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 1ayi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKNSISDY TEAEFVQLLK EIEKENVAAT DDVLDVLLEH FVKITEHPDG DATA SEQUENCE TDLIYYPSDN RDDSPEGIVK EIKEWRAANG KPGFKQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 E N 1.695 121.897 120.200 0.003 0.000 2.249 2 E HA 0.883 5.229 4.350 -0.007 0.000 0.280 2 E C -1.088 175.519 176.600 0.012 0.000 1.016 2 E CA -0.592 55.814 56.400 0.010 0.000 0.830 2 E CB 1.310 31.034 29.700 0.040 0.000 1.081 2 E HN 1.439 nan 8.360 nan 0.000 0.395 3 L N 2.571 123.778 121.223 -0.027 0.000 2.482 3 L HA 0.418 4.754 4.340 -0.007 0.000 0.269 3 L C -0.341 176.552 176.870 0.038 0.000 0.967 3 L CA -0.713 54.079 54.840 -0.079 0.000 0.851 3 L CB 2.135 44.005 42.059 -0.315 0.000 1.242 3 L HN 0.548 nan 8.230 nan 0.000 0.404 4 K N 1.453 121.955 120.400 0.170 0.000 2.166 4 K HA 0.305 4.621 4.320 -0.007 0.000 0.245 4 K C 0.646 177.407 176.600 0.267 0.000 0.967 4 K CA -0.777 55.524 56.287 0.023 0.000 0.863 4 K CB 2.023 34.248 32.500 -0.458 0.000 1.107 4 K HN 0.465 nan 8.250 nan 0.000 0.436 5 N N 0.580 119.363 118.700 0.138 0.000 2.223 5 N HA -0.120 4.616 4.740 -0.007 0.000 0.185 5 N C -0.248 175.343 175.510 0.135 0.000 1.016 5 N CA 1.147 54.283 53.050 0.142 0.000 0.863 5 N CB 0.352 38.883 38.487 0.073 0.000 0.983 5 N HN 0.613 nan 8.380 nan 0.000 0.429 6 S N -1.514 114.278 115.700 0.153 0.000 2.625 6 S HA 0.332 4.797 4.470 -0.007 0.000 0.271 6 S C 0.972 175.711 174.600 0.232 0.000 1.161 6 S CA -0.855 57.422 58.200 0.127 0.000 0.820 6 S CB 0.697 63.925 63.200 0.046 0.000 1.137 6 S HN -0.097 nan 8.310 nan 0.000 0.470 7 I N 2.249 122.866 120.570 0.080 0.000 2.194 7 I HA -0.186 3.980 4.170 -0.007 0.000 0.246 7 I C 2.769 178.913 176.117 0.046 0.000 1.093 7 I CA 2.464 63.745 61.300 -0.032 0.000 1.355 7 I CB -1.509 36.251 38.000 -0.401 0.000 1.046 7 I HN 0.967 nan 8.210 nan 0.000 0.413 8 S N -0.334 115.367 115.700 0.001 0.000 2.500 8 S HA -0.129 4.337 4.470 -0.007 0.000 0.239 8 S C 1.266 175.923 174.600 0.094 0.000 0.989 8 S CA 0.908 59.124 58.200 0.027 0.000 0.951 8 S CB -0.336 62.859 63.200 -0.009 0.000 0.759 8 S HN 0.425 nan 8.310 nan 0.000 0.523 9 D N -0.161 120.310 120.400 0.118 0.000 2.349 9 D HA 0.149 4.784 4.640 -0.007 0.000 0.215 9 D C -0.483 175.834 176.300 0.029 0.000 1.016 9 D CA 0.354 54.372 54.000 0.030 0.000 0.870 9 D CB 0.048 40.808 40.800 -0.067 0.000 0.917 9 D HN 0.473 nan 8.370 nan 0.000 0.524 10 Y N 0.900 121.315 120.300 0.191 0.000 2.361 10 Y HA 0.214 4.756 4.550 -0.015 0.000 0.332 10 Y C 1.313 177.381 175.900 0.280 0.000 1.101 10 Y CA -0.823 57.440 58.100 0.272 0.000 1.137 10 Y CB 1.199 39.926 38.460 0.445 0.000 1.207 10 Y HN -0.267 nan 8.280 nan 0.000 0.463 11 T N -2.040 112.728 114.554 0.358 0.000 2.881 11 T HA 0.229 4.574 4.350 -0.007 0.000 0.278 11 T C 0.854 175.629 174.700 0.125 0.000 0.982 11 T CA -0.715 61.511 62.100 0.210 0.000 0.989 11 T CB 1.096 70.037 68.868 0.122 0.000 1.058 11 T HN 0.740 nan 8.240 nan 0.000 0.529 12 E N 0.432 120.566 120.200 -0.111 0.000 2.077 12 E HA -0.129 4.217 4.350 -0.007 0.000 0.193 12 E C 2.422 178.982 176.600 -0.066 0.000 0.989 12 E CA 1.172 57.373 56.400 -0.331 0.000 0.800 12 E CB -0.389 29.102 29.700 -0.349 0.000 0.746 12 E HN 0.781 nan 8.360 nan 0.000 0.452 13 A N 1.428 124.250 122.820 0.003 0.000 1.930 13 A HA -0.217 4.099 4.320 -0.007 0.000 0.217 13 A C 1.902 179.545 177.584 0.099 0.000 1.175 13 A CA 1.325 53.386 52.037 0.038 0.000 0.627 13 A CB -0.337 18.681 19.000 0.030 0.000 0.815 13 A HN 0.156 nan 8.150 nan 0.000 0.443 14 E N -1.596 118.707 120.200 0.171 0.000 2.150 14 E HA -0.143 4.203 4.350 -0.007 0.000 0.193 14 E C 1.673 178.482 176.600 0.348 0.000 0.985 14 E CA 1.041 57.595 56.400 0.256 0.000 0.814 14 E CB -0.210 29.681 29.700 0.319 0.000 0.752 14 E HN 0.691 nan 8.360 nan 0.000 0.466 15 F N 0.764 120.817 119.950 0.171 0.000 2.206 15 F HA -0.140 4.388 4.527 0.002 0.000 0.298 15 F C 2.050 177.850 175.800 0.001 0.000 1.090 15 F CA 0.751 58.758 58.000 0.012 0.000 1.323 15 F CB 0.050 39.026 39.000 -0.040 0.000 1.028 15 F HN -0.207 nan 8.300 nan 0.000 0.492 16 V N 0.159 120.134 119.914 0.100 0.000 2.490 16 V HA -0.296 3.819 4.120 -0.007 0.000 0.250 16 V C 2.147 178.213 176.094 -0.046 0.000 1.061 16 V CA 1.977 64.281 62.300 0.006 0.000 1.064 16 V CB -0.639 31.193 31.823 0.015 0.000 0.670 16 V HN 0.393 nan 8.190 nan 0.000 0.461 17 Q N -0.804 118.993 119.800 -0.004 0.000 2.230 17 Q HA -0.096 4.239 4.340 -0.007 0.000 0.202 17 Q C 2.304 178.276 176.000 -0.046 0.000 0.963 17 Q CA 1.055 56.853 55.803 -0.008 0.000 0.866 17 Q CB -0.099 28.662 28.738 0.038 0.000 0.931 17 Q HN 0.534 nan 8.270 nan 0.000 0.452 18 L N 0.653 121.819 121.223 -0.096 0.000 2.056 18 L HA -0.142 4.193 4.340 -0.007 0.000 0.207 18 L C 1.997 178.734 176.870 -0.222 0.000 1.078 18 L CA 1.230 55.981 54.840 -0.148 0.000 0.749 18 L CB -0.234 41.662 42.059 -0.271 0.000 0.901 18 L HN 0.317 nan 8.230 nan 0.000 0.433 19 L N -0.152 120.891 121.223 -0.301 0.000 2.131 19 L HA -0.213 4.123 4.340 -0.007 0.000 0.210 19 L C 2.648 179.405 176.870 -0.188 0.000 1.092 19 L CA 0.875 55.548 54.840 -0.278 0.000 0.759 19 L CB -0.522 41.394 42.059 -0.237 0.000 0.903 19 L HN 0.205 nan 8.230 nan 0.000 0.435 20 K N -0.074 120.248 120.400 -0.130 0.000 2.155 20 K HA -0.153 4.163 4.320 -0.007 0.000 0.203 20 K C 1.952 178.501 176.600 -0.084 0.000 1.052 20 K CA 0.922 57.154 56.287 -0.093 0.000 0.948 20 K CB -0.133 32.330 32.500 -0.061 0.000 0.728 20 K HN 0.155 nan 8.250 nan 0.000 0.448 21 E N 1.009 121.161 120.200 -0.081 0.000 2.077 21 E HA -0.047 4.299 4.350 -0.007 0.000 0.193 21 E C 1.883 178.437 176.600 -0.076 0.000 0.989 21 E CA 0.872 57.234 56.400 -0.063 0.000 0.800 21 E CB -0.129 29.541 29.700 -0.050 0.000 0.746 21 E HN 0.219 nan 8.360 nan 0.000 0.452 22 I N 0.519 121.020 120.570 -0.115 0.000 2.315 22 I HA -0.223 3.943 4.170 -0.007 0.000 0.248 22 I C 2.146 178.191 176.117 -0.120 0.000 1.117 22 I CA 1.148 62.370 61.300 -0.131 0.000 1.404 22 I CB -0.207 37.656 38.000 -0.228 0.000 1.071 22 I HN 0.169 nan 8.210 nan 0.000 0.419 23 E N 0.657 120.779 120.200 -0.130 0.000 2.110 23 E HA -0.265 4.081 4.350 -0.007 0.000 0.193 23 E C 2.155 178.717 176.600 -0.064 0.000 0.988 23 E CA 0.969 57.306 56.400 -0.106 0.000 0.804 23 E CB -0.051 29.587 29.700 -0.103 0.000 0.745 23 E HN 0.323 nan 8.360 nan 0.000 0.458 24 K N 0.842 121.208 120.400 -0.056 0.000 2.097 24 K HA -0.164 4.152 4.320 -0.007 0.000 0.205 24 K C 1.662 178.246 176.600 -0.028 0.000 1.050 24 K CA 1.009 57.274 56.287 -0.038 0.000 0.938 24 K CB 0.203 32.682 32.500 -0.034 0.000 0.718 24 K HN -0.013 nan 8.250 nan 0.000 0.442 25 E N 0.516 120.699 120.200 -0.029 0.000 2.347 25 E HA -0.097 4.249 4.350 -0.007 0.000 0.196 25 E C 1.417 178.015 176.600 -0.003 0.000 1.008 25 E CA 0.659 57.049 56.400 -0.015 0.000 0.852 25 E CB -0.259 29.432 29.700 -0.014 0.000 0.783 25 E HN 0.394 nan 8.360 nan 0.000 0.505 26 N N 0.192 118.891 118.700 -0.002 0.000 2.309 26 N HA -0.121 4.615 4.740 -0.007 0.000 0.182 26 N C 1.537 177.053 175.510 0.009 0.000 1.018 26 N CA 1.177 54.241 53.050 0.023 0.000 0.876 26 N CB 0.275 38.785 38.487 0.039 0.000 0.972 26 N HN 0.053 nan 8.380 nan 0.000 0.434 27 V N -2.618 117.294 119.914 -0.003 0.000 3.342 27 V HA 0.531 4.647 4.120 -0.007 0.000 0.322 27 V C 0.509 176.599 176.094 -0.007 0.000 1.370 27 V CA -0.640 61.656 62.300 -0.006 0.000 1.170 27 V CB -0.672 31.145 31.823 -0.010 0.000 1.101 27 V HN 0.066 nan 8.190 nan 0.000 0.442 28 A N 0.371 123.188 122.820 -0.006 0.000 2.351 28 A HA 0.783 5.099 4.320 -0.007 0.000 0.257 28 A C 1.700 179.281 177.584 -0.005 0.000 1.087 28 A CA 0.356 52.389 52.037 -0.006 0.000 0.798 28 A CB 0.898 19.895 19.000 -0.005 0.000 1.033 28 A HN 0.900 nan 8.150 nan 0.000 0.488 29 A N 1.404 124.221 122.820 -0.005 0.000 1.902 29 A HA 0.143 4.459 4.320 -0.007 0.000 0.217 29 A C 1.479 179.061 177.584 -0.004 0.000 1.181 29 A CA 2.112 54.145 52.037 -0.005 0.000 0.623 29 A CB -0.998 17.999 19.000 -0.005 0.000 0.818 29 A HN 1.389 nan 8.150 nan 0.000 0.443 30 T N -4.404 110.148 114.554 -0.003 0.000 2.950 30 T HA 0.559 4.904 4.350 -0.007 0.000 0.288 30 T C -0.329 174.371 174.700 -0.000 0.000 1.035 30 T CA -0.284 61.815 62.100 -0.002 0.000 1.028 30 T CB 1.563 70.431 68.868 -0.001 0.000 1.109 30 T HN 0.013 nan 8.240 nan 0.000 0.514 31 D N -0.298 120.103 120.400 0.001 0.000 2.349 31 D HA 0.104 4.740 4.640 -0.007 0.000 0.214 31 D C 1.318 177.623 176.300 0.009 0.000 1.063 31 D CA -0.007 53.996 54.000 0.005 0.000 0.847 31 D CB 0.061 40.863 40.800 0.004 0.000 0.933 31 D HN 0.544 nan 8.370 nan 0.000 0.513 32 D N 0.321 120.725 120.400 0.007 0.000 2.126 32 D HA -0.146 4.490 4.640 -0.007 0.000 0.190 32 D C 1.973 178.280 176.300 0.011 0.000 1.001 32 D CA 1.137 55.142 54.000 0.009 0.000 0.841 32 D CB 0.167 40.971 40.800 0.006 0.000 0.949 32 D HN 0.136 nan 8.370 nan 0.000 0.446 33 V N 1.201 121.119 119.914 0.007 0.000 2.488 33 V HA -0.169 3.947 4.120 -0.007 0.000 0.246 33 V C 2.426 178.526 176.094 0.011 0.000 1.046 33 V CA 0.708 63.011 62.300 0.005 0.000 1.053 33 V CB -0.411 31.410 31.823 -0.002 0.000 0.679 33 V HN 0.086 nan 8.190 nan 0.000 0.458 34 L N 0.857 122.087 121.223 0.012 0.000 2.013 34 L HA -0.218 4.117 4.340 -0.007 0.000 0.212 34 L C 2.110 179.002 176.870 0.036 0.000 1.073 34 L CA 2.196 57.047 54.840 0.019 0.000 0.753 34 L CB -1.018 41.054 42.059 0.023 0.000 0.890 34 L HN 0.315 nan 8.230 nan 0.000 0.432 35 D N -0.805 119.618 120.400 0.037 0.000 2.178 35 D HA -0.158 4.478 4.640 -0.007 0.000 0.201 35 D C 2.331 178.670 176.300 0.065 0.000 0.980 35 D CA 1.568 55.598 54.000 0.050 0.000 0.842 35 D CB -0.220 40.603 40.800 0.039 0.000 0.948 35 D HN 0.339 nan 8.370 nan 0.000 0.472 36 V N 1.203 121.148 119.914 0.053 0.000 2.307 36 V HA -0.203 3.912 4.120 -0.007 0.000 0.245 36 V C 2.675 178.825 176.094 0.092 0.000 1.045 36 V CA 1.094 63.431 62.300 0.062 0.000 1.024 36 V CB -0.435 31.407 31.823 0.031 0.000 0.651 36 V HN 0.182 nan 8.190 nan 0.000 0.449 37 L N -0.777 120.485 121.223 0.067 0.000 2.046 37 L HA -0.190 4.146 4.340 -0.007 0.000 0.208 37 L C 2.407 179.371 176.870 0.157 0.000 1.077 37 L CA 1.488 56.379 54.840 0.086 0.000 0.747 37 L CB -0.551 41.520 42.059 0.020 0.000 0.896 37 L HN 0.304 nan 8.230 nan 0.000 0.432 38 L N -0.154 121.141 121.223 0.119 0.000 2.056 38 L HA -0.185 4.151 4.340 -0.007 0.000 0.207 38 L C 3.204 180.207 176.870 0.220 0.000 1.078 38 L CA 1.538 56.469 54.840 0.151 0.000 0.749 38 L CB -1.033 41.096 42.059 0.117 0.000 0.901 38 L HN 0.360 nan 8.230 nan 0.000 0.433 39 E N -0.377 119.929 120.200 0.178 0.000 2.031 39 E HA -0.308 4.037 4.350 -0.007 0.000 0.193 39 E C 2.043 178.765 176.600 0.202 0.000 0.994 39 E CA 1.611 58.109 56.400 0.163 0.000 0.800 39 E CB -1.185 28.592 29.700 0.129 0.000 0.752 39 E HN 0.625 nan 8.360 nan 0.000 0.447 40 H N -1.269 117.877 119.070 0.127 0.000 2.290 40 H HA -0.139 4.419 4.556 0.004 0.000 0.298 40 H C 2.263 177.690 175.328 0.166 0.000 1.087 40 H CA 2.189 58.318 56.048 0.134 0.000 1.291 40 H CB -0.436 29.405 29.762 0.133 0.000 1.369 40 H HN 0.443 nan 8.280 nan 0.000 0.492 41 F N 1.277 121.287 119.950 0.099 0.000 2.087 41 F HA -0.260 4.262 4.527 -0.009 0.000 0.299 41 F C 2.446 178.263 175.800 0.029 0.000 1.100 41 F CA 1.797 59.819 58.000 0.036 0.000 1.226 41 F CB -0.657 38.357 39.000 0.023 0.000 0.983 41 F HN -0.020 nan 8.300 nan 0.000 0.479 42 V N 0.480 120.475 119.914 0.136 0.000 2.358 42 V HA -0.273 3.843 4.120 -0.007 0.000 0.246 42 V C 2.770 178.826 176.094 -0.063 0.000 1.047 42 V CA 2.593 64.906 62.300 0.022 0.000 1.035 42 V CB -1.529 30.369 31.823 0.125 0.000 0.658 42 V HN 0.482 nan 8.190 nan 0.000 0.452 43 K N 0.978 121.354 120.400 -0.039 0.000 2.032 43 K HA -0.177 4.139 4.320 -0.007 0.000 0.209 43 K C 1.987 178.519 176.600 -0.112 0.000 1.048 43 K CA 2.112 58.365 56.287 -0.056 0.000 0.927 43 K CB -1.049 31.435 32.500 -0.025 0.000 0.712 43 K HN 0.798 nan 8.250 nan 0.000 0.441 44 I N -0.982 119.470 120.570 -0.196 0.000 2.716 44 I HA -0.057 4.109 4.170 -0.007 0.000 0.259 44 I C 2.419 178.417 176.117 -0.197 0.000 1.172 44 I CA 1.804 62.992 61.300 -0.185 0.000 1.478 44 I CB -0.382 37.492 38.000 -0.210 0.000 1.104 44 I HN 0.319 nan 8.210 nan 0.000 0.439 45 T N -1.797 112.593 114.554 -0.274 0.000 2.978 45 T HA 0.060 4.406 4.350 -0.007 0.000 0.262 45 T C 0.945 175.556 174.700 -0.148 0.000 1.063 45 T CA 0.756 62.680 62.100 -0.294 0.000 1.140 45 T CB -0.491 68.086 68.868 -0.486 0.000 0.886 45 T HN 0.607 nan 8.240 nan 0.000 0.470 46 E N 0.476 120.607 120.200 -0.115 0.000 2.722 46 E HA -0.233 4.113 4.350 -0.007 0.000 0.265 46 E C -0.166 176.421 176.600 -0.021 0.000 1.081 46 E CA 0.438 56.813 56.400 -0.041 0.000 0.781 46 E CB -1.832 27.860 29.700 -0.013 0.000 1.372 46 E HN 0.742 nan 8.360 nan 0.000 0.423 47 H N 0.711 119.670 119.070 -0.185 0.000 2.580 47 H HA 0.088 4.640 4.556 -0.006 0.000 0.322 47 H C -1.193 173.942 175.328 -0.322 0.000 1.082 47 H CA -1.650 54.192 56.048 -0.343 0.000 1.383 47 H CB 1.307 30.862 29.762 -0.346 0.000 1.450 47 H HN -0.105 nan 8.280 nan 0.000 0.505 48 P HA -0.176 nan 4.420 nan 0.000 0.217 48 P C 0.468 177.706 177.300 -0.104 0.000 1.151 48 P CA 1.168 64.054 63.100 -0.357 0.000 0.849 48 P CB 0.467 31.820 31.700 -0.579 0.000 0.787 49 D N -0.824 119.632 120.400 0.094 0.000 2.349 49 D HA 0.109 4.745 4.640 -0.007 0.000 0.224 49 D C 1.653 178.023 176.300 0.117 0.000 1.029 49 D CA 0.979 55.042 54.000 0.105 0.000 0.879 49 D CB -0.243 40.623 40.800 0.109 0.000 0.906 49 D HN 0.190 nan 8.370 nan 0.000 0.528 50 G N 1.482 110.358 108.800 0.128 0.000 2.614 50 G HA2 -0.425 3.531 3.960 -0.007 0.000 0.303 50 G HA3 -0.425 3.531 3.960 -0.007 0.000 0.303 50 G C 1.295 176.370 174.900 0.292 0.000 1.270 50 G CA 1.636 46.836 45.100 0.167 0.000 0.988 50 G HN 0.317 nan 8.290 nan 0.000 0.551 51 T N -1.925 112.803 114.554 0.291 0.000 3.051 51 T HA 0.044 4.390 4.350 -0.007 0.000 0.269 51 T C 1.596 176.434 174.700 0.229 0.000 1.127 51 T CA 1.873 64.132 62.100 0.266 0.000 1.107 51 T CB -0.141 68.890 68.868 0.272 0.000 0.898 51 T HN 0.422 nan 8.240 nan 0.000 0.517 52 D N 0.992 121.531 120.400 0.233 0.000 2.263 52 D HA -0.006 4.630 4.640 -0.007 0.000 0.208 52 D C 1.714 178.104 176.300 0.151 0.000 0.971 52 D CA 0.323 54.476 54.000 0.255 0.000 0.867 52 D CB -0.296 40.614 40.800 0.183 0.000 0.929 52 D HN 0.278 nan 8.370 nan 0.000 0.492 53 L N 0.225 121.500 121.223 0.088 0.000 2.191 53 L HA -0.085 4.251 4.340 -0.007 0.000 0.212 53 L C 2.071 178.908 176.870 -0.056 0.000 1.103 53 L CA 1.110 55.960 54.840 0.018 0.000 0.769 53 L CB -0.350 41.752 42.059 0.071 0.000 0.908 53 L HN 0.103 nan 8.230 nan 0.000 0.438 54 I N -3.172 117.294 120.570 -0.173 0.000 2.499 54 I HA -0.210 3.956 4.170 -0.007 0.000 0.243 54 I C 1.867 177.717 176.117 -0.445 0.000 1.085 54 I CA 0.617 61.655 61.300 -0.436 0.000 1.422 54 I CB -0.202 37.305 38.000 -0.821 0.000 1.165 54 I HN 0.061 nan 8.210 nan 0.000 0.440 55 Y N -0.666 119.568 120.300 -0.110 0.000 2.420 55 Y HA -0.011 4.534 4.550 -0.008 0.000 0.292 55 Y C 0.380 175.983 175.900 -0.496 0.000 1.119 55 Y CA 0.493 58.441 58.100 -0.253 0.000 1.229 55 Y CB -0.077 38.269 38.460 -0.190 0.000 1.026 55 Y HN 0.079 nan 8.280 nan 0.000 0.554 56 Y N 1.128 121.488 120.300 0.100 0.000 2.511 56 Y HA 0.335 4.881 4.550 -0.006 0.000 0.356 56 Y C -2.367 173.545 175.900 0.020 0.000 1.002 56 Y CA -3.339 54.795 58.100 0.057 0.000 1.127 56 Y CB 0.080 38.576 38.460 0.059 0.000 1.137 56 Y HN -0.100 nan 8.280 nan 0.000 0.652 57 P HA 0.083 nan 4.420 nan 0.000 0.269 57 P C 0.281 177.618 177.300 0.061 0.000 1.209 57 P CA 0.220 63.342 63.100 0.036 0.000 0.776 57 P CB 1.069 32.764 31.700 -0.007 0.000 0.876 58 S N 0.698 116.429 115.700 0.051 0.000 2.572 58 S HA 0.294 4.760 4.470 -0.007 0.000 0.279 58 S C 1.514 176.141 174.600 0.044 0.000 1.341 58 S CA 0.342 58.574 58.200 0.055 0.000 1.043 58 S CB -0.634 62.596 63.200 0.050 0.000 0.887 58 S HN 0.566 nan 8.310 nan 0.000 0.516 59 D N 1.698 122.125 120.400 0.045 0.000 2.218 59 D HA -0.107 4.528 4.640 -0.007 0.000 0.204 59 D C 1.275 177.593 176.300 0.029 0.000 0.976 59 D CA 1.350 55.371 54.000 0.036 0.000 0.853 59 D CB -0.410 40.411 40.800 0.036 0.000 0.939 59 D HN 0.595 nan 8.370 nan 0.000 0.481 60 N N -0.422 118.297 118.700 0.033 0.000 2.383 60 N HA 0.062 4.797 4.740 -0.007 0.000 0.192 60 N C 0.445 175.974 175.510 0.031 0.000 1.141 60 N CA 0.088 53.157 53.050 0.031 0.000 0.851 60 N CB 0.500 39.009 38.487 0.036 0.000 0.976 60 N HN 0.437 nan 8.380 nan 0.000 0.465 61 R N 0.535 121.052 120.500 0.029 0.000 2.854 61 R HA 0.160 4.495 4.340 -0.007 0.000 0.271 61 R C -1.369 174.941 176.300 0.016 0.000 0.994 61 R CA -0.623 55.493 56.100 0.026 0.000 0.945 61 R CB 1.490 31.809 30.300 0.031 0.000 1.194 61 R HN -0.136 nan 8.270 nan 0.000 0.476 62 D N 1.209 121.617 120.400 0.012 0.000 2.358 62 D HA -0.050 4.586 4.640 -0.007 0.000 0.258 62 D C -0.642 175.655 176.300 -0.005 0.000 1.223 62 D CA 0.222 54.224 54.000 0.003 0.000 0.886 62 D CB 0.783 41.585 40.800 0.004 0.000 1.120 62 D HN 0.282 nan 8.370 nan 0.000 0.482 63 D N 2.628 123.020 120.400 -0.014 0.000 2.545 63 D HA 0.128 4.764 4.640 -0.007 0.000 0.227 63 D C -0.955 175.322 176.300 -0.038 0.000 1.150 63 D CA -0.102 53.880 54.000 -0.030 0.000 1.046 63 D CB -0.567 40.211 40.800 -0.036 0.000 1.098 63 D HN 0.283 nan 8.370 nan 0.000 0.502 64 S N 1.364 117.044 115.700 -0.033 0.000 2.625 64 S HA 0.534 5.000 4.470 -0.007 0.000 0.271 64 S C -2.356 172.226 174.600 -0.030 0.000 1.161 64 S CA -1.109 57.070 58.200 -0.036 0.000 0.820 64 S CB 1.867 65.053 63.200 -0.024 0.000 1.137 64 S HN -0.089 nan 8.310 nan 0.000 0.470 65 P HA -0.121 nan 4.420 nan 0.000 0.215 65 P C 1.411 178.721 177.300 0.017 0.000 1.157 65 P CA 1.851 64.941 63.100 -0.017 0.000 0.868 65 P CB -0.113 31.569 31.700 -0.031 0.000 0.788 66 E N -0.641 119.560 120.200 0.001 0.000 2.204 66 E HA -0.102 4.243 4.350 -0.007 0.000 0.194 66 E C 2.144 178.750 176.600 0.011 0.000 0.989 66 E CA 1.340 57.739 56.400 -0.002 0.000 0.824 66 E CB -1.417 28.274 29.700 -0.014 0.000 0.756 66 E HN 0.149 nan 8.360 nan 0.000 0.477 67 G N 1.732 110.539 108.800 0.013 0.000 2.408 67 G HA2 -0.186 3.769 3.960 -0.007 0.000 0.217 67 G HA3 -0.186 3.769 3.960 -0.007 0.000 0.217 67 G C 1.602 176.526 174.900 0.039 0.000 1.150 67 G CA 0.884 45.995 45.100 0.019 0.000 0.776 67 G HN 0.233 nan 8.290 nan 0.000 0.542 68 I N 0.296 120.900 120.570 0.057 0.000 2.252 68 I HA -0.129 4.036 4.170 -0.007 0.000 0.245 68 I C 2.767 178.971 176.117 0.145 0.000 1.102 68 I CA 0.348 61.711 61.300 0.106 0.000 1.385 68 I CB -0.263 37.835 38.000 0.164 0.000 1.064 68 I HN 0.006 nan 8.210 nan 0.000 0.414 69 V N 1.221 121.216 119.914 0.136 0.000 2.282 69 V HA -0.364 3.751 4.120 -0.007 0.000 0.249 69 V C 2.571 178.715 176.094 0.084 0.000 1.057 69 V CA 2.109 64.448 62.300 0.065 0.000 1.032 69 V CB -0.751 31.012 31.823 -0.100 0.000 0.645 69 V HN 0.440 nan 8.190 nan 0.000 0.447 70 K N -0.084 120.352 120.400 0.059 0.000 2.026 70 K HA -0.286 4.030 4.320 -0.007 0.000 0.208 70 K C 2.194 178.862 176.600 0.114 0.000 1.048 70 K CA 2.139 58.471 56.287 0.075 0.000 0.929 70 K CB -0.117 32.413 32.500 0.049 0.000 0.713 70 K HN 0.483 nan 8.250 nan 0.000 0.439 71 E N 0.876 121.137 120.200 0.102 0.000 2.058 71 E HA -0.183 4.163 4.350 -0.007 0.000 0.194 71 E C 1.875 178.581 176.600 0.177 0.000 0.997 71 E CA 1.785 58.252 56.400 0.112 0.000 0.801 71 E CB -0.151 29.564 29.700 0.025 0.000 0.746 71 E HN 0.399 nan 8.360 nan 0.000 0.450 72 I N 0.439 121.099 120.570 0.149 0.000 2.202 72 I HA -0.253 3.912 4.170 -0.007 0.000 0.242 72 I C 2.586 178.813 176.117 0.184 0.000 1.091 72 I CA 1.321 62.718 61.300 0.162 0.000 1.368 72 I CB -0.372 37.657 38.000 0.048 0.000 1.058 72 I HN 0.108 nan 8.210 nan 0.000 0.410 73 K N 1.379 121.925 120.400 0.244 0.000 2.032 73 K HA -0.243 4.073 4.320 -0.007 0.000 0.209 73 K C 1.960 178.642 176.600 0.136 0.000 1.048 73 K CA 1.899 58.314 56.287 0.213 0.000 0.927 73 K CB -0.060 32.594 32.500 0.258 0.000 0.712 73 K HN 0.363 nan 8.250 nan 0.000 0.441 74 E N -0.245 120.049 120.200 0.157 0.000 2.072 74 E HA -0.217 4.129 4.350 -0.007 0.000 0.191 74 E C 1.831 178.521 176.600 0.149 0.000 0.985 74 E CA 1.117 57.597 56.400 0.134 0.000 0.801 74 E CB -0.332 29.454 29.700 0.142 0.000 0.750 74 E HN 0.528 nan 8.360 nan 0.000 0.452 75 W N 2.176 123.507 121.300 0.051 0.000 2.358 75 W HA -0.163 4.493 4.660 -0.007 0.000 0.303 75 W C 1.854 178.352 176.519 -0.034 0.000 1.208 75 W CA 1.289 58.644 57.345 0.017 0.000 1.274 75 W CB -0.071 29.425 29.460 0.059 0.000 1.138 75 W HN -0.016 nan 8.180 nan 0.000 0.515 76 R N 0.093 120.639 120.500 0.077 0.000 2.092 76 R HA -0.110 4.226 4.340 -0.007 0.000 0.231 76 R C 2.515 178.730 176.300 -0.141 0.000 1.119 76 R CA 1.575 57.630 56.100 -0.075 0.000 0.970 76 R CB -0.733 29.524 30.300 -0.071 0.000 0.864 76 R HN 0.118 nan 8.270 nan 0.000 0.440 77 A N 1.017 123.784 122.820 -0.089 0.000 1.930 77 A HA -0.032 4.284 4.320 -0.007 0.000 0.217 77 A C 2.280 179.783 177.584 -0.136 0.000 1.175 77 A CA 1.459 53.445 52.037 -0.085 0.000 0.627 77 A CB -0.449 18.531 19.000 -0.033 0.000 0.815 77 A HN 0.372 nan 8.150 nan 0.000 0.443 78 A N -0.320 122.385 122.820 -0.191 0.000 2.067 78 A HA -0.085 4.231 4.320 -0.007 0.000 0.219 78 A C 1.684 179.067 177.584 -0.335 0.000 1.158 78 A CA 1.291 53.179 52.037 -0.248 0.000 0.661 78 A CB -0.378 18.449 19.000 -0.288 0.000 0.801 78 A HN 0.566 nan 8.150 nan 0.000 0.452 79 N N -0.924 117.533 118.700 -0.405 0.000 2.236 79 N HA 0.136 4.871 4.740 -0.007 0.000 0.196 79 N C 0.885 176.264 175.510 -0.219 0.000 1.114 79 N CA 0.758 53.584 53.050 -0.373 0.000 0.859 79 N CB 0.532 38.707 38.487 -0.520 0.000 0.982 79 N HN 0.542 nan 8.380 nan 0.000 0.493 80 G N 1.025 109.722 108.800 -0.172 0.000 2.221 80 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.265 80 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.265 80 G C 0.181 175.020 174.900 -0.102 0.000 1.041 80 G CA 0.947 45.977 45.100 -0.117 0.000 0.807 80 G HN 0.642 nan 8.290 nan 0.000 0.502 81 K N -0.286 120.046 120.400 -0.113 0.000 2.118 81 K HA 0.891 5.206 4.320 -0.007 0.000 0.254 81 K C -1.908 174.636 176.600 -0.094 0.000 0.961 81 K CA -1.289 54.941 56.287 -0.095 0.000 0.876 81 K CB 0.573 33.015 32.500 -0.097 0.000 1.077 81 K HN 0.171 nan 8.250 nan 0.000 0.440 82 P HA 0.263 nan 4.420 nan 0.000 0.268 82 P C 0.265 177.482 177.300 -0.139 0.000 1.205 82 P CA 0.029 63.078 63.100 -0.086 0.000 0.771 82 P CB 1.279 32.938 31.700 -0.068 0.000 0.858 83 G N 1.112 109.833 108.800 -0.132 0.000 2.890 83 G HA2 0.484 4.440 3.960 -0.007 0.000 0.189 83 G HA3 0.484 4.440 3.960 -0.007 0.000 0.189 83 G C -0.748 174.007 174.900 -0.243 0.000 1.342 83 G CA -0.691 44.268 45.100 -0.235 0.000 1.026 83 G HN 0.295 nan 8.290 nan 0.000 0.579 84 F N 0.455 120.382 119.950 -0.038 0.000 2.490 84 F HA 0.307 4.828 4.527 -0.009 0.000 0.336 84 F C 1.162 176.974 175.800 0.020 0.000 1.178 84 F CA 0.021 58.016 58.000 -0.010 0.000 1.301 84 F CB 0.771 39.757 39.000 -0.024 0.000 1.175 84 F HN 0.221 nan 8.300 nan 0.000 0.593 85 K N 1.492 122.048 120.400 0.260 0.000 2.168 85 K HA 0.140 4.456 4.320 -0.007 0.000 0.258 85 K C -0.196 176.489 176.600 0.141 0.000 1.010 85 K CA -0.522 55.857 56.287 0.154 0.000 0.929 85 K CB 0.768 33.350 32.500 0.135 0.000 0.998 85 K HN 0.738 nan 8.250 nan 0.000 0.479 86 Q N 0.000 119.854 119.800 0.091 0.000 2.315 86 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 86 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 86 Q CB 0.000 28.769 28.738 0.051 0.000 1.108 86 Q HN 0.000 nan 8.270 nan 0.000 0.481