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 2rgi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSSLEQALAV LVTTFHKYSS QEGDKFKLSK GEMKELLHKE LPSFVGEKVD DATA SEQUENCE EEGLKKLMGS LDENSDQQVD FQEYAVFLAL ITVMSNDFFQ GS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 S N 1.647 117.352 115.700 0.009 0.000 2.554 3 S HA 0.273 4.760 4.470 0.028 0.000 0.226 3 S C 0.721 175.323 174.600 0.003 0.000 0.980 3 S CA 0.147 58.350 58.200 0.005 0.000 0.939 3 S CB -0.001 63.200 63.200 0.001 0.000 0.832 3 S HN 0.973 nan 8.310 nan 0.000 0.486 4 S N 1.155 116.859 115.700 0.007 0.000 2.617 4 S HA 0.464 4.951 4.470 0.028 0.000 0.269 4 S C 0.918 175.524 174.600 0.009 0.000 1.292 4 S CA -0.807 57.397 58.200 0.006 0.000 1.010 4 S CB 0.909 64.114 63.200 0.007 0.000 0.944 4 S HN 0.177 nan 8.310 nan 0.000 0.536 5 L N 1.255 122.482 121.223 0.007 0.000 2.046 5 L HA -0.015 4.342 4.340 0.028 0.000 0.208 5 L C 2.614 179.497 176.870 0.023 0.000 1.077 5 L CA 2.227 57.074 54.840 0.012 0.000 0.747 5 L CB -1.113 40.951 42.059 0.009 0.000 0.896 5 L HN 1.039 nan 8.230 nan 0.000 0.432 6 E N -0.888 119.324 120.200 0.019 0.000 2.070 6 E HA -0.309 4.058 4.350 0.028 0.000 0.197 6 E C 2.056 178.674 176.600 0.030 0.000 1.004 6 E CA 1.820 58.233 56.400 0.023 0.000 0.805 6 E CB -0.145 29.564 29.700 0.015 0.000 0.744 6 E HN 0.700 nan 8.360 nan 0.000 0.451 7 Q N -0.306 119.510 119.800 0.027 0.000 2.119 7 Q HA -0.082 4.275 4.340 0.028 0.000 0.201 7 Q C 2.153 178.180 176.000 0.045 0.000 0.972 7 Q CA 1.111 56.933 55.803 0.033 0.000 0.847 7 Q CB -0.053 28.701 28.738 0.026 0.000 0.903 7 Q HN 0.347 nan 8.270 nan 0.000 0.433 8 A N 0.886 123.731 122.820 0.042 0.000 1.898 8 A HA -0.140 4.197 4.320 0.028 0.000 0.216 8 A C 2.041 179.673 177.584 0.080 0.000 1.181 8 A CA 1.008 53.075 52.037 0.050 0.000 0.620 8 A CB -0.612 18.407 19.000 0.031 0.000 0.819 8 A HN 0.276 nan 8.150 nan 0.000 0.442 9 L N -0.744 120.528 121.223 0.082 0.000 2.083 9 L HA -0.178 4.179 4.340 0.028 0.000 0.209 9 L C 3.061 180.012 176.870 0.134 0.000 1.083 9 L CA 0.929 55.844 54.840 0.125 0.000 0.752 9 L CB -0.505 41.616 42.059 0.104 0.000 0.899 9 L HN 0.439 nan 8.230 nan 0.000 0.433 10 A N -0.465 122.407 122.820 0.086 0.000 1.933 10 A HA -0.146 4.191 4.320 0.028 0.000 0.218 10 A C 2.321 179.970 177.584 0.109 0.000 1.175 10 A CA 1.728 53.808 52.037 0.072 0.000 0.628 10 A CB -0.688 18.341 19.000 0.047 0.000 0.814 10 A HN 0.213 nan 8.150 nan 0.000 0.444 11 V N -0.632 119.356 119.914 0.122 0.000 2.453 11 V HA -0.170 3.967 4.120 0.028 0.000 0.247 11 V C 2.450 178.681 176.094 0.228 0.000 1.048 11 V CA 1.588 63.976 62.300 0.146 0.000 1.049 11 V CB -0.623 31.268 31.823 0.113 0.000 0.672 11 V HN 0.481 nan 8.190 nan 0.000 0.457 12 L N -0.372 121.011 121.223 0.267 0.000 2.042 12 L HA -0.160 4.197 4.340 0.028 0.000 0.210 12 L C 2.374 179.617 176.870 0.622 0.000 1.076 12 L CA 1.735 56.843 54.840 0.446 0.000 0.749 12 L CB -0.734 41.576 42.059 0.418 0.000 0.893 12 L HN 0.145 nan 8.230 nan 0.000 0.432 13 V N -0.865 119.294 119.914 0.409 0.000 2.307 13 V HA -0.274 3.863 4.120 0.028 0.000 0.245 13 V C 2.600 178.855 176.094 0.268 0.000 1.045 13 V CA 2.081 64.516 62.300 0.225 0.000 1.024 13 V CB -1.168 30.615 31.823 -0.066 0.000 0.651 13 V HN 0.704 nan 8.190 nan 0.000 0.449 14 T N -2.720 111.960 114.554 0.210 0.000 2.833 14 T HA -0.205 4.162 4.350 0.028 0.000 0.269 14 T C 1.742 176.584 174.700 0.237 0.000 1.054 14 T CA 2.040 64.259 62.100 0.197 0.000 1.135 14 T CB -0.660 68.289 68.868 0.136 0.000 0.869 14 T HN 0.446 nan 8.240 nan 0.000 0.466 15 T N 1.146 115.874 114.554 0.291 0.000 2.857 15 T HA 0.129 4.496 4.350 0.028 0.000 0.266 15 T C 1.272 176.169 174.700 0.328 0.000 1.048 15 T CA 0.818 63.111 62.100 0.322 0.000 1.139 15 T CB -0.538 68.540 68.868 0.351 0.000 0.874 15 T HN 0.417 nan 8.240 nan 0.000 0.455 16 F N 1.820 121.830 119.950 0.099 0.000 2.069 16 F HA -0.219 4.325 4.527 0.030 0.000 0.298 16 F C 2.446 178.258 175.800 0.020 0.000 1.113 16 F CA 1.822 59.698 58.000 -0.207 0.000 1.214 16 F CB -0.430 38.375 39.000 -0.324 0.000 0.978 16 F HN 0.290 nan 8.300 nan 0.000 0.474 17 H N 0.574 119.665 119.070 0.036 0.000 2.428 17 H HA -0.151 4.422 4.556 0.028 0.000 0.296 17 H C 2.373 177.614 175.328 -0.144 0.000 1.062 17 H CA 1.466 57.452 56.048 -0.103 0.000 1.350 17 H CB -0.171 29.589 29.762 -0.003 0.000 1.403 17 H HN 0.358 nan 8.280 nan 0.000 0.533 18 K N 0.029 120.360 120.400 -0.116 0.000 2.089 18 K HA -0.234 4.103 4.320 0.028 0.000 0.210 18 K C 1.364 177.674 176.600 -0.482 0.000 1.048 18 K CA 2.042 58.169 56.287 -0.268 0.000 0.926 18 K CB -0.114 32.295 32.500 -0.151 0.000 0.714 18 K HN 0.302 nan 8.250 nan 0.000 0.448 19 Y N -0.111 120.016 120.300 -0.288 0.000 2.396 19 Y HA -0.014 4.553 4.550 0.029 0.000 0.292 19 Y C 2.762 178.434 175.900 -0.381 0.000 1.128 19 Y CA 0.927 58.855 58.100 -0.286 0.000 1.194 19 Y CB -0.083 38.239 38.460 -0.231 0.000 1.124 19 Y HN 0.216 nan 8.280 nan 0.000 0.543 20 S N -0.375 115.061 115.700 -0.441 0.000 2.419 20 S HA -0.185 4.302 4.470 0.028 0.000 0.233 20 S C 2.006 176.398 174.600 -0.346 0.000 1.016 20 S CA 1.166 59.085 58.200 -0.469 0.000 0.974 20 S CB -0.948 61.802 63.200 -0.750 0.000 0.786 20 S HN 0.450 nan 8.310 nan 0.000 0.492 21 S N 1.021 116.419 115.700 -0.504 0.000 2.474 21 S HA -0.030 4.458 4.470 0.028 0.000 0.235 21 S C 1.804 176.232 174.600 -0.287 0.000 0.997 21 S CA 0.426 58.335 58.200 -0.485 0.000 0.949 21 S CB -0.444 62.224 63.200 -0.885 0.000 0.766 21 S HN 0.436 nan 8.310 nan 0.000 0.517 22 Q N 1.427 121.075 119.800 -0.253 0.000 2.245 22 Q HA 0.164 4.521 4.340 0.028 0.000 0.201 22 Q C 0.510 176.440 176.000 -0.116 0.000 0.955 22 Q CA 0.924 56.620 55.803 -0.178 0.000 0.870 22 Q CB -0.101 28.536 28.738 -0.169 0.000 0.945 22 Q HN 0.894 nan 8.270 nan 0.000 0.461 23 E N -1.559 118.579 120.200 -0.103 0.000 2.413 23 E HA 0.526 4.893 4.350 0.028 0.000 0.277 23 E C 0.265 176.833 176.600 -0.053 0.000 0.958 23 E CA -0.404 55.957 56.400 -0.065 0.000 0.779 23 E CB 1.428 31.102 29.700 -0.044 0.000 1.278 23 E HN 0.054 nan 8.360 nan 0.000 0.456 24 G N 2.003 110.786 108.800 -0.029 0.000 2.614 24 G HA2 -0.332 3.645 3.960 0.028 0.000 0.303 24 G HA3 -0.332 3.645 3.960 0.028 0.000 0.303 24 G C -0.206 174.691 174.900 -0.005 0.000 1.270 24 G CA 0.710 45.805 45.100 -0.008 0.000 0.988 24 G HN 0.739 nan 8.290 nan 0.000 0.551 25 D N 1.475 121.890 120.400 0.025 0.000 2.383 25 D HA 0.198 4.855 4.640 0.028 0.000 0.252 25 D C 1.817 178.119 176.300 0.004 0.000 1.166 25 D CA 0.375 54.408 54.000 0.056 0.000 0.879 25 D CB 0.859 41.735 40.800 0.126 0.000 1.164 25 D HN 0.643 nan 8.370 nan 0.000 0.462 26 K N 3.186 123.530 120.400 -0.093 0.000 2.515 26 K HA -0.087 4.250 4.320 0.028 0.000 0.196 26 K C 0.892 177.339 176.600 -0.254 0.000 1.038 26 K CA 0.871 57.032 56.287 -0.210 0.000 0.967 26 K CB -0.171 32.175 32.500 -0.256 0.000 0.780 26 K HN 0.329 nan 8.250 nan 0.000 0.483 27 F N 1.286 121.354 119.950 0.197 0.000 2.693 27 F HA 0.264 4.807 4.527 0.028 0.000 0.303 27 F C 0.358 176.383 175.800 0.376 0.000 1.097 27 F CA -0.425 57.759 58.000 0.307 0.000 1.330 27 F CB 0.465 39.576 39.000 0.185 0.000 1.067 27 F HN -0.176 nan 8.300 nan 0.000 0.565 28 K N 1.326 121.922 120.400 0.327 0.000 2.443 28 K HA 0.686 5.023 4.320 0.028 0.000 0.251 28 K C -0.903 175.728 176.600 0.053 0.000 0.972 28 K CA -0.717 55.732 56.287 0.271 0.000 0.833 28 K CB 2.997 35.612 32.500 0.193 0.000 1.317 28 K HN 0.082 nan 8.250 nan 0.000 0.441 29 L N -1.864 119.395 121.223 0.060 0.000 2.409 29 L HA 0.613 4.970 4.340 0.028 0.000 0.262 29 L C 0.098 176.991 176.870 0.038 0.000 0.992 29 L CA -0.755 54.063 54.840 -0.035 0.000 0.817 29 L CB 2.183 44.135 42.059 -0.179 0.000 1.350 29 L HN 0.676 nan 8.230 nan 0.000 0.411 30 S N 1.167 116.876 115.700 0.015 0.000 2.614 30 S HA 0.308 4.795 4.470 0.028 0.000 0.265 30 S C 0.667 175.271 174.600 0.007 0.000 1.303 30 S CA -0.434 57.780 58.200 0.024 0.000 1.000 30 S CB 1.321 64.529 63.200 0.013 0.000 0.935 30 S HN 0.875 nan 8.310 nan 0.000 0.551 31 K N 1.076 121.478 120.400 0.003 0.000 2.211 31 K HA -0.017 4.320 4.320 0.028 0.000 0.203 31 K C 2.198 178.755 176.600 -0.072 0.000 1.050 31 K CA 1.092 57.349 56.287 -0.049 0.000 0.945 31 K CB -0.762 31.712 32.500 -0.043 0.000 0.732 31 K HN 0.830 nan 8.250 nan 0.000 0.451 32 G N 1.346 110.125 108.800 -0.035 0.000 2.408 32 G HA2 -0.238 3.739 3.960 0.028 0.000 0.217 32 G HA3 -0.238 3.739 3.960 0.028 0.000 0.217 32 G C 1.162 176.046 174.900 -0.027 0.000 1.150 32 G CA 0.529 45.613 45.100 -0.026 0.000 0.776 32 G HN 0.303 nan 8.290 nan 0.000 0.542 33 E N -0.535 119.652 120.200 -0.021 0.000 2.152 33 E HA -0.043 4.324 4.350 0.028 0.000 0.192 33 E C 2.265 178.808 176.600 -0.096 0.000 0.983 33 E CA 0.790 57.184 56.400 -0.011 0.000 0.818 33 E CB -0.148 29.564 29.700 0.020 0.000 0.758 33 E HN 0.432 nan 8.360 nan 0.000 0.467 34 M N 1.478 121.012 119.600 -0.109 0.000 2.108 34 M HA -0.224 4.273 4.480 0.028 0.000 0.261 34 M C 2.077 178.243 176.300 -0.224 0.000 1.066 34 M CA 1.713 56.919 55.300 -0.157 0.000 1.107 34 M CB 0.044 32.557 32.600 -0.145 0.000 1.356 34 M HN -0.169 nan 8.290 nan 0.000 0.406 35 K N -0.231 120.050 120.400 -0.200 0.000 2.057 35 K HA -0.255 4.082 4.320 0.028 0.000 0.207 35 K C 2.071 178.546 176.600 -0.209 0.000 1.049 35 K CA 1.989 58.134 56.287 -0.237 0.000 0.931 35 K CB -0.333 32.089 32.500 -0.130 0.000 0.714 35 K HN 0.624 nan 8.250 nan 0.000 0.440 36 E N 0.851 121.009 120.200 -0.070 0.000 2.058 36 E HA -0.238 4.129 4.350 0.028 0.000 0.194 36 E C 2.146 178.682 176.600 -0.107 0.000 0.997 36 E CA 1.232 57.648 56.400 0.027 0.000 0.801 36 E CB -0.180 29.567 29.700 0.078 0.000 0.746 36 E HN 0.418 nan 8.360 nan 0.000 0.450 37 L N 0.650 121.633 121.223 -0.400 0.000 2.042 37 L HA -0.192 4.165 4.340 0.028 0.000 0.210 37 L C 2.393 179.078 176.870 -0.309 0.000 1.076 37 L CA 1.130 55.520 54.840 -0.750 0.000 0.749 37 L CB -0.147 41.313 42.059 -0.999 0.000 0.893 37 L HN 0.249 nan 8.230 nan 0.000 0.432 38 L N -0.909 120.155 121.223 -0.265 0.000 2.056 38 L HA -0.248 4.109 4.340 0.028 0.000 0.207 38 L C 2.434 179.222 176.870 -0.137 0.000 1.078 38 L CA 1.578 56.289 54.840 -0.214 0.000 0.749 38 L CB -0.835 41.045 42.059 -0.299 0.000 0.901 38 L HN 0.357 nan 8.230 nan 0.000 0.433 39 H N -0.290 118.755 119.070 -0.041 0.000 2.353 39 H HA -0.136 4.438 4.556 0.029 0.000 0.300 39 H C 2.263 177.603 175.328 0.019 0.000 1.090 39 H CA 1.374 57.419 56.048 -0.005 0.000 1.327 39 H CB 0.149 29.907 29.762 -0.006 0.000 1.383 39 H HN 0.217 nan 8.280 nan 0.000 0.508 40 K N 0.095 120.581 120.400 0.145 0.000 2.076 40 K HA -0.067 4.270 4.320 0.028 0.000 0.204 40 K C 1.617 178.289 176.600 0.119 0.000 1.051 40 K CA 1.043 57.413 56.287 0.138 0.000 0.949 40 K CB 0.335 32.951 32.500 0.193 0.000 0.726 40 K HN 0.255 nan 8.250 nan 0.000 0.443 41 E N 0.166 120.416 120.200 0.084 0.000 2.452 41 E HA 0.071 4.438 4.350 0.028 0.000 0.197 41 E C 0.468 177.114 176.600 0.078 0.000 1.022 41 E CA 0.435 56.891 56.400 0.092 0.000 0.890 41 E CB 0.604 30.356 29.700 0.088 0.000 0.918 41 E HN 0.229 nan 8.360 nan 0.000 0.496 42 L N 2.363 123.628 121.223 0.071 0.000 2.960 42 L HA 0.203 4.560 4.340 0.028 0.000 0.274 42 L C -1.644 175.311 176.870 0.142 0.000 1.327 42 L CA -1.059 53.844 54.840 0.105 0.000 0.860 42 L CB 0.994 43.096 42.059 0.070 0.000 1.239 42 L HN -0.140 nan 8.230 nan 0.000 0.551 43 P HA -0.104 nan 4.420 nan 0.000 0.218 43 P C 1.314 178.679 177.300 0.109 0.000 1.149 43 P CA 1.180 64.349 63.100 0.116 0.000 0.817 43 P CB 0.555 32.312 31.700 0.094 0.000 0.785 44 S N -1.289 114.490 115.700 0.133 0.000 2.421 44 S HA 0.081 4.568 4.470 0.028 0.000 0.224 44 S C 1.564 176.157 174.600 -0.011 0.000 1.035 44 S CA 0.560 58.792 58.200 0.055 0.000 0.953 44 S CB -0.749 62.479 63.200 0.046 0.000 0.810 44 S HN 0.036 nan 8.310 nan 0.000 0.497 45 F N 1.400 121.369 119.950 0.032 0.000 2.456 45 F HA 0.186 4.730 4.527 0.028 0.000 0.298 45 F C 0.714 176.527 175.800 0.022 0.000 1.104 45 F CA 0.303 58.320 58.000 0.029 0.000 1.435 45 F CB 0.187 39.204 39.000 0.027 0.000 1.078 45 F HN -0.057 nan 8.300 nan 0.000 0.546 46 V N -1.563 118.457 119.914 0.176 0.000 3.102 46 V HA 0.609 4.746 4.120 0.028 0.000 0.312 46 V C 0.770 176.938 176.094 0.124 0.000 1.135 46 V CA -1.131 61.236 62.300 0.113 0.000 1.022 46 V CB 1.050 32.909 31.823 0.060 0.000 1.056 46 V HN 0.109 nan 8.190 nan 0.000 0.436 47 G N 0.644 109.533 108.800 0.149 0.000 2.413 47 G HA2 0.254 4.231 3.960 0.028 0.000 0.300 47 G HA3 0.254 4.231 3.960 0.028 0.000 0.300 47 G C 0.660 175.719 174.900 0.266 0.000 1.370 47 G CA 0.843 46.049 45.100 0.176 0.000 1.110 47 G HN 0.914 nan 8.290 nan 0.000 0.596 48 E N -0.924 119.325 120.200 0.083 0.000 3.681 48 E HA -0.320 4.047 4.350 0.028 0.000 0.444 48 E C 0.720 177.305 176.600 -0.025 0.000 1.570 48 E CA 2.238 58.581 56.400 -0.094 0.000 1.415 48 E CB -0.855 28.816 29.700 -0.048 0.000 1.310 48 E HN 0.516 nan 8.360 nan 0.000 0.346 49 K N 1.062 121.476 120.400 0.024 0.000 2.375 49 K HA 0.560 4.897 4.320 0.028 0.000 0.249 49 K C -1.362 175.266 176.600 0.047 0.000 0.942 49 K CA -0.653 55.656 56.287 0.035 0.000 0.806 49 K CB 2.377 34.882 32.500 0.007 0.000 1.227 49 K HN 0.135 nan 8.250 nan 0.000 0.430 50 V N 4.119 124.062 119.914 0.048 0.000 2.495 50 V HA 0.276 4.413 4.120 0.028 0.000 0.298 50 V C -0.028 176.081 176.094 0.025 0.000 1.031 50 V CA -0.554 61.771 62.300 0.041 0.000 0.871 50 V CB 1.752 33.602 31.823 0.047 0.000 0.988 50 V HN 0.892 nan 8.190 nan 0.000 0.432 51 D N 1.656 122.067 120.400 0.018 0.000 2.271 51 D HA 0.042 4.700 4.640 0.028 0.000 0.206 51 D C 0.560 176.868 176.300 0.012 0.000 0.967 51 D CA 0.492 54.498 54.000 0.011 0.000 0.867 51 D CB 0.745 41.548 40.800 0.005 0.000 0.960 51 D HN 0.632 nan 8.370 nan 0.000 0.509 52 E N 1.291 121.501 120.200 0.017 0.000 2.313 52 E HA 0.041 4.408 4.350 0.028 0.000 0.276 52 E C 0.689 177.298 176.600 0.015 0.000 1.031 52 E CA -0.143 56.267 56.400 0.017 0.000 0.857 52 E CB 1.940 31.654 29.700 0.023 0.000 1.040 52 E HN 0.000 nan 8.360 nan 0.000 0.408 53 E N 2.945 123.152 120.200 0.012 0.000 2.049 53 E HA -0.202 4.166 4.350 0.028 0.000 0.198 53 E C 1.903 178.510 176.600 0.010 0.000 1.007 53 E CA 2.084 58.489 56.400 0.010 0.000 0.809 53 E CB -0.379 29.326 29.700 0.008 0.000 0.749 53 E HN 0.737 nan 8.360 nan 0.000 0.450 54 G N 0.226 109.032 108.800 0.010 0.000 2.422 54 G HA2 -0.227 3.750 3.960 0.028 0.000 0.218 54 G HA3 -0.227 3.750 3.960 0.028 0.000 0.218 54 G C 1.591 176.498 174.900 0.011 0.000 1.146 54 G CA 0.947 46.052 45.100 0.009 0.000 0.769 54 G HN 0.264 nan 8.290 nan 0.000 0.547 55 L N -0.325 120.906 121.223 0.013 0.000 2.056 55 L HA 0.009 4.366 4.340 0.028 0.000 0.207 55 L C 2.931 179.804 176.870 0.007 0.000 1.078 55 L CA 1.169 56.015 54.840 0.010 0.000 0.749 55 L CB -0.279 41.792 42.059 0.020 0.000 0.901 55 L HN 0.126 nan 8.230 nan 0.000 0.433 56 K N 0.669 121.076 120.400 0.013 0.000 2.044 56 K HA -0.253 4.084 4.320 0.028 0.000 0.210 56 K C 2.093 178.698 176.600 0.009 0.000 1.049 56 K CA 2.181 58.476 56.287 0.014 0.000 0.927 56 K CB -0.128 32.381 32.500 0.014 0.000 0.713 56 K HN 0.358 nan 8.250 nan 0.000 0.443 57 K N 0.553 120.958 120.400 0.009 0.000 2.057 57 K HA -0.150 4.187 4.320 0.028 0.000 0.207 57 K C 2.050 178.655 176.600 0.007 0.000 1.049 57 K CA 1.324 57.617 56.287 0.010 0.000 0.931 57 K CB -0.424 32.084 32.500 0.013 0.000 0.714 57 K HN -0.028 nan 8.250 nan 0.000 0.440 58 L N 1.188 122.415 121.223 0.007 0.000 2.042 58 L HA -0.075 4.282 4.340 0.028 0.000 0.210 58 L C 2.238 179.076 176.870 -0.052 0.000 1.076 58 L CA 1.785 56.625 54.840 0.001 0.000 0.749 58 L CB -0.483 41.584 42.059 0.012 0.000 0.893 58 L HN 0.318 nan 8.230 nan 0.000 0.432 59 M N -1.041 118.528 119.600 -0.051 0.000 2.200 59 M HA 0.003 4.500 4.480 0.028 0.000 0.265 59 M C 2.275 178.552 176.300 -0.037 0.000 1.066 59 M CA 1.373 56.632 55.300 -0.070 0.000 1.127 59 M CB -2.004 30.572 32.600 -0.040 0.000 1.379 59 M HN 0.392 nan 8.290 nan 0.000 0.420 60 G N 0.492 109.285 108.800 -0.012 0.000 2.422 60 G HA2 -0.202 3.775 3.960 0.028 0.000 0.218 60 G HA3 -0.202 3.775 3.960 0.028 0.000 0.218 60 G C 1.740 176.635 174.900 -0.008 0.000 1.146 60 G CA 1.463 46.562 45.100 -0.002 0.000 0.769 60 G HN 0.581 nan 8.290 nan 0.000 0.547 61 S N 0.624 116.317 115.700 -0.012 0.000 2.368 61 S HA 0.020 4.507 4.470 0.028 0.000 0.224 61 S C 2.356 176.942 174.600 -0.023 0.000 1.029 61 S CA 0.957 59.155 58.200 -0.003 0.000 0.988 61 S CB -0.446 62.765 63.200 0.020 0.000 0.838 61 S HN 0.282 nan 8.310 nan 0.000 0.462 62 L N 1.448 122.628 121.223 -0.072 0.000 2.042 62 L HA -0.153 4.204 4.340 0.028 0.000 0.210 62 L C 2.685 179.522 176.870 -0.055 0.000 1.076 62 L CA 1.745 56.520 54.840 -0.108 0.000 0.749 62 L CB -0.797 41.145 42.059 -0.195 0.000 0.893 62 L HN 0.302 nan 8.230 nan 0.000 0.432 63 D N -0.003 120.377 120.400 -0.034 0.000 2.084 63 D HA -0.176 4.481 4.640 0.028 0.000 0.194 63 D C 2.157 178.454 176.300 -0.004 0.000 0.990 63 D CA 1.124 55.117 54.000 -0.011 0.000 0.826 63 D CB -0.010 40.792 40.800 0.002 0.000 0.971 63 D HN 0.339 nan 8.370 nan 0.000 0.453 64 E N 0.155 120.355 120.200 -0.001 0.000 2.160 64 E HA -0.114 4.253 4.350 0.028 0.000 0.195 64 E C 0.704 177.309 176.600 0.008 0.000 0.991 64 E CA 0.667 57.070 56.400 0.005 0.000 0.810 64 E CB 0.024 29.729 29.700 0.009 0.000 0.742 64 E HN 0.248 nan 8.360 nan 0.000 0.466 65 N N 0.248 118.952 118.700 0.007 0.000 2.328 65 N HA 0.014 4.771 4.740 0.028 0.000 0.247 65 N C 0.988 176.505 175.510 0.011 0.000 1.165 65 N CA 0.126 53.185 53.050 0.016 0.000 0.873 65 N CB 0.940 39.445 38.487 0.029 0.000 1.125 65 N HN 0.030 nan 8.380 nan 0.000 0.513 66 S N 0.512 116.213 115.700 0.002 0.000 2.465 66 S HA -0.156 4.331 4.470 0.028 0.000 0.241 66 S C 1.229 175.833 174.600 0.007 0.000 1.000 66 S CA 1.087 59.286 58.200 -0.003 0.000 0.964 66 S CB -0.091 63.107 63.200 -0.003 0.000 0.763 66 S HN 0.297 nan 8.310 nan 0.000 0.512 67 D N 0.279 120.688 120.400 0.015 0.000 2.350 67 D HA 0.028 4.685 4.640 0.028 0.000 0.213 67 D C 0.419 176.737 176.300 0.031 0.000 1.031 67 D CA -0.014 53.998 54.000 0.020 0.000 0.861 67 D CB -0.602 40.209 40.800 0.018 0.000 0.926 67 D HN 0.485 nan 8.370 nan 0.000 0.520 68 Q N 0.570 120.393 119.800 0.037 0.000 2.352 68 Q HA 0.179 4.536 4.340 0.028 0.000 0.260 68 Q C 0.014 176.055 176.000 0.069 0.000 0.976 68 Q CA 0.054 55.890 55.803 0.055 0.000 0.881 68 Q CB 0.889 29.665 28.738 0.064 0.000 1.235 68 Q HN 0.112 nan 8.270 nan 0.000 0.419 69 Q N 1.354 121.204 119.800 0.083 0.000 2.245 69 Q HA 0.515 4.872 4.340 0.028 0.000 0.256 69 Q C -0.677 175.410 176.000 0.145 0.000 0.942 69 Q CA -0.487 55.378 55.803 0.103 0.000 0.896 69 Q CB 2.014 30.809 28.738 0.096 0.000 1.272 69 Q HN 0.558 nan 8.270 nan 0.000 0.442 70 V N -1.133 118.897 119.914 0.192 0.000 2.914 70 V HA 0.640 4.777 4.120 0.028 0.000 0.314 70 V C -0.567 175.724 176.094 0.328 0.000 1.084 70 V CA -1.074 61.378 62.300 0.252 0.000 0.963 70 V CB 2.075 34.094 31.823 0.327 0.000 1.025 70 V HN 0.787 nan 8.190 nan 0.000 0.432 71 D N 2.109 122.681 120.400 0.286 0.000 2.529 71 D HA 0.269 4.926 4.640 0.028 0.000 0.273 71 D C 0.819 177.217 176.300 0.163 0.000 1.197 71 D CA -0.811 53.372 54.000 0.305 0.000 1.070 71 D CB 0.743 41.660 40.800 0.196 0.000 1.134 71 D HN 0.471 nan 8.370 nan 0.000 0.590 72 F N 0.071 119.798 119.950 -0.372 0.000 2.126 72 F HA -0.175 4.369 4.527 0.028 0.000 0.299 72 F C 2.265 178.001 175.800 -0.106 0.000 1.096 72 F CA 1.783 59.360 58.000 -0.704 0.000 1.255 72 F CB -0.143 38.376 39.000 -0.802 0.000 0.997 72 F HN 0.311 nan 8.300 nan 0.000 0.479 73 Q N -0.006 119.752 119.800 -0.070 0.000 2.084 73 Q HA -0.230 4.127 4.340 0.028 0.000 0.202 73 Q C 2.129 178.041 176.000 -0.146 0.000 0.978 73 Q CA 2.047 57.779 55.803 -0.118 0.000 0.844 73 Q CB -0.348 28.386 28.738 -0.007 0.000 0.898 73 Q HN 0.584 nan 8.270 nan 0.000 0.426 74 E N -0.087 120.085 120.200 -0.048 0.000 2.106 74 E HA -0.210 4.157 4.350 0.028 0.000 0.192 74 E C 1.767 178.399 176.600 0.053 0.000 0.984 74 E CA 1.141 57.515 56.400 -0.044 0.000 0.806 74 E CB -0.179 29.557 29.700 0.060 0.000 0.750 74 E HN 0.439 nan 8.360 nan 0.000 0.458 75 Y N 1.186 121.488 120.300 0.004 0.000 2.200 75 Y HA -0.176 4.392 4.550 0.030 0.000 0.290 75 Y C 2.229 178.077 175.900 -0.087 0.000 1.137 75 Y CA 1.360 59.517 58.100 0.095 0.000 1.163 75 Y CB -0.372 38.195 38.460 0.178 0.000 0.988 75 Y HN -0.030 nan 8.280 nan 0.000 0.518 76 A N 0.423 122.957 122.820 -0.477 0.000 1.883 76 A HA -0.191 4.146 4.320 0.028 0.000 0.217 76 A C 2.349 179.725 177.584 -0.347 0.000 1.186 76 A CA 2.277 53.970 52.037 -0.573 0.000 0.624 76 A CB -1.458 17.172 19.000 -0.616 0.000 0.822 76 A HN 0.410 nan 8.150 nan 0.000 0.444 77 V N -1.175 118.573 119.914 -0.276 0.000 2.255 77 V HA -0.297 3.840 4.120 0.028 0.000 0.247 77 V C 2.321 178.278 176.094 -0.228 0.000 1.051 77 V CA 2.307 64.452 62.300 -0.258 0.000 1.018 77 V CB -0.936 30.700 31.823 -0.312 0.000 0.641 77 V HN 0.625 nan 8.190 nan 0.000 0.445 78 F N -0.499 119.343 119.950 -0.179 0.000 2.091 78 F HA -0.254 4.291 4.527 0.029 0.000 0.299 78 F C 2.234 177.907 175.800 -0.212 0.000 1.103 78 F CA 1.639 59.541 58.000 -0.164 0.000 1.228 78 F CB -0.314 38.609 39.000 -0.128 0.000 0.984 78 F HN 0.092 nan 8.300 nan 0.000 0.477 79 L N -0.683 120.471 121.223 -0.115 0.000 2.083 79 L HA -0.224 4.133 4.340 0.028 0.000 0.209 79 L C 2.713 179.488 176.870 -0.158 0.000 1.083 79 L CA 0.966 55.686 54.840 -0.200 0.000 0.752 79 L CB -0.953 40.882 42.059 -0.372 0.000 0.899 79 L HN 0.147 nan 8.230 nan 0.000 0.433 80 A N 0.039 122.759 122.820 -0.166 0.000 1.902 80 A HA -0.220 4.117 4.320 0.028 0.000 0.217 80 A C 2.198 179.684 177.584 -0.164 0.000 1.181 80 A CA 1.567 53.510 52.037 -0.156 0.000 0.623 80 A CB -0.628 18.279 19.000 -0.154 0.000 0.818 80 A HN 0.318 nan 8.150 nan 0.000 0.443 81 L N 0.042 121.189 121.223 -0.127 0.000 2.046 81 L HA -0.093 4.264 4.340 0.028 0.000 0.208 81 L C 2.193 179.011 176.870 -0.086 0.000 1.077 81 L CA 1.676 56.450 54.840 -0.110 0.000 0.747 81 L CB -0.460 41.569 42.059 -0.049 0.000 0.896 81 L HN 0.435 nan 8.230 nan 0.000 0.432 82 I N -0.983 119.558 120.570 -0.048 0.000 2.264 82 I HA -0.316 3.871 4.170 0.028 0.000 0.248 82 I C 2.133 178.233 176.117 -0.028 0.000 1.111 82 I CA 1.699 62.982 61.300 -0.029 0.000 1.382 82 I CB -0.632 37.347 38.000 -0.034 0.000 1.060 82 I HN 0.294 nan 8.210 nan 0.000 0.418 83 T N 0.190 114.697 114.554 -0.078 0.000 2.821 83 T HA -0.102 4.265 4.350 0.028 0.000 0.267 83 T C 1.963 176.621 174.700 -0.070 0.000 1.046 83 T CA 1.109 63.179 62.100 -0.050 0.000 1.139 83 T CB -0.198 68.629 68.868 -0.069 0.000 0.871 83 T HN 0.119 nan 8.240 nan 0.000 0.454 84 V N 1.368 121.085 119.914 -0.328 0.000 2.548 84 V HA -0.065 4.072 4.120 0.028 0.000 0.249 84 V C 2.338 178.328 176.094 -0.173 0.000 1.055 84 V CA 1.394 63.313 62.300 -0.635 0.000 1.065 84 V CB -0.558 30.844 31.823 -0.701 0.000 0.681 84 V HN 0.503 nan 8.190 nan 0.000 0.462 85 M N 0.256 119.813 119.600 -0.073 0.000 2.349 85 M HA -0.072 4.426 4.480 0.028 0.000 0.266 85 M C 2.013 178.366 176.300 0.089 0.000 1.076 85 M CA 1.762 57.069 55.300 0.010 0.000 1.126 85 M CB -0.156 32.446 32.600 0.005 0.000 1.392 85 M HN 0.546 nan 8.290 nan 0.000 0.440 86 S N -1.837 113.957 115.700 0.157 0.000 2.554 86 S HA 0.139 4.626 4.470 0.028 0.000 0.227 86 S C 0.654 175.468 174.600 0.356 0.000 1.050 86 S CA -0.589 57.760 58.200 0.248 0.000 0.927 86 S CB -0.131 63.279 63.200 0.349 0.000 0.859 86 S HN 0.345 nan 8.310 nan 0.000 0.494 87 N N 2.070 121.027 118.700 0.428 0.000 2.488 87 N HA 0.105 4.862 4.740 0.028 0.000 0.274 87 N C -0.301 175.428 175.510 0.366 0.000 1.111 87 N CA 0.056 53.407 53.050 0.501 0.000 0.974 87 N CB 1.088 39.892 38.487 0.529 0.000 1.089 87 N HN 0.046 nan 8.380 nan 0.000 0.465 88 D N 2.506 123.064 120.400 0.263 0.000 2.203 88 D HA -0.213 4.444 4.640 0.028 0.000 0.199 88 D C 1.404 177.778 176.300 0.123 0.000 0.997 88 D CA 1.009 55.102 54.000 0.155 0.000 0.863 88 D CB -0.161 40.708 40.800 0.115 0.000 0.928 88 D HN 0.594 nan 8.370 nan 0.000 0.458 89 F N 0.584 120.501 119.950 -0.056 0.000 2.095 89 F HA -0.211 4.317 4.527 0.002 0.000 0.298 89 F C 1.877 177.494 175.800 -0.306 0.000 1.104 89 F CA 1.386 59.224 58.000 -0.270 0.000 1.232 89 F CB -0.577 38.101 39.000 -0.537 0.000 0.987 89 F HN -0.115 nan 8.300 nan 0.000 0.475 90 F N -0.606 119.274 119.950 -0.117 0.000 2.512 90 F HA -0.000 4.541 4.527 0.024 0.000 0.296 90 F C 2.336 178.055 175.800 -0.136 0.000 1.110 90 F CA 0.504 58.368 58.000 -0.227 0.000 1.446 90 F CB -0.361 38.610 39.000 -0.048 0.000 1.092 90 F HN -0.024 nan 8.300 nan 0.000 0.554 91 Q N -0.365 119.500 119.800 0.107 0.000 2.373 91 Q HA 0.165 4.522 4.340 0.028 0.000 0.210 91 Q C 2.242 178.254 176.000 0.021 0.000 0.913 91 Q CA 0.882 56.732 55.803 0.078 0.000 0.911 91 Q CB -0.074 28.729 28.738 0.108 0.000 1.040 91 Q HN 0.402 nan 8.270 nan 0.000 0.521 92 G N 1.377 110.175 108.800 -0.003 0.000 3.088 92 G HA2 -0.019 3.958 3.960 0.028 0.000 0.212 92 G HA3 -0.019 3.958 3.960 0.028 0.000 0.212 92 G C 0.747 175.616 174.900 -0.050 0.000 1.173 92 G CA 0.441 45.531 45.100 -0.017 0.000 0.779 92 G HN 0.313 nan 8.290 nan 0.000 0.540 93 S N 0.000 115.647 115.700 -0.089 0.000 2.498 93 S HA 0.000 4.487 4.470 0.028 0.000 0.327 93 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 93 S CB 0.000 63.101 63.200 -0.165 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517