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 2qbk_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N -1.828 118.746 120.570 0.006 0.000 4.310 2 I HA 0.426 4.596 4.170 -0.000 0.000 0.328 2 I C -0.611 175.511 176.117 0.007 0.000 1.406 2 I CA -0.120 61.184 61.300 0.006 0.000 1.174 2 I CB 0.257 38.261 38.000 0.006 0.000 1.279 2 I HN 0.717 nan 8.210 nan 0.000 0.471 3 R N 1.792 122.297 120.500 0.007 0.000 2.921 3 R HA 0.329 4.669 4.340 -0.000 0.000 0.269 3 R C -0.492 175.813 176.300 0.007 0.000 1.696 3 R CA -0.540 55.565 56.100 0.009 0.000 1.161 3 R CB 1.119 31.426 30.300 0.012 0.000 1.337 3 R HN -0.000 nan 8.270 nan 0.000 0.496 4 E N 2.955 123.159 120.200 0.006 0.000 2.696 4 E HA -0.163 4.187 4.350 -0.000 0.000 0.270 4 E C 0.872 177.474 176.600 0.003 0.000 0.958 4 E CA 0.623 57.025 56.400 0.004 0.000 0.964 4 E CB 0.736 30.438 29.700 0.003 0.000 0.948 4 E HN 0.613 nan 8.360 nan 0.000 0.472 5 E N 4.357 124.557 120.200 -0.000 0.000 2.285 5 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 5 E C 1.286 177.883 176.600 -0.005 0.000 0.997 5 E CA 0.236 56.634 56.400 -0.003 0.000 0.845 5 E CB -0.005 29.690 29.700 -0.008 0.000 0.782 5 E HN 0.325 nan 8.360 nan 0.000 0.491 6 R N 0.340 120.837 120.500 -0.003 0.000 2.200 6 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 6 R C 1.843 178.143 176.300 -0.000 0.000 1.127 6 R CA 0.738 56.836 56.100 -0.003 0.000 0.989 6 R CB -0.127 30.172 30.300 -0.002 0.000 0.869 6 R HN 0.296 nan 8.270 nan 0.000 0.459 7 L N 0.326 121.550 121.223 0.003 0.000 2.609 7 L HA 0.134 4.474 4.340 -0.000 0.000 0.230 7 L C 1.265 178.142 176.870 0.011 0.000 1.087 7 L CA 0.501 55.346 54.840 0.008 0.000 0.874 7 L CB 0.014 42.079 42.059 0.010 0.000 1.114 7 L HN 0.146 nan 8.230 nan 0.000 0.488 8 L N 1.525 122.752 121.223 0.007 0.000 2.821 8 L HA -0.072 4.268 4.340 -0.000 0.000 0.254 8 L C 1.869 178.741 176.870 0.003 0.000 1.151 8 L CA 0.292 55.137 54.840 0.009 0.000 0.937 8 L CB -0.290 41.771 42.059 0.003 0.000 1.141 8 L HN 0.192 nan 8.230 nan 0.000 0.425 9 K N -0.694 119.709 120.400 0.005 0.000 2.372 9 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 9 K C 1.392 178.005 176.600 0.023 0.000 1.022 9 K CA 0.220 56.508 56.287 0.001 0.000 1.125 9 K CB -0.263 32.235 32.500 -0.004 0.000 0.855 9 K HN 0.093 nan 8.250 nan 0.000 0.524 10 V N 1.921 121.856 119.914 0.035 0.000 2.233 10 V HA -0.273 3.847 4.120 -0.000 0.000 0.256 10 V C 1.239 177.377 176.094 0.073 0.000 1.069 10 V CA 1.557 63.889 62.300 0.053 0.000 1.054 10 V CB -0.712 31.147 31.823 0.059 0.000 0.664 10 V HN 0.350 nan 8.190 nan 0.000 0.453 11 L N 1.682 122.963 121.223 0.097 0.000 2.894 11 L HA -0.073 4.267 4.340 -0.000 0.000 0.286 11 L C 1.631 178.566 176.870 0.108 0.000 1.077 11 L CA 1.086 56.011 54.840 0.140 0.000 1.070 11 L CB -1.520 40.676 42.059 0.229 0.000 1.470 11 L HN 0.384 nan 8.230 nan 0.000 0.452 12 R N 2.254 122.813 120.500 0.099 0.000 2.080 12 R HA 0.318 4.658 4.340 -0.000 0.000 0.222 12 R C 0.446 176.788 176.300 0.070 0.000 1.107 12 R CA 1.128 57.270 56.100 0.070 0.000 0.980 12 R CB 0.455 30.790 30.300 0.058 0.000 0.879 12 R HN 0.729 nan 8.270 nan 0.000 0.439 13 A N 0.982 123.856 122.820 0.091 0.000 2.594 13 A HA 0.403 4.723 4.320 -0.000 0.000 0.296 13 A C -2.744 174.906 177.584 0.111 0.000 1.061 13 A CA -1.246 50.841 52.037 0.083 0.000 0.689 13 A CB 1.873 20.893 19.000 0.033 0.000 1.280 13 A HN -0.109 nan 8.150 nan 0.000 0.406 14 P HA 0.148 nan 4.420 nan 0.000 0.280 14 P C 0.017 177.374 177.300 0.095 0.000 1.386 14 P CA 0.338 63.486 63.100 0.080 0.000 0.899 14 P CB 0.612 32.342 31.700 0.050 0.000 1.098 15 H N 4.604 123.690 119.070 0.027 0.000 2.389 15 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 15 H C 0.529 175.861 175.328 0.006 0.000 1.081 15 H CA 0.620 56.689 56.048 0.036 0.000 1.345 15 H CB -0.848 28.995 29.762 0.136 0.000 1.393 15 H HN 0.028 nan 8.280 nan 0.000 0.520 16 V N 1.911 121.734 119.914 -0.152 0.000 5.412 16 V HA -0.252 3.868 4.120 -0.000 0.000 0.172 16 V C 0.002 175.910 176.094 -0.310 0.000 0.838 16 V CA 1.382 63.549 62.300 -0.222 0.000 0.652 16 V CB -1.780 29.964 31.823 -0.130 0.000 0.370 16 V HN 0.455 nan 8.190 nan 0.000 0.353 17 S N 3.384 118.802 115.700 -0.470 0.000 2.541 17 S HA 0.642 5.112 4.470 -0.000 0.000 0.280 17 S C -0.210 174.276 174.600 -0.191 0.000 1.112 17 S CA -0.775 57.214 58.200 -0.352 0.000 0.925 17 S CB 2.369 65.285 63.200 -0.474 0.000 1.067 17 S HN 0.819 nan 8.310 nan 0.000 0.479 18 E N 0.709 120.849 120.200 -0.101 0.000 9.216 18 E HA -0.190 4.160 4.350 -0.000 0.000 0.459 18 E C -0.321 176.256 176.600 -0.038 0.000 1.406 18 E CA 0.145 56.519 56.400 -0.045 0.000 2.442 18 E CB -0.181 29.515 29.700 -0.007 0.000 1.033 18 E HN 0.722 nan 8.360 nan 0.000 0.376 19 K N 0.476 120.867 120.400 -0.015 0.000 2.720 19 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 19 K C 1.088 177.687 176.600 -0.002 0.000 1.000 19 K CA 0.791 57.072 56.287 -0.010 0.000 1.067 19 K CB -0.186 32.313 32.500 -0.001 0.000 0.861 19 K HN 0.423 nan 8.250 nan 0.000 0.492 20 A N -0.817 122.001 122.820 -0.004 0.000 2.080 20 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 20 A C 1.902 179.471 177.584 -0.025 0.000 1.708 20 A CA 0.337 52.385 52.037 0.019 0.000 0.825 20 A CB -0.313 18.725 19.000 0.065 0.000 1.261 20 A HN 0.258 nan 8.150 nan 0.000 0.573 21 S N 1.033 116.687 115.700 -0.076 0.000 2.380 21 S HA -0.208 4.262 4.470 -0.000 0.000 0.217 21 S C 2.264 176.787 174.600 -0.129 0.000 1.036 21 S CA 2.554 60.658 58.200 -0.160 0.000 1.050 21 S CB -1.361 61.712 63.200 -0.212 0.000 1.016 21 S HN 0.881 nan 8.310 nan 0.000 0.419 22 T N 2.010 116.498 114.554 -0.110 0.000 2.649 22 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 22 T C 1.889 176.552 174.700 -0.061 0.000 1.036 22 T CA 1.793 63.843 62.100 -0.083 0.000 1.157 22 T CB -1.085 67.742 68.868 -0.068 0.000 0.861 22 T HN 0.442 nan 8.240 nan 0.000 0.445 23 A N 2.078 124.870 122.820 -0.046 0.000 1.849 23 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 23 A C 2.257 179.824 177.584 -0.027 0.000 1.202 23 A CA 1.853 53.873 52.037 -0.027 0.000 0.629 23 A CB -0.792 18.202 19.000 -0.012 0.000 0.834 23 A HN 0.500 nan 8.150 nan 0.000 0.447 24 M N -0.306 119.276 119.600 -0.030 0.000 2.781 24 M HA 0.099 4.579 4.480 -0.000 0.000 0.208 24 M C 1.003 177.264 176.300 -0.064 0.000 1.231 24 M CA 0.873 56.158 55.300 -0.025 0.000 1.029 24 M CB -0.648 31.956 32.600 0.007 0.000 1.753 24 M HN 0.761 nan 8.290 nan 0.000 0.448 25 E N -0.763 119.398 120.200 -0.065 0.000 3.293 25 E HA 0.045 4.395 4.350 -0.000 0.000 0.218 25 E C 1.299 177.866 176.600 -0.054 0.000 1.112 25 E CA -0.093 56.261 56.400 -0.076 0.000 1.642 25 E CB 0.599 30.238 29.700 -0.101 0.000 1.630 25 E HN 0.036 nan 8.360 nan 0.000 0.820 26 K N 0.687 121.059 120.400 -0.046 0.000 2.442 26 K HA -0.021 4.299 4.320 -0.000 0.000 0.198 26 K C 1.847 178.431 176.600 -0.025 0.000 1.044 26 K CA 1.143 57.410 56.287 -0.034 0.000 0.948 26 K CB 0.174 32.657 32.500 -0.030 0.000 0.762 26 K HN 0.076 nan 8.250 nan 0.000 0.472 27 S N 0.828 116.513 115.700 -0.024 0.000 2.475 27 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 27 S C 0.313 174.904 174.600 -0.016 0.000 1.042 27 S CA 0.252 58.443 58.200 -0.015 0.000 0.935 27 S CB 0.007 63.201 63.200 -0.009 0.000 0.801 27 S HN 0.504 nan 8.310 nan 0.000 0.509 28 N N -0.329 118.357 118.700 -0.024 0.000 4.387 28 N HA 0.093 4.833 4.740 -0.000 0.000 0.221 28 N C -0.603 174.886 175.510 -0.035 0.000 1.261 28 N CA 0.223 53.259 53.050 -0.024 0.000 0.772 28 N CB -0.298 38.183 38.487 -0.010 0.000 1.524 28 N HN 0.687 nan 8.380 nan 0.000 0.440 29 T N -1.672 112.861 114.554 -0.036 0.000 0.541 29 T HA -0.160 4.190 4.350 -0.000 0.000 0.774 29 T C -0.320 174.323 174.700 -0.094 0.000 0.992 29 T CA 0.468 62.539 62.100 -0.049 0.000 4.077 29 T CB -1.095 67.761 68.868 -0.019 0.000 2.303 29 T HN 1.422 nan 8.240 nan 0.000 0.398 30 I N 0.285 120.782 120.570 -0.123 0.000 3.006 30 I HA 0.755 4.925 4.170 -0.000 0.000 0.306 30 I C -0.569 175.421 176.117 -0.212 0.000 1.250 30 I CA -0.869 60.328 61.300 -0.171 0.000 0.996 30 I CB 2.009 39.903 38.000 -0.176 0.000 1.261 30 I HN 1.228 nan 8.210 nan 0.000 0.442 31 V N 4.308 124.078 119.914 -0.238 0.000 3.001 31 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 31 V C -1.261 174.815 176.094 -0.031 0.000 1.099 31 V CA -0.649 61.519 62.300 -0.219 0.000 0.989 31 V CB 1.741 33.288 31.823 -0.460 0.000 1.040 31 V HN 0.917 nan 8.190 nan 0.000 0.434 32 L N -0.868 120.415 121.223 0.100 0.000 2.781 32 L HA 0.505 4.845 4.340 -0.000 0.000 0.256 32 L C -0.707 176.301 176.870 0.230 0.000 0.930 32 L CA -1.046 53.897 54.840 0.171 0.000 0.967 32 L CB 1.769 43.882 42.059 0.090 0.000 1.551 32 L HN 0.914 nan 8.230 nan 0.000 0.445 33 K N 2.486 123.044 120.400 0.264 0.000 2.437 33 K HA 0.325 4.645 4.320 -0.000 0.000 0.277 33 K C -0.324 176.400 176.600 0.206 0.000 1.073 33 K CA 0.179 56.638 56.287 0.287 0.000 1.105 33 K CB 0.511 33.080 32.500 0.115 0.000 0.881 33 K HN 0.728 nan 8.250 nan 0.000 0.475 34 V N 2.595 122.636 119.914 0.211 0.000 2.266 34 V HA 0.587 4.707 4.120 -0.000 0.000 0.266 34 V C 0.342 176.514 176.094 0.131 0.000 1.036 34 V CA -0.217 62.173 62.300 0.151 0.000 0.828 34 V CB -0.368 31.534 31.823 0.132 0.000 1.081 34 V HN 1.114 nan 8.190 nan 0.000 0.449 35 A N 3.171 126.063 122.820 0.120 0.000 6.048 35 A HA -0.209 4.111 4.320 -0.000 0.000 0.289 35 A C 1.449 179.100 177.584 0.112 0.000 1.956 35 A CA 1.675 53.771 52.037 0.099 0.000 0.733 35 A CB -1.092 17.951 19.000 0.071 0.000 1.204 35 A HN 0.878 nan 8.150 nan 0.000 0.387 36 K N -1.773 118.676 120.400 0.081 0.000 2.443 36 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 36 K C 1.283 177.909 176.600 0.043 0.000 1.278 36 K CA 1.153 57.482 56.287 0.069 0.000 0.925 36 K CB -0.098 32.442 32.500 0.068 0.000 1.225 36 K HN 0.655 nan 8.250 nan 0.000 0.514 37 D N 1.736 122.160 120.400 0.039 0.000 2.077 37 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 37 D C 1.309 177.626 176.300 0.028 0.000 0.983 37 D CA 1.424 55.441 54.000 0.028 0.000 0.841 37 D CB -0.647 40.169 40.800 0.027 0.000 0.992 37 D HN 0.312 nan 8.370 nan 0.000 0.450 38 A N -0.720 122.121 122.820 0.036 0.000 5.989 38 A HA -0.231 4.089 4.320 -0.000 0.000 0.346 38 A C 1.132 178.732 177.584 0.027 0.000 1.838 38 A CA 2.699 54.758 52.037 0.037 0.000 0.926 38 A CB -1.340 17.686 19.000 0.044 0.000 1.300 38 A HN 0.574 nan 8.150 nan 0.000 0.441 39 T N -2.270 112.299 114.554 0.026 0.000 5.331 39 T HA 0.213 4.563 4.350 -0.000 0.000 0.323 39 T C 0.558 175.269 174.700 0.019 0.000 0.977 39 T CA 1.271 63.382 62.100 0.018 0.000 0.405 39 T CB -1.376 67.502 68.868 0.017 0.000 0.546 39 T HN 1.551 nan 8.240 nan 0.000 0.299 40 K N -0.047 120.369 120.400 0.027 0.000 8.070 40 K HA -0.331 3.989 4.320 -0.000 0.000 0.487 40 K C 1.737 178.356 176.600 0.033 0.000 0.363 40 K CA 1.927 58.232 56.287 0.030 0.000 1.957 40 K CB -2.015 30.497 32.500 0.019 0.000 0.676 40 K HN 0.429 nan 8.250 nan 0.000 0.908 41 A N 1.760 124.595 122.820 0.026 0.000 1.877 41 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 41 A C 1.859 179.461 177.584 0.031 0.000 1.186 41 A CA 2.023 54.076 52.037 0.026 0.000 0.620 41 A CB -0.601 18.410 19.000 0.019 0.000 0.822 41 A HN 0.647 nan 8.150 nan 0.000 0.443 42 E N -0.457 119.762 120.200 0.031 0.000 2.485 42 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 42 E C 1.084 177.712 176.600 0.046 0.000 1.098 42 E CA 0.318 56.738 56.400 0.034 0.000 0.878 42 E CB -0.194 29.523 29.700 0.028 0.000 0.939 42 E HN 0.681 nan 8.360 nan 0.000 0.503 43 I N -0.153 120.449 120.570 0.053 0.000 3.718 43 I HA 0.009 4.179 4.170 -0.000 0.000 0.297 43 I C 2.376 178.539 176.117 0.078 0.000 1.220 43 I CA -0.169 61.173 61.300 0.071 0.000 1.381 43 I CB 0.057 38.098 38.000 0.069 0.000 1.238 43 I HN 0.017 nan 8.210 nan 0.000 0.448 44 K N 2.028 122.464 120.400 0.061 0.000 1.967 44 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 44 K C 2.217 178.857 176.600 0.066 0.000 1.044 44 K CA 1.722 58.044 56.287 0.059 0.000 0.942 44 K CB -0.167 32.359 32.500 0.043 0.000 0.726 44 K HN 0.207 nan 8.250 nan 0.000 0.440 45 A N 1.009 123.860 122.820 0.052 0.000 1.986 45 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 45 A C 2.263 179.881 177.584 0.057 0.000 1.171 45 A CA 2.067 54.132 52.037 0.047 0.000 0.640 45 A CB -0.833 18.187 19.000 0.033 0.000 0.811 45 A HN 0.550 nan 8.150 nan 0.000 0.451 46 A N -0.691 122.169 122.820 0.067 0.000 1.902 46 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 46 A C 2.015 179.674 177.584 0.125 0.000 1.181 46 A CA 1.866 53.949 52.037 0.075 0.000 0.623 46 A CB -0.699 18.353 19.000 0.086 0.000 0.818 46 A HN 0.527 nan 8.150 nan 0.000 0.443 47 V N -0.046 119.980 119.914 0.187 0.000 3.541 47 V HA -0.086 4.034 4.120 -0.000 0.000 0.267 47 V C 2.311 178.539 176.094 0.224 0.000 1.213 47 V CA 1.014 63.516 62.300 0.336 0.000 1.149 47 V CB -0.356 31.613 31.823 0.243 0.000 0.822 47 V HN 0.474 nan 8.190 nan 0.000 0.462 48 Q N 0.305 120.178 119.800 0.123 0.000 2.008 48 Q HA -0.047 4.293 4.340 -0.000 0.000 0.196 48 Q C 2.285 178.323 176.000 0.063 0.000 0.973 48 Q CA 1.127 56.979 55.803 0.083 0.000 0.826 48 Q CB -0.246 28.525 28.738 0.055 0.000 0.894 48 Q HN 0.453 nan 8.270 nan 0.000 0.439 49 K N 0.414 120.836 120.400 0.037 0.000 1.965 49 K HA -0.049 4.271 4.320 -0.000 0.000 0.214 49 K C 1.330 177.919 176.600 -0.018 0.000 1.046 49 K CA 0.577 56.867 56.287 0.005 0.000 0.944 49 K CB -0.695 31.799 32.500 -0.011 0.000 0.726 49 K HN 0.124 nan 8.250 nan 0.000 0.441 50 L N 0.462 121.643 121.223 -0.071 0.000 2.472 50 L HA 0.073 4.413 4.340 -0.000 0.000 0.260 50 L C 1.536 178.346 176.870 -0.099 0.000 1.209 50 L CA 0.604 55.309 54.840 -0.225 0.000 0.817 50 L CB -0.733 41.037 42.059 -0.481 0.000 1.106 50 L HN 0.457 nan 8.230 nan 0.000 0.479 51 F N -1.627 118.327 119.950 0.007 0.000 2.586 51 F HA -0.415 4.112 4.527 -0.000 0.000 0.638 51 F C 1.208 177.011 175.800 0.005 0.000 0.493 51 F CA 1.335 59.339 58.000 0.006 0.000 0.761 51 F CB -0.782 38.222 39.000 0.008 0.000 1.635 51 F HN 0.677 nan 8.300 nan 0.000 0.259 52 E N -0.829 119.478 120.200 0.179 0.000 2.513 52 E HA -0.177 4.173 4.350 -0.000 0.000 0.257 52 E C -0.634 176.025 176.600 0.099 0.000 1.098 52 E CA 0.411 56.872 56.400 0.102 0.000 0.752 52 E CB -1.714 28.026 29.700 0.065 0.000 1.324 52 E HN 0.311 nan 8.360 nan 0.000 0.403 53 V N 0.286 120.272 119.914 0.120 0.000 2.973 53 V HA 0.126 4.246 4.120 -0.000 0.000 0.314 53 V C 1.762 177.886 176.094 0.049 0.000 1.066 53 V CA -0.568 61.773 62.300 0.068 0.000 1.021 53 V CB 1.678 33.525 31.823 0.040 0.000 1.076 53 V HN 0.056 nan 8.190 nan 0.000 0.462 54 E N 0.862 121.080 120.200 0.029 0.000 2.005 54 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 54 E C 0.321 176.935 176.600 0.024 0.000 1.010 54 E CA 1.382 57.796 56.400 0.023 0.000 0.825 54 E CB -0.119 29.590 29.700 0.014 0.000 0.769 54 E HN 0.592 nan 8.360 nan 0.000 0.456 55 V N 1.918 121.841 119.914 0.015 0.000 3.699 55 V HA -0.214 3.906 4.120 -0.000 0.000 0.464 55 V C 1.045 177.150 176.094 0.017 0.000 0.681 55 V CA 1.102 63.411 62.300 0.015 0.000 1.940 55 V CB -1.158 30.682 31.823 0.029 0.000 2.368 55 V HN 0.468 nan 8.190 nan 0.000 0.496 56 E N 2.840 123.048 120.200 0.013 0.000 2.015 56 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 56 E C 1.099 177.709 176.600 0.017 0.000 0.991 56 E CA 1.923 58.331 56.400 0.014 0.000 0.802 56 E CB 0.583 30.290 29.700 0.011 0.000 0.759 56 E HN 0.644 nan 8.360 nan 0.000 0.447 57 V N -1.140 118.786 119.914 0.021 0.000 3.856 57 V HA 0.595 4.715 4.120 -0.000 0.000 0.302 57 V C -1.439 174.674 176.094 0.032 0.000 1.389 57 V CA -0.264 62.050 62.300 0.024 0.000 0.964 57 V CB 1.914 33.750 31.823 0.021 0.000 1.227 57 V HN 0.073 nan 8.190 nan 0.000 0.474 58 V N 2.327 122.262 119.914 0.036 0.000 2.818 58 V HA 0.516 4.636 4.120 -0.000 0.000 0.283 58 V C -2.138 173.981 176.094 0.042 0.000 1.366 58 V CA -0.630 61.699 62.300 0.049 0.000 0.934 58 V CB 1.960 33.810 31.823 0.045 0.000 1.100 58 V HN 0.918 nan 8.190 nan 0.000 0.447 59 N N 4.292 123.028 118.700 0.061 0.000 2.443 59 N HA 0.562 5.302 4.740 -0.000 0.000 0.269 59 N C -0.381 175.127 175.510 -0.003 0.000 0.985 59 N CA -0.152 52.903 53.050 0.009 0.000 0.921 59 N CB 2.203 40.672 38.487 -0.030 0.000 1.195 59 N HN 0.902 nan 8.380 nan 0.000 0.492 60 T N -0.579 113.956 114.554 -0.031 0.000 2.925 60 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 60 T C -0.098 174.535 174.700 -0.111 0.000 1.021 60 T CA -0.736 61.340 62.100 -0.040 0.000 1.042 60 T CB 1.318 70.181 68.868 -0.010 0.000 1.037 60 T HN 0.400 nan 8.240 nan 0.000 0.481 61 L N 0.116 121.252 121.223 -0.145 0.000 2.469 61 L HA 0.919 5.259 4.340 -0.000 0.000 0.256 61 L C -1.359 175.371 176.870 -0.232 0.000 1.006 61 L CA -1.245 53.477 54.840 -0.196 0.000 0.832 61 L CB 1.653 43.554 42.059 -0.263 0.000 1.421 61 L HN 0.517 nan 8.230 nan 0.000 0.410 62 V N 1.489 121.267 119.914 -0.227 0.000 2.612 62 V HA 0.683 4.803 4.120 -0.000 0.000 0.301 62 V C -0.310 175.567 176.094 -0.362 0.000 1.046 62 V CA -0.637 61.505 62.300 -0.263 0.000 0.946 62 V CB 1.739 33.469 31.823 -0.156 0.000 1.003 62 V HN 0.612 nan 8.190 nan 0.000 0.459 63 V N 4.092 123.693 119.914 -0.521 0.000 2.349 63 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 63 V C 0.797 176.753 176.094 -0.230 0.000 1.014 63 V CA -0.787 61.200 62.300 -0.522 0.000 0.826 63 V CB 1.138 32.302 31.823 -1.099 0.000 1.009 63 V HN 0.834 nan 8.190 nan 0.000 0.431 64 K N 3.189 123.523 120.400 -0.109 0.000 2.207 64 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 64 K C 1.122 177.753 176.600 0.051 0.000 1.046 64 K CA 1.235 57.509 56.287 -0.023 0.000 0.929 64 K CB -0.561 31.928 32.500 -0.017 0.000 0.720 64 K HN 1.334 nan 8.250 nan 0.000 0.463 65 G N 1.337 110.204 108.800 0.112 0.000 3.391 65 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.675 65 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.675 65 G C -0.591 174.369 174.900 0.099 0.000 0.899 65 G CA -0.088 45.123 45.100 0.185 0.000 0.755 65 G HN 0.176 nan 8.290 nan 0.000 0.475 66 K N -0.402 120.052 120.400 0.091 0.000 2.244 66 K HA 0.555 4.875 4.320 -0.000 0.000 0.242 66 K C 0.393 177.014 176.600 0.034 0.000 1.082 66 K CA 0.270 56.589 56.287 0.053 0.000 0.841 66 K CB 0.884 33.412 32.500 0.048 0.000 1.129 66 K HN 1.280 nan 8.250 nan 0.000 0.516 67 V N 0.986 120.912 119.914 0.019 0.000 2.775 67 V HA 0.305 4.425 4.120 -0.000 0.000 0.295 67 V C -1.834 174.259 176.094 -0.002 0.000 1.226 67 V CA -0.553 61.751 62.300 0.007 0.000 0.934 67 V CB 1.584 33.412 31.823 0.008 0.000 1.056 67 V HN 0.772 nan 8.190 nan 0.000 0.436 68 K N 3.928 124.318 120.400 -0.017 0.000 2.054 68 K HA 0.979 5.299 4.320 -0.000 0.000 0.248 68 K C -0.664 175.902 176.600 -0.056 0.000 1.019 68 K CA -0.993 55.278 56.287 -0.027 0.000 0.855 68 K CB 0.768 33.251 32.500 -0.028 0.000 1.473 68 K HN 0.903 nan 8.250 nan 0.000 0.483 69 R N 0.119 120.567 120.500 -0.087 0.000 7.395 69 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 69 R C -1.952 174.290 176.300 -0.096 0.000 0.867 69 R CA -0.076 55.916 56.100 -0.180 0.000 1.754 69 R CB -1.405 28.803 30.300 -0.152 0.000 1.221 69 R HN 0.908 nan 8.270 nan 0.000 0.878 70 H N 2.201 121.275 119.070 0.005 0.000 2.551 70 H HA 0.783 5.339 4.556 -0.000 0.000 0.358 70 H C 1.103 176.434 175.328 0.004 0.000 1.151 70 H CA -0.035 56.016 56.048 0.005 0.000 1.374 70 H CB 0.661 30.425 29.762 0.004 0.000 1.473 70 H HN 1.311 nan 8.280 nan 0.000 0.574 71 G N 1.418 110.333 108.800 0.192 0.000 2.645 71 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.239 71 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.239 71 G C 0.696 175.643 174.900 0.078 0.000 1.331 71 G CA 0.276 45.437 45.100 0.102 0.000 0.890 71 G HN 0.970 nan 8.290 nan 0.000 0.572 72 Q N -0.591 119.241 119.800 0.054 0.000 2.364 72 Q HA 0.071 4.411 4.340 -0.000 0.000 0.207 72 Q C 1.147 177.173 176.000 0.042 0.000 0.970 72 Q CA 0.729 56.555 55.803 0.039 0.000 0.888 72 Q CB 0.151 28.905 28.738 0.026 0.000 0.951 72 Q HN 0.378 nan 8.270 nan 0.000 0.469 73 R N 0.826 121.363 120.500 0.062 0.000 2.407 73 R HA 0.518 4.858 4.340 -0.000 0.000 0.303 73 R C -0.873 175.452 176.300 0.042 0.000 0.981 73 R CA -0.798 55.334 56.100 0.052 0.000 0.905 73 R CB 1.492 31.829 30.300 0.063 0.000 1.099 73 R HN 0.104 nan 8.270 nan 0.000 0.459 74 I N -0.453 120.126 120.570 0.015 0.000 3.067 74 I HA 0.668 4.838 4.170 -0.000 0.000 0.312 74 I C -0.443 175.663 176.117 -0.018 0.000 1.073 74 I CA -0.582 60.714 61.300 -0.007 0.000 1.016 74 I CB 2.435 40.435 38.000 -0.000 0.000 1.227 74 I HN 0.631 nan 8.210 nan 0.000 0.456 75 G N 3.085 111.866 108.800 -0.032 0.000 2.701 75 G HA2 0.586 4.546 3.960 -0.000 0.000 0.300 75 G HA3 0.586 4.546 3.960 -0.000 0.000 0.300 75 G C -1.676 173.213 174.900 -0.019 0.000 1.410 75 G CA -0.683 44.400 45.100 -0.028 0.000 1.014 75 G HN 0.622 nan 8.290 nan 0.000 0.509 76 R N 1.247 121.742 120.500 -0.007 0.000 2.604 76 R HA 0.528 4.868 4.340 -0.000 0.000 0.287 76 R C 0.693 176.997 176.300 0.006 0.000 0.970 76 R CA -0.750 55.352 56.100 0.003 0.000 0.946 76 R CB 1.406 31.712 30.300 0.010 0.000 1.127 76 R HN 0.610 nan 8.270 nan 0.000 0.473 77 R N 0.609 121.119 120.500 0.017 0.000 2.900 77 R HA 0.292 4.632 4.340 -0.000 0.000 0.198 77 R C -0.152 176.171 176.300 0.039 0.000 1.053 77 R CA -0.359 55.754 56.100 0.021 0.000 1.132 77 R CB 0.193 30.514 30.300 0.034 0.000 1.041 77 R HN 0.469 nan 8.270 nan 0.000 0.499 78 S N -0.221 115.515 115.700 0.059 0.000 2.568 78 S HA 0.253 4.723 4.470 -0.000 0.000 0.293 78 S C -1.100 173.621 174.600 0.202 0.000 1.089 78 S CA -0.894 57.359 58.200 0.088 0.000 0.945 78 S CB 1.704 64.935 63.200 0.051 0.000 1.077 78 S HN 0.334 nan 8.310 nan 0.000 0.485 79 D N 1.888 122.403 120.400 0.190 0.000 2.354 79 D HA 0.456 5.096 4.640 -0.000 0.000 0.247 79 D C -0.430 176.096 176.300 0.378 0.000 1.138 79 D CA -0.108 54.032 54.000 0.232 0.000 0.958 79 D CB 0.828 41.679 40.800 0.085 0.000 1.144 79 D HN 0.576 nan 8.370 nan 0.000 0.458 80 W N -0.675 120.612 121.300 -0.022 0.000 3.057 80 W HA 0.435 5.095 4.660 -0.000 0.000 0.328 80 W C -1.356 175.150 176.519 -0.021 0.000 1.232 80 W CA -0.884 56.449 57.345 -0.022 0.000 1.187 80 W CB 0.372 29.813 29.460 -0.032 0.000 1.417 80 W HN 0.206 nan 8.180 nan 0.000 0.569 81 K N 1.548 121.999 120.400 0.084 0.000 2.168 81 K HA 0.611 4.931 4.320 -0.000 0.000 0.239 81 K C -0.963 175.621 176.600 -0.027 0.000 0.999 81 K CA -0.398 55.850 56.287 -0.065 0.000 0.900 81 K CB 1.755 34.268 32.500 0.021 0.000 1.111 81 K HN 0.433 nan 8.250 nan 0.000 0.452 82 K N 0.691 121.057 120.400 -0.058 0.000 2.371 82 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 82 K C -0.200 176.518 176.600 0.197 0.000 0.934 82 K CA -0.532 55.810 56.287 0.092 0.000 0.798 82 K CB 1.784 34.313 32.500 0.048 0.000 1.204 82 K HN 0.701 nan 8.250 nan 0.000 0.427 83 A N 2.580 125.549 122.820 0.249 0.000 1.819 83 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 83 A C -0.337 177.416 177.584 0.282 0.000 1.226 83 A CA 1.129 53.285 52.037 0.199 0.000 0.608 83 A CB -0.735 18.338 19.000 0.121 0.000 0.877 83 A HN 0.867 nan 8.150 nan 0.000 0.452 84 Y N -1.725 118.590 120.300 0.026 0.000 3.018 84 Y HA -0.171 4.379 4.550 -0.000 0.000 0.181 84 Y C 1.228 177.127 175.900 -0.002 0.000 1.542 84 Y CA 0.049 58.154 58.100 0.009 0.000 0.975 84 Y CB -2.246 36.216 38.460 0.003 0.000 1.379 84 Y HN 0.087 nan 8.280 nan 0.000 0.423 85 V N -0.496 119.452 119.914 0.058 0.000 2.244 85 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 85 V C 1.305 177.415 176.094 0.026 0.000 1.042 85 V CA 1.736 64.055 62.300 0.031 0.000 1.006 85 V CB -0.719 31.089 31.823 -0.025 0.000 0.641 85 V HN 1.173 nan 8.190 nan 0.000 0.446 86 T N -0.556 113.999 114.554 0.002 0.000 0.709 86 T HA -0.177 4.173 4.350 -0.000 0.000 0.756 86 T C -1.023 173.676 174.700 -0.003 0.000 0.989 86 T CA 0.179 62.282 62.100 0.004 0.000 3.990 86 T CB -2.109 66.777 68.868 0.029 0.000 2.255 86 T HN 0.404 nan 8.240 nan 0.000 0.391 87 L N 3.770 124.984 121.223 -0.015 0.000 2.329 87 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 87 L C 1.732 178.599 176.870 -0.005 0.000 1.014 87 L CA -1.550 53.283 54.840 -0.011 0.000 0.814 87 L CB 1.209 43.253 42.059 -0.025 0.000 1.257 87 L HN 0.431 nan 8.230 nan 0.000 0.424 88 K N 1.499 121.900 120.400 0.002 0.000 1.974 88 K HA -0.145 4.175 4.320 -0.000 0.000 0.229 88 K C 0.890 177.490 176.600 0.001 0.000 1.038 88 K CA 1.773 58.063 56.287 0.003 0.000 1.034 88 K CB 0.140 32.644 32.500 0.007 0.000 0.742 88 K HN 0.625 nan 8.250 nan 0.000 0.446 89 E N -1.800 118.401 120.200 0.002 0.000 2.641 89 E HA 0.147 4.497 4.350 -0.000 0.000 0.224 89 E C 1.245 177.845 176.600 0.000 0.000 0.951 89 E CA 0.173 56.574 56.400 0.000 0.000 1.102 89 E CB 0.735 30.436 29.700 0.002 0.000 1.091 89 E HN 0.456 nan 8.360 nan 0.000 0.507 90 G N 1.285 110.087 108.800 0.002 0.000 2.776 90 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 90 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 90 G C 0.622 175.520 174.900 -0.004 0.000 1.145 90 G CA -0.109 44.993 45.100 0.004 0.000 0.791 90 G HN 0.121 nan 8.290 nan 0.000 0.530 91 Q N 0.558 120.351 119.800 -0.012 0.000 2.580 91 Q HA 0.114 4.454 4.340 -0.000 0.000 0.232 91 Q C 0.355 176.346 176.000 -0.016 0.000 1.326 91 Q CA 0.120 55.910 55.803 -0.022 0.000 0.887 91 Q CB -0.178 28.546 28.738 -0.024 0.000 1.617 91 Q HN 0.597 nan 8.270 nan 0.000 0.554 92 N N 0.270 118.963 118.700 -0.012 0.000 2.820 92 N HA 0.110 4.850 4.740 -0.000 0.000 0.236 92 N C -0.037 175.468 175.510 -0.008 0.000 1.023 92 N CA -0.367 52.680 53.050 -0.006 0.000 1.062 92 N CB 0.537 39.026 38.487 0.003 0.000 1.582 92 N HN 0.180 nan 8.380 nan 0.000 0.485 93 L N 0.000 121.220 121.223 -0.005 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 93 L CB 0.000 42.071 42.059 0.020 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502