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 2oz9_1_R DATA FIRST_RESID 5 DATA SEQUENCE SPYSAAMAEQ RHQEWLRFVD LLKNAYQNDL HLPLLNLMLT PDEREALGTR DATA SEQUENCE VRIVEELLRG EMSQRELKNE LGAGIATITR GSNSLKAAPV ELRQWLEEVL DATA SEQUENCE LKSD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.618 174.600 0.030 0.000 1.055 5 S CA 0.000 58.209 58.200 0.015 0.000 1.107 5 S CB 0.000 63.203 63.200 0.005 0.000 0.593 6 P HA 0.255 nan 4.420 nan 0.000 0.272 6 P C -0.926 176.429 177.300 0.092 0.000 1.240 6 P CA -0.330 62.809 63.100 0.066 0.000 0.791 6 P CB 0.069 31.802 31.700 0.056 0.000 0.978 7 Y N 0.494 120.794 120.300 -0.000 0.000 2.497 7 Y HA 0.348 5.097 4.550 0.331 0.000 0.334 7 Y C 0.378 176.279 175.900 0.002 0.000 1.199 7 Y CA 0.677 58.777 58.100 0.000 0.000 1.425 7 Y CB 0.120 38.579 38.460 -0.002 0.000 1.291 7 Y HN 0.611 nan 8.280 nan 0.000 0.562 8 S N 4.010 119.404 115.700 -0.511 0.000 2.605 8 S HA 0.622 5.291 4.470 0.333 0.000 0.308 8 S C 0.703 175.021 174.600 -0.469 0.000 1.113 8 S CA -0.453 57.556 58.200 -0.318 0.000 1.049 8 S CB 1.015 64.097 63.200 -0.197 0.000 1.001 8 S HN 1.057 nan 8.310 nan 0.000 0.480 9 A N 2.202 124.927 122.820 -0.158 0.000 1.972 9 A HA 0.273 4.792 4.320 0.333 0.000 0.219 9 A C 2.358 179.899 177.584 -0.071 0.000 1.169 9 A CA 2.269 54.283 52.037 -0.037 0.000 0.635 9 A CB -0.809 18.231 19.000 0.067 0.000 0.810 9 A HN 1.541 nan 8.150 nan 0.000 0.446 10 A N -1.027 121.747 122.820 -0.076 0.000 1.898 10 A HA 0.119 4.639 4.320 0.333 0.000 0.216 10 A C 2.555 180.098 177.584 -0.069 0.000 1.181 10 A CA 2.926 54.933 52.037 -0.050 0.000 0.620 10 A CB -0.814 18.165 19.000 -0.035 0.000 0.819 10 A HN 1.060 nan 8.150 nan 0.000 0.442 11 M N -0.818 118.704 119.600 -0.130 0.000 2.254 11 M HA 0.351 5.030 4.480 0.333 0.000 0.265 11 M C 2.522 178.752 176.300 -0.117 0.000 1.066 11 M CA 2.120 57.346 55.300 -0.124 0.000 1.123 11 M CB -2.096 30.410 32.600 -0.155 0.000 1.388 11 M HN 0.799 nan 8.290 nan 0.000 0.425 12 A N 0.105 122.813 122.820 -0.187 0.000 1.933 12 A HA -0.181 4.339 4.320 0.333 0.000 0.218 12 A C 1.963 179.572 177.584 0.042 0.000 1.175 12 A CA 1.826 53.819 52.037 -0.073 0.000 0.628 12 A CB -0.778 18.209 19.000 -0.022 0.000 0.814 12 A HN 0.776 nan 8.150 nan 0.000 0.444 13 E N -0.829 119.388 120.200 0.028 0.000 2.106 13 E HA -0.233 4.317 4.350 0.333 0.000 0.192 13 E C 2.229 178.890 176.600 0.101 0.000 0.984 13 E CA 1.259 57.705 56.400 0.078 0.000 0.806 13 E CB -0.131 29.596 29.700 0.045 0.000 0.750 13 E HN 0.817 nan 8.360 nan 0.000 0.458 14 Q N 0.967 120.799 119.800 0.054 0.000 2.046 14 Q HA -0.172 4.368 4.340 0.333 0.000 0.200 14 Q C 2.104 178.151 176.000 0.078 0.000 0.975 14 Q CA 1.270 57.105 55.803 0.052 0.000 0.836 14 Q CB 0.110 28.860 28.738 0.020 0.000 0.896 14 Q HN 0.120 nan 8.270 nan 0.000 0.428 15 R N -0.593 119.953 120.500 0.077 0.000 2.096 15 R HA -0.168 4.372 4.340 0.333 0.000 0.235 15 R C 2.527 178.929 176.300 0.169 0.000 1.127 15 R CA 1.468 57.628 56.100 0.100 0.000 0.968 15 R CB -0.545 29.797 30.300 0.071 0.000 0.861 15 R HN 0.474 nan 8.270 nan 0.000 0.440 16 H N 0.833 119.974 119.070 0.118 0.000 2.353 16 H HA -0.145 4.615 4.556 0.339 0.000 0.300 16 H C 2.048 177.487 175.328 0.186 0.000 1.090 16 H CA 1.810 57.965 56.048 0.178 0.000 1.327 16 H CB 0.253 30.094 29.762 0.131 0.000 1.383 16 H HN 0.294 nan 8.280 nan 0.000 0.508 17 Q N 0.584 120.447 119.800 0.106 0.000 2.119 17 Q HA -0.144 4.396 4.340 0.333 0.000 0.201 17 Q C 1.965 177.973 176.000 0.013 0.000 0.972 17 Q CA 1.518 57.343 55.803 0.036 0.000 0.847 17 Q CB 0.127 28.908 28.738 0.071 0.000 0.903 17 Q HN 0.595 nan 8.270 nan 0.000 0.433 18 E N -0.107 120.132 120.200 0.065 0.000 2.106 18 E HA -0.188 4.361 4.350 0.333 0.000 0.192 18 E C 1.604 178.286 176.600 0.137 0.000 0.984 18 E CA 1.081 57.533 56.400 0.086 0.000 0.806 18 E CB -0.342 29.417 29.700 0.098 0.000 0.750 18 E HN 0.567 nan 8.360 nan 0.000 0.458 19 W N 1.336 122.609 121.300 -0.045 0.000 2.379 19 W HA -0.160 4.684 4.660 0.306 0.000 0.307 19 W C 1.543 178.060 176.519 -0.003 0.000 1.200 19 W CA 0.886 58.219 57.345 -0.019 0.000 1.297 19 W CB -0.205 29.215 29.460 -0.067 0.000 1.140 19 W HN 0.052 nan 8.180 nan 0.000 0.507 20 L N 0.769 121.778 121.223 -0.356 0.000 2.131 20 L HA -0.225 4.315 4.340 0.333 0.000 0.210 20 L C 2.862 179.559 176.870 -0.288 0.000 1.092 20 L CA 1.503 56.086 54.840 -0.428 0.000 0.759 20 L CB -0.784 41.104 42.059 -0.284 0.000 0.903 20 L HN 0.016 nan 8.230 nan 0.000 0.435 21 R N -0.161 120.250 120.500 -0.149 0.000 2.081 21 R HA -0.235 4.305 4.340 0.333 0.000 0.235 21 R C 2.355 178.592 176.300 -0.105 0.000 1.131 21 R CA 1.733 57.779 56.100 -0.090 0.000 0.960 21 R CB -0.342 29.948 30.300 -0.017 0.000 0.856 21 R HN 0.269 nan 8.270 nan 0.000 0.436 22 F N 0.464 120.275 119.950 -0.232 0.000 2.113 22 F HA -0.181 4.466 4.527 0.201 0.000 0.297 22 F C 1.855 177.455 175.800 -0.332 0.000 1.103 22 F CA 1.474 59.335 58.000 -0.231 0.000 1.248 22 F CB -0.296 38.590 39.000 -0.189 0.000 0.999 22 F HN -0.193 nan 8.300 nan 0.000 0.475 23 V N 0.806 120.339 119.914 -0.635 0.000 2.324 23 V HA -0.339 3.981 4.120 0.333 0.000 0.250 23 V C 1.967 177.788 176.094 -0.455 0.000 1.060 23 V CA 2.328 64.235 62.300 -0.655 0.000 1.042 23 V CB -0.768 30.656 31.823 -0.664 0.000 0.650 23 V HN 0.355 nan 8.190 nan 0.000 0.450 24 D N -0.493 119.700 120.400 -0.345 0.000 2.183 24 D HA -0.080 4.759 4.640 0.333 0.000 0.203 24 D C 1.922 178.093 176.300 -0.216 0.000 0.969 24 D CA 0.795 54.658 54.000 -0.227 0.000 0.842 24 D CB -0.173 40.528 40.800 -0.165 0.000 0.957 24 D HN 0.366 nan 8.370 nan 0.000 0.484 25 L N 0.531 121.595 121.223 -0.265 0.000 2.027 25 L HA -0.091 4.449 4.340 0.333 0.000 0.206 25 L C 2.042 178.755 176.870 -0.262 0.000 1.074 25 L CA 1.223 55.929 54.840 -0.224 0.000 0.745 25 L CB -0.520 41.420 42.059 -0.199 0.000 0.898 25 L HN -0.011 nan 8.230 nan 0.000 0.433 26 L N -0.150 120.806 121.223 -0.444 0.000 2.093 26 L HA -0.200 4.339 4.340 0.333 0.000 0.208 26 L C 2.540 179.352 176.870 -0.096 0.000 1.085 26 L CA 1.970 56.598 54.840 -0.354 0.000 0.755 26 L CB -0.879 40.820 42.059 -0.600 0.000 0.904 26 L HN 0.386 nan 8.230 nan 0.000 0.435 27 K N -0.322 120.014 120.400 -0.107 0.000 2.044 27 K HA -0.254 4.265 4.320 0.333 0.000 0.210 27 K C 1.859 178.466 176.600 0.011 0.000 1.049 27 K CA 2.359 58.633 56.287 -0.021 0.000 0.927 27 K CB -0.246 32.199 32.500 -0.093 0.000 0.713 27 K HN 0.531 nan 8.250 nan 0.000 0.443 28 N N -0.193 118.481 118.700 -0.044 0.000 2.244 28 N HA -0.099 4.840 4.740 0.333 0.000 0.183 28 N C 1.690 177.193 175.510 -0.011 0.000 1.016 28 N CA 0.835 53.868 53.050 -0.028 0.000 0.866 28 N CB -0.077 38.380 38.487 -0.050 0.000 0.980 28 N HN 0.281 nan 8.380 nan 0.000 0.430 29 A N 0.399 123.195 122.820 -0.039 0.000 1.902 29 A HA -0.163 4.356 4.320 0.333 0.000 0.217 29 A C 1.671 179.269 177.584 0.022 0.000 1.181 29 A CA 1.167 53.175 52.037 -0.048 0.000 0.623 29 A CB -0.917 18.008 19.000 -0.125 0.000 0.818 29 A HN 0.309 nan 8.150 nan 0.000 0.443 30 Y N 0.244 120.541 120.300 -0.004 0.000 2.165 30 Y HA -0.247 4.412 4.550 0.183 0.000 0.286 30 Y C 2.742 178.629 175.900 -0.023 0.000 1.155 30 Y CA 2.017 60.076 58.100 -0.069 0.000 1.164 30 Y CB -0.435 37.903 38.460 -0.203 0.000 0.978 30 Y HN 0.430 nan 8.280 nan 0.000 0.513 31 Q N -0.505 119.371 119.800 0.127 0.000 2.226 31 Q HA -0.164 4.375 4.340 0.333 0.000 0.204 31 Q C 1.064 177.101 176.000 0.063 0.000 0.975 31 Q CA 1.221 57.063 55.803 0.066 0.000 0.866 31 Q CB -0.091 28.663 28.738 0.028 0.000 0.915 31 Q HN 0.478 nan 8.270 nan 0.000 0.440 32 N N 0.145 118.884 118.700 0.066 0.000 2.203 32 N HA -0.007 4.933 4.740 0.333 0.000 0.207 32 N C -0.763 174.785 175.510 0.063 0.000 1.130 32 N CA 0.258 53.336 53.050 0.046 0.000 0.861 32 N CB 0.889 39.386 38.487 0.016 0.000 1.005 32 N HN 0.036 nan 8.380 nan 0.000 0.507 33 D N 0.144 120.631 120.400 0.144 0.000 2.870 33 D HA -0.158 4.681 4.640 0.333 0.000 0.228 33 D C 0.321 176.605 176.300 -0.026 0.000 1.147 33 D CA 0.499 54.594 54.000 0.158 0.000 0.757 33 D CB -1.272 39.584 40.800 0.093 0.000 1.091 33 D HN 0.338 nan 8.370 nan 0.000 0.429 34 L N -0.390 120.825 121.223 -0.014 0.000 2.857 34 L HA 0.170 4.710 4.340 0.333 0.000 0.249 34 L C 1.906 178.662 176.870 -0.189 0.000 1.172 34 L CA -0.294 54.474 54.840 -0.119 0.000 0.980 34 L CB -0.062 41.957 42.059 -0.066 0.000 1.299 34 L HN 0.295 nan 8.230 nan 0.000 0.535 35 H N -2.105 116.799 119.070 -0.277 0.000 2.353 35 H HA -0.151 4.597 4.556 0.319 0.000 0.300 35 H C 2.101 177.265 175.328 -0.273 0.000 1.090 35 H CA 0.918 56.684 56.048 -0.470 0.000 1.327 35 H CB -0.033 29.072 29.762 -1.094 0.000 1.383 35 H HN 0.084 nan 8.280 nan 0.000 0.508 36 L N 1.081 121.999 121.223 -0.508 0.000 1.994 36 L HA -0.046 4.493 4.340 0.333 0.000 0.208 36 L C -0.388 176.397 176.870 -0.142 0.000 1.071 36 L CA 1.748 56.440 54.840 -0.248 0.000 0.745 36 L CB -1.824 40.083 42.059 -0.253 0.000 0.892 36 L HN 0.357 nan 8.230 nan 0.000 0.431 37 P HA -0.154 nan 4.420 nan 0.000 0.217 37 P C 2.022 179.288 177.300 -0.056 0.000 1.150 37 P CA 0.945 63.995 63.100 -0.084 0.000 0.832 37 P CB -0.052 31.599 31.700 -0.081 0.000 0.787 38 L N -0.784 120.396 121.223 -0.072 0.000 2.046 38 L HA -0.103 4.437 4.340 0.333 0.000 0.208 38 L C 2.302 179.184 176.870 0.019 0.000 1.077 38 L CA 1.713 56.535 54.840 -0.030 0.000 0.747 38 L CB -1.356 40.666 42.059 -0.060 0.000 0.896 38 L HN -0.164 nan 8.230 nan 0.000 0.432 39 L N -0.768 120.459 121.223 0.006 0.000 2.141 39 L HA -0.186 4.353 4.340 0.333 0.000 0.209 39 L C 2.104 179.004 176.870 0.050 0.000 1.094 39 L CA 1.476 56.355 54.840 0.064 0.000 0.763 39 L CB -0.634 41.462 42.059 0.061 0.000 0.908 39 L HN 0.414 nan 8.230 nan 0.000 0.437 40 N N -0.281 118.429 118.700 0.016 0.000 2.270 40 N HA -0.174 4.766 4.740 0.333 0.000 0.181 40 N C 1.749 177.271 175.510 0.019 0.000 1.016 40 N CA 0.549 53.606 53.050 0.013 0.000 0.870 40 N CB 0.049 38.533 38.487 -0.005 0.000 0.979 40 N HN 0.149 nan 8.380 nan 0.000 0.431 41 L N 0.540 121.776 121.223 0.021 0.000 2.044 41 L HA 0.017 4.557 4.340 0.333 0.000 0.205 41 L C 1.839 178.733 176.870 0.041 0.000 1.075 41 L CA 1.498 56.353 54.840 0.025 0.000 0.747 41 L CB -0.208 41.864 42.059 0.023 0.000 0.903 41 L HN 0.136 nan 8.230 nan 0.000 0.435 42 M N -0.798 118.844 119.600 0.070 0.000 2.349 42 M HA 0.113 4.793 4.480 0.333 0.000 0.266 42 M C 0.651 176.977 176.300 0.043 0.000 1.076 42 M CA 0.796 56.146 55.300 0.083 0.000 1.126 42 M CB -0.683 32.034 32.600 0.196 0.000 1.392 42 M HN 0.104 nan 8.290 nan 0.000 0.440 43 L N 0.026 121.277 121.223 0.048 0.000 2.322 43 L HA 0.372 4.912 4.340 0.333 0.000 0.269 43 L C 0.631 177.514 176.870 0.021 0.000 1.012 43 L CA -0.795 54.063 54.840 0.029 0.000 0.815 43 L CB 1.927 44.016 42.059 0.051 0.000 1.295 43 L HN 0.114 nan 8.230 nan 0.000 0.438 44 T N -2.627 111.935 114.554 0.013 0.000 2.874 44 T HA 0.297 4.847 4.350 0.333 0.000 0.281 44 T C -2.072 172.637 174.700 0.015 0.000 0.994 44 T CA -1.720 60.386 62.100 0.011 0.000 1.015 44 T CB 1.429 70.300 68.868 0.005 0.000 1.028 44 T HN 0.302 nan 8.240 nan 0.000 0.523 45 P HA -0.076 nan 4.420 nan 0.000 0.216 45 P C 0.951 178.260 177.300 0.015 0.000 1.153 45 P CA 1.030 64.138 63.100 0.014 0.000 0.858 45 P CB -0.022 31.684 31.700 0.011 0.000 0.789 46 D N -0.677 119.730 120.400 0.012 0.000 2.178 46 D HA -0.142 4.697 4.640 0.333 0.000 0.201 46 D C 1.869 178.178 176.300 0.014 0.000 0.980 46 D CA 1.061 55.068 54.000 0.011 0.000 0.842 46 D CB -0.461 40.343 40.800 0.007 0.000 0.948 46 D HN 0.334 nan 8.370 nan 0.000 0.472 47 E N 0.206 120.415 120.200 0.015 0.000 2.072 47 E HA -0.054 4.495 4.350 0.333 0.000 0.190 47 E C 2.203 178.822 176.600 0.032 0.000 0.982 47 E CA 0.506 56.918 56.400 0.019 0.000 0.803 47 E CB 0.124 29.833 29.700 0.015 0.000 0.755 47 E HN 0.204 nan 8.360 nan 0.000 0.453 48 R N 0.737 121.258 120.500 0.034 0.000 2.081 48 R HA -0.169 4.370 4.340 0.333 0.000 0.235 48 R C 2.351 178.674 176.300 0.038 0.000 1.131 48 R CA 1.400 57.526 56.100 0.043 0.000 0.960 48 R CB -0.238 30.087 30.300 0.041 0.000 0.856 48 R HN 0.213 nan 8.270 nan 0.000 0.436 49 E N 0.746 120.963 120.200 0.029 0.000 2.051 49 E HA -0.200 4.349 4.350 0.333 0.000 0.192 49 E C 1.998 178.614 176.600 0.026 0.000 0.991 49 E CA 1.276 57.691 56.400 0.025 0.000 0.799 49 E CB -0.047 29.664 29.700 0.018 0.000 0.748 49 E HN 0.366 nan 8.360 nan 0.000 0.449 50 A N 0.833 123.667 122.820 0.024 0.000 1.908 50 A HA -0.180 4.340 4.320 0.333 0.000 0.218 50 A C 2.200 179.804 177.584 0.032 0.000 1.181 50 A CA 1.326 53.377 52.037 0.024 0.000 0.627 50 A CB -0.724 18.288 19.000 0.019 0.000 0.818 50 A HN 0.319 nan 8.150 nan 0.000 0.445 51 L N -0.777 120.471 121.223 0.042 0.000 2.083 51 L HA -0.121 4.419 4.340 0.333 0.000 0.209 51 L C 2.827 179.728 176.870 0.052 0.000 1.083 51 L CA 1.032 55.905 54.840 0.056 0.000 0.752 51 L CB -0.758 41.346 42.059 0.075 0.000 0.899 51 L HN 0.499 nan 8.230 nan 0.000 0.433 52 G N -0.906 107.922 108.800 0.047 0.000 2.418 52 G HA2 -0.229 3.931 3.960 0.333 0.000 0.217 52 G HA3 -0.229 3.931 3.960 0.333 0.000 0.217 52 G C 1.584 176.503 174.900 0.032 0.000 1.158 52 G CA 1.271 46.395 45.100 0.041 0.000 0.771 52 G HN 0.278 nan 8.290 nan 0.000 0.545 53 T N 0.541 115.112 114.554 0.028 0.000 2.821 53 T HA -0.051 4.499 4.350 0.333 0.000 0.267 53 T C 2.496 177.209 174.700 0.022 0.000 1.046 53 T CA 0.987 63.100 62.100 0.022 0.000 1.139 53 T CB -0.116 68.762 68.868 0.018 0.000 0.871 53 T HN 0.261 nan 8.240 nan 0.000 0.454 54 R N 0.456 120.973 120.500 0.028 0.000 2.096 54 R HA -0.035 4.505 4.340 0.333 0.000 0.235 54 R C 2.479 178.798 176.300 0.032 0.000 1.127 54 R CA 0.930 57.047 56.100 0.030 0.000 0.968 54 R CB -0.718 29.603 30.300 0.036 0.000 0.861 54 R HN 0.237 nan 8.270 nan 0.000 0.440 55 V N 1.158 121.093 119.914 0.036 0.000 2.343 55 V HA -0.256 4.064 4.120 0.333 0.000 0.247 55 V C 2.433 178.538 176.094 0.017 0.000 1.051 55 V CA 1.635 63.953 62.300 0.031 0.000 1.036 55 V CB -0.473 31.371 31.823 0.035 0.000 0.654 55 V HN 0.270 nan 8.190 nan 0.000 0.451 56 R N -0.241 120.269 120.500 0.016 0.000 2.073 56 R HA -0.083 4.457 4.340 0.333 0.000 0.234 56 R C 2.197 178.502 176.300 0.007 0.000 1.134 56 R CA 1.685 57.791 56.100 0.009 0.000 0.952 56 R CB -0.762 29.543 30.300 0.009 0.000 0.850 56 R HN 0.476 nan 8.270 nan 0.000 0.433 57 I N 0.326 120.903 120.570 0.011 0.000 2.127 57 I HA -0.270 4.100 4.170 0.333 0.000 0.241 57 I C 2.430 178.553 176.117 0.010 0.000 1.075 57 I CA 1.204 62.510 61.300 0.010 0.000 1.334 57 I CB -0.445 37.562 38.000 0.012 0.000 1.040 57 I HN -0.104 nan 8.210 nan 0.000 0.405 58 V N 0.786 120.709 119.914 0.014 0.000 2.332 58 V HA -0.336 3.984 4.120 0.333 0.000 0.248 58 V C 2.511 178.607 176.094 0.004 0.000 1.055 58 V CA 2.305 64.614 62.300 0.014 0.000 1.038 58 V CB -0.732 31.106 31.823 0.026 0.000 0.651 58 V HN 0.514 nan 8.190 nan 0.000 0.450 59 E N -0.087 120.111 120.200 -0.003 0.000 2.058 59 E HA -0.262 4.288 4.350 0.333 0.000 0.194 59 E C 2.222 178.815 176.600 -0.011 0.000 0.997 59 E CA 1.541 57.932 56.400 -0.015 0.000 0.801 59 E CB -0.049 29.641 29.700 -0.017 0.000 0.746 59 E HN 0.574 nan 8.360 nan 0.000 0.450 60 E N 0.425 120.622 120.200 -0.005 0.000 2.150 60 E HA -0.142 4.408 4.350 0.333 0.000 0.193 60 E C 2.312 178.911 176.600 -0.002 0.000 0.985 60 E CA 0.603 57.000 56.400 -0.004 0.000 0.814 60 E CB -0.147 29.552 29.700 -0.002 0.000 0.752 60 E HN 0.418 nan 8.360 nan 0.000 0.466 61 L N 0.286 121.509 121.223 0.001 0.000 2.093 61 L HA -0.134 4.406 4.340 0.333 0.000 0.208 61 L C 2.527 179.397 176.870 0.001 0.000 1.085 61 L CA 0.743 55.585 54.840 0.003 0.000 0.755 61 L CB -0.361 41.703 42.059 0.007 0.000 0.904 61 L HN 0.101 nan 8.230 nan 0.000 0.435 62 L N -0.597 120.626 121.223 -0.001 0.000 2.141 62 L HA -0.175 4.365 4.340 0.333 0.000 0.209 62 L C 2.803 179.669 176.870 -0.008 0.000 1.094 62 L CA 0.964 55.801 54.840 -0.004 0.000 0.763 62 L CB -0.438 41.615 42.059 -0.010 0.000 0.908 62 L HN 0.257 nan 8.230 nan 0.000 0.437 63 R N 0.624 121.118 120.500 -0.010 0.000 2.075 63 R HA -0.109 4.430 4.340 0.333 0.000 0.232 63 R C 1.427 177.723 176.300 -0.007 0.000 1.126 63 R CA 1.258 57.352 56.100 -0.011 0.000 0.963 63 R CB -0.229 30.063 30.300 -0.013 0.000 0.858 63 R HN 0.364 nan 8.270 nan 0.000 0.435 64 G N 0.614 109.412 108.800 -0.004 0.000 2.160 64 G HA2 -0.334 3.826 3.960 0.333 0.000 0.251 64 G HA3 -0.334 3.826 3.960 0.333 0.000 0.251 64 G C 0.473 175.371 174.900 -0.003 0.000 1.008 64 G CA 0.785 45.884 45.100 -0.003 0.000 0.724 64 G HN 0.554 nan 8.290 nan 0.000 0.514 65 E N -0.215 119.982 120.200 -0.004 0.000 2.086 65 E HA 0.220 4.769 4.350 0.333 0.000 0.190 65 E C 1.643 178.242 176.600 -0.002 0.000 0.975 65 E CA 0.702 57.100 56.400 -0.003 0.000 0.813 65 E CB -0.062 29.636 29.700 -0.005 0.000 0.768 65 E HN 0.625 nan 8.360 nan 0.000 0.457 66 M N 1.219 120.818 119.600 -0.002 0.000 2.277 66 M HA 0.239 4.918 4.480 0.333 0.000 0.350 66 M C 0.206 176.506 176.300 -0.000 0.000 1.180 66 M CA -0.666 54.634 55.300 -0.001 0.000 1.103 66 M CB 1.751 34.350 32.600 -0.001 0.000 1.577 66 M HN 0.055 nan 8.290 nan 0.000 0.459 67 S N 1.703 117.403 115.700 -0.000 0.000 2.614 67 S HA 0.162 4.832 4.470 0.333 0.000 0.265 67 S C 0.656 175.257 174.600 0.001 0.000 1.303 67 S CA -0.601 57.599 58.200 0.000 0.000 1.000 67 S CB 1.045 64.245 63.200 0.000 0.000 0.935 67 S HN 0.806 nan 8.310 nan 0.000 0.551 68 Q N 0.680 120.480 119.800 0.001 0.000 2.124 68 Q HA -0.175 4.365 4.340 0.333 0.000 0.202 68 Q C 2.461 178.461 176.000 0.001 0.000 0.977 68 Q CA 1.725 57.529 55.803 0.002 0.000 0.850 68 Q CB -0.283 28.456 28.738 0.002 0.000 0.901 68 Q HN 0.880 nan 8.270 nan 0.000 0.429 69 R N 0.669 121.170 120.500 0.001 0.000 2.092 69 R HA -0.131 4.409 4.340 0.333 0.000 0.231 69 R C 1.872 178.173 176.300 0.001 0.000 1.119 69 R CA 1.629 57.729 56.100 0.001 0.000 0.970 69 R CB -0.335 29.966 30.300 0.001 0.000 0.864 69 R HN 0.237 nan 8.270 nan 0.000 0.440 70 E N 1.196 121.396 120.200 0.001 0.000 2.110 70 E HA -0.144 4.406 4.350 0.333 0.000 0.193 70 E C 2.097 178.697 176.600 0.001 0.000 0.988 70 E CA 0.874 57.274 56.400 0.001 0.000 0.804 70 E CB -0.028 29.672 29.700 0.000 0.000 0.745 70 E HN 0.439 nan 8.360 nan 0.000 0.458 71 L N 0.905 122.129 121.223 0.001 0.000 2.046 71 L HA -0.196 4.343 4.340 0.333 0.000 0.208 71 L C 2.787 179.659 176.870 0.002 0.000 1.077 71 L CA 1.643 56.484 54.840 0.002 0.000 0.747 71 L CB -0.391 41.669 42.059 0.002 0.000 0.896 71 L HN 0.216 nan 8.230 nan 0.000 0.432 72 K N 0.000 120.401 120.400 0.002 0.000 2.026 72 K HA -0.208 4.311 4.320 0.333 0.000 0.208 72 K C 1.796 178.398 176.600 0.002 0.000 1.048 72 K CA 1.688 57.977 56.287 0.002 0.000 0.929 72 K CB -0.059 32.442 32.500 0.002 0.000 0.713 72 K HN 0.316 nan 8.250 nan 0.000 0.439 73 N N 0.530 119.231 118.700 0.002 0.000 2.120 73 N HA -0.176 4.764 4.740 0.333 0.000 0.188 73 N C 2.139 177.650 175.510 0.002 0.000 1.024 73 N CA 1.855 54.906 53.050 0.002 0.000 0.852 73 N CB -0.336 38.152 38.487 0.001 0.000 1.003 73 N HN 0.533 nan 8.380 nan 0.000 0.424 74 E N 1.482 121.683 120.200 0.002 0.000 2.046 74 E HA 0.009 4.559 4.350 0.333 0.000 0.190 74 E C 2.108 178.709 176.600 0.003 0.000 0.982 74 E CA 0.881 57.282 56.400 0.002 0.000 0.800 74 E CB -0.677 29.024 29.700 0.001 0.000 0.756 74 E HN 0.330 nan 8.360 nan 0.000 0.449 75 L N -1.564 119.661 121.223 0.003 0.000 2.585 75 L HA 0.413 4.953 4.340 0.333 0.000 0.226 75 L C 2.198 179.071 176.870 0.005 0.000 1.113 75 L CA 0.449 55.292 54.840 0.004 0.000 0.876 75 L CB 0.342 42.404 42.059 0.005 0.000 1.072 75 L HN 0.556 nan 8.230 nan 0.000 0.468 76 G N 0.646 109.448 108.800 0.004 0.000 2.205 76 G HA2 -0.305 3.855 3.960 0.333 0.000 0.261 76 G HA3 -0.305 3.855 3.960 0.333 0.000 0.261 76 G C 0.466 175.369 174.900 0.004 0.000 0.980 76 G CA 0.104 45.206 45.100 0.004 0.000 0.632 76 G HN 0.528 nan 8.290 nan 0.000 0.533 77 A N 0.607 123.430 122.820 0.005 0.000 2.440 77 A HA 0.697 5.217 4.320 0.333 0.000 0.251 77 A C 1.190 178.776 177.584 0.004 0.000 1.089 77 A CA 0.919 52.959 52.037 0.005 0.000 0.779 77 A CB 0.438 19.442 19.000 0.006 0.000 1.022 77 A HN 1.750 nan 8.150 nan 0.000 0.492 78 G N 0.492 109.293 108.800 0.003 0.000 2.606 78 G HA2 0.384 4.544 3.960 0.333 0.000 0.252 78 G HA3 0.384 4.544 3.960 0.333 0.000 0.252 78 G C 0.927 175.828 174.900 0.002 0.000 1.206 78 G CA -0.577 44.524 45.100 0.002 0.000 0.861 78 G HN 0.549 nan 8.290 nan 0.000 0.561 79 I N 1.344 121.915 120.570 0.001 0.000 2.264 79 I HA -0.219 4.151 4.170 0.333 0.000 0.248 79 I C 3.105 179.223 176.117 0.001 0.000 1.111 79 I CA 1.702 63.003 61.300 0.001 0.000 1.382 79 I CB -1.407 36.593 38.000 0.001 0.000 1.060 79 I HN 0.553 nan 8.210 nan 0.000 0.418 80 A N 0.410 123.230 122.820 0.000 0.000 1.908 80 A HA -0.230 4.290 4.320 0.333 0.000 0.218 80 A C 2.452 180.036 177.584 0.000 0.000 1.181 80 A CA 2.564 54.600 52.037 -0.001 0.000 0.627 80 A CB -1.084 17.916 19.000 -0.001 0.000 0.818 80 A HN 0.417 nan 8.150 nan 0.000 0.445 81 T N 0.160 114.715 114.554 0.001 0.000 2.737 81 T HA -0.077 4.473 4.350 0.333 0.000 0.265 81 T C 1.789 176.492 174.700 0.004 0.000 1.038 81 T CA 1.540 63.642 62.100 0.003 0.000 1.144 81 T CB -0.402 68.468 68.868 0.004 0.000 0.866 81 T HN 0.432 nan 8.240 nan 0.000 0.434 82 I N 1.157 121.729 120.570 0.004 0.000 2.286 82 I HA -0.175 4.195 4.170 0.333 0.000 0.248 82 I C 2.662 178.781 176.117 0.005 0.000 1.115 82 I CA 1.078 62.381 61.300 0.005 0.000 1.392 82 I CB -0.596 37.407 38.000 0.004 0.000 1.065 82 I HN 0.243 nan 8.210 nan 0.000 0.418 83 T N 0.359 114.915 114.554 0.003 0.000 2.746 83 T HA -0.138 4.412 4.350 0.333 0.000 0.267 83 T C 2.021 176.723 174.700 0.002 0.000 1.039 83 T CA 1.159 63.261 62.100 0.002 0.000 1.142 83 T CB -0.204 68.664 68.868 0.000 0.000 0.866 83 T HN 0.302 nan 8.240 nan 0.000 0.444 84 R N 0.494 120.995 120.500 0.002 0.000 2.091 84 R HA -0.052 4.488 4.340 0.333 0.000 0.238 84 R C 2.883 179.186 176.300 0.005 0.000 1.136 84 R CA 1.383 57.484 56.100 0.001 0.000 0.959 84 R CB -0.807 29.493 30.300 -0.001 0.000 0.856 84 R HN 0.445 nan 8.270 nan 0.000 0.437 85 G N 0.068 108.872 108.800 0.008 0.000 2.459 85 G HA2 -0.328 3.832 3.960 0.333 0.000 0.217 85 G HA3 -0.328 3.832 3.960 0.333 0.000 0.217 85 G C 1.442 176.350 174.900 0.013 0.000 1.183 85 G CA 0.999 46.107 45.100 0.013 0.000 0.776 85 G HN 0.348 nan 8.290 nan 0.000 0.552 86 S N 0.566 116.272 115.700 0.010 0.000 2.359 86 S HA -0.161 4.508 4.470 0.333 0.000 0.224 86 S C 2.235 176.841 174.600 0.010 0.000 1.035 86 S CA 1.953 60.159 58.200 0.009 0.000 1.018 86 S CB -0.537 62.667 63.200 0.007 0.000 0.876 86 S HN 0.610 nan 8.310 nan 0.000 0.448 87 N N 0.133 118.838 118.700 0.007 0.000 2.142 87 N HA -0.039 4.901 4.740 0.333 0.000 0.186 87 N C 1.872 177.387 175.510 0.008 0.000 1.023 87 N CA 1.390 54.443 53.050 0.006 0.000 0.852 87 N CB -0.157 38.331 38.487 0.002 0.000 0.998 87 N HN 0.309 nan 8.380 nan 0.000 0.424 88 S N 0.883 116.589 115.700 0.010 0.000 2.383 88 S HA -0.054 4.616 4.470 0.333 0.000 0.227 88 S C 1.833 176.446 174.600 0.023 0.000 1.026 88 S CA 0.494 58.703 58.200 0.015 0.000 0.981 88 S CB -0.174 63.035 63.200 0.016 0.000 0.818 88 S HN 0.203 nan 8.310 nan 0.000 0.472 89 L N 1.990 123.227 121.223 0.024 0.000 2.056 89 L HA 0.007 4.546 4.340 0.333 0.000 0.207 89 L C 1.966 178.851 176.870 0.026 0.000 1.078 89 L CA 1.773 56.630 54.840 0.029 0.000 0.749 89 L CB -0.440 41.635 42.059 0.027 0.000 0.901 89 L HN 0.097 nan 8.230 nan 0.000 0.433 90 K N -0.785 119.626 120.400 0.019 0.000 2.147 90 K HA -0.068 4.452 4.320 0.333 0.000 0.205 90 K C 1.875 178.484 176.600 0.016 0.000 1.049 90 K CA 1.171 57.467 56.287 0.016 0.000 0.936 90 K CB -0.264 32.242 32.500 0.011 0.000 0.722 90 K HN 0.449 nan 8.250 nan 0.000 0.446 91 A N 1.122 123.952 122.820 0.016 0.000 2.169 91 A HA 0.219 4.738 4.320 0.333 0.000 0.212 91 A C 1.000 178.597 177.584 0.022 0.000 1.153 91 A CA 0.328 52.374 52.037 0.015 0.000 0.756 91 A CB -0.092 18.915 19.000 0.011 0.000 0.813 91 A HN 0.269 nan 8.150 nan 0.000 0.471 92 A N 0.725 123.562 122.820 0.029 0.000 2.366 92 A HA 0.540 5.060 4.320 0.333 0.000 0.249 92 A C -2.331 175.275 177.584 0.036 0.000 1.084 92 A CA -1.215 50.845 52.037 0.038 0.000 0.794 92 A CB -0.460 18.570 19.000 0.051 0.000 1.034 92 A HN 0.217 nan 8.150 nan 0.000 0.491 93 P HA 0.122 nan 4.420 nan 0.000 0.265 93 P C 1.017 178.341 177.300 0.040 0.000 1.193 93 P CA -0.242 62.877 63.100 0.032 0.000 0.765 93 P CB 0.482 32.199 31.700 0.027 0.000 0.823 94 V N 3.139 123.074 119.914 0.034 0.000 2.324 94 V HA -0.268 4.052 4.120 0.333 0.000 0.250 94 V C 2.346 178.472 176.094 0.055 0.000 1.060 94 V CA 2.271 64.595 62.300 0.040 0.000 1.042 94 V CB -1.041 30.799 31.823 0.030 0.000 0.650 94 V HN 0.711 nan 8.190 nan 0.000 0.450 95 E N 0.438 120.667 120.200 0.048 0.000 2.153 95 E HA -0.262 4.288 4.350 0.333 0.000 0.194 95 E C 2.199 178.860 176.600 0.102 0.000 0.988 95 E CA 1.718 58.154 56.400 0.059 0.000 0.811 95 E CB -0.565 29.149 29.700 0.025 0.000 0.746 95 E HN 0.541 nan 8.360 nan 0.000 0.466 96 L N 1.130 122.409 121.223 0.094 0.000 2.044 96 L HA -0.004 4.535 4.340 0.333 0.000 0.205 96 L C 2.869 179.862 176.870 0.206 0.000 1.075 96 L CA 1.668 56.601 54.840 0.155 0.000 0.747 96 L CB -0.445 41.678 42.059 0.107 0.000 0.903 96 L HN -0.027 nan 8.230 nan 0.000 0.435 97 R N -0.859 119.719 120.500 0.129 0.000 2.083 97 R HA -0.202 4.338 4.340 0.333 0.000 0.237 97 R C 2.334 178.695 176.300 0.101 0.000 1.137 97 R CA 2.077 58.237 56.100 0.100 0.000 0.951 97 R CB -0.223 30.115 30.300 0.064 0.000 0.851 97 R HN 0.547 nan 8.270 nan 0.000 0.434 98 Q N -1.201 118.665 119.800 0.110 0.000 2.084 98 Q HA -0.237 4.302 4.340 0.333 0.000 0.202 98 Q C 1.727 177.808 176.000 0.134 0.000 0.978 98 Q CA 1.829 57.691 55.803 0.098 0.000 0.844 98 Q CB -0.302 28.490 28.738 0.090 0.000 0.898 98 Q HN 0.478 nan 8.270 nan 0.000 0.426 99 W N 1.201 122.501 121.300 0.001 0.000 2.358 99 W HA -0.138 4.712 4.660 0.318 0.000 0.303 99 W C 1.520 178.038 176.519 -0.001 0.000 1.208 99 W CA 1.161 58.504 57.345 -0.002 0.000 1.274 99 W CB -0.221 29.237 29.460 -0.004 0.000 1.138 99 W HN 0.029 nan 8.180 nan 0.000 0.515 100 L N 0.397 121.642 121.223 0.037 0.000 2.046 100 L HA -0.234 4.305 4.340 0.333 0.000 0.208 100 L C 2.425 179.184 176.870 -0.185 0.000 1.077 100 L CA 1.895 56.637 54.840 -0.163 0.000 0.747 100 L CB -0.895 41.176 42.059 0.020 0.000 0.896 100 L HN 0.041 nan 8.230 nan 0.000 0.432 101 E N -0.029 120.119 120.200 -0.087 0.000 2.077 101 E HA -0.244 4.306 4.350 0.333 0.000 0.193 101 E C 2.053 178.581 176.600 -0.121 0.000 0.989 101 E CA 1.337 57.691 56.400 -0.078 0.000 0.800 101 E CB -0.056 29.626 29.700 -0.031 0.000 0.746 101 E HN 0.559 nan 8.360 nan 0.000 0.452 102 E N 0.260 120.367 120.200 -0.155 0.000 2.072 102 E HA -0.158 4.392 4.350 0.333 0.000 0.191 102 E C 2.363 178.814 176.600 -0.249 0.000 0.985 102 E CA 1.610 57.909 56.400 -0.170 0.000 0.801 102 E CB -0.000 29.616 29.700 -0.140 0.000 0.750 102 E HN 0.275 nan 8.360 nan 0.000 0.452 103 V N -1.494 118.164 119.914 -0.427 0.000 2.825 103 V HA 0.016 4.336 4.120 0.333 0.000 0.246 103 V C 1.905 177.831 176.094 -0.280 0.000 1.068 103 V CA 0.768 62.814 62.300 -0.422 0.000 1.088 103 V CB -0.305 31.063 31.823 -0.757 0.000 0.733 103 V HN 0.136 nan 8.190 nan 0.000 0.468 104 L N 0.040 121.116 121.223 -0.245 0.000 2.307 104 L HA 0.317 4.857 4.340 0.333 0.000 0.211 104 L C 0.895 177.705 176.870 -0.101 0.000 1.099 104 L CA 0.437 55.187 54.840 -0.150 0.000 0.816 104 L CB 0.001 41.985 42.059 -0.126 0.000 0.952 104 L HN 0.250 nan 8.230 nan 0.000 0.455 105 L N 0.400 121.564 121.223 -0.099 0.000 2.343 105 L HA 0.324 4.864 4.340 0.333 0.000 0.275 105 L C 0.029 176.861 176.870 -0.063 0.000 1.056 105 L CA -0.787 54.013 54.840 -0.066 0.000 0.804 105 L CB 1.096 43.122 42.059 -0.055 0.000 1.203 105 L HN -0.060 nan 8.230 nan 0.000 0.440 106 K N 1.311 121.684 120.400 -0.045 0.000 2.185 106 K HA 0.180 4.700 4.320 0.333 0.000 0.271 106 K C -0.002 176.578 176.600 -0.034 0.000 1.013 106 K CA -0.290 55.973 56.287 -0.039 0.000 0.943 106 K CB 1.513 33.996 32.500 -0.029 0.000 0.998 106 K HN 0.544 nan 8.250 nan 0.000 0.468 107 S N 1.793 117.474 115.700 -0.031 0.000 2.552 107 S HA 0.041 4.711 4.470 0.333 0.000 0.289 107 S C -0.540 174.049 174.600 -0.019 0.000 1.304 107 S CA 0.263 58.448 58.200 -0.025 0.000 1.063 107 S CB -0.125 63.062 63.200 -0.022 0.000 0.848 107 S HN 0.636 nan 8.310 nan 0.000 0.499 108 D N 0.000 120.390 120.400 -0.016 0.000 6.856 108 D HA 0.000 4.840 4.640 0.333 0.000 0.175 108 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 108 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683