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 1c9s_1_S DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.727 174.700 0.045 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.880 68.868 0.020 0.000 0.000 6 N N 1.841 120.573 118.700 0.054 0.000 2.458 6 N HA 0.398 5.142 4.740 0.007 0.000 0.274 6 N C 0.022 175.590 175.510 0.096 0.000 1.242 6 N CA -0.059 53.033 53.050 0.070 0.000 0.904 6 N CB 0.875 39.395 38.487 0.055 0.000 1.206 6 N HN 0.472 nan 8.380 nan 0.000 0.510 7 S N -0.625 115.143 115.700 0.114 0.000 2.600 7 S HA 0.081 4.555 4.470 0.007 0.000 0.265 7 S C 0.189 174.909 174.600 0.200 0.000 1.325 7 S CA -0.472 57.816 58.200 0.148 0.000 1.002 7 S CB 0.471 63.775 63.200 0.173 0.000 0.921 7 S HN 0.352 nan 8.310 nan 0.000 0.554 8 D N 0.275 120.795 120.400 0.199 0.000 2.384 8 D HA 0.427 5.071 4.640 0.007 0.000 0.244 8 D C -0.337 176.093 176.300 0.217 0.000 1.251 8 D CA 0.058 54.149 54.000 0.151 0.000 0.961 8 D CB 0.398 41.217 40.800 0.031 0.000 1.116 8 D HN 0.434 nan 8.370 nan 0.000 0.484 9 F N -1.372 118.580 119.950 0.003 0.000 2.662 9 F HA 0.560 5.092 4.527 0.007 0.000 0.312 9 F C -1.046 174.682 175.800 -0.120 0.000 1.113 9 F CA -1.278 56.657 58.000 -0.109 0.000 0.951 9 F CB 0.778 39.729 39.000 -0.082 0.000 1.344 9 F HN 0.105 nan 8.300 nan 0.000 0.462 10 V N -0.044 119.857 119.914 -0.021 0.000 2.715 10 V HA 0.886 5.011 4.120 0.007 0.000 0.310 10 V C -1.269 174.878 176.094 0.089 0.000 1.054 10 V CA -1.027 61.232 62.300 -0.068 0.000 0.928 10 V CB 1.379 33.120 31.823 -0.138 0.000 1.007 10 V HN 0.858 nan 8.190 nan 0.000 0.437 11 V N 5.222 125.163 119.914 0.045 0.000 2.417 11 V HA 0.574 4.698 4.120 0.007 0.000 0.291 11 V C -0.246 175.845 176.094 -0.005 0.000 1.024 11 V CA -0.225 62.116 62.300 0.069 0.000 0.861 11 V CB 1.247 33.130 31.823 0.100 0.000 0.985 11 V HN 0.816 nan 8.190 nan 0.000 0.436 12 I N 4.922 125.497 120.570 0.009 0.000 2.447 12 I HA 0.469 4.643 4.170 0.007 0.000 0.287 12 I C -0.240 175.902 176.117 0.041 0.000 1.023 12 I CA -0.413 60.888 61.300 0.002 0.000 1.083 12 I CB 1.777 39.767 38.000 -0.016 0.000 1.245 12 I HN 0.477 nan 8.210 nan 0.000 0.434 13 K N 5.631 126.084 120.400 0.089 0.000 2.265 13 K HA 0.743 5.067 4.320 0.007 0.000 0.267 13 K C -0.422 176.228 176.600 0.082 0.000 0.994 13 K CA -0.550 55.797 56.287 0.100 0.000 0.860 13 K CB 1.494 34.091 32.500 0.161 0.000 1.099 13 K HN 0.724 nan 8.250 nan 0.000 0.448 14 A N 5.069 127.917 122.820 0.045 0.000 2.488 14 A HA 0.197 4.521 4.320 0.007 0.000 0.249 14 A C 0.531 178.135 177.584 0.032 0.000 1.083 14 A CA -0.174 51.882 52.037 0.031 0.000 0.768 14 A CB -0.015 18.993 19.000 0.014 0.000 1.017 14 A HN 0.923 nan 8.150 nan 0.000 0.496 15 L N 1.515 122.757 121.223 0.032 0.000 2.693 15 L HA 0.242 4.586 4.340 0.007 0.000 0.235 15 L C 0.798 177.675 176.870 0.012 0.000 1.127 15 L CA 0.222 55.076 54.840 0.023 0.000 0.914 15 L CB -0.431 41.647 42.059 0.032 0.000 1.193 15 L HN 0.976 nan 8.230 nan 0.000 0.502 16 E N -2.186 118.020 120.200 0.010 0.000 2.447 16 E HA 0.291 4.645 4.350 0.007 0.000 0.279 16 E C -1.537 175.064 176.600 0.002 0.000 1.053 16 E CA -0.953 55.450 56.400 0.005 0.000 0.840 16 E CB 1.121 30.824 29.700 0.005 0.000 1.409 16 E HN -0.243 nan 8.360 nan 0.000 0.461 17 D N -0.553 119.847 120.400 -0.000 0.000 2.313 17 D HA 0.399 5.043 4.640 0.007 0.000 0.247 17 D C 0.771 177.068 176.300 -0.005 0.000 1.094 17 D CA 1.327 55.326 54.000 -0.002 0.000 0.925 17 D CB 1.247 42.045 40.800 -0.002 0.000 1.188 17 D HN 0.841 nan 8.370 nan 0.000 0.430 18 G N 0.307 109.102 108.800 -0.009 0.000 2.147 18 G HA2 -0.237 3.727 3.960 0.007 0.000 0.244 18 G HA3 -0.237 3.727 3.960 0.007 0.000 0.244 18 G C 0.297 175.185 174.900 -0.019 0.000 1.005 18 G CA 0.074 45.166 45.100 -0.014 0.000 0.713 18 G HN 0.458 nan 8.290 nan 0.000 0.515 19 V N 0.990 120.893 119.914 -0.018 0.000 2.655 19 V HA 0.165 4.289 4.120 0.007 0.000 0.300 19 V C 0.799 176.866 176.094 -0.045 0.000 1.044 19 V CA 0.045 62.330 62.300 -0.025 0.000 1.095 19 V CB 1.092 32.906 31.823 -0.015 0.000 0.952 19 V HN 0.438 nan 8.190 nan 0.000 0.485 20 N N 3.137 121.799 118.700 -0.063 0.000 2.424 20 N HA 0.408 5.153 4.740 0.007 0.000 0.271 20 N C -1.113 174.324 175.510 -0.121 0.000 0.985 20 N CA -0.432 52.557 53.050 -0.103 0.000 0.921 20 N CB 2.189 40.603 38.487 -0.122 0.000 1.149 20 N HN 0.379 nan 8.380 nan 0.000 0.492 21 V N 4.778 124.615 119.914 -0.129 0.000 2.328 21 V HA 0.414 4.538 4.120 0.007 0.000 0.278 21 V C 0.260 176.229 176.094 -0.207 0.000 1.021 21 V CA -0.506 61.712 62.300 -0.136 0.000 0.838 21 V CB 0.807 32.579 31.823 -0.084 0.000 0.999 21 V HN 0.507 nan 8.190 nan 0.000 0.447 22 I N 3.997 124.397 120.570 -0.283 0.000 2.354 22 I HA 0.530 4.704 4.170 0.007 0.000 0.292 22 I C 0.934 176.834 176.117 -0.361 0.000 0.989 22 I CA -0.364 60.665 61.300 -0.453 0.000 1.188 22 I CB 1.712 39.227 38.000 -0.808 0.000 1.342 22 I HN 0.663 nan 8.210 nan 0.000 0.457 23 G N 6.845 115.410 108.800 -0.392 0.000 2.338 23 G HA2 0.549 4.513 3.960 0.007 0.000 0.295 23 G HA3 0.549 4.513 3.960 0.007 0.000 0.295 23 G C -0.737 173.961 174.900 -0.337 0.000 1.132 23 G CA -0.337 44.529 45.100 -0.389 0.000 0.922 23 G HN 0.293 nan 8.290 nan 0.000 0.427 24 L N 2.144 123.368 121.223 0.002 0.000 2.307 24 L HA 0.381 4.725 4.340 0.007 0.000 0.282 24 L C 1.281 178.334 176.870 0.305 0.000 1.051 24 L CA -0.425 54.534 54.840 0.197 0.000 0.804 24 L CB 1.686 43.873 42.059 0.215 0.000 1.197 24 L HN 0.645 nan 8.230 nan 0.000 0.431 25 T N 0.444 115.203 114.554 0.342 0.000 2.902 25 T HA 0.189 4.543 4.350 0.007 0.000 0.301 25 T C 0.383 175.196 174.700 0.188 0.000 1.012 25 T CA -0.624 61.663 62.100 0.312 0.000 1.151 25 T CB 0.279 69.290 68.868 0.239 0.000 0.946 25 T HN 0.555 nan 8.240 nan 0.000 0.542 26 R N 1.841 122.430 120.500 0.148 0.000 2.623 26 R HA 0.483 4.827 4.340 0.007 0.000 0.271 26 R C 0.870 177.198 176.300 0.045 0.000 1.043 26 R CA 1.194 57.338 56.100 0.073 0.000 1.083 26 R CB -0.425 29.889 30.300 0.022 0.000 0.974 26 R HN 1.194 nan 8.270 nan 0.000 0.436 27 G N 1.194 110.012 108.800 0.030 0.000 2.316 27 G HA2 -0.018 3.946 3.960 0.007 0.000 0.349 27 G HA3 -0.018 3.946 3.960 0.007 0.000 0.349 27 G C 0.003 174.915 174.900 0.021 0.000 1.274 27 G CA -0.181 44.929 45.100 0.017 0.000 1.018 27 G HN 0.688 nan 8.290 nan 0.000 0.486 28 A N -0.764 122.066 122.820 0.016 0.000 2.067 28 A HA 0.361 4.686 4.320 0.007 0.000 0.219 28 A C 1.005 178.602 177.584 0.021 0.000 1.158 28 A CA 2.474 54.520 52.037 0.015 0.000 0.661 28 A CB -0.339 18.667 19.000 0.010 0.000 0.801 28 A HN 0.926 nan 8.150 nan 0.000 0.452 29 D N -1.067 119.351 120.400 0.030 0.000 2.181 29 D HA 0.478 5.122 4.640 0.007 0.000 0.248 29 D C -0.940 175.391 176.300 0.051 0.000 1.020 29 D CA 0.034 54.054 54.000 0.033 0.000 0.891 29 D CB 1.212 42.032 40.800 0.034 0.000 1.187 29 D HN -0.072 nan 8.370 nan 0.000 0.443 30 T N 3.861 118.442 114.554 0.045 0.000 2.977 30 T HA 0.449 4.803 4.350 0.007 0.000 0.346 30 T C -0.153 174.574 174.700 0.046 0.000 1.140 30 T CA -0.801 61.339 62.100 0.067 0.000 1.040 30 T CB 0.346 69.251 68.868 0.063 0.000 1.046 30 T HN 0.435 nan 8.240 nan 0.000 0.494 31 R N 1.002 121.553 120.500 0.085 0.000 2.905 31 R HA 0.740 5.084 4.340 0.007 0.000 0.260 31 R C -1.404 175.037 176.300 0.236 0.000 1.086 31 R CA -0.960 55.162 56.100 0.037 0.000 0.978 31 R CB 0.919 31.240 30.300 0.035 0.000 1.215 31 R HN 0.115 nan 8.270 nan 0.000 0.480 32 F N 1.733 121.706 119.950 0.038 0.000 2.410 32 F HA 0.259 4.790 4.527 0.007 0.000 0.348 32 F C 1.196 177.031 175.800 0.059 0.000 1.106 32 F CA -1.010 56.988 58.000 -0.002 0.000 1.163 32 F CB 1.058 40.037 39.000 -0.036 0.000 1.129 32 F HN 0.812 nan 8.300 nan 0.000 0.516 33 H N -0.723 118.497 119.070 0.251 0.000 2.729 33 H HA 0.253 4.813 4.556 0.006 0.000 0.263 33 H C -0.328 175.124 175.328 0.206 0.000 0.961 33 H CA 0.308 56.469 56.048 0.188 0.000 1.217 33 H CB 0.264 30.121 29.762 0.160 0.000 1.447 33 H HN 0.563 nan 8.280 nan 0.000 0.496 34 H N -0.510 118.449 119.070 -0.184 0.000 3.112 34 H HA 0.484 5.044 4.556 0.006 0.000 0.347 34 H C -1.737 173.477 175.328 -0.190 0.000 1.188 34 H CA -0.733 55.263 56.048 -0.086 0.000 1.240 34 H CB 1.934 31.715 29.762 0.032 0.000 1.920 34 H HN 0.158 nan 8.280 nan 0.000 0.535 35 S N 3.089 118.280 115.700 -0.848 0.000 2.596 35 S HA 0.305 4.779 4.470 0.007 0.000 0.318 35 S C -0.958 173.225 174.600 -0.694 0.000 1.097 35 S CA -0.664 57.173 58.200 -0.604 0.000 1.080 35 S CB 0.743 63.726 63.200 -0.361 0.000 0.991 35 S HN 0.624 nan 8.310 nan 0.000 0.471 36 E N 3.694 123.680 120.200 -0.356 0.000 2.167 36 E HA 0.319 4.673 4.350 0.007 0.000 0.284 36 E C -0.942 175.603 176.600 -0.091 0.000 1.016 36 E CA -0.296 56.041 56.400 -0.105 0.000 0.817 36 E CB 0.526 30.270 29.700 0.074 0.000 1.080 36 E HN 0.427 nan 8.360 nan 0.000 0.397 37 K N 4.089 124.450 120.400 -0.065 0.000 2.227 37 K HA 0.390 4.714 4.320 0.007 0.000 0.280 37 K C -0.600 175.987 176.600 -0.022 0.000 1.041 37 K CA -0.276 55.981 56.287 -0.049 0.000 0.905 37 K CB 0.890 33.363 32.500 -0.045 0.000 1.068 37 K HN 0.448 nan 8.250 nan 0.000 0.470 38 L N 2.772 123.983 121.223 -0.021 0.000 2.329 38 L HA 0.375 4.719 4.340 0.007 0.000 0.279 38 L C -0.189 176.677 176.870 -0.007 0.000 1.014 38 L CA -1.068 53.766 54.840 -0.010 0.000 0.814 38 L CB 1.528 43.582 42.059 -0.008 0.000 1.257 38 L HN 0.564 nan 8.230 nan 0.000 0.424 39 D N 1.547 121.946 120.400 -0.003 0.000 2.387 39 D HA 0.127 4.771 4.640 0.007 0.000 0.251 39 D C -0.052 176.249 176.300 0.001 0.000 1.141 39 D CA -0.469 53.531 54.000 -0.001 0.000 0.987 39 D CB 1.113 41.912 40.800 -0.001 0.000 1.116 39 D HN 0.293 nan 8.370 nan 0.000 0.491 40 K N -0.079 120.321 120.400 0.001 0.000 2.472 40 K HA 0.185 4.509 4.320 0.007 0.000 0.280 40 K C 0.897 177.499 176.600 0.004 0.000 1.028 40 K CA 0.835 57.124 56.287 0.003 0.000 1.045 40 K CB -0.044 32.457 32.500 0.001 0.000 0.902 40 K HN 0.586 nan 8.250 nan 0.000 0.478 41 G N 2.918 111.723 108.800 0.008 0.000 2.258 41 G HA2 -0.258 3.706 3.960 0.007 0.000 0.233 41 G HA3 -0.258 3.706 3.960 0.007 0.000 0.233 41 G C -0.217 174.690 174.900 0.011 0.000 1.006 41 G CA 0.106 45.211 45.100 0.007 0.000 0.620 41 G HN 0.680 nan 8.290 nan 0.000 0.511 42 E N 0.062 120.268 120.200 0.010 0.000 2.390 42 E HA 0.478 4.832 4.350 0.007 0.000 0.261 42 E C -0.258 176.352 176.600 0.017 0.000 1.076 42 E CA -0.099 56.307 56.400 0.010 0.000 0.905 42 E CB 1.897 31.600 29.700 0.006 0.000 0.984 42 E HN 0.154 nan 8.360 nan 0.000 0.427 43 V N 3.426 123.349 119.914 0.016 0.000 2.540 43 V HA 0.306 4.430 4.120 0.007 0.000 0.302 43 V C -0.828 175.271 176.094 0.009 0.000 1.035 43 V CA -0.808 61.505 62.300 0.022 0.000 0.873 43 V CB 1.580 33.421 31.823 0.030 0.000 0.992 43 V HN 0.410 nan 8.190 nan 0.000 0.428 44 L N 6.567 127.796 121.223 0.009 0.000 2.356 44 L HA 0.703 5.047 4.340 0.007 0.000 0.277 44 L C -0.844 176.026 176.870 -0.000 0.000 0.996 44 L CA 0.064 54.903 54.840 -0.003 0.000 0.822 44 L CB 1.486 43.541 42.059 -0.006 0.000 1.256 44 L HN 0.577 nan 8.230 nan 0.000 0.413 45 I N 5.433 125.993 120.570 -0.018 0.000 2.382 45 I HA 0.725 4.899 4.170 0.007 0.000 0.285 45 I C -0.241 175.855 176.117 -0.036 0.000 1.007 45 I CA -0.305 60.987 61.300 -0.012 0.000 1.142 45 I CB 1.624 39.564 38.000 -0.100 0.000 1.289 45 I HN 0.742 nan 8.210 nan 0.000 0.453 46 A N 5.984 128.805 122.820 0.001 0.000 2.374 46 A HA 0.660 4.984 4.320 0.007 0.000 0.305 46 A C -0.649 176.901 177.584 -0.056 0.000 1.053 46 A CA -0.605 51.405 52.037 -0.044 0.000 0.726 46 A CB 1.173 20.127 19.000 -0.076 0.000 1.229 46 A HN 0.677 nan 8.150 nan 0.000 0.431 47 Q N 0.534 120.311 119.800 -0.038 0.000 2.317 47 Q HA 0.462 4.806 4.340 0.007 0.000 0.229 47 Q C -1.076 174.824 176.000 -0.167 0.000 0.984 47 Q CA -0.155 55.635 55.803 -0.021 0.000 0.911 47 Q CB 0.842 29.620 28.738 0.067 0.000 1.217 47 Q HN 0.654 nan 8.270 nan 0.000 0.501 48 F N 0.621 120.626 119.950 0.091 0.000 2.410 48 F HA 0.270 4.801 4.527 0.005 0.000 0.334 48 F C 0.986 176.828 175.800 0.070 0.000 1.134 48 F CA 0.102 58.146 58.000 0.073 0.000 1.227 48 F CB 1.049 40.079 39.000 0.049 0.000 1.194 48 F HN 0.525 nan 8.300 nan 0.000 0.571 49 T N -2.328 112.381 114.554 0.257 0.000 2.671 49 T HA 0.241 4.595 4.350 0.007 0.000 0.300 49 T C 0.676 175.432 174.700 0.093 0.000 1.238 49 T CA -0.681 61.510 62.100 0.153 0.000 1.020 49 T CB 1.279 70.233 68.868 0.143 0.000 1.503 49 T HN 0.644 nan 8.240 nan 0.000 0.497 50 E N -0.143 120.071 120.200 0.023 0.000 2.097 50 E HA -0.268 4.086 4.350 0.007 0.000 0.196 50 E C 1.327 177.748 176.600 -0.298 0.000 1.000 50 E CA 1.892 58.206 56.400 -0.143 0.000 0.804 50 E CB -0.238 29.336 29.700 -0.210 0.000 0.740 50 E HN 0.760 nan 8.360 nan 0.000 0.454 51 H N -1.437 117.628 119.070 -0.009 0.000 2.562 51 H HA 0.196 4.756 4.556 0.007 0.000 0.267 51 H C -0.276 175.075 175.328 0.039 0.000 0.959 51 H CA 0.942 56.941 56.048 -0.081 0.000 1.204 51 H CB 0.903 30.490 29.762 -0.292 0.000 1.430 51 H HN -0.092 nan 8.280 nan 0.000 0.545 52 T N -0.116 114.586 114.554 0.246 0.000 2.864 52 T HA 0.200 4.554 4.350 0.007 0.000 0.299 52 T C 0.471 175.388 174.700 0.360 0.000 1.011 52 T CA -0.463 61.860 62.100 0.371 0.000 0.975 52 T CB 1.299 70.403 68.868 0.393 0.000 0.962 52 T HN 0.282 nan 8.240 nan 0.000 0.448 53 S N 0.963 116.843 115.700 0.300 0.000 2.559 53 S HA 0.660 5.134 4.470 0.007 0.000 0.226 53 S C 0.517 175.241 174.600 0.207 0.000 1.000 53 S CA -0.316 58.009 58.200 0.208 0.000 0.948 53 S CB 0.489 63.730 63.200 0.068 0.000 0.870 53 S HN 0.869 nan 8.310 nan 0.000 0.497 54 A N 0.786 123.809 122.820 0.338 0.000 2.574 54 A HA 0.783 5.107 4.320 0.007 0.000 0.297 54 A C -1.493 176.251 177.584 0.268 0.000 1.062 54 A CA -0.756 51.477 52.037 0.326 0.000 0.686 54 A CB 1.025 20.128 19.000 0.173 0.000 1.285 54 A HN 0.363 nan 8.150 nan 0.000 0.403 55 I N 1.281 121.982 120.570 0.219 0.000 2.498 55 I HA 0.454 4.628 4.170 0.007 0.000 0.290 55 I C -0.189 175.933 176.117 0.010 0.000 1.032 55 I CA -0.444 60.883 61.300 0.045 0.000 1.073 55 I CB 2.243 40.214 38.000 -0.048 0.000 1.251 55 I HN 0.696 nan 8.210 nan 0.000 0.426 56 K N 5.619 125.976 120.400 -0.073 0.000 2.207 56 K HA 0.774 5.098 4.320 0.007 0.000 0.255 56 K C -1.638 174.901 176.600 -0.103 0.000 0.941 56 K CA -0.549 55.697 56.287 -0.069 0.000 0.825 56 K CB 2.079 34.535 32.500 -0.072 0.000 1.119 56 K HN 0.410 nan 8.250 nan 0.000 0.430 57 V N 4.547 124.424 119.914 -0.061 0.000 2.487 57 V HA 0.478 4.602 4.120 0.007 0.000 0.298 57 V C -0.607 175.460 176.094 -0.044 0.000 1.028 57 V CA -0.860 61.402 62.300 -0.063 0.000 0.860 57 V CB 1.539 33.336 31.823 -0.044 0.000 0.991 57 V HN 0.779 nan 8.190 nan 0.000 0.427 58 R N 2.949 123.417 120.500 -0.052 0.000 2.437 58 R HA 0.768 5.112 4.340 0.007 0.000 0.310 58 R C 0.204 176.490 176.300 -0.024 0.000 0.955 58 R CA -0.176 55.905 56.100 -0.032 0.000 0.851 58 R CB 2.001 32.278 30.300 -0.038 0.000 1.161 58 R HN 1.141 nan 8.270 nan 0.000 0.446 59 G N 1.967 110.762 108.800 -0.009 0.000 2.570 59 G HA2 -0.189 3.775 3.960 0.007 0.000 0.686 59 G HA3 -0.189 3.775 3.960 0.007 0.000 0.686 59 G C -1.182 173.721 174.900 0.004 0.000 1.257 59 G CA -0.997 44.100 45.100 -0.004 0.000 0.846 59 G HN 0.510 nan 8.290 nan 0.000 0.627 60 K N 0.317 120.722 120.400 0.010 0.000 2.383 60 K HA 0.591 4.916 4.320 0.007 0.000 0.286 60 K C 0.354 176.972 176.600 0.030 0.000 1.051 60 K CA 0.523 56.823 56.287 0.021 0.000 0.974 60 K CB 0.216 32.728 32.500 0.019 0.000 0.968 60 K HN 1.607 nan 8.250 nan 0.000 0.475 61 A N 4.131 126.979 122.820 0.046 0.000 2.606 61 A HA 0.325 4.650 4.320 0.007 0.000 0.293 61 A C -2.206 175.452 177.584 0.122 0.000 1.082 61 A CA -0.757 51.321 52.037 0.068 0.000 0.685 61 A CB 0.817 19.837 19.000 0.032 0.000 1.284 61 A HN 0.697 nan 8.150 nan 0.000 0.408 62 Y N 1.230 121.529 120.300 -0.002 0.000 2.341 62 Y HA 0.755 5.308 4.550 0.005 0.000 0.337 62 Y C -0.796 175.105 175.900 0.002 0.000 1.014 62 Y CA -0.883 57.218 58.100 0.002 0.000 1.111 62 Y CB 0.960 39.422 38.460 0.003 0.000 1.194 62 Y HN 0.540 nan 8.280 nan 0.000 0.462 63 I N 6.192 126.475 120.570 -0.479 0.000 2.498 63 I HA 0.346 4.521 4.170 0.007 0.000 0.290 63 I C -1.066 174.757 176.117 -0.491 0.000 1.032 63 I CA -0.756 60.329 61.300 -0.358 0.000 1.073 63 I CB 2.026 39.919 38.000 -0.177 0.000 1.251 63 I HN 0.523 nan 8.210 nan 0.000 0.426 64 Q N 4.727 124.323 119.800 -0.340 0.000 2.331 64 Q HA 0.556 4.900 4.340 0.007 0.000 0.267 64 Q C -0.433 175.455 176.000 -0.187 0.000 1.006 64 Q CA -0.696 54.953 55.803 -0.256 0.000 0.818 64 Q CB 2.652 31.291 28.738 -0.165 0.000 1.276 64 Q HN 0.774 nan 8.270 nan 0.000 0.450 65 T N -2.113 112.328 114.554 -0.188 0.000 2.858 65 T HA 0.359 4.714 4.350 0.007 0.000 0.285 65 T C 0.717 175.255 174.700 -0.269 0.000 1.052 65 T CA -0.868 61.086 62.100 -0.243 0.000 1.009 65 T CB 1.537 70.283 68.868 -0.203 0.000 1.241 65 T HN 0.657 nan 8.240 nan 0.000 0.542 66 R N -0.525 119.737 120.500 -0.396 0.000 2.159 66 R HA -0.121 4.223 4.340 0.007 0.000 0.237 66 R C 1.165 177.329 176.300 -0.227 0.000 1.131 66 R CA 1.454 57.340 56.100 -0.356 0.000 0.982 66 R CB -0.391 29.625 30.300 -0.474 0.000 0.868 66 R HN 0.681 nan 8.270 nan 0.000 0.453 67 H N -1.150 117.881 119.070 -0.065 0.000 2.526 67 H HA 0.327 4.885 4.556 0.004 0.000 0.274 67 H C 0.920 176.222 175.328 -0.043 0.000 0.999 67 H CA 0.770 56.791 56.048 -0.045 0.000 1.157 67 H CB 0.688 30.430 29.762 -0.035 0.000 1.407 67 H HN 0.482 nan 8.280 nan 0.000 0.568 68 G N -0.002 108.807 108.800 0.015 0.000 2.298 68 G HA2 0.023 3.987 3.960 0.007 0.000 0.309 68 G HA3 0.023 3.987 3.960 0.007 0.000 0.309 68 G C -1.006 173.861 174.900 -0.055 0.000 1.279 68 G CA -0.414 44.685 45.100 -0.001 0.000 1.042 68 G HN 0.390 nan 8.290 nan 0.000 0.480 69 V N -1.593 118.291 119.914 -0.051 0.000 2.815 69 V HA 0.958 5.082 4.120 0.007 0.000 0.314 69 V C 0.049 176.090 176.094 -0.088 0.000 1.064 69 V CA -0.766 61.453 62.300 -0.135 0.000 0.952 69 V CB 1.667 33.431 31.823 -0.097 0.000 1.020 69 V HN 1.682 nan 8.190 nan 0.000 0.439 70 I N 0.928 121.405 120.570 -0.155 0.000 2.908 70 I HA 0.548 4.722 4.170 0.007 0.000 0.300 70 I C -1.115 174.972 176.117 -0.051 0.000 1.385 70 I CA -0.336 60.929 61.300 -0.059 0.000 1.004 70 I CB 2.559 40.535 38.000 -0.039 0.000 1.309 70 I HN 0.890 nan 8.210 nan 0.000 0.449 71 E N 3.808 124.025 120.200 0.029 0.000 2.176 71 E HA 0.400 4.754 4.350 0.007 0.000 0.267 71 E C -0.876 175.744 176.600 0.033 0.000 0.893 71 E CA -0.679 55.758 56.400 0.062 0.000 0.761 71 E CB 1.900 31.668 29.700 0.113 0.000 1.133 71 E HN 0.592 nan 8.360 nan 0.000 0.409 72 S N 2.599 118.314 115.700 0.025 0.000 2.617 72 S HA 0.323 4.797 4.470 0.007 0.000 0.269 72 S C -0.034 174.580 174.600 0.024 0.000 1.292 72 S CA -0.765 57.445 58.200 0.017 0.000 1.010 72 S CB 1.289 64.493 63.200 0.006 0.000 0.944 72 S HN 0.439 nan 8.310 nan 0.000 0.536 73 E N -0.069 120.142 120.200 0.018 0.000 2.248 73 E HA 0.591 4.945 4.350 0.007 0.000 0.267 73 E C 0.009 176.616 176.600 0.013 0.000 0.877 73 E CA -0.890 55.520 56.400 0.018 0.000 0.759 73 E CB 2.084 31.794 29.700 0.018 0.000 1.182 73 E HN 0.793 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.807 108.800 0.011 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 74 G CA 0.000 45.105 45.100 0.008 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925