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 2jaz_1_C DATA FIRST_RESID 2 DATA SEQUENCE ELKNSISDYT EAEFVQLLKE IEKENVAATD DVLDVLLEHF VKITEHPDGT DATA SEQUENCE DLIYYPSDNR DDSPEGIVKE IKEWRAANGK PGFKQG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.586 176.600 -0.024 0.000 1.382 2 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 2 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 3 L N 2.475 123.677 121.223 -0.036 0.000 2.536 3 L HA 0.188 4.528 4.340 -0.000 0.000 0.282 3 L C 0.385 177.295 176.870 0.067 0.000 1.174 3 L CA -0.469 54.328 54.840 -0.072 0.000 0.989 3 L CB -0.494 41.331 42.059 -0.390 0.000 1.311 3 L HN 0.353 nan 8.230 nan 0.000 0.455 4 K N 1.737 122.211 120.400 0.125 0.000 2.202 4 K HA 0.095 4.415 4.320 -0.000 0.000 0.238 4 K C 0.671 177.477 176.600 0.343 0.000 1.070 4 K CA -0.246 56.083 56.287 0.070 0.000 0.859 4 K CB 0.495 32.831 32.500 -0.274 0.000 1.140 4 K HN 0.382 nan 8.250 nan 0.000 0.515 5 N N -0.371 118.456 118.700 0.211 0.000 2.368 5 N HA -0.023 4.717 4.740 -0.000 0.000 0.178 5 N C 0.025 175.629 175.510 0.157 0.000 1.076 5 N CA 0.257 53.422 53.050 0.191 0.000 0.889 5 N CB 0.529 39.081 38.487 0.108 0.000 1.040 5 N HN 0.570 nan 8.380 nan 0.000 0.463 6 S N -0.779 115.031 115.700 0.183 0.000 2.607 6 S HA 0.420 4.890 4.470 -0.000 0.000 0.273 6 S C 0.856 175.597 174.600 0.235 0.000 1.148 6 S CA -0.722 57.559 58.200 0.136 0.000 0.833 6 S CB 1.208 64.445 63.200 0.061 0.000 1.130 6 S HN -0.215 nan 8.310 nan 0.000 0.470 7 I N 2.101 122.722 120.570 0.086 0.000 2.335 7 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 7 I C 2.752 178.915 176.117 0.075 0.000 1.129 7 I CA 2.063 63.362 61.300 -0.001 0.000 1.402 7 I CB -1.694 36.062 38.000 -0.406 0.000 1.069 7 I HN 0.947 nan 8.210 nan 0.000 0.424 8 S N -0.151 115.570 115.700 0.035 0.000 2.500 8 S HA -0.137 4.333 4.470 -0.000 0.000 0.239 8 S C 1.267 175.928 174.600 0.101 0.000 0.989 8 S CA 0.951 59.181 58.200 0.049 0.000 0.951 8 S CB -0.322 62.887 63.200 0.015 0.000 0.759 8 S HN 0.433 nan 8.310 nan 0.000 0.523 9 D N -0.336 120.142 120.400 0.129 0.000 2.354 9 D HA 0.143 4.783 4.640 -0.000 0.000 0.209 9 D C -0.633 175.675 176.300 0.012 0.000 1.015 9 D CA 0.333 54.352 54.000 0.032 0.000 0.867 9 D CB 0.086 40.851 40.800 -0.059 0.000 0.933 9 D HN 0.474 nan 8.370 nan 0.000 0.520 10 Y N 1.178 121.607 120.300 0.216 0.000 2.331 10 Y HA 0.185 4.735 4.550 -0.000 0.000 0.338 10 Y C 1.178 177.280 175.900 0.337 0.000 0.992 10 Y CA -0.872 57.413 58.100 0.309 0.000 1.121 10 Y CB 1.240 39.999 38.460 0.499 0.000 1.184 10 Y HN -0.255 nan 8.280 nan 0.000 0.469 11 T N -1.402 113.366 114.554 0.357 0.000 2.816 11 T HA 0.159 4.509 4.350 -0.000 0.000 0.282 11 T C 1.011 175.785 174.700 0.122 0.000 0.993 11 T CA -0.659 61.575 62.100 0.223 0.000 0.994 11 T CB 1.010 69.953 68.868 0.124 0.000 1.025 11 T HN 0.748 nan 8.240 nan 0.000 0.529 12 E N 0.673 120.802 120.200 -0.117 0.000 2.097 12 E HA -0.197 4.152 4.350 -0.000 0.000 0.196 12 E C 2.464 178.989 176.600 -0.126 0.000 1.000 12 E CA 1.329 57.482 56.400 -0.412 0.000 0.804 12 E CB -0.474 29.009 29.700 -0.361 0.000 0.740 12 E HN 0.810 nan 8.360 nan 0.000 0.454 13 A N 1.529 124.336 122.820 -0.022 0.000 1.902 13 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 13 A C 1.928 179.564 177.584 0.086 0.000 1.181 13 A CA 1.583 53.634 52.037 0.024 0.000 0.623 13 A CB -0.452 18.564 19.000 0.026 0.000 0.818 13 A HN 0.200 nan 8.150 nan 0.000 0.443 14 E N -1.607 118.690 120.200 0.161 0.000 2.110 14 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 14 E C 1.725 178.521 176.600 0.326 0.000 0.988 14 E CA 1.165 57.721 56.400 0.260 0.000 0.804 14 E CB -0.248 29.661 29.700 0.349 0.000 0.745 14 E HN 0.693 nan 8.360 nan 0.000 0.458 15 F N 0.946 120.981 119.950 0.142 0.000 2.186 15 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 15 F C 2.110 177.908 175.800 -0.005 0.000 1.090 15 F CA 0.841 58.849 58.000 0.014 0.000 1.307 15 F CB -0.021 38.962 39.000 -0.028 0.000 1.019 15 F HN -0.202 nan 8.300 nan 0.000 0.489 16 V N 0.181 120.157 119.914 0.102 0.000 2.407 16 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 16 V C 2.219 178.289 176.094 -0.040 0.000 1.055 16 V CA 2.193 64.503 62.300 0.016 0.000 1.049 16 V CB -0.738 31.095 31.823 0.015 0.000 0.662 16 V HN 0.390 nan 8.190 nan 0.000 0.455 17 Q N -0.784 119.013 119.800 -0.005 0.000 2.124 17 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 17 Q C 2.256 178.226 176.000 -0.050 0.000 0.977 17 Q CA 1.649 57.447 55.803 -0.009 0.000 0.850 17 Q CB -0.298 28.462 28.738 0.036 0.000 0.901 17 Q HN 0.565 nan 8.270 nan 0.000 0.429 18 L N 0.371 121.534 121.223 -0.100 0.000 2.093 18 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 18 L C 1.791 178.525 176.870 -0.227 0.000 1.085 18 L CA 1.531 56.272 54.840 -0.166 0.000 0.755 18 L CB -0.265 41.609 42.059 -0.309 0.000 0.904 18 L HN 0.171 nan 8.230 nan 0.000 0.435 19 L N -0.656 120.398 121.223 -0.281 0.000 2.093 19 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 19 L C 2.403 179.171 176.870 -0.169 0.000 1.085 19 L CA 0.778 55.467 54.840 -0.252 0.000 0.755 19 L CB -0.639 41.298 42.059 -0.204 0.000 0.904 19 L HN 0.186 nan 8.230 nan 0.000 0.435 20 K N -0.156 120.173 120.400 -0.117 0.000 2.217 20 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 20 K C 1.899 178.455 176.600 -0.073 0.000 1.051 20 K CA 0.782 57.018 56.287 -0.084 0.000 0.952 20 K CB -0.067 32.399 32.500 -0.057 0.000 0.736 20 K HN 0.158 nan 8.250 nan 0.000 0.453 21 E N 1.315 121.471 120.200 -0.073 0.000 2.107 21 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 21 E C 1.853 178.417 176.600 -0.060 0.000 0.982 21 E CA 0.795 57.163 56.400 -0.053 0.000 0.809 21 E CB -0.137 29.537 29.700 -0.043 0.000 0.756 21 E HN 0.228 nan 8.360 nan 0.000 0.459 22 I N 0.616 121.131 120.570 -0.092 0.000 2.315 22 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 22 I C 2.176 178.245 176.117 -0.081 0.000 1.117 22 I CA 1.190 62.434 61.300 -0.093 0.000 1.404 22 I CB -0.229 37.667 38.000 -0.174 0.000 1.071 22 I HN 0.178 nan 8.210 nan 0.000 0.419 23 E N 0.713 120.851 120.200 -0.102 0.000 2.110 23 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 23 E C 2.133 178.706 176.600 -0.046 0.000 0.988 23 E CA 1.112 57.462 56.400 -0.082 0.000 0.804 23 E CB -0.067 29.578 29.700 -0.092 0.000 0.745 23 E HN 0.380 nan 8.360 nan 0.000 0.458 24 K N 0.930 121.305 120.400 -0.042 0.000 2.025 24 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 24 K C 1.881 178.470 176.600 -0.018 0.000 1.049 24 K CA 1.139 57.409 56.287 -0.027 0.000 0.933 24 K CB 0.172 32.657 32.500 -0.026 0.000 0.714 24 K HN -0.073 nan 8.250 nan 0.000 0.438 25 E N 0.803 120.993 120.200 -0.016 0.000 2.204 25 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 25 E C 1.588 178.190 176.600 0.004 0.000 0.989 25 E CA 0.803 57.200 56.400 -0.006 0.000 0.824 25 E CB -0.341 29.357 29.700 -0.003 0.000 0.756 25 E HN 0.441 nan 8.360 nan 0.000 0.477 26 N N 0.214 118.921 118.700 0.011 0.000 2.149 26 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 26 N C 1.653 177.170 175.510 0.012 0.000 1.019 26 N CA 1.444 54.514 53.050 0.033 0.000 0.857 26 N CB 0.233 38.749 38.487 0.049 0.000 0.997 26 N HN 0.063 nan 8.380 nan 0.000 0.426 27 V N -2.500 117.414 119.914 0.000 0.000 3.596 27 V HA 0.486 4.606 4.120 -0.000 0.000 0.289 27 V C 0.543 176.633 176.094 -0.007 0.000 1.336 27 V CA -0.425 61.872 62.300 -0.005 0.000 1.137 27 V CB -0.475 31.342 31.823 -0.009 0.000 0.966 27 V HN 0.084 nan 8.190 nan 0.000 0.428 28 A N 0.360 123.176 122.820 -0.006 0.000 2.346 28 A HA 0.771 5.090 4.320 -0.000 0.000 0.252 28 A C 1.844 179.424 177.584 -0.007 0.000 1.089 28 A CA 0.363 52.396 52.037 -0.006 0.000 0.797 28 A CB 0.599 19.596 19.000 -0.005 0.000 1.047 28 A HN 0.974 nan 8.150 nan 0.000 0.494 29 A N 0.612 123.428 122.820 -0.007 0.000 1.927 29 A HA 0.071 4.391 4.320 -0.000 0.000 0.220 29 A C 1.482 179.061 177.584 -0.008 0.000 1.185 29 A CA 2.531 54.563 52.037 -0.007 0.000 0.639 29 A CB -1.126 17.871 19.000 -0.006 0.000 0.820 29 A HN 1.688 nan 8.150 nan 0.000 0.451 30 T N -5.474 109.076 114.554 -0.007 0.000 2.858 30 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 30 T C -0.494 174.202 174.700 -0.007 0.000 1.052 30 T CA -0.236 61.860 62.100 -0.008 0.000 1.009 30 T CB 1.545 70.410 68.868 -0.006 0.000 1.241 30 T HN -0.003 nan 8.240 nan 0.000 0.542 31 D N -0.140 120.255 120.400 -0.009 0.000 2.368 31 D HA 0.172 4.812 4.640 -0.000 0.000 0.218 31 D C 0.574 176.874 176.300 -0.000 0.000 1.112 31 D CA -0.025 53.971 54.000 -0.007 0.000 0.834 31 D CB 0.207 40.996 40.800 -0.017 0.000 0.953 31 D HN 0.469 nan 8.370 nan 0.000 0.505 32 D N 0.196 120.596 120.400 0.001 0.000 2.106 32 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 32 D C 2.197 178.503 176.300 0.010 0.000 0.997 32 D CA 0.937 54.940 54.000 0.005 0.000 0.834 32 D CB -0.051 40.751 40.800 0.003 0.000 0.956 32 D HN 0.064 nan 8.370 nan 0.000 0.448 33 V N 0.623 120.541 119.914 0.008 0.000 2.379 33 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 33 V C 2.396 178.500 176.094 0.016 0.000 1.044 33 V CA 0.928 63.233 62.300 0.010 0.000 1.036 33 V CB -0.498 31.327 31.823 0.004 0.000 0.664 33 V HN 0.130 nan 8.190 nan 0.000 0.453 34 L N 0.859 122.090 121.223 0.014 0.000 2.013 34 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 34 L C 1.995 178.887 176.870 0.037 0.000 1.073 34 L CA 2.334 57.188 54.840 0.023 0.000 0.753 34 L CB -0.942 41.130 42.059 0.022 0.000 0.890 34 L HN 0.296 nan 8.230 nan 0.000 0.432 35 D N -0.971 119.447 120.400 0.031 0.000 2.263 35 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 35 D C 2.288 178.625 176.300 0.060 0.000 0.971 35 D CA 1.302 55.327 54.000 0.041 0.000 0.867 35 D CB -0.132 40.683 40.800 0.024 0.000 0.929 35 D HN 0.322 nan 8.370 nan 0.000 0.492 36 V N 0.494 120.441 119.914 0.055 0.000 2.407 36 V HA -0.126 3.994 4.120 -0.000 0.000 0.245 36 V C 2.456 178.612 176.094 0.103 0.000 1.041 36 V CA 0.863 63.205 62.300 0.069 0.000 1.040 36 V CB -0.244 31.607 31.823 0.046 0.000 0.671 36 V HN 0.208 nan 8.190 nan 0.000 0.455 37 L N -0.718 120.555 121.223 0.084 0.000 2.093 37 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 37 L C 2.374 179.346 176.870 0.170 0.000 1.085 37 L CA 1.378 56.284 54.840 0.109 0.000 0.755 37 L CB -0.547 41.541 42.059 0.047 0.000 0.904 37 L HN 0.305 nan 8.230 nan 0.000 0.435 38 L N -0.417 120.885 121.223 0.132 0.000 2.056 38 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 38 L C 2.552 179.556 176.870 0.223 0.000 1.078 38 L CA 1.290 56.228 54.840 0.163 0.000 0.749 38 L CB -0.479 41.657 42.059 0.128 0.000 0.901 38 L HN 0.286 nan 8.230 nan 0.000 0.433 39 E N -0.950 119.352 120.200 0.170 0.000 2.077 39 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 39 E C 2.099 178.798 176.600 0.164 0.000 0.989 39 E CA 1.129 57.619 56.400 0.149 0.000 0.800 39 E CB -0.248 29.521 29.700 0.115 0.000 0.746 39 E HN 0.511 nan 8.360 nan 0.000 0.452 40 H N 0.045 119.188 119.070 0.121 0.000 2.353 40 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 40 H C 2.046 177.458 175.328 0.139 0.000 1.090 40 H CA 1.557 57.676 56.048 0.118 0.000 1.327 40 H CB -0.137 29.693 29.762 0.114 0.000 1.383 40 H HN 0.201 nan 8.280 nan 0.000 0.508 41 F N 1.180 121.121 119.950 -0.015 0.000 2.102 41 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 41 F C 2.371 178.152 175.800 -0.031 0.000 1.105 41 F CA 1.456 59.429 58.000 -0.045 0.000 1.239 41 F CB -0.680 38.313 39.000 -0.011 0.000 0.991 41 F HN -0.055 nan 8.300 nan 0.000 0.474 42 V N 1.189 121.167 119.914 0.107 0.000 2.343 42 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 42 V C 2.527 178.547 176.094 -0.123 0.000 1.051 42 V CA 2.351 64.642 62.300 -0.015 0.000 1.036 42 V CB -0.859 31.030 31.823 0.110 0.000 0.654 42 V HN 0.377 nan 8.190 nan 0.000 0.451 43 K N 0.601 120.945 120.400 -0.094 0.000 2.009 43 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 43 K C 2.153 178.664 176.600 -0.148 0.000 1.049 43 K CA 2.385 58.613 56.287 -0.098 0.000 0.929 43 K CB -0.302 32.158 32.500 -0.067 0.000 0.714 43 K HN 0.649 nan 8.250 nan 0.000 0.440 44 I N -0.833 119.590 120.570 -0.245 0.000 2.439 44 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 44 I C 2.161 178.160 176.117 -0.197 0.000 1.139 44 I CA 1.504 62.689 61.300 -0.191 0.000 1.438 44 I CB -0.862 37.028 38.000 -0.185 0.000 1.085 44 I HN 0.164 nan 8.210 nan 0.000 0.427 45 T N -1.357 113.006 114.554 -0.319 0.000 2.857 45 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 45 T C 1.028 175.618 174.700 -0.184 0.000 1.048 45 T CA 1.130 63.026 62.100 -0.341 0.000 1.139 45 T CB -0.493 68.008 68.868 -0.611 0.000 0.874 45 T HN 0.651 nan 8.240 nan 0.000 0.455 46 E N -0.231 119.870 120.200 -0.165 0.000 3.170 46 E HA -0.225 4.125 4.350 -0.000 0.000 0.284 46 E C -0.077 176.391 176.600 -0.220 0.000 0.967 46 E CA 0.598 56.952 56.400 -0.077 0.000 0.919 46 E CB -1.905 27.833 29.700 0.063 0.000 1.469 46 E HN 0.754 nan 8.360 nan 0.000 0.444 47 H N 1.095 119.847 119.070 -0.530 0.000 2.646 47 H HA 0.073 4.629 4.556 -0.000 0.000 0.325 47 H C -1.214 173.825 175.328 -0.482 0.000 1.075 47 H CA -1.385 54.109 56.048 -0.922 0.000 1.421 47 H CB 1.239 30.508 29.762 -0.822 0.000 1.461 47 H HN -0.083 nan 8.280 nan 0.000 0.525 48 P HA -0.134 nan 4.420 nan 0.000 0.219 48 P C 0.414 177.722 177.300 0.012 0.000 1.146 48 P CA 1.004 64.012 63.100 -0.153 0.000 0.808 48 P CB 0.523 32.125 31.700 -0.163 0.000 0.779 49 D N -0.699 119.822 120.400 0.203 0.000 2.340 49 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 49 D C 1.713 178.076 176.300 0.105 0.000 1.039 49 D CA 0.878 54.961 54.000 0.139 0.000 0.866 49 D CB -0.152 40.725 40.800 0.127 0.000 0.913 49 D HN 0.144 nan 8.370 nan 0.000 0.523 50 G N 1.758 110.620 108.800 0.103 0.000 2.698 50 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.337 50 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.337 50 G C 1.431 176.502 174.900 0.285 0.000 1.286 50 G CA 2.224 47.412 45.100 0.146 0.000 1.000 50 G HN 0.333 nan 8.290 nan 0.000 0.547 51 T N -1.635 113.091 114.554 0.288 0.000 2.977 51 T HA -0.042 4.308 4.350 -0.000 0.000 0.271 51 T C 1.667 176.512 174.700 0.242 0.000 1.105 51 T CA 2.054 64.319 62.100 0.274 0.000 1.116 51 T CB -0.298 68.754 68.868 0.307 0.000 0.878 51 T HN 0.446 nan 8.240 nan 0.000 0.509 52 D N 1.610 122.143 120.400 0.222 0.000 2.221 52 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 52 D C 1.943 178.318 176.300 0.125 0.000 0.982 52 D CA 0.637 54.785 54.000 0.247 0.000 0.857 52 D CB -0.418 40.479 40.800 0.161 0.000 0.934 52 D HN 0.418 nan 8.370 nan 0.000 0.475 53 L N -0.007 121.239 121.223 0.039 0.000 2.187 53 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 53 L C 2.253 179.072 176.870 -0.085 0.000 1.100 53 L CA 0.776 55.599 54.840 -0.029 0.000 0.765 53 L CB -0.193 41.888 42.059 0.036 0.000 0.904 53 L HN 0.076 nan 8.230 nan 0.000 0.437 54 I N -2.397 118.050 120.570 -0.205 0.000 2.556 54 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 54 I C 1.791 177.577 176.117 -0.551 0.000 1.105 54 I CA 0.800 61.804 61.300 -0.493 0.000 1.436 54 I CB -0.019 37.447 38.000 -0.890 0.000 1.139 54 I HN 0.060 nan 8.210 nan 0.000 0.438 55 Y N -1.057 119.159 120.300 -0.140 0.000 2.500 55 Y HA 0.073 4.623 4.550 -0.000 0.000 0.270 55 Y C 0.105 175.640 175.900 -0.609 0.000 1.134 55 Y CA 0.189 58.109 58.100 -0.300 0.000 1.293 55 Y CB 0.111 38.431 38.460 -0.233 0.000 1.063 55 Y HN 0.070 nan 8.280 nan 0.000 0.534 56 Y N 0.833 121.170 120.300 0.062 0.000 2.512 56 Y HA 0.314 4.864 4.550 -0.000 0.000 0.326 56 Y C -2.474 173.427 175.900 0.001 0.000 1.008 56 Y CA -3.205 54.916 58.100 0.036 0.000 1.139 56 Y CB 0.213 38.701 38.460 0.047 0.000 1.137 56 Y HN -0.105 nan 8.280 nan 0.000 0.630 57 P HA 0.061 nan 4.420 nan 0.000 0.268 57 P C 0.024 177.348 177.300 0.041 0.000 1.205 57 P CA 0.227 63.335 63.100 0.013 0.000 0.771 57 P CB 1.350 33.032 31.700 -0.031 0.000 0.858 58 S N 1.847 117.570 115.700 0.037 0.000 2.568 58 S HA 0.000 4.470 4.470 -0.000 0.000 0.282 58 S C 1.000 175.621 174.600 0.035 0.000 1.338 58 S CA -0.234 57.993 58.200 0.045 0.000 1.045 58 S CB 0.018 63.246 63.200 0.047 0.000 0.873 58 S HN 0.461 nan 8.310 nan 0.000 0.516 59 D N 1.417 121.839 120.400 0.037 0.000 2.371 59 D HA -0.068 4.572 4.640 -0.000 0.000 0.221 59 D C 1.442 177.758 176.300 0.025 0.000 0.986 59 D CA 0.556 54.573 54.000 0.028 0.000 0.899 59 D CB -0.362 40.456 40.800 0.029 0.000 0.902 59 D HN 0.791 nan 8.370 nan 0.000 0.530 60 N N 0.181 118.900 118.700 0.031 0.000 2.383 60 N HA -0.041 4.699 4.740 -0.000 0.000 0.192 60 N C 0.152 175.679 175.510 0.028 0.000 1.141 60 N CA -0.270 52.798 53.050 0.030 0.000 0.851 60 N CB 0.306 38.815 38.487 0.038 0.000 0.976 60 N HN 0.018 nan 8.380 nan 0.000 0.465 61 R N -1.055 119.460 120.500 0.024 0.000 2.752 61 R HA 0.372 4.712 4.340 -0.000 0.000 0.271 61 R C -2.004 174.302 176.300 0.010 0.000 1.026 61 R CA -0.863 55.249 56.100 0.020 0.000 0.901 61 R CB 0.017 30.333 30.300 0.027 0.000 1.243 61 R HN -0.224 nan 8.270 nan 0.000 0.463 62 D N 0.635 121.038 120.400 0.006 0.000 2.424 62 D HA 0.058 4.698 4.640 -0.000 0.000 0.244 62 D C -0.563 175.729 176.300 -0.014 0.000 1.134 62 D CA 0.244 54.242 54.000 -0.004 0.000 0.881 62 D CB 0.805 41.602 40.800 -0.005 0.000 1.191 62 D HN 0.530 nan 8.370 nan 0.000 0.445 63 D N 1.052 121.437 120.400 -0.025 0.000 2.508 63 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 63 D C -0.821 175.448 176.300 -0.052 0.000 1.171 63 D CA -0.235 53.738 54.000 -0.046 0.000 1.006 63 D CB -0.383 40.386 40.800 -0.053 0.000 1.073 63 D HN 0.264 nan 8.370 nan 0.000 0.513 64 S N 1.669 117.341 115.700 -0.048 0.000 2.587 64 S HA 0.445 4.915 4.470 -0.000 0.000 0.269 64 S C -2.447 172.132 174.600 -0.036 0.000 1.154 64 S CA -1.099 57.073 58.200 -0.047 0.000 0.824 64 S CB 1.653 64.834 63.200 -0.032 0.000 1.118 64 S HN -0.058 nan 8.310 nan 0.000 0.462 65 P HA -0.086 nan 4.420 nan 0.000 0.216 65 P C 0.921 178.233 177.300 0.020 0.000 1.153 65 P CA 1.593 64.686 63.100 -0.011 0.000 0.858 65 P CB 0.002 31.687 31.700 -0.025 0.000 0.789 66 E N -0.827 119.374 120.200 0.001 0.000 2.072 66 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 66 E C 2.298 178.906 176.600 0.012 0.000 0.985 66 E CA 1.537 57.937 56.400 -0.000 0.000 0.801 66 E CB -1.470 28.225 29.700 -0.008 0.000 0.750 66 E HN 0.224 nan 8.360 nan 0.000 0.452 67 G N 0.510 109.316 108.800 0.010 0.000 2.408 67 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 67 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 67 G C 1.619 176.541 174.900 0.037 0.000 1.150 67 G CA 0.563 45.674 45.100 0.018 0.000 0.776 67 G HN 0.175 nan 8.290 nan 0.000 0.542 68 I N 0.330 120.929 120.570 0.048 0.000 2.252 68 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 68 I C 2.731 178.932 176.117 0.141 0.000 1.102 68 I CA 0.474 61.831 61.300 0.095 0.000 1.385 68 I CB -0.196 37.880 38.000 0.126 0.000 1.064 68 I HN 0.012 nan 8.210 nan 0.000 0.414 69 V N 1.008 120.997 119.914 0.125 0.000 2.407 69 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 69 V C 2.512 178.663 176.094 0.095 0.000 1.055 69 V CA 1.862 64.204 62.300 0.070 0.000 1.049 69 V CB -0.657 31.110 31.823 -0.092 0.000 0.662 69 V HN 0.406 nan 8.190 nan 0.000 0.455 70 K N 0.208 120.649 120.400 0.068 0.000 2.002 70 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 70 K C 2.255 178.921 176.600 0.110 0.000 1.048 70 K CA 2.087 58.421 56.287 0.078 0.000 0.930 70 K CB -0.183 32.347 32.500 0.051 0.000 0.714 70 K HN 0.555 nan 8.250 nan 0.000 0.438 71 E N 0.573 120.834 120.200 0.100 0.000 2.058 71 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 71 E C 1.988 178.694 176.600 0.177 0.000 0.997 71 E CA 1.668 58.139 56.400 0.119 0.000 0.801 71 E CB -0.107 29.631 29.700 0.064 0.000 0.746 71 E HN 0.370 nan 8.360 nan 0.000 0.450 72 I N 0.747 121.406 120.570 0.148 0.000 2.179 72 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 72 I C 2.726 178.956 176.117 0.189 0.000 1.088 72 I CA 1.294 62.687 61.300 0.155 0.000 1.357 72 I CB -0.317 37.698 38.000 0.025 0.000 1.051 72 I HN 0.135 nan 8.210 nan 0.000 0.409 73 K N 1.199 121.726 120.400 0.211 0.000 2.032 73 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 73 K C 1.973 178.650 176.600 0.128 0.000 1.048 73 K CA 1.846 58.246 56.287 0.188 0.000 0.927 73 K CB -0.027 32.619 32.500 0.243 0.000 0.712 73 K HN 0.340 nan 8.250 nan 0.000 0.441 74 E N -0.795 119.492 120.200 0.145 0.000 2.106 74 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 74 E C 1.697 178.375 176.600 0.130 0.000 0.984 74 E CA 1.228 57.697 56.400 0.115 0.000 0.806 74 E CB -0.198 29.572 29.700 0.117 0.000 0.750 74 E HN 0.469 nan 8.360 nan 0.000 0.458 75 W N 1.917 123.239 121.300 0.036 0.000 2.379 75 W HA -0.094 4.566 4.660 -0.000 0.000 0.307 75 W C 2.040 178.542 176.519 -0.029 0.000 1.200 75 W CA 1.290 58.651 57.345 0.025 0.000 1.297 75 W CB 0.073 29.599 29.460 0.109 0.000 1.140 75 W HN -0.185 nan 8.180 nan 0.000 0.507 76 R N -0.071 120.502 120.500 0.122 0.000 2.152 76 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 76 R C 2.302 178.463 176.300 -0.231 0.000 1.117 76 R CA 1.310 57.330 56.100 -0.134 0.000 0.981 76 R CB -0.712 29.576 30.300 -0.021 0.000 0.870 76 R HN 0.251 nan 8.270 nan 0.000 0.451 77 A N 1.089 123.826 122.820 -0.137 0.000 1.897 77 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 77 A C 2.293 179.774 177.584 -0.171 0.000 1.181 77 A CA 1.262 53.226 52.037 -0.121 0.000 0.620 77 A CB -0.407 18.561 19.000 -0.052 0.000 0.821 77 A HN 0.340 nan 8.150 nan 0.000 0.443 78 A N -0.285 122.410 122.820 -0.208 0.000 2.121 78 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 78 A C 1.473 178.862 177.584 -0.326 0.000 1.154 78 A CA 1.238 53.139 52.037 -0.226 0.000 0.679 78 A CB -0.382 18.498 19.000 -0.200 0.000 0.795 78 A HN 0.554 nan 8.150 nan 0.000 0.458 79 N N -0.702 117.710 118.700 -0.480 0.000 2.275 79 N HA 0.180 4.920 4.740 -0.000 0.000 0.236 79 N C 0.814 176.122 175.510 -0.335 0.000 1.154 79 N CA 0.619 53.367 53.050 -0.503 0.000 0.866 79 N CB 0.556 38.496 38.487 -0.910 0.000 1.093 79 N HN 0.496 nan 8.380 nan 0.000 0.515 80 G N 1.721 110.376 108.800 -0.242 0.000 2.321 80 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 80 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 80 G C 0.030 174.837 174.900 -0.156 0.000 1.018 80 G CA 0.708 45.708 45.100 -0.166 0.000 0.855 80 G HN 0.313 nan 8.290 nan 0.000 0.507 81 K N 0.640 120.927 120.400 -0.189 0.000 2.118 81 K HA 0.481 4.801 4.320 -0.000 0.000 0.254 81 K C -1.979 174.549 176.600 -0.119 0.000 0.961 81 K CA -1.878 54.321 56.287 -0.146 0.000 0.876 81 K CB 1.527 33.934 32.500 -0.156 0.000 1.077 81 K HN 0.047 nan 8.250 nan 0.000 0.440 82 P HA -0.014 nan 4.420 nan 0.000 0.268 82 P C -0.266 176.955 177.300 -0.132 0.000 1.205 82 P CA -0.103 62.945 63.100 -0.086 0.000 0.771 82 P CB 0.753 32.416 31.700 -0.061 0.000 0.858 83 G N 1.699 110.431 108.800 -0.114 0.000 2.568 83 G HA2 0.471 4.431 3.960 -0.000 0.000 0.293 83 G HA3 0.471 4.431 3.960 -0.000 0.000 0.293 83 G C -0.606 174.193 174.900 -0.168 0.000 1.347 83 G CA -0.812 44.184 45.100 -0.174 0.000 1.039 83 G HN 0.282 nan 8.290 nan 0.000 0.523 84 F N -0.054 119.889 119.950 -0.012 0.000 2.539 84 F HA 0.193 4.720 4.527 -0.000 0.000 0.340 84 F C 1.340 177.163 175.800 0.039 0.000 1.185 84 F CA 0.221 58.233 58.000 0.020 0.000 1.333 84 F CB 0.660 39.665 39.000 0.008 0.000 1.152 84 F HN 0.217 nan 8.300 nan 0.000 0.602 85 K N 1.811 122.374 120.400 0.272 0.000 2.451 85 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 85 K C -0.191 176.492 176.600 0.138 0.000 1.020 85 K CA 0.363 56.746 56.287 0.160 0.000 1.008 85 K CB 0.535 33.118 32.500 0.138 0.000 0.917 85 K HN 0.808 nan 8.250 nan 0.000 0.478 86 Q N 1.826 121.682 119.800 0.093 0.000 1.678 86 Q HA 0.325 4.665 4.340 -0.000 0.000 0.146 86 Q C -0.151 175.878 176.000 0.048 0.000 0.446 86 Q CA -0.317 55.529 55.803 0.071 0.000 0.743 86 Q CB 1.279 30.061 28.738 0.072 0.000 0.832 86 Q HN 0.770 nan 8.270 nan 0.000 0.227 87 G N 0.000 108.824 108.800 0.040 0.000 5.446 87 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 87 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 87 G CA 0.000 nan 45.100 nan 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925