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 2o5a_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNQELLQLAV NAVDDKKAEQ VVALNXKGIS LXXDFFLICH GNSEKQVQAI DATA SEQUENCE AHELKKVAQE QGIEIKRLEG YEQARWVLID LGDVVVHVFH KDERAYYNLE DATA SEQUENCE KLWXXXPTVE LEG 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 0.000 174.664 174.600 0.107 0.000 1.055 2 S CA 0.000 58.229 58.200 0.049 0.000 1.107 2 S CB 0.000 63.254 63.200 0.090 0.000 0.593 3 N N -0.543 118.274 118.700 0.195 0.000 3.387 3 N HA 0.473 5.213 4.740 -0.000 0.000 0.322 3 N C -0.217 175.446 175.510 0.255 0.000 1.588 3 N CA -0.424 52.788 53.050 0.271 0.000 0.778 3 N CB 0.876 39.445 38.487 0.136 0.000 1.883 3 N HN 0.560 nan 8.380 nan 0.000 0.628 4 Q N -0.080 119.800 119.800 0.133 0.000 2.508 4 Q HA -0.091 4.248 4.340 -0.000 0.000 0.214 4 Q C 0.300 176.293 176.000 -0.011 0.000 0.979 4 Q CA 1.036 56.826 55.803 -0.021 0.000 0.911 4 Q CB 0.042 28.755 28.738 -0.041 0.000 0.969 4 Q HN 0.490 nan 8.270 nan 0.000 0.504 5 E N 0.749 120.967 120.200 0.030 0.000 2.072 5 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 5 E C 1.736 178.346 176.600 0.017 0.000 0.985 5 E CA 0.761 57.173 56.400 0.019 0.000 0.801 5 E CB 0.032 29.748 29.700 0.027 0.000 0.750 5 E HN 0.235 nan 8.360 nan 0.000 0.452 6 L N 0.128 121.374 121.223 0.039 0.000 2.095 6 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 6 L C 2.167 179.047 176.870 0.018 0.000 1.080 6 L CA 0.506 55.369 54.840 0.038 0.000 0.759 6 L CB -0.116 41.985 42.059 0.071 0.000 0.914 6 L HN 0.247 nan 8.230 nan 0.000 0.439 7 L N 0.029 121.252 121.223 0.000 0.000 2.012 7 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 7 L C 2.494 179.312 176.870 -0.086 0.000 1.073 7 L CA 1.867 56.654 54.840 -0.088 0.000 0.748 7 L CB -0.631 41.235 42.059 -0.321 0.000 0.891 7 L HN 0.279 nan 8.230 nan 0.000 0.431 8 Q N -1.363 118.392 119.800 -0.076 0.000 2.224 8 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 8 Q C 2.164 178.144 176.000 -0.033 0.000 0.970 8 Q CA 1.307 57.075 55.803 -0.057 0.000 0.865 8 Q CB -0.145 28.566 28.738 -0.045 0.000 0.922 8 Q HN 0.431 nan 8.270 nan 0.000 0.445 9 L N 0.248 121.458 121.223 -0.022 0.000 2.056 9 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 9 L C 2.085 178.948 176.870 -0.012 0.000 1.078 9 L CA 1.919 56.752 54.840 -0.012 0.000 0.749 9 L CB -0.590 41.466 42.059 -0.005 0.000 0.901 9 L HN 0.077 nan 8.230 nan 0.000 0.433 10 A N -1.594 121.220 122.820 -0.011 0.000 1.929 10 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 10 A C 2.221 179.799 177.584 -0.009 0.000 1.176 10 A CA 1.482 53.516 52.037 -0.006 0.000 0.628 10 A CB -0.871 18.132 19.000 0.005 0.000 0.816 10 A HN 0.245 nan 8.150 nan 0.000 0.444 11 V N 1.065 120.966 119.914 -0.022 0.000 2.343 11 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 11 V C 2.188 178.271 176.094 -0.018 0.000 1.051 11 V CA 2.300 64.586 62.300 -0.024 0.000 1.036 11 V CB -1.153 30.645 31.823 -0.043 0.000 0.654 11 V HN 0.633 nan 8.190 nan 0.000 0.451 12 N N 0.255 118.945 118.700 -0.017 0.000 2.080 12 N HA -0.148 4.592 4.740 -0.000 0.000 0.189 12 N C 2.046 177.552 175.510 -0.007 0.000 1.036 12 N CA 1.205 54.247 53.050 -0.013 0.000 0.846 12 N CB -0.321 38.158 38.487 -0.012 0.000 1.015 12 N HN 0.460 nan 8.380 nan 0.000 0.423 13 A N 1.225 124.042 122.820 -0.005 0.000 1.869 13 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 13 A C 2.425 180.012 177.584 0.005 0.000 1.203 13 A CA 1.571 53.609 52.037 0.001 0.000 0.638 13 A CB -1.118 17.881 19.000 -0.001 0.000 0.831 13 A HN 0.148 nan 8.150 nan 0.000 0.450 14 V N 0.077 119.992 119.914 0.003 0.000 2.594 14 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 14 V C 2.069 178.159 176.094 -0.006 0.000 1.069 14 V CA 2.532 64.834 62.300 0.003 0.000 1.082 14 V CB -0.782 31.043 31.823 0.004 0.000 0.680 14 V HN 0.596 nan 8.190 nan 0.000 0.469 15 D N -0.585 119.810 120.400 -0.008 0.000 2.194 15 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 15 D C 1.815 178.110 176.300 -0.008 0.000 0.964 15 D CA 0.673 54.665 54.000 -0.013 0.000 0.846 15 D CB -0.085 40.706 40.800 -0.014 0.000 0.962 15 D HN 0.376 nan 8.370 nan 0.000 0.490 16 D N 0.037 120.436 120.400 -0.001 0.000 2.218 16 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 16 D C 1.401 177.704 176.300 0.006 0.000 0.976 16 D CA 0.788 54.790 54.000 0.003 0.000 0.853 16 D CB 0.106 40.911 40.800 0.008 0.000 0.939 16 D HN 0.147 nan 8.370 nan 0.000 0.481 17 K N 0.567 120.971 120.400 0.007 0.000 2.417 17 K HA 0.057 4.377 4.320 -0.000 0.000 0.196 17 K C 0.243 176.840 176.600 -0.005 0.000 1.023 17 K CA -0.038 56.254 56.287 0.008 0.000 1.122 17 K CB 0.729 33.241 32.500 0.019 0.000 0.850 17 K HN -0.057 nan 8.250 nan 0.000 0.521 18 K N -1.003 119.389 120.400 -0.012 0.000 3.291 18 K HA -0.145 4.175 4.320 -0.000 0.000 0.290 18 K C -0.152 176.421 176.600 -0.046 0.000 1.235 18 K CA 0.825 57.098 56.287 -0.023 0.000 0.848 18 K CB -2.734 29.756 32.500 -0.015 0.000 1.295 18 K HN 0.328 nan 8.250 nan 0.000 0.497 19 A N 1.216 124.005 122.820 -0.053 0.000 2.520 19 A HA 0.219 4.539 4.320 -0.000 0.000 0.245 19 A C 0.487 177.980 177.584 -0.153 0.000 1.072 19 A CA 0.324 52.303 52.037 -0.097 0.000 0.761 19 A CB 0.167 19.128 19.000 -0.066 0.000 1.004 19 A HN 0.269 nan 8.150 nan 0.000 0.499 20 E N 0.940 120.954 120.200 -0.310 0.000 2.250 20 E HA 0.374 4.724 4.350 -0.000 0.000 0.269 20 E C -0.521 175.845 176.600 -0.391 0.000 1.018 20 E CA -0.693 55.496 56.400 -0.352 0.000 0.873 20 E CB 0.653 30.135 29.700 -0.364 0.000 1.134 20 E HN 0.674 nan 8.360 nan 0.000 0.403 21 Q N -0.662 119.044 119.800 -0.157 0.000 2.451 21 Q HA -0.172 4.168 4.340 -0.000 0.000 0.305 21 Q C -0.746 175.255 176.000 0.000 0.000 1.345 21 Q CA -0.076 55.709 55.803 -0.030 0.000 0.854 21 Q CB -1.697 27.095 28.738 0.089 0.000 1.162 21 Q HN 0.257 nan 8.270 nan 0.000 0.440 22 V N 1.151 121.054 119.914 -0.019 0.000 2.485 22 V HA 0.142 4.262 4.120 -0.000 0.000 0.287 22 V C 0.613 176.726 176.094 0.032 0.000 1.022 22 V CA 0.268 62.574 62.300 0.010 0.000 1.067 22 V CB 1.288 33.106 31.823 -0.008 0.000 0.967 22 V HN 0.212 nan 8.190 nan 0.000 0.479 23 V N 4.554 124.506 119.914 0.064 0.000 2.686 23 V HA 0.768 4.887 4.120 -0.000 0.000 0.306 23 V C 0.113 176.257 176.094 0.083 0.000 1.065 23 V CA -0.569 61.771 62.300 0.067 0.000 0.894 23 V CB 1.969 33.841 31.823 0.082 0.000 1.004 23 V HN 0.969 nan 8.190 nan 0.000 0.424 24 A N 5.576 128.429 122.820 0.055 0.000 2.312 24 A HA 0.947 5.266 4.320 -0.000 0.000 0.326 24 A C -0.971 176.680 177.584 0.111 0.000 1.172 24 A CA -0.533 51.541 52.037 0.063 0.000 0.821 24 A CB 0.902 19.872 19.000 -0.049 0.000 1.166 24 A HN 0.789 nan 8.150 nan 0.000 0.493 25 L N 2.788 124.114 121.223 0.171 0.000 2.376 25 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 25 L C 0.220 177.195 176.870 0.175 0.000 0.987 25 L CA -0.832 54.094 54.840 0.144 0.000 0.828 25 L CB 1.580 43.695 42.059 0.095 0.000 1.249 25 L HN 0.800 nan 8.230 nan 0.000 0.409 29 G N 3.606 112.338 108.800 -0.113 0.000 2.201 29 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.212 29 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.212 29 G C 0.337 175.199 174.900 -0.063 0.000 0.994 29 G CA 0.285 45.341 45.100 -0.072 0.000 0.644 29 G HN 0.421 nan 8.290 nan 0.000 0.508 30 I N -0.079 120.435 120.570 -0.093 0.000 3.570 30 I HA 0.336 4.506 4.170 -0.000 0.000 0.270 30 I C 1.290 177.356 176.117 -0.085 0.000 1.162 30 I CA 1.163 62.416 61.300 -0.078 0.000 1.413 30 I CB -0.214 37.725 38.000 -0.103 0.000 1.437 30 I HN 0.263 nan 8.210 nan 0.000 0.457 31 S N 0.376 115.981 115.700 -0.157 0.000 2.726 31 S HA 0.830 5.300 4.470 -0.000 0.000 0.308 31 S C -0.598 173.948 174.600 -0.091 0.000 1.115 31 S CA -0.484 57.641 58.200 -0.125 0.000 0.965 31 S CB 1.625 64.679 63.200 -0.243 0.000 1.145 31 S HN 0.091 nan 8.310 nan 0.000 0.532 36 F N 0.337 120.288 119.950 0.000 0.000 2.565 36 F HA 0.639 5.166 4.527 -0.000 0.000 0.313 36 F C -1.164 174.802 175.800 0.277 0.000 1.091 36 F CA -0.871 57.158 58.000 0.049 0.000 0.915 36 F CB 1.664 40.698 39.000 0.056 0.000 1.208 36 F HN -0.283 nan 8.300 nan 0.000 0.453 37 F N 3.395 123.420 119.950 0.123 0.000 2.499 37 F HA 0.489 5.016 4.527 -0.000 0.000 0.333 37 F C -0.779 175.054 175.800 0.056 0.000 1.138 37 F CA -1.330 56.671 58.000 0.001 0.000 0.945 37 F CB 1.675 40.485 39.000 -0.317 0.000 1.181 37 F HN 0.164 nan 8.300 nan 0.000 0.435 38 L N 5.914 127.280 121.223 0.239 0.000 2.272 38 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 38 L C -0.726 176.272 176.870 0.214 0.000 1.032 38 L CA -0.132 54.810 54.840 0.170 0.000 0.810 38 L CB 0.469 42.590 42.059 0.104 0.000 1.205 38 L HN 0.408 nan 8.230 nan 0.000 0.422 39 I N 4.944 125.641 120.570 0.213 0.000 2.493 39 I HA 0.686 4.856 4.170 -0.000 0.000 0.298 39 I C -0.281 175.965 176.117 0.214 0.000 0.998 39 I CA -0.671 60.803 61.300 0.290 0.000 1.137 39 I CB 1.624 39.821 38.000 0.328 0.000 1.310 39 I HN 0.823 nan 8.210 nan 0.000 0.445 40 C N 2.623 122.061 119.300 0.230 0.000 3.249 40 C HA 0.804 5.264 4.460 -0.000 0.000 0.350 40 C C -1.187 173.821 174.990 0.031 0.000 1.431 40 C CA -0.704 58.362 59.018 0.081 0.000 1.209 40 C CB 1.530 29.276 27.740 0.010 0.000 1.546 40 C HN 1.022 nan 8.230 nan 0.000 0.450 41 H N -0.324 118.692 119.070 -0.089 0.000 3.017 41 H HA 0.841 5.397 4.556 -0.000 0.000 0.346 41 H C -0.490 174.759 175.328 -0.132 0.000 1.286 41 H CA 0.060 55.977 56.048 -0.218 0.000 1.120 41 H CB 1.155 30.582 29.762 -0.558 0.000 1.860 41 H HN 1.550 nan 8.280 nan 0.000 0.542 42 G N -0.225 108.656 108.800 0.136 0.000 2.489 42 G HA2 0.263 4.223 3.960 -0.000 0.000 0.327 42 G HA3 0.263 4.223 3.960 -0.000 0.000 0.327 42 G C -0.354 174.527 174.900 -0.031 0.000 1.189 42 G CA -0.999 44.128 45.100 0.045 0.000 0.962 42 G HN 0.691 nan 8.290 nan 0.000 0.486 43 N N -0.634 118.022 118.700 -0.073 0.000 2.336 43 N HA 0.085 4.824 4.740 -0.000 0.000 0.189 43 N C 0.522 175.860 175.510 -0.286 0.000 1.113 43 N CA 0.528 53.483 53.050 -0.158 0.000 0.858 43 N CB 0.624 39.096 38.487 -0.023 0.000 0.970 43 N HN 0.597 nan 8.380 nan 0.000 0.471 44 S N -1.487 114.040 115.700 -0.289 0.000 2.588 44 S HA 0.337 4.807 4.470 -0.000 0.000 0.269 44 S C 0.339 174.933 174.600 -0.010 0.000 1.157 44 S CA -0.777 57.357 58.200 -0.110 0.000 0.824 44 S CB 1.850 65.046 63.200 -0.006 0.000 1.126 44 S HN -0.086 nan 8.310 nan 0.000 0.464 45 E N 0.568 120.874 120.200 0.177 0.000 2.204 45 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 45 E C 1.659 178.259 176.600 -0.001 0.000 0.989 45 E CA 0.843 57.321 56.400 0.130 0.000 0.824 45 E CB -0.055 29.701 29.700 0.094 0.000 0.756 45 E HN 0.637 nan 8.360 nan 0.000 0.477 46 K N 0.981 121.378 120.400 -0.004 0.000 2.103 46 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 46 K C 2.152 178.732 176.600 -0.034 0.000 1.052 46 K CA 0.931 57.200 56.287 -0.030 0.000 0.945 46 K CB 0.122 32.614 32.500 -0.014 0.000 0.722 46 K HN 0.031 nan 8.250 nan 0.000 0.443 47 Q N 0.414 120.197 119.800 -0.029 0.000 2.123 47 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 47 Q C 1.937 177.920 176.000 -0.028 0.000 0.966 47 Q CA 0.972 56.759 55.803 -0.027 0.000 0.845 47 Q CB 0.287 29.006 28.738 -0.032 0.000 0.907 47 Q HN 0.176 nan 8.270 nan 0.000 0.439 48 V N 1.003 120.894 119.914 -0.039 0.000 2.343 48 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 48 V C 2.127 178.184 176.094 -0.061 0.000 1.051 48 V CA 1.873 64.153 62.300 -0.035 0.000 1.036 48 V CB -0.433 31.382 31.823 -0.013 0.000 0.654 48 V HN 0.401 nan 8.190 nan 0.000 0.451 49 Q N -0.584 119.135 119.800 -0.136 0.000 2.172 49 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 49 Q C 2.399 178.423 176.000 0.040 0.000 0.964 49 Q CA 1.367 57.027 55.803 -0.239 0.000 0.855 49 Q CB -0.305 28.164 28.738 -0.448 0.000 0.918 49 Q HN 0.683 nan 8.270 nan 0.000 0.444 50 A N 0.965 123.801 122.820 0.027 0.000 1.902 50 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 50 A C 1.993 179.645 177.584 0.113 0.000 1.181 50 A CA 1.095 53.175 52.037 0.072 0.000 0.623 50 A CB -0.562 18.453 19.000 0.026 0.000 0.818 50 A HN 0.288 nan 8.150 nan 0.000 0.443 51 I N -0.253 120.360 120.570 0.070 0.000 2.142 51 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 51 I C 2.996 179.173 176.117 0.099 0.000 1.078 51 I CA 1.145 62.483 61.300 0.064 0.000 1.343 51 I CB -0.508 37.511 38.000 0.030 0.000 1.046 51 I HN 0.344 nan 8.210 nan 0.000 0.405 52 A N -0.213 122.686 122.820 0.132 0.000 1.978 52 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 52 A C 2.331 180.045 177.584 0.217 0.000 1.170 52 A CA 1.792 53.938 52.037 0.183 0.000 0.636 52 A CB -1.057 18.108 19.000 0.276 0.000 0.810 52 A HN 0.528 nan 8.150 nan 0.000 0.448 53 H N -0.968 118.221 119.070 0.198 0.000 2.403 53 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 53 H C 2.093 177.451 175.328 0.049 0.000 1.059 53 H CA 1.790 57.912 56.048 0.122 0.000 1.363 53 H CB 0.130 29.988 29.762 0.160 0.000 1.410 53 H HN 0.555 nan 8.280 nan 0.000 0.528 54 E N 0.982 121.265 120.200 0.138 0.000 2.153 54 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 54 E C 2.511 179.108 176.600 -0.005 0.000 0.988 54 E CA 0.587 57.025 56.400 0.063 0.000 0.811 54 E CB -0.460 29.281 29.700 0.068 0.000 0.746 54 E HN 0.459 nan 8.360 nan 0.000 0.466 55 L N 0.095 121.318 121.223 -0.001 0.000 2.056 55 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 55 L C 2.539 179.371 176.870 -0.065 0.000 1.078 55 L CA 1.468 56.295 54.840 -0.021 0.000 0.749 55 L CB -0.270 41.786 42.059 -0.005 0.000 0.901 55 L HN 0.164 nan 8.230 nan 0.000 0.433 56 K N 0.346 120.678 120.400 -0.114 0.000 2.025 56 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 56 K C 2.214 178.698 176.600 -0.194 0.000 1.049 56 K CA 1.586 57.765 56.287 -0.179 0.000 0.933 56 K CB -0.016 32.313 32.500 -0.285 0.000 0.714 56 K HN 0.071 nan 8.250 nan 0.000 0.438 57 K N 0.363 120.619 120.400 -0.241 0.000 2.032 57 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 57 K C 1.885 178.434 176.600 -0.085 0.000 1.048 57 K CA 1.626 57.812 56.287 -0.169 0.000 0.927 57 K CB -0.049 32.382 32.500 -0.115 0.000 0.712 57 K HN 0.027 nan 8.250 nan 0.000 0.441 58 V N 1.028 120.905 119.914 -0.061 0.000 2.427 58 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 58 V C 2.316 178.387 176.094 -0.039 0.000 1.051 58 V CA 1.859 64.137 62.300 -0.037 0.000 1.048 58 V CB -0.448 31.361 31.823 -0.023 0.000 0.666 58 V HN 0.513 nan 8.190 nan 0.000 0.456 59 A N -0.828 121.962 122.820 -0.051 0.000 1.969 59 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 59 A C 2.108 179.664 177.584 -0.046 0.000 1.169 59 A CA 1.615 53.624 52.037 -0.045 0.000 0.635 59 A CB -0.344 18.623 19.000 -0.054 0.000 0.810 59 A HN 0.639 nan 8.150 nan 0.000 0.445 60 Q N -0.702 119.063 119.800 -0.059 0.000 2.389 60 Q HA -0.047 4.292 4.340 -0.000 0.000 0.204 60 Q C 1.592 177.570 176.000 -0.038 0.000 0.944 60 Q CA 0.912 56.684 55.803 -0.052 0.000 0.908 60 Q CB 0.070 28.767 28.738 -0.068 0.000 1.002 60 Q HN 0.769 nan 8.270 nan 0.000 0.493 61 E N 0.602 120.782 120.200 -0.034 0.000 2.060 61 E HA -0.154 4.195 4.350 -0.000 0.000 0.189 61 E C 1.697 178.286 176.600 -0.018 0.000 0.974 61 E CA 0.622 57.008 56.400 -0.023 0.000 0.808 61 E CB 0.097 29.785 29.700 -0.020 0.000 0.768 61 E HN 0.079 nan 8.360 nan 0.000 0.453 62 Q N 0.036 119.825 119.800 -0.018 0.000 2.488 62 Q HA 0.032 4.372 4.340 -0.000 0.000 0.211 62 Q C 0.499 176.491 176.000 -0.013 0.000 0.967 62 Q CA 0.803 56.598 55.803 -0.013 0.000 0.926 62 Q CB 0.195 28.927 28.738 -0.011 0.000 0.992 62 Q HN 0.398 nan 8.270 nan 0.000 0.506 63 G N 0.500 109.290 108.800 -0.018 0.000 2.256 63 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.272 63 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.272 63 G C -0.263 174.627 174.900 -0.016 0.000 1.076 63 G CA 0.303 45.392 45.100 -0.018 0.000 0.882 63 G HN 0.316 nan 8.290 nan 0.000 0.497 64 I N 0.674 121.232 120.570 -0.020 0.000 2.336 64 I HA 0.295 4.464 4.170 -0.000 0.000 0.292 64 I C 0.305 176.408 176.117 -0.024 0.000 0.991 64 I CA -0.914 60.376 61.300 -0.016 0.000 1.227 64 I CB 1.201 39.193 38.000 -0.013 0.000 1.366 64 I HN 0.061 nan 8.210 nan 0.000 0.466 65 E N 7.148 127.336 120.200 -0.020 0.000 2.257 65 E HA 0.263 4.612 4.350 -0.000 0.000 0.278 65 E C -0.350 176.233 176.600 -0.029 0.000 1.049 65 E CA -0.134 56.250 56.400 -0.025 0.000 0.876 65 E CB 1.322 31.010 29.700 -0.020 0.000 1.035 65 E HN 0.469 nan 8.360 nan 0.000 0.419 66 I N 4.019 124.565 120.570 -0.041 0.000 2.322 66 I HA 0.001 4.171 4.170 -0.000 0.000 0.292 66 I C 1.584 177.673 176.117 -0.047 0.000 1.060 66 I CA -0.105 61.166 61.300 -0.049 0.000 1.309 66 I CB 0.490 38.450 38.000 -0.067 0.000 1.415 66 I HN 0.284 nan 8.210 nan 0.000 0.492 67 K N 5.613 125.989 120.400 -0.041 0.000 2.103 67 K HA 0.108 4.428 4.320 -0.000 0.000 0.204 67 K C 0.589 177.160 176.600 -0.049 0.000 1.052 67 K CA 0.905 57.169 56.287 -0.037 0.000 0.945 67 K CB 0.198 32.683 32.500 -0.025 0.000 0.722 67 K HN 0.535 nan 8.250 nan 0.000 0.443 68 R N -0.149 120.313 120.500 -0.064 0.000 2.740 68 R HA 0.512 4.852 4.340 -0.000 0.000 0.273 68 R C -1.617 174.626 176.300 -0.096 0.000 0.998 68 R CA -0.715 55.338 56.100 -0.080 0.000 0.900 68 R CB 2.086 32.332 30.300 -0.089 0.000 1.223 68 R HN -0.040 nan 8.270 nan 0.000 0.466 69 L N 1.558 122.724 121.223 -0.096 0.000 2.676 69 L HA 0.374 4.713 4.340 -0.000 0.000 0.262 69 L C -1.622 175.201 176.870 -0.079 0.000 0.965 69 L CA -0.132 54.655 54.840 -0.089 0.000 0.920 69 L CB 1.514 43.522 42.059 -0.087 0.000 1.260 69 L HN 0.683 nan 8.230 nan 0.000 0.422 70 E N 3.007 123.145 120.200 -0.103 0.000 2.317 70 E HA 0.654 5.003 4.350 -0.000 0.000 0.270 70 E C 0.326 176.863 176.600 -0.105 0.000 0.885 70 E CA -0.453 55.882 56.400 -0.109 0.000 0.760 70 E CB 2.134 31.731 29.700 -0.173 0.000 1.227 70 E HN 0.775 nan 8.360 nan 0.000 0.434 71 G N 1.153 109.919 108.800 -0.058 0.000 2.143 71 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.248 71 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.248 71 G C 0.321 175.235 174.900 0.025 0.000 0.991 71 G CA 0.793 45.870 45.100 -0.039 0.000 0.689 71 G HN 0.672 nan 8.290 nan 0.000 0.522 72 Y N 0.441 120.716 120.300 -0.042 0.000 2.133 72 Y HA -0.016 4.534 4.550 -0.000 0.000 0.287 72 Y C 2.598 178.500 175.900 0.004 0.000 1.134 72 Y CA 2.564 60.656 58.100 -0.013 0.000 1.133 72 Y CB -0.084 38.370 38.460 -0.009 0.000 0.987 72 Y HN 0.449 nan 8.280 nan 0.000 0.502 73 E N -0.431 119.854 120.200 0.141 0.000 2.049 73 E HA -0.329 4.021 4.350 -0.000 0.000 0.198 73 E C 2.167 178.747 176.600 -0.034 0.000 1.007 73 E CA 1.669 58.104 56.400 0.058 0.000 0.809 73 E CB -0.165 29.584 29.700 0.081 0.000 0.749 73 E HN 0.402 nan 8.360 nan 0.000 0.450 74 Q N -0.441 119.349 119.800 -0.017 0.000 2.170 74 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 74 Q C 0.657 176.636 176.000 -0.034 0.000 0.976 74 Q CA 1.072 56.864 55.803 -0.019 0.000 0.858 74 Q CB -0.116 28.623 28.738 0.000 0.000 0.907 74 Q HN 0.377 nan 8.270 nan 0.000 0.433 75 A N -0.312 122.469 122.820 -0.066 0.000 2.745 75 A HA -0.286 4.034 4.320 -0.000 0.000 0.296 75 A C 0.968 178.581 177.584 0.048 0.000 1.500 75 A CA 1.212 53.211 52.037 -0.063 0.000 0.766 75 A CB -1.161 17.777 19.000 -0.104 0.000 1.030 75 A HN 0.268 nan 8.150 nan 0.000 0.489 76 R N -2.374 118.169 120.500 0.072 0.000 2.225 76 R HA 0.165 4.505 4.340 -0.000 0.000 0.194 76 R C 0.268 176.696 176.300 0.214 0.000 0.949 76 R CA 1.118 57.298 56.100 0.134 0.000 1.088 76 R CB 0.219 30.581 30.300 0.103 0.000 1.106 76 R HN 1.010 nan 8.270 nan 0.000 0.566 77 W N 1.575 122.812 121.300 -0.104 0.000 2.527 77 W HA 0.365 5.025 4.660 -0.000 0.000 0.293 77 W C -1.733 174.634 176.519 -0.253 0.000 1.036 77 W CA -1.424 55.741 57.345 -0.300 0.000 1.233 77 W CB 0.418 29.727 29.460 -0.252 0.000 1.116 77 W HN -0.360 nan 8.180 nan 0.000 0.335 78 V N 7.053 127.014 119.914 0.079 0.000 2.407 78 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 78 V C 0.031 176.076 176.094 -0.081 0.000 1.037 78 V CA -0.720 61.567 62.300 -0.020 0.000 0.900 78 V CB 1.468 33.304 31.823 0.022 0.000 0.983 78 V HN 0.443 nan 8.190 nan 0.000 0.459 79 L N 6.488 127.583 121.223 -0.215 0.000 2.305 79 L HA 0.648 4.988 4.340 -0.000 0.000 0.284 79 L C -1.181 175.549 176.870 -0.234 0.000 1.013 79 L CA -0.513 54.127 54.840 -0.335 0.000 0.819 79 L CB 1.256 43.039 42.059 -0.461 0.000 1.227 79 L HN 0.537 nan 8.230 nan 0.000 0.417 80 I N 4.611 125.049 120.570 -0.221 0.000 2.390 80 I HA 0.292 4.462 4.170 -0.000 0.000 0.283 80 I C -0.298 175.729 176.117 -0.150 0.000 1.016 80 I CA -0.247 60.968 61.300 -0.140 0.000 1.151 80 I CB 1.193 39.144 38.000 -0.082 0.000 1.293 80 I HN 0.418 nan 8.210 nan 0.000 0.458 81 D N 6.602 126.924 120.400 -0.129 0.000 2.339 81 D HA 0.249 4.889 4.640 -0.000 0.000 0.241 81 D C 0.480 176.749 176.300 -0.052 0.000 1.183 81 D CA 0.054 53.997 54.000 -0.095 0.000 0.859 81 D CB 1.051 41.803 40.800 -0.080 0.000 1.067 81 D HN 0.465 nan 8.370 nan 0.000 0.484 82 L N 2.972 124.179 121.223 -0.027 0.000 2.700 82 L HA 0.309 4.649 4.340 -0.000 0.000 0.234 82 L C 1.611 178.489 176.870 0.013 0.000 1.156 82 L CA -0.014 54.821 54.840 -0.008 0.000 0.946 82 L CB -0.051 42.009 42.059 0.001 0.000 1.216 82 L HN 0.677 nan 8.230 nan 0.000 0.493 83 G N 0.490 109.302 108.800 0.020 0.000 3.138 83 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.247 83 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.247 83 G C 0.470 175.405 174.900 0.059 0.000 1.642 83 G CA 0.118 45.237 45.100 0.032 0.000 1.087 83 G HN 0.179 nan 8.290 nan 0.000 0.558 84 D N 0.743 121.179 120.400 0.059 0.000 2.263 84 D HA 0.121 4.761 4.640 -0.000 0.000 0.208 84 D C 0.981 177.361 176.300 0.134 0.000 0.971 84 D CA 1.572 55.614 54.000 0.069 0.000 0.867 84 D CB 0.360 41.197 40.800 0.063 0.000 0.929 84 D HN 0.298 nan 8.370 nan 0.000 0.492 85 V N 0.866 120.871 119.914 0.150 0.000 2.656 85 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 85 V C -0.193 175.980 176.094 0.132 0.000 1.051 85 V CA -0.738 61.685 62.300 0.205 0.000 0.893 85 V CB 2.914 34.845 31.823 0.180 0.000 0.999 85 V HN -0.293 nan 8.190 nan 0.000 0.426 86 V N 5.277 125.279 119.914 0.146 0.000 2.443 86 V HA 0.469 4.589 4.120 -0.000 0.000 0.293 86 V C -0.315 175.718 176.094 -0.102 0.000 1.021 86 V CA -0.593 61.659 62.300 -0.080 0.000 0.848 86 V CB 1.992 33.622 31.823 -0.321 0.000 0.998 86 V HN 0.608 nan 8.190 nan 0.000 0.424 87 V N 4.416 124.257 119.914 -0.121 0.000 2.481 87 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 87 V C -0.596 175.409 176.094 -0.148 0.000 1.042 87 V CA -0.638 61.639 62.300 -0.037 0.000 0.928 87 V CB 1.419 33.236 31.823 -0.009 0.000 0.986 87 V HN 0.902 nan 8.190 nan 0.000 0.462 88 H N 2.126 121.228 119.070 0.053 0.000 2.708 88 H HA 0.547 5.103 4.556 -0.000 0.000 0.320 88 H C -0.647 174.737 175.328 0.094 0.000 0.991 88 H CA -0.424 55.694 56.048 0.117 0.000 1.243 88 H CB 1.642 31.614 29.762 0.350 0.000 1.446 88 H HN 0.413 nan 8.280 nan 0.000 0.502 89 V N 5.616 125.562 119.914 0.053 0.000 2.294 89 V HA 0.233 4.353 4.120 -0.000 0.000 0.272 89 V C -0.347 175.709 176.094 -0.064 0.000 1.027 89 V CA -0.523 61.803 62.300 0.042 0.000 0.823 89 V CB -0.589 31.252 31.823 0.029 0.000 1.030 89 V HN 0.515 nan 8.190 nan 0.000 0.457 90 F N 2.612 122.490 119.950 -0.120 0.000 2.408 90 F HA 0.472 4.998 4.527 -0.000 0.000 0.325 90 F C 0.692 176.382 175.800 -0.184 0.000 1.082 90 F CA -0.577 57.283 58.000 -0.233 0.000 1.032 90 F CB 0.702 39.298 39.000 -0.673 0.000 1.259 90 F HN 0.426 nan 8.300 nan 0.000 0.503 91 H N 2.374 121.460 119.070 0.025 0.000 2.527 91 H HA 0.134 4.689 4.556 -0.000 0.000 0.321 91 H C 0.927 176.205 175.328 -0.084 0.000 1.087 91 H CA -0.425 55.621 56.048 -0.003 0.000 1.337 91 H CB 1.457 31.241 29.762 0.036 0.000 1.440 91 H HN 0.783 nan 8.280 nan 0.000 0.490 92 K N 3.365 123.607 120.400 -0.264 0.000 2.304 92 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 92 K C -0.064 176.672 176.600 0.227 0.000 1.044 92 K CA 2.099 58.221 56.287 -0.276 0.000 0.932 92 K CB 0.183 32.460 32.500 -0.372 0.000 0.735 92 K HN 0.432 nan 8.250 nan 0.000 0.468 93 D N 0.750 121.452 120.400 0.503 0.000 2.349 93 D HA 0.000 4.640 4.640 -0.000 0.000 0.214 93 D C -0.324 176.161 176.300 0.308 0.000 1.063 93 D CA 0.210 54.429 54.000 0.364 0.000 0.847 93 D CB 0.198 41.137 40.800 0.232 0.000 0.933 93 D HN 0.295 nan 8.370 nan 0.000 0.513 94 E N 1.120 121.529 120.200 0.348 0.000 2.324 94 E HA 0.058 4.408 4.350 -0.000 0.000 0.271 94 E C 1.158 177.967 176.600 0.348 0.000 1.028 94 E CA 0.042 56.622 56.400 0.300 0.000 0.890 94 E CB 0.579 30.497 29.700 0.363 0.000 1.004 94 E HN -0.052 nan 8.360 nan 0.000 0.431 95 R N 3.308 123.960 120.500 0.253 0.000 2.075 95 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 95 R C 1.730 178.110 176.300 0.132 0.000 1.126 95 R CA 1.204 57.439 56.100 0.225 0.000 0.963 95 R CB -0.281 30.092 30.300 0.121 0.000 0.858 95 R HN 0.583 nan 8.270 nan 0.000 0.435 96 A N 0.436 123.303 122.820 0.078 0.000 2.178 96 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 96 A C 1.747 179.121 177.584 -0.350 0.000 1.157 96 A CA 0.913 52.906 52.037 -0.074 0.000 0.689 96 A CB -0.545 18.440 19.000 -0.026 0.000 0.787 96 A HN 0.456 nan 8.150 nan 0.000 0.465 97 Y N -1.238 118.703 120.300 -0.598 0.000 2.516 97 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 97 Y C 1.103 176.440 175.900 -0.940 0.000 1.131 97 Y CA 0.733 58.092 58.100 -1.234 0.000 1.281 97 Y CB -0.165 37.594 38.460 -1.167 0.000 1.013 97 Y HN 0.409 nan 8.280 nan 0.000 0.554 98 Y N -1.222 118.809 120.300 -0.448 0.000 2.467 98 Y HA 0.243 4.793 4.550 -0.000 0.000 0.250 98 Y C 1.156 176.873 175.900 -0.306 0.000 1.155 98 Y CA 0.145 57.997 58.100 -0.414 0.000 1.249 98 Y CB 0.007 38.308 38.460 -0.265 0.000 1.146 98 Y HN 0.110 nan 8.280 nan 0.000 0.524 99 N N -0.513 118.070 118.700 -0.196 0.000 2.187 99 N HA 0.055 4.795 4.740 -0.000 0.000 0.212 99 N C 0.866 176.202 175.510 -0.290 0.000 1.152 99 N CA -0.018 52.925 53.050 -0.178 0.000 0.872 99 N CB 0.301 38.721 38.487 -0.112 0.000 1.025 99 N HN 0.088 nan 8.380 nan 0.000 0.514 100 L N 1.536 122.512 121.223 -0.412 0.000 2.633 100 L HA -0.023 4.316 4.340 -0.000 0.000 0.235 100 L C 2.193 178.825 176.870 -0.398 0.000 1.163 100 L CA 1.282 55.800 54.840 -0.536 0.000 0.859 100 L CB -0.466 41.276 42.059 -0.529 0.000 0.973 100 L HN 0.221 nan 8.230 nan 0.000 0.451 101 E N -0.119 119.920 120.200 -0.268 0.000 2.033 101 E HA -0.183 4.167 4.350 -0.000 0.000 0.189 101 E C 1.920 178.425 176.600 -0.158 0.000 0.979 101 E CA 0.874 57.176 56.400 -0.163 0.000 0.802 101 E CB 0.212 29.838 29.700 -0.122 0.000 0.763 101 E HN 0.472 nan 8.360 nan 0.000 0.449 102 K N 0.357 120.654 120.400 -0.172 0.000 2.015 102 K HA -0.132 4.188 4.320 -0.000 0.000 0.216 102 K C 1.300 177.789 176.600 -0.186 0.000 1.052 102 K CA 0.895 57.097 56.287 -0.142 0.000 0.937 102 K CB -0.484 31.938 32.500 -0.130 0.000 0.719 102 K HN 0.101 nan 8.250 nan 0.000 0.446 103 L N 1.075 122.079 121.223 -0.364 0.000 2.467 103 L HA -0.051 4.288 4.340 -0.000 0.000 0.270 103 L C 0.137 176.746 176.870 -0.436 0.000 1.205 103 L CA -0.337 54.146 54.840 -0.595 0.000 0.828 103 L CB -0.160 41.131 42.059 -1.280 0.000 1.101 103 L HN 0.313 nan 8.230 nan 0.000 0.479 109 T N -1.329 113.264 114.554 0.064 0.000 2.788 109 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 109 T C -0.010 174.734 174.700 0.073 0.000 0.984 109 T CA -0.480 61.662 62.100 0.071 0.000 0.972 109 T CB 1.421 70.321 68.868 0.054 0.000 1.039 109 T HN 0.121 nan 8.240 nan 0.000 0.530 110 V N 1.600 121.553 119.914 0.065 0.000 2.483 110 V HA 0.340 4.460 4.120 -0.000 0.000 0.297 110 V C -0.249 175.848 176.094 0.005 0.000 1.027 110 V CA -0.794 61.536 62.300 0.050 0.000 0.855 110 V CB 1.362 33.210 31.823 0.041 0.000 0.995 110 V HN 0.951 nan 8.190 nan 0.000 0.424 111 E N 4.216 124.421 120.200 0.009 0.000 1.800 111 E HA 0.162 4.512 4.350 -0.000 0.000 0.262 111 E C 1.113 177.698 176.600 -0.025 0.000 1.219 111 E CA 0.169 56.567 56.400 -0.004 0.000 1.051 111 E CB -0.096 29.607 29.700 0.005 0.000 1.074 111 E HN 0.580 nan 8.360 nan 0.000 0.433 112 L N 1.302 122.499 121.223 -0.042 0.000 1.991 112 L HA -0.213 4.127 4.340 -0.000 0.000 0.221 112 L C 1.561 178.404 176.870 -0.046 0.000 1.079 112 L CA 1.245 56.047 54.840 -0.064 0.000 0.778 112 L CB -0.262 41.762 42.059 -0.059 0.000 0.893 112 L HN 0.429 nan 8.230 nan 0.000 0.437 113 E N 1.203 121.385 120.200 -0.029 0.000 2.443 113 E HA 0.202 4.552 4.350 -0.000 0.000 0.310 113 E C 0.115 176.706 176.600 -0.015 0.000 1.202 113 E CA 0.523 56.911 56.400 -0.020 0.000 1.301 113 E CB -0.642 29.050 29.700 -0.014 0.000 1.104 113 E HN 0.426 nan 8.360 nan 0.000 0.487 114 G N 0.000 108.789 108.800 -0.019 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 114 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925