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 1l1s_1_A DATA FIRST_RESID 3 DATA SEQUENCE DYRVVFHIDE DDESRVLLLI SNVRNLXADL ESVRIEVVAY SXGVNVLRRD DATA SEQUENCE SEYSGDVSEL TGQGVRFCAC SNTLRASGXD GDDLLEGVDV VSSGVGHIVR DATA SEQUENCE RQTEGWAYIR P 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.076 176.300 -0.373 0.000 2.045 3 D CA 0.000 53.814 54.000 -0.310 0.000 0.868 3 D CB 0.000 40.643 40.800 -0.261 0.000 0.688 4 Y N 1.240 121.459 120.300 -0.135 0.000 2.346 4 Y HA 0.546 5.096 4.550 0.001 0.000 0.330 4 Y C 0.494 176.231 175.900 -0.272 0.000 1.178 4 Y CA 0.408 58.408 58.100 -0.166 0.000 1.331 4 Y CB 0.796 39.194 38.460 -0.104 0.000 1.253 4 Y HN -0.104 nan 8.280 nan 0.000 0.529 5 R N 1.884 122.260 120.500 -0.206 0.000 2.532 5 R HA 0.677 5.017 4.340 0.001 0.000 0.297 5 R C -1.794 174.381 176.300 -0.210 0.000 0.984 5 R CA -0.907 54.833 56.100 -0.600 0.000 0.884 5 R CB 2.461 31.893 30.300 -1.446 0.000 1.182 5 R HN 0.490 nan 8.270 nan 0.000 0.442 6 V N 3.348 123.294 119.914 0.054 0.000 2.888 6 V HA 0.589 4.709 4.120 0.001 0.000 0.309 6 V C -1.560 174.780 176.094 0.410 0.000 1.114 6 V CA -0.700 61.736 62.300 0.225 0.000 0.940 6 V CB 2.345 34.165 31.823 -0.006 0.000 1.021 6 V HN 0.496 nan 8.190 nan 0.000 0.426 7 V N 7.307 127.402 119.914 0.303 0.000 2.448 7 V HA 0.674 4.794 4.120 0.001 0.000 0.295 7 V C -0.947 175.196 176.094 0.081 0.000 1.025 7 V CA -0.373 62.078 62.300 0.252 0.000 0.859 7 V CB 1.511 33.433 31.823 0.164 0.000 0.988 7 V HN 0.778 nan 8.190 nan 0.000 0.431 8 F N 5.414 125.408 119.950 0.072 0.000 2.377 8 F HA 0.528 5.055 4.527 0.000 0.000 0.328 8 F C 0.372 176.228 175.800 0.093 0.000 1.094 8 F CA -0.156 57.849 58.000 0.010 0.000 1.093 8 F CB 1.073 40.052 39.000 -0.036 0.000 1.214 8 F HN 0.637 nan 8.300 nan 0.000 0.518 9 H N 3.733 122.860 119.070 0.095 0.000 2.658 9 H HA 0.630 5.187 4.556 0.001 0.000 0.337 9 H C -1.593 173.729 175.328 -0.011 0.000 1.009 9 H CA -0.821 55.273 56.048 0.075 0.000 1.231 9 H CB 1.441 31.287 29.762 0.140 0.000 1.508 9 H HN 0.703 nan 8.280 nan 0.000 0.517 10 I N 5.445 126.163 120.570 0.246 0.000 2.534 10 I HA 0.140 4.311 4.170 0.001 0.000 0.288 10 I C -1.088 174.967 176.117 -0.104 0.000 1.077 10 I CA -0.653 60.652 61.300 0.008 0.000 1.051 10 I CB 1.654 39.647 38.000 -0.012 0.000 1.234 10 I HN 0.812 nan 8.210 nan 0.000 0.425 11 D N 4.166 124.445 120.400 -0.201 0.000 2.563 11 D HA 0.252 4.893 4.640 0.001 0.000 0.237 11 D C -0.493 175.734 176.300 -0.122 0.000 1.282 11 D CA -0.170 53.655 54.000 -0.291 0.000 0.816 11 D CB 0.359 40.876 40.800 -0.472 0.000 1.066 11 D HN 0.483 nan 8.370 nan 0.000 0.501 12 E N 0.049 120.194 120.200 -0.091 0.000 2.392 12 E HA 0.372 4.723 4.350 0.001 0.000 0.269 12 E C -0.651 175.922 176.600 -0.046 0.000 0.924 12 E CA -0.769 55.601 56.400 -0.050 0.000 0.784 12 E CB 1.511 31.182 29.700 -0.048 0.000 1.292 12 E HN 0.050 nan 8.360 nan 0.000 0.447 13 D N -0.294 120.095 120.400 -0.017 0.000 2.540 13 D HA 0.005 4.646 4.640 0.001 0.000 0.229 13 D C -0.589 175.729 176.300 0.031 0.000 1.250 13 D CA -0.251 53.746 54.000 -0.004 0.000 0.817 13 D CB -0.393 40.430 40.800 0.038 0.000 1.060 13 D HN 0.450 nan 8.370 nan 0.000 0.508 14 D N 0.396 120.804 120.400 0.014 0.000 2.455 14 D HA -0.012 4.628 4.640 0.001 0.000 0.241 14 D C 1.261 177.588 176.300 0.046 0.000 1.138 14 D CA -0.430 53.591 54.000 0.034 0.000 0.877 14 D CB 1.593 42.401 40.800 0.014 0.000 1.187 14 D HN 0.066 nan 8.370 nan 0.000 0.451 15 E N 2.054 122.314 120.200 0.100 0.000 2.055 15 E HA -0.374 3.977 4.350 0.001 0.000 0.209 15 E C 1.739 178.379 176.600 0.067 0.000 1.036 15 E CA 2.580 59.069 56.400 0.148 0.000 0.849 15 E CB -0.211 29.568 29.700 0.131 0.000 0.767 15 E HN 0.634 nan 8.360 nan 0.000 0.461 16 S N 0.190 115.912 115.700 0.036 0.000 2.374 16 S HA -0.297 4.174 4.470 0.001 0.000 0.227 16 S C 2.078 176.669 174.600 -0.015 0.000 1.037 16 S CA 1.511 59.718 58.200 0.012 0.000 1.024 16 S CB -0.534 62.670 63.200 0.007 0.000 0.861 16 S HN 0.280 nan 8.310 nan 0.000 0.456 17 R N 1.064 121.546 120.500 -0.030 0.000 2.075 17 R HA 0.037 4.378 4.340 0.001 0.000 0.232 17 R C 2.138 178.381 176.300 -0.095 0.000 1.126 17 R CA 1.404 57.471 56.100 -0.056 0.000 0.963 17 R CB -0.766 29.498 30.300 -0.060 0.000 0.858 17 R HN 0.362 nan 8.270 nan 0.000 0.435 18 V N 0.863 120.691 119.914 -0.143 0.000 2.295 18 V HA -0.231 3.890 4.120 0.001 0.000 0.246 18 V C 2.258 178.224 176.094 -0.213 0.000 1.049 18 V CA 1.785 63.913 62.300 -0.287 0.000 1.024 18 V CB -0.452 30.975 31.823 -0.660 0.000 0.648 18 V HN 0.330 nan 8.190 nan 0.000 0.447 19 L N -0.816 120.347 121.223 -0.100 0.000 2.131 19 L HA -0.160 4.180 4.340 0.001 0.000 0.210 19 L C 2.420 179.263 176.870 -0.045 0.000 1.092 19 L CA 0.916 55.737 54.840 -0.031 0.000 0.759 19 L CB -0.511 41.568 42.059 0.034 0.000 0.903 19 L HN 0.335 nan 8.230 nan 0.000 0.435 20 L N -0.069 121.125 121.223 -0.049 0.000 2.056 20 L HA -0.187 4.153 4.340 0.001 0.000 0.207 20 L C 2.309 179.141 176.870 -0.064 0.000 1.078 20 L CA 1.538 56.353 54.840 -0.041 0.000 0.749 20 L CB -0.508 41.533 42.059 -0.030 0.000 0.901 20 L HN 0.144 nan 8.230 nan 0.000 0.433 21 L N -0.494 120.672 121.223 -0.095 0.000 1.989 21 L HA -0.210 4.131 4.340 0.001 0.000 0.211 21 L C 2.370 179.099 176.870 -0.234 0.000 1.071 21 L CA 1.967 56.709 54.840 -0.164 0.000 0.749 21 L CB -0.598 41.370 42.059 -0.152 0.000 0.890 21 L HN 0.283 nan 8.230 nan 0.000 0.431 22 I N -0.685 119.795 120.570 -0.150 0.000 2.151 22 I HA -0.360 3.811 4.170 0.001 0.000 0.243 22 I C 2.761 178.819 176.117 -0.098 0.000 1.080 22 I CA 1.754 62.992 61.300 -0.104 0.000 1.339 22 I CB -0.672 37.301 38.000 -0.045 0.000 1.039 22 I HN 0.495 nan 8.210 nan 0.000 0.409 23 S N 1.155 116.813 115.700 -0.070 0.000 2.370 23 S HA -0.204 4.266 4.470 0.001 0.000 0.226 23 S C 1.889 176.456 174.600 -0.055 0.000 1.033 23 S CA 1.863 60.035 58.200 -0.045 0.000 1.011 23 S CB -0.345 62.840 63.200 -0.025 0.000 0.852 23 S HN 0.401 nan 8.310 nan 0.000 0.457 24 N N 1.107 119.763 118.700 -0.074 0.000 2.166 24 N HA -0.047 4.694 4.740 0.001 0.000 0.186 24 N C 1.795 177.251 175.510 -0.089 0.000 1.019 24 N CA 1.363 54.397 53.050 -0.026 0.000 0.856 24 N CB -0.916 37.619 38.487 0.080 0.000 0.993 24 N HN 0.311 nan 8.380 nan 0.000 0.426 25 V N 1.501 121.225 119.914 -0.317 0.000 2.295 25 V HA -0.187 3.934 4.120 0.001 0.000 0.246 25 V C 2.350 178.387 176.094 -0.096 0.000 1.049 25 V CA 1.524 63.635 62.300 -0.315 0.000 1.024 25 V CB -0.328 31.259 31.823 -0.393 0.000 0.648 25 V HN 0.270 nan 8.190 nan 0.000 0.447 26 R N -0.040 120.419 120.500 -0.069 0.000 2.075 26 R HA -0.169 4.172 4.340 0.001 0.000 0.232 26 R C 2.271 178.566 176.300 -0.008 0.000 1.126 26 R CA 1.855 57.941 56.100 -0.024 0.000 0.963 26 R CB -0.564 29.727 30.300 -0.015 0.000 0.858 26 R HN 0.672 nan 8.270 nan 0.000 0.435 27 N N 0.261 118.957 118.700 -0.008 0.000 2.069 27 N HA -0.159 4.581 4.740 0.001 0.000 0.191 27 N C 0.688 176.203 175.510 0.009 0.000 1.031 27 N CA 0.409 53.461 53.050 0.003 0.000 0.852 27 N CB -0.001 38.490 38.487 0.007 0.000 1.018 27 N HN -0.066 nan 8.380 nan 0.000 0.423 31 D N -0.789 119.605 120.400 -0.010 0.000 2.346 31 D HA 0.239 4.880 4.640 0.001 0.000 0.206 31 D C -0.064 176.216 176.300 -0.034 0.000 1.001 31 D CA 0.789 54.776 54.000 -0.023 0.000 0.871 31 D CB 0.175 40.953 40.800 -0.036 0.000 0.943 31 D HN 0.209 nan 8.370 nan 0.000 0.518 32 L N 1.159 122.364 121.223 -0.030 0.000 2.313 32 L HA 0.316 4.656 4.340 0.001 0.000 0.283 32 L C 1.024 177.920 176.870 0.043 0.000 1.013 32 L CA -0.285 54.545 54.840 -0.017 0.000 0.816 32 L CB 1.734 43.748 42.059 -0.074 0.000 1.236 32 L HN -0.060 nan 8.230 nan 0.000 0.419 33 E N 0.794 121.038 120.200 0.074 0.000 2.049 33 E HA -0.153 4.197 4.350 0.001 0.000 0.198 33 E C 0.235 176.873 176.600 0.063 0.000 1.007 33 E CA 1.415 57.852 56.400 0.062 0.000 0.809 33 E CB 0.069 29.807 29.700 0.064 0.000 0.749 33 E HN 0.418 nan 8.360 nan 0.000 0.450 34 S N 0.236 115.995 115.700 0.099 0.000 2.707 34 S HA 0.455 4.925 4.470 0.001 0.000 0.303 34 S C -1.292 173.376 174.600 0.113 0.000 1.132 34 S CA -0.716 57.526 58.200 0.071 0.000 1.046 34 S CB 1.569 64.783 63.200 0.023 0.000 1.004 34 S HN 0.045 nan 8.310 nan 0.000 0.483 35 V N 5.782 125.738 119.914 0.070 0.000 2.851 35 V HA 0.634 4.755 4.120 0.001 0.000 0.307 35 V C -0.933 175.172 176.094 0.018 0.000 1.129 35 V CA -0.812 61.528 62.300 0.065 0.000 0.932 35 V CB 2.053 33.925 31.823 0.080 0.000 1.024 35 V HN 0.943 nan 8.190 nan 0.000 0.426 36 R N 6.032 126.504 120.500 -0.046 0.000 2.294 36 R HA 0.733 5.073 4.340 0.001 0.000 0.319 36 R C -1.255 175.073 176.300 0.046 0.000 0.984 36 R CA -0.460 55.615 56.100 -0.042 0.000 0.861 36 R CB 1.112 31.300 30.300 -0.186 0.000 1.104 36 R HN 0.762 nan 8.270 nan 0.000 0.451 37 I N 3.226 123.887 120.570 0.151 0.000 2.509 37 I HA 0.352 4.523 4.170 0.001 0.000 0.293 37 I C -0.439 175.821 176.117 0.238 0.000 1.020 37 I CA -0.770 60.673 61.300 0.238 0.000 1.088 37 I CB 2.266 40.365 38.000 0.166 0.000 1.267 37 I HN 0.555 nan 8.210 nan 0.000 0.430 38 E N 4.788 125.176 120.200 0.313 0.000 2.266 38 E HA 0.565 4.915 4.350 0.001 0.000 0.268 38 E C -1.467 175.198 176.600 0.108 0.000 0.879 38 E CA -0.815 55.678 56.400 0.156 0.000 0.762 38 E CB 3.466 33.273 29.700 0.178 0.000 1.199 38 E HN 0.217 nan 8.360 nan 0.000 0.422 39 V N 2.932 122.786 119.914 -0.100 0.000 2.350 39 V HA 0.230 4.350 4.120 0.001 0.000 0.285 39 V C -0.403 175.726 176.094 0.059 0.000 1.014 39 V CA -0.777 61.483 62.300 -0.067 0.000 0.831 39 V CB 1.547 33.109 31.823 -0.433 0.000 1.000 39 V HN 0.418 nan 8.190 nan 0.000 0.433 40 V N 4.574 124.579 119.914 0.152 0.000 2.350 40 V HA 0.768 4.889 4.120 0.001 0.000 0.276 40 V C 0.456 176.651 176.094 0.168 0.000 1.028 40 V CA -0.302 62.099 62.300 0.168 0.000 0.860 40 V CB 1.418 33.361 31.823 0.200 0.000 0.990 40 V HN 0.945 nan 8.190 nan 0.000 0.453 41 A N 5.972 128.886 122.820 0.157 0.000 2.318 41 A HA 0.932 5.253 4.320 0.001 0.000 0.317 41 A C -0.982 176.694 177.584 0.153 0.000 1.159 41 A CA -0.501 51.596 52.037 0.099 0.000 0.799 41 A CB 1.017 20.077 19.000 0.101 0.000 1.194 41 A HN 0.996 nan 8.150 nan 0.000 0.479 42 Y N 0.872 121.221 120.300 0.081 0.000 2.705 42 Y HA 0.807 5.358 4.550 0.000 0.000 0.332 42 Y C 0.357 176.295 175.900 0.064 0.000 1.157 42 Y CA -0.748 57.384 58.100 0.054 0.000 1.091 42 Y CB 0.306 38.782 38.460 0.027 0.000 1.301 42 Y HN 1.580 nan 8.280 nan 0.000 0.488 46 V N 0.086 120.027 119.914 0.045 0.000 2.759 46 V HA -0.055 4.065 4.120 0.001 0.000 0.256 46 V C 2.113 178.232 176.094 0.043 0.000 1.080 46 V CA 2.059 64.392 62.300 0.056 0.000 1.101 46 V CB -0.663 31.202 31.823 0.070 0.000 0.698 46 V HN 0.201 nan 8.190 nan 0.000 0.477 47 N N 1.133 119.859 118.700 0.043 0.000 2.348 47 N HA -0.108 4.632 4.740 0.001 0.000 0.185 47 N C 1.691 177.241 175.510 0.067 0.000 1.019 47 N CA 1.631 54.712 53.050 0.051 0.000 0.880 47 N CB -0.494 38.028 38.487 0.058 0.000 0.965 47 N HN 0.529 nan 8.380 nan 0.000 0.437 48 V N 1.032 120.976 119.914 0.049 0.000 2.759 48 V HA -0.080 4.040 4.120 0.001 0.000 0.256 48 V C 1.879 177.977 176.094 0.006 0.000 1.080 48 V CA 0.968 63.295 62.300 0.044 0.000 1.101 48 V CB -0.269 31.496 31.823 -0.096 0.000 0.698 48 V HN 0.277 nan 8.190 nan 0.000 0.477 49 L N -0.811 120.409 121.223 -0.006 0.000 2.592 49 L HA 0.188 4.528 4.340 0.001 0.000 0.227 49 L C 1.112 177.966 176.870 -0.025 0.000 1.127 49 L CA 0.005 54.818 54.840 -0.045 0.000 0.884 49 L CB -0.289 41.767 42.059 -0.004 0.000 1.065 49 L HN 0.192 nan 8.230 nan 0.000 0.457 50 R N 0.498 120.999 120.500 0.001 0.000 2.694 50 R HA 0.049 4.389 4.340 0.001 0.000 0.268 50 R C 1.375 177.667 176.300 -0.012 0.000 1.061 50 R CA -0.090 56.011 56.100 0.001 0.000 1.133 50 R CB 0.743 31.051 30.300 0.013 0.000 1.020 50 R HN 0.069 nan 8.270 nan 0.000 0.475 51 R N 1.341 121.833 120.500 -0.013 0.000 2.096 51 R HA -0.143 4.198 4.340 0.001 0.000 0.235 51 R C 0.598 176.885 176.300 -0.021 0.000 1.127 51 R CA 2.104 58.192 56.100 -0.020 0.000 0.968 51 R CB -0.023 30.268 30.300 -0.015 0.000 0.861 51 R HN 0.700 nan 8.270 nan 0.000 0.440 52 D N -0.288 120.102 120.400 -0.016 0.000 2.325 52 D HA -0.025 4.616 4.640 0.001 0.000 0.234 52 D C 0.016 176.299 176.300 -0.028 0.000 1.122 52 D CA -0.085 53.902 54.000 -0.022 0.000 0.850 52 D CB 0.156 40.946 40.800 -0.017 0.000 0.921 52 D HN -0.026 nan 8.370 nan 0.000 0.513 53 S N 0.339 116.028 115.700 -0.019 0.000 2.565 53 S HA 0.035 4.505 4.470 0.001 0.000 0.276 53 S C 1.306 175.854 174.600 -0.086 0.000 1.326 53 S CA -0.559 57.632 58.200 -0.015 0.000 1.045 53 S CB 0.821 64.061 63.200 0.066 0.000 0.918 53 S HN 0.341 nan 8.310 nan 0.000 0.505 54 E N 3.019 123.086 120.200 -0.221 0.000 2.409 54 E HA -0.167 4.183 4.350 0.001 0.000 0.198 54 E C 0.160 176.526 176.600 -0.391 0.000 1.024 54 E CA 1.253 57.440 56.400 -0.355 0.000 0.861 54 E CB -0.336 29.047 29.700 -0.528 0.000 0.788 54 E HN 0.908 nan 8.360 nan 0.000 0.521 55 Y N 1.327 121.594 120.300 -0.056 0.000 2.485 55 Y HA 0.137 4.687 4.550 0.000 0.000 0.260 55 Y C 2.391 178.230 175.900 -0.102 0.000 1.173 55 Y CA 0.162 58.220 58.100 -0.071 0.000 1.252 55 Y CB 0.456 38.872 38.460 -0.073 0.000 1.123 55 Y HN 0.124 nan 8.280 nan 0.000 0.524 56 S N -0.458 115.249 115.700 0.011 0.000 2.374 56 S HA -0.230 4.241 4.470 0.001 0.000 0.227 56 S C 2.358 176.929 174.600 -0.047 0.000 1.037 56 S CA 1.349 59.525 58.200 -0.041 0.000 1.024 56 S CB -1.117 62.057 63.200 -0.043 0.000 0.861 56 S HN 0.529 nan 8.310 nan 0.000 0.456 57 G N 2.075 110.858 108.800 -0.029 0.000 2.421 57 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 57 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 57 G C 1.207 176.098 174.900 -0.015 0.000 1.171 57 G CA 1.068 46.155 45.100 -0.022 0.000 0.775 57 G HN 0.486 nan 8.290 nan 0.000 0.543 58 D N 0.167 120.569 120.400 0.004 0.000 2.117 58 D HA -0.088 4.552 4.640 0.001 0.000 0.197 58 D C 2.804 179.079 176.300 -0.042 0.000 0.987 58 D CA 0.875 54.883 54.000 0.012 0.000 0.829 58 D CB -0.320 40.515 40.800 0.058 0.000 0.961 58 D HN 0.195 nan 8.370 nan 0.000 0.460 59 V N 1.536 121.357 119.914 -0.156 0.000 2.295 59 V HA -0.238 3.882 4.120 0.001 0.000 0.246 59 V C 2.741 178.687 176.094 -0.247 0.000 1.049 59 V CA 2.013 64.049 62.300 -0.440 0.000 1.024 59 V CB -0.650 30.793 31.823 -0.632 0.000 0.648 59 V HN 0.265 nan 8.190 nan 0.000 0.447 60 S N 0.028 115.650 115.700 -0.128 0.000 2.368 60 S HA -0.288 4.182 4.470 0.001 0.000 0.225 60 S C 1.981 176.583 174.600 0.003 0.000 1.030 60 S CA 1.815 59.983 58.200 -0.052 0.000 0.999 60 S CB -0.491 62.687 63.200 -0.037 0.000 0.844 60 S HN 0.736 nan 8.310 nan 0.000 0.459 61 E N 1.180 121.385 120.200 0.008 0.000 2.058 61 E HA -0.131 4.220 4.350 0.001 0.000 0.194 61 E C 2.097 178.738 176.600 0.069 0.000 0.997 61 E CA 1.397 57.816 56.400 0.032 0.000 0.801 61 E CB -0.330 29.385 29.700 0.026 0.000 0.746 61 E HN 0.636 nan 8.360 nan 0.000 0.450 62 L N 0.472 121.761 121.223 0.111 0.000 2.201 62 L HA -0.127 4.213 4.340 0.001 0.000 0.212 62 L C 2.585 179.584 176.870 0.216 0.000 1.105 62 L CA 1.239 56.186 54.840 0.178 0.000 0.775 62 L CB -0.324 41.908 42.059 0.289 0.000 0.913 62 L HN 0.219 nan 8.230 nan 0.000 0.440 63 T N -0.410 114.287 114.554 0.237 0.000 2.777 63 T HA -0.119 4.231 4.350 0.001 0.000 0.266 63 T C 1.828 176.602 174.700 0.123 0.000 1.040 63 T CA 1.371 63.602 62.100 0.217 0.000 1.141 63 T CB -0.395 68.573 68.868 0.167 0.000 0.868 63 T HN 0.559 nan 8.240 nan 0.000 0.444 64 G N 0.796 109.649 108.800 0.088 0.000 2.448 64 G HA2 -0.171 3.789 3.960 0.001 0.000 0.219 64 G HA3 -0.171 3.789 3.960 0.001 0.000 0.219 64 G C 1.296 176.232 174.900 0.059 0.000 1.127 64 G CA 0.302 45.439 45.100 0.062 0.000 0.766 64 G HN 0.493 nan 8.290 nan 0.000 0.552 65 Q N -0.533 119.308 119.800 0.068 0.000 2.365 65 Q HA 0.321 4.662 4.340 0.001 0.000 0.203 65 Q C 1.643 177.678 176.000 0.058 0.000 0.929 65 Q CA 0.293 56.129 55.803 0.056 0.000 0.948 65 Q CB 0.429 29.198 28.738 0.052 0.000 1.043 65 Q HN 0.477 nan 8.270 nan 0.000 0.505 66 G N -0.042 108.800 108.800 0.070 0.000 2.179 66 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 66 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 66 G C 0.132 175.074 174.900 0.071 0.000 0.990 66 G CA -0.207 44.933 45.100 0.068 0.000 0.646 66 G HN 0.198 nan 8.290 nan 0.000 0.517 67 V N 1.842 121.797 119.914 0.068 0.000 2.508 67 V HA 0.431 4.551 4.120 0.001 0.000 0.281 67 V C 1.021 177.121 176.094 0.011 0.000 1.041 67 V CA -0.131 62.166 62.300 -0.004 0.000 1.016 67 V CB 1.376 33.152 31.823 -0.078 0.000 0.984 67 V HN 0.428 nan 8.190 nan 0.000 0.478 68 R N 4.464 124.939 120.500 -0.042 0.000 2.215 68 R HA 0.418 4.758 4.340 0.001 0.000 0.336 68 R C -1.367 174.874 176.300 -0.097 0.000 0.996 68 R CA -0.464 55.650 56.100 0.022 0.000 0.847 68 R CB 0.468 30.810 30.300 0.070 0.000 1.127 68 R HN 0.524 nan 8.270 nan 0.000 0.465 69 F N 3.497 123.471 119.950 0.040 0.000 2.404 69 F HA 0.343 4.870 4.527 0.001 0.000 0.345 69 F C 0.070 175.876 175.800 0.009 0.000 1.110 69 F CA -0.376 57.642 58.000 0.029 0.000 1.130 69 F CB 1.336 40.344 39.000 0.015 0.000 1.129 69 F HN 0.391 nan 8.300 nan 0.000 0.500 70 C N 2.995 122.380 119.300 0.142 0.000 2.369 70 C HA 0.851 5.311 4.460 0.001 0.000 0.322 70 C C 0.229 175.262 174.990 0.072 0.000 1.258 70 C CA -1.017 58.026 59.018 0.042 0.000 1.487 70 C CB 0.286 27.974 27.740 -0.088 0.000 2.165 70 C HN 0.940 nan 8.230 nan 0.000 0.483 71 A N 1.413 124.263 122.820 0.049 0.000 2.312 71 A HA 0.665 4.986 4.320 0.001 0.000 0.328 71 A C -0.193 177.414 177.584 0.038 0.000 1.158 71 A CA -0.285 51.789 52.037 0.062 0.000 0.821 71 A CB 0.598 19.629 19.000 0.051 0.000 1.170 71 A HN 1.022 nan 8.150 nan 0.000 0.490 72 C N 2.017 121.357 119.300 0.066 0.000 2.464 72 C HA 0.381 4.841 4.460 0.001 0.000 0.370 72 C C 2.089 177.088 174.990 0.014 0.000 1.267 72 C CA 0.345 59.385 59.018 0.036 0.000 1.781 72 C CB -0.673 27.103 27.740 0.060 0.000 2.431 72 C HN 1.015 nan 8.230 nan 0.000 0.556 73 S N 3.949 119.644 115.700 -0.008 0.000 2.402 73 S HA -0.170 4.300 4.470 0.001 0.000 0.233 73 S C 1.542 176.138 174.600 -0.007 0.000 1.030 73 S CA 2.493 60.687 58.200 -0.009 0.000 1.003 73 S CB -0.356 62.832 63.200 -0.019 0.000 0.813 73 S HN 0.943 nan 8.310 nan 0.000 0.477 74 N N 0.045 118.736 118.700 -0.015 0.000 2.132 74 N HA -0.073 4.668 4.740 0.001 0.000 0.187 74 N C 2.128 177.639 175.510 0.001 0.000 1.038 74 N CA 1.611 54.652 53.050 -0.015 0.000 0.846 74 N CB -0.537 37.928 38.487 -0.036 0.000 1.012 74 N HN 0.604 nan 8.380 nan 0.000 0.429 75 T N 1.043 115.604 114.554 0.012 0.000 2.685 75 T HA -0.196 4.154 4.350 0.001 0.000 0.268 75 T C 1.965 176.688 174.700 0.039 0.000 1.034 75 T CA 0.985 63.111 62.100 0.042 0.000 1.149 75 T CB -0.928 67.997 68.868 0.095 0.000 0.860 75 T HN 0.105 nan 8.240 nan 0.000 0.449 76 L N 0.884 122.128 121.223 0.034 0.000 1.991 76 L HA -0.244 4.097 4.340 0.001 0.000 0.221 76 L C 3.229 180.111 176.870 0.021 0.000 1.079 76 L CA 2.508 57.365 54.840 0.028 0.000 0.778 76 L CB -0.679 41.392 42.059 0.020 0.000 0.893 76 L HN 0.367 nan 8.230 nan 0.000 0.437 77 R N 0.217 120.726 120.500 0.014 0.000 2.082 77 R HA -0.221 4.119 4.340 0.001 0.000 0.234 77 R C 2.328 178.636 176.300 0.013 0.000 1.136 77 R CA 1.813 57.919 56.100 0.010 0.000 0.935 77 R CB -0.481 29.822 30.300 0.005 0.000 0.842 77 R HN 0.346 nan 8.270 nan 0.000 0.430 78 A N 0.074 122.903 122.820 0.015 0.000 2.009 78 A HA -0.172 4.149 4.320 0.001 0.000 0.222 78 A C 1.911 179.509 177.584 0.023 0.000 1.175 78 A CA 2.199 54.247 52.037 0.018 0.000 0.651 78 A CB -0.428 18.585 19.000 0.022 0.000 0.815 78 A HN 0.493 nan 8.150 nan 0.000 0.459 79 S N -0.803 114.913 115.700 0.026 0.000 2.582 79 S HA 0.449 4.920 4.470 0.001 0.000 0.234 79 S C 0.992 175.605 174.600 0.021 0.000 0.961 79 S CA 0.321 58.538 58.200 0.028 0.000 0.953 79 S CB -0.585 62.636 63.200 0.036 0.000 0.800 79 S HN 1.490 nan 8.310 nan 0.000 0.471 83 G N -0.363 108.440 108.800 0.006 0.000 2.479 83 G HA2 -0.231 3.730 3.960 0.001 0.000 0.220 83 G HA3 -0.231 3.730 3.960 0.001 0.000 0.220 83 G C 0.836 175.739 174.900 0.004 0.000 1.115 83 G CA 1.119 46.222 45.100 0.005 0.000 0.757 83 G HN 0.507 nan 8.290 nan 0.000 0.560 84 D N 0.463 120.865 120.400 0.003 0.000 2.269 84 D HA -0.011 4.630 4.640 0.001 0.000 0.208 84 D C 1.736 178.037 176.300 0.001 0.000 0.963 84 D CA 0.578 54.579 54.000 0.002 0.000 0.864 84 D CB 0.040 40.841 40.800 0.002 0.000 0.936 84 D HN 0.233 nan 8.370 nan 0.000 0.505 85 D N -0.339 120.063 120.400 0.003 0.000 2.323 85 D HA 0.020 4.660 4.640 0.001 0.000 0.209 85 D C 0.597 176.898 176.300 0.001 0.000 0.973 85 D CA 0.158 54.160 54.000 0.003 0.000 0.874 85 D CB 0.578 41.382 40.800 0.007 0.000 0.930 85 D HN 0.247 nan 8.370 nan 0.000 0.521 86 L N 1.125 122.349 121.223 0.002 0.000 2.375 86 L HA 0.208 4.548 4.340 0.001 0.000 0.271 86 L C 0.343 177.207 176.870 -0.010 0.000 1.107 86 L CA -0.953 53.886 54.840 -0.002 0.000 0.806 86 L CB 0.942 43.004 42.059 0.005 0.000 1.146 86 L HN -0.118 nan 8.230 nan 0.000 0.447 87 L N 2.207 123.416 121.223 -0.023 0.000 2.483 87 L HA 0.036 4.377 4.340 0.001 0.000 0.275 87 L C 0.507 177.364 176.870 -0.022 0.000 1.220 87 L CA 0.226 55.047 54.840 -0.033 0.000 0.833 87 L CB 0.387 42.407 42.059 -0.065 0.000 1.102 87 L HN 0.669 nan 8.230 nan 0.000 0.490 88 E N 2.798 122.988 120.200 -0.016 0.000 2.384 88 E HA 0.393 4.743 4.350 0.001 0.000 0.266 88 E C 0.781 177.382 176.600 0.003 0.000 1.012 88 E CA 0.128 56.526 56.400 -0.003 0.000 0.901 88 E CB 0.267 29.966 29.700 -0.001 0.000 0.967 88 E HN 0.908 nan 8.360 nan 0.000 0.435 89 G N 1.945 110.757 108.800 0.020 0.000 2.254 89 G HA2 -0.279 3.681 3.960 0.001 0.000 0.225 89 G HA3 -0.279 3.681 3.960 0.001 0.000 0.225 89 G C 0.212 175.153 174.900 0.068 0.000 1.003 89 G CA -0.060 45.066 45.100 0.043 0.000 0.622 89 G HN 0.547 nan 8.290 nan 0.000 0.507 90 V N 2.760 122.703 119.914 0.048 0.000 2.555 90 V HA 0.453 4.574 4.120 0.001 0.000 0.286 90 V C 0.094 176.222 176.094 0.058 0.000 1.044 90 V CA -0.277 62.069 62.300 0.076 0.000 1.026 90 V CB 1.392 33.238 31.823 0.038 0.000 0.981 90 V HN 0.313 nan 8.190 nan 0.000 0.480 91 D N 2.955 123.393 120.400 0.063 0.000 2.332 91 D HA 0.568 5.208 4.640 0.001 0.000 0.252 91 D C -0.465 175.834 176.300 -0.002 0.000 1.050 91 D CA -0.264 53.748 54.000 0.020 0.000 0.970 91 D CB 2.200 43.001 40.800 0.002 0.000 1.141 91 D HN 0.267 nan 8.370 nan 0.000 0.485 92 V N 1.078 120.978 119.914 -0.024 0.000 2.495 92 V HA 0.413 4.533 4.120 0.001 0.000 0.298 92 V C 0.210 176.258 176.094 -0.076 0.000 1.031 92 V CA -0.804 61.476 62.300 -0.034 0.000 0.871 92 V CB 1.640 33.453 31.823 -0.017 0.000 0.988 92 V HN 0.420 nan 8.190 nan 0.000 0.432 93 V N 1.801 121.653 119.914 -0.103 0.000 2.881 93 V HA 0.575 4.696 4.120 0.001 0.000 0.316 93 V C 1.139 177.190 176.094 -0.073 0.000 1.070 93 V CA 0.178 62.391 62.300 -0.144 0.000 0.976 93 V CB 1.581 33.228 31.823 -0.293 0.000 1.038 93 V HN 0.867 nan 8.190 nan 0.000 0.446 94 S N 0.900 116.568 115.700 -0.054 0.000 2.399 94 S HA -0.029 4.442 4.470 0.001 0.000 0.231 94 S C 0.972 175.548 174.600 -0.039 0.000 1.022 94 S CA 1.039 59.217 58.200 -0.036 0.000 0.983 94 S CB -0.283 62.901 63.200 -0.026 0.000 0.803 94 S HN 1.602 nan 8.310 nan 0.000 0.480 95 S N -0.780 114.896 115.700 -0.040 0.000 2.603 95 S HA 0.593 5.063 4.470 0.001 0.000 0.274 95 S C 0.777 175.345 174.600 -0.053 0.000 1.168 95 S CA -0.234 57.929 58.200 -0.063 0.000 0.963 95 S CB 1.173 64.328 63.200 -0.075 0.000 1.078 95 S HN 0.277 nan 8.310 nan 0.000 0.477 96 G N 2.518 111.263 108.800 -0.093 0.000 2.453 96 G HA2 -0.140 3.820 3.960 0.001 0.000 0.215 96 G HA3 -0.140 3.820 3.960 0.001 0.000 0.215 96 G C 1.527 176.373 174.900 -0.090 0.000 1.201 96 G CA 1.482 46.563 45.100 -0.032 0.000 0.784 96 G HN 1.337 nan 8.290 nan 0.000 0.545 97 V N -0.144 119.590 119.914 -0.300 0.000 2.407 97 V HA 0.042 4.162 4.120 0.001 0.000 0.248 97 V C 2.832 178.842 176.094 -0.139 0.000 1.055 97 V CA 2.000 64.160 62.300 -0.234 0.000 1.049 97 V CB -1.463 30.184 31.823 -0.294 0.000 0.662 97 V HN 0.330 nan 8.190 nan 0.000 0.455 98 G N -0.358 108.374 108.800 -0.115 0.000 2.421 98 G HA2 -0.339 3.622 3.960 0.001 0.000 0.216 98 G HA3 -0.339 3.622 3.960 0.001 0.000 0.216 98 G C 1.463 176.325 174.900 -0.064 0.000 1.171 98 G CA 1.305 46.356 45.100 -0.082 0.000 0.775 98 G HN 0.696 nan 8.290 nan 0.000 0.543 99 H N 0.698 119.696 119.070 -0.120 0.000 2.352 99 H HA 0.046 4.602 4.556 0.001 0.000 0.299 99 H C 2.518 177.750 175.328 -0.160 0.000 1.097 99 H CA 1.570 57.538 56.048 -0.134 0.000 1.311 99 H CB -0.207 29.488 29.762 -0.113 0.000 1.377 99 H HN 0.345 nan 8.280 nan 0.000 0.504 100 I N -0.764 119.722 120.570 -0.140 0.000 2.226 100 I HA -0.258 3.912 4.170 0.001 0.000 0.245 100 I C 2.263 178.241 176.117 -0.232 0.000 1.100 100 I CA 1.098 62.294 61.300 -0.173 0.000 1.374 100 I CB -0.243 37.716 38.000 -0.068 0.000 1.057 100 I HN 0.165 nan 8.210 nan 0.000 0.413 101 V N 0.824 120.618 119.914 -0.199 0.000 2.358 101 V HA -0.240 3.880 4.120 0.001 0.000 0.246 101 V C 2.564 178.548 176.094 -0.183 0.000 1.047 101 V CA 1.739 63.930 62.300 -0.181 0.000 1.035 101 V CB -0.722 31.017 31.823 -0.139 0.000 0.658 101 V HN 0.367 nan 8.190 nan 0.000 0.452 102 R N -0.346 120.025 120.500 -0.215 0.000 2.073 102 R HA -0.175 4.166 4.340 0.001 0.000 0.234 102 R C 2.519 178.647 176.300 -0.286 0.000 1.134 102 R CA 1.603 57.573 56.100 -0.216 0.000 0.952 102 R CB -0.372 29.796 30.300 -0.221 0.000 0.850 102 R HN 0.305 nan 8.270 nan 0.000 0.433 103 R N 1.035 121.247 120.500 -0.480 0.000 2.080 103 R HA -0.130 4.210 4.340 0.001 0.000 0.236 103 R C 2.310 178.478 176.300 -0.220 0.000 1.137 103 R CA 1.681 57.398 56.100 -0.638 0.000 0.943 103 R CB -0.206 29.547 30.300 -0.913 0.000 0.846 103 R HN 0.269 nan 8.270 nan 0.000 0.431 104 Q N -1.169 118.549 119.800 -0.136 0.000 2.096 104 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 104 Q C 1.830 177.831 176.000 0.002 0.000 0.982 104 Q CA 2.063 57.855 55.803 -0.019 0.000 0.850 104 Q CB -0.011 28.669 28.738 -0.097 0.000 0.901 104 Q HN 0.389 nan 8.270 nan 0.000 0.422 105 T N 0.847 115.372 114.554 -0.048 0.000 2.915 105 T HA -0.119 4.231 4.350 0.001 0.000 0.269 105 T C 1.003 175.715 174.700 0.020 0.000 1.071 105 T CA 1.088 63.173 62.100 -0.024 0.000 1.132 105 T CB -0.073 68.764 68.868 -0.051 0.000 0.878 105 T HN 0.321 nan 8.240 nan 0.000 0.479 106 E N 0.016 120.246 120.200 0.050 0.000 2.476 106 E HA 0.291 4.641 4.350 0.001 0.000 0.191 106 E C 1.445 178.186 176.600 0.235 0.000 1.064 106 E CA 0.143 56.627 56.400 0.139 0.000 0.866 106 E CB 0.088 29.888 29.700 0.167 0.000 0.952 106 E HN 0.500 nan 8.360 nan 0.000 0.492 107 G N 0.550 109.468 108.800 0.198 0.000 2.176 107 G HA2 -0.218 3.743 3.960 0.001 0.000 0.232 107 G HA3 -0.218 3.743 3.960 0.001 0.000 0.232 107 G C -0.314 174.707 174.900 0.202 0.000 0.986 107 G CA -0.427 44.766 45.100 0.155 0.000 0.643 107 G HN 0.122 nan 8.290 nan 0.000 0.522 108 W N 1.257 122.552 121.300 -0.009 0.000 2.170 108 W HA 0.699 5.360 4.660 0.001 0.000 0.336 108 W C 0.758 177.290 176.519 0.021 0.000 1.283 108 W CA 0.105 57.454 57.345 0.007 0.000 1.224 108 W CB 0.549 30.007 29.460 -0.005 0.000 1.132 108 W HN 0.553 nan 8.180 nan 0.000 0.571 109 A N 2.721 125.680 122.820 0.231 0.000 2.304 109 A HA 0.486 4.807 4.320 0.001 0.000 0.271 109 A C -1.787 175.908 177.584 0.185 0.000 1.091 109 A CA -0.315 51.812 52.037 0.150 0.000 0.812 109 A CB 0.323 19.360 19.000 0.062 0.000 1.056 109 A HN 0.602 nan 8.150 nan 0.000 0.489 110 Y N 1.676 121.962 120.300 -0.025 0.000 2.376 110 Y HA 0.619 5.169 4.550 0.001 0.000 0.340 110 Y C -1.127 174.689 175.900 -0.141 0.000 0.965 110 Y CA -1.333 56.732 58.100 -0.058 0.000 1.078 110 Y CB 1.242 39.701 38.460 -0.001 0.000 1.193 110 Y HN 0.446 nan 8.280 nan 0.000 0.452 111 I N 7.352 127.505 120.570 -0.697 0.000 2.466 111 I HA 0.417 4.587 4.170 0.001 0.000 0.289 111 I C -0.744 174.937 176.117 -0.728 0.000 1.026 111 I CA -0.812 60.050 61.300 -0.731 0.000 1.078 111 I CB 1.775 39.232 38.000 -0.906 0.000 1.249 111 I HN 0.603 nan 8.210 nan 0.000 0.429 112 R N 6.928 127.074 120.500 -0.589 0.000 2.335 112 R HA 0.503 4.843 4.340 0.001 0.000 0.302 112 R C -2.464 173.709 176.300 -0.211 0.000 1.147 112 R CA -1.403 54.441 56.100 -0.428 0.000 1.111 112 R CB 0.658 30.673 30.300 -0.474 0.000 1.122 112 R HN 0.378 nan 8.270 nan 0.000 0.557 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 113 P CB 0.000 31.722 31.700 0.037 0.000 0.726