CA -0.668 55.753 56.400 0.034 0.000 0.757 85 E CB 1.389 31.089 29.700 -0.001 0.000 1.183 85 E HN 0.535 nan 8.360 nan 0.000 0.418 86 T N 3.030 117.567 114.554 -0.028 0.000 2.832 86 T HA 0.483 4.833 4.350 0.000 0.000 0.296 86 T C -0.228 174.419 174.700 -0.087 0.000 0.968 86 T CA -0.423 61.624 62.100 -0.088 0.000 1.107 86 T CB 0.481 69.281 68.868 -0.114 0.000 0.916 86 T HN 0.401 nan 8.240 nan 0.000 0.517 87 V N 0.045 119.895 119.914 -0.107 0.000 3.074 87 V HA 1.070 5.191 4.120 0.000 0.000 0.314 87 V C 0.203 176.234 176.094 -0.106 0.000 1.117 87 V CA -0.245 62.003 62.300 -0.087 0.000 1.014 87 V CB 1.120 32.905 31.823 -0.064 0.000 1.057 87 V HN 1.348 nan 8.190 nan 0.000 0.438 88 G N 0.864 109.615 108.800 -0.081 0.000 2.661 88 G HA2 -0.101 3.859 3.960 0.000 0.000 0.685 88 G HA3 -0.101 3.859 3.960 0.000 0.000 0.685 88 G C 0.014 174.868 174.900 -0.077 0.000 1.298 88 G CA 0.260 45.313 45.100 -0.078 0.000 0.855 88 G HN 0.957 nan 8.290 nan 0.000 0.560 89 Q N -0.117 119.645 119.800 -0.063 0.000 2.061 89 Q HA -0.104 4.237 4.340 0.000 0.000 0.204 89 Q C 1.634 177.594 176.000 -0.066 0.000 0.984 89 Q CA 1.725 57.496 55.803 -0.054 0.000 0.846 89 Q CB -0.108 28.606 28.738 -0.040 0.000 0.902 89 Q HN 0.561 nan 8.270 nan 0.000 0.421 90 N N -0.535 118.114 118.700 -0.085 0.000 2.279 90 N HA 0.112 4.853 4.740 0.000 0.000 0.226 90 N C 0.354 175.771 175.510 -0.154 0.000 1.126 90 N CA 0.598 53.593 53.050 -0.092 0.000 0.846 90 N CB 0.814 39.259 38.487 -0.069 0.000 1.050 90 N HN 0.290 nan 8.380 nan 0.000 0.502 91 G N 0.355 109.053 108.800 -0.169 0.000 2.402 91 G HA2 -0.284 3.676 3.960 0.000 0.000 0.300 91 G HA3 -0.284 3.676 3.960 0.000 0.000 0.300 91 G C 0.072 174.691 174.900 -0.468 0.000 0.987 91 G CA 0.896 45.852 45.100 -0.239 0.000 0.881 91 G HN 0.355 nan 8.290 nan 0.000 0.512 97 S N 3.210 118.753 115.700 -0.262 0.000 2.561 97 S HA 0.917 5.388 4.470 0.000 0.000 0.303 97 S C -0.811 173.618 174.600 -0.286 0.000 1.110 97 S CA -0.848 57.217 58.200 -0.225 0.000 1.034 97 S CB 2.073 65.182 63.200 -0.152 0.000 1.010 97 S HN 0.658 nan 8.310 nan 0.000 0.482 98 V N 2.509 122.226 119.914 -0.329 0.000 2.630 98 V HA 0.901 5.021 4.120 0.000 0.000 0.305 98 V C 0.106 176.053 176.094 -0.246 0.000 1.046 98 V CA -0.574 61.489 62.300 -0.394 0.000 0.934 98 V CB 1.529 32.874 31.823 -0.798 0.000 1.003 98 V HN 1.161 nan 8.190 nan 0.000 0.451 99 S N 1.554 117.150 115.700 -0.172 0.000 2.541 99 S HA 0.982 5.453 4.470 0.000 0.000 0.271 99 S C -0.415 174.166 174.600 -0.032 0.000 1.133 99 S CA -0.062 58.087 58.200 -0.086 0.000 0.876 99 S CB 2.138 65.301 63.200 -0.061 0.000 1.105 99 S HN 1.484 nan 8.310 nan 0.000 0.470 100 G N 0.270 109.077 108.800 0.012 0.000 2.561 100 G HA2 0.616 4.577 3.960 0.000 0.000 0.310 100 G HA3 0.616 4.577 3.960 0.000 0.000 0.310 100 G C -1.638 173.300 174.900 0.063 0.000 1.292 100 G CA -0.624 44.510 45.100 0.056 0.000 0.811 100 G HN 0.824 nan 8.290 nan 0.000 0.482 101 T N 1.024 115.627 114.554 0.083 0.000 2.791 101 T HA 0.646 4.996 4.350 0.000 0.000 0.288 101 T C 0.372 175.114 174.700 0.070 0.000 0.999 101 T CA 0.282 62.436 62.100 0.090 0.000 0.952 101 T CB 1.157 70.106 68.868 0.135 0.000 0.938 101 T HN 1.099 nan 8.240 nan 0.000 0.444 102 A N 3.365 126.217 122.820 0.054 0.000 2.488 102 A HA 0.596 4.916 4.320 0.000 0.000 0.249 102 A C 0.411 177.982 177.584 -0.022 0.000 1.083 102 A CA -0.344 51.703 52.037 0.017 0.000 0.768 102 A CB -0.238 18.773 19.000 0.020 0.000 1.017 102 A HN 1.009 nan 8.150 nan 0.000 0.496 103 V N -0.156 119.710 119.914 -0.079 0.000 3.049 103 V HA 0.745 4.865 4.120 0.000 0.000 0.309 103 V C -0.722 175.284 176.094 -0.146 0.000 1.148 103 V CA -1.317 60.882 62.300 -0.169 0.000 0.990 103 V CB 1.760 33.409 31.823 -0.291 0.000 1.039 103 V HN 0.735 nan 8.190 nan 0.000 0.430 104 K N 2.209 122.515 120.400 -0.157 0.000 2.172 104 K HA 0.742 5.062 4.320 0.000 0.000 0.276 104 K C 0.148 176.667 176.600 -0.136 0.000 1.013 104 K CA 0.172 56.388 56.287 -0.118 0.000 0.913 104 K CB 1.578 34.026 32.500 -0.087 0.000 1.055 104 K HN 1.164 nan 8.250 nan 0.000 0.461 105 T N -0.196 114.295 114.554 -0.104 0.000 2.942 105 T HA 0.587 4.937 4.350 0.000 0.000 0.289 105 T C -0.721 173.941 174.700 -0.065 0.000 1.044 105 T CA -1.092 60.952 62.100 -0.092 0.000 1.023 105 T CB 1.592 70.409 68.868 -0.085 0.000 1.123 105 T HN 0.498 nan 8.240 nan 0.000 0.512 106 R N 0.862 121.331 120.500 -0.053 0.000 2.538 106 R HA 0.380 4.720 4.340 0.000 0.000 0.292 106 R C -0.471 175.811 176.300 -0.031 0.000 1.008 106 R CA -0.841 55.237 56.100 -0.038 0.000 0.896 106 R CB 1.436 31.718 30.300 -0.031 0.000 1.187 106 R HN 0.634 nan 8.270 nan 0.000 0.440 107 R N 2.772 123.256 120.500 -0.027 0.000 2.583 107 R HA -0.060 4.280 4.340 0.000 0.000 0.274 107 R C 0.228 176.518 176.300 -0.016 0.000 0.998 107 R CA 0.757 56.844 56.100 -0.021 0.000 1.081 107 R CB 0.311 30.599 30.300 -0.019 0.000 0.940 107 R HN 0.809 nan 8.270 nan 0.000 0.413 108 N N 1.951 120.644 118.700 -0.013 0.000 2.381 108 N HA -0.072 4.669 4.740 0.000 0.000 0.182 108 N C 0.222 175.728 175.510 -0.007 0.000 1.025 108 N CA 0.574 53.619 53.050 -0.008 0.000 0.888 108 N CB 0.169 38.652 38.487 -0.006 0.000 0.965 108 N HN 0.408 nan 8.380 nan 0.000 0.438 109 I N 0.000 120.565 120.570 -0.008 0.000 2.984 109 I HA 0.000 4.170 4.170 0.000 0.000 0.288 109 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 109 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494