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 1m4u_1_L DATA FIRST_RESID 28 DATA SEQUENCE ENSSSDQRQA cKKHELYVSF RDLGWQDWII APEGYAAYYc EGEcAFPLNS DATA SEQUENCE YMNATNHAIV QTLVHFINPE TVPKPCcAPT QLNAISVLYF DDSSNVILKK DATA SEQUENCE YRNMVVRAcG cH 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.604 176.600 0.007 0.000 1.382 28 E CA 0.000 56.406 56.400 0.010 0.000 0.976 28 E CB 0.000 29.705 29.700 0.009 0.000 0.812 29 N N 1.987 120.690 118.700 0.005 0.000 2.374 29 N HA 0.090 4.829 4.740 -0.001 0.000 0.298 29 N C -1.236 174.275 175.510 0.001 0.000 1.273 29 N CA 0.707 53.758 53.050 0.002 0.000 1.093 29 N CB -0.239 38.249 38.487 0.000 0.000 1.486 29 N HN 0.256 nan 8.380 nan 0.000 0.488 30 S N -0.710 114.990 115.700 0.001 0.000 2.627 30 S HA 0.242 4.712 4.470 -0.001 0.000 0.268 30 S C -0.775 173.824 174.600 -0.002 0.000 1.130 30 S CA -0.968 57.232 58.200 -0.000 0.000 0.819 30 S CB 0.419 63.623 63.200 0.007 0.000 1.100 30 S HN 0.440 nan 8.310 nan 0.000 0.465 31 S N 1.238 116.935 115.700 -0.005 0.000 2.596 31 S HA 0.390 4.859 4.470 -0.001 0.000 0.260 31 S C 0.422 175.026 174.600 0.006 0.000 1.336 31 S CA -0.421 57.776 58.200 -0.005 0.000 0.993 31 S CB 0.192 63.384 63.200 -0.013 0.000 0.923 31 S HN 1.096 nan 8.310 nan 0.000 0.567 32 S N 0.389 116.094 115.700 0.008 0.000 2.701 32 S HA 0.247 4.717 4.470 -0.001 0.000 0.317 32 S C -0.418 174.197 174.600 0.026 0.000 1.149 32 S CA -0.762 57.449 58.200 0.018 0.000 1.052 32 S CB -0.755 62.456 63.200 0.019 0.000 1.257 32 S HN 0.753 nan 8.310 nan 0.000 0.532 33 D N 1.668 122.087 120.400 0.032 0.000 2.952 33 D HA 0.115 4.754 4.640 -0.001 0.000 0.373 33 D C 0.306 176.636 176.300 0.051 0.000 1.360 33 D CA -0.429 53.599 54.000 0.046 0.000 0.788 33 D CB 0.346 41.175 40.800 0.048 0.000 1.192 33 D HN 0.388 nan 8.370 nan 0.000 0.462 34 Q N 0.898 120.726 119.800 0.048 0.000 2.363 34 Q HA 0.163 4.502 4.340 -0.001 0.000 0.192 34 Q C 1.795 177.827 176.000 0.053 0.000 0.994 34 Q CA 0.332 56.166 55.803 0.051 0.000 0.848 34 Q CB 0.286 29.052 28.738 0.046 0.000 0.987 34 Q HN 0.102 nan 8.270 nan 0.000 0.559 35 R N 0.756 121.284 120.500 0.048 0.000 2.237 35 R HA -0.027 4.313 4.340 -0.001 0.000 0.219 35 R C 0.769 177.096 176.300 0.046 0.000 1.080 35 R CA 0.440 56.567 56.100 0.045 0.000 0.995 35 R CB 0.088 30.409 30.300 0.036 0.000 0.875 35 R HN 0.209 nan 8.270 nan 0.000 0.462 36 Q N -0.011 119.822 119.800 0.056 0.000 2.286 36 Q HA 0.358 4.698 4.340 -0.001 0.000 0.257 36 Q C -0.959 175.087 176.000 0.076 0.000 0.941 36 Q CA -0.430 55.412 55.803 0.066 0.000 0.912 36 Q CB 1.335 30.126 28.738 0.088 0.000 1.192 36 Q HN 0.282 nan 8.270 nan 0.000 0.410 37 A N 2.859 125.721 122.820 0.069 0.000 2.313 37 A HA 0.164 4.483 4.320 -0.001 0.000 0.261 37 A C -0.283 177.360 177.584 0.099 0.000 1.090 37 A CA -0.548 51.534 52.037 0.076 0.000 0.807 37 A CB 0.474 19.515 19.000 0.067 0.000 1.055 37 A HN 1.019 nan 8.150 nan 0.000 0.492 38 c N 1.631 120.287 118.600 0.093 0.000 2.419 38 c HA 0.406 4.975 4.570 -0.001 0.000 0.398 38 c C 0.499 174.633 174.090 0.074 0.000 1.498 38 c CA 0.671 57.054 56.329 0.090 0.000 1.494 38 c CB -2.142 40.405 42.510 0.062 0.000 2.485 38 c HN 0.948 nan 8.230 nan 0.000 0.608 39 K N 4.604 125.033 120.400 0.049 0.000 2.575 39 K HA 0.430 4.750 4.320 -0.001 0.000 0.279 39 K C -1.473 174.989 176.600 -0.230 0.000 0.969 39 K CA -0.874 55.365 56.287 -0.080 0.000 0.868 39 K CB 0.876 33.309 32.500 -0.111 0.000 1.457 39 K HN 0.634 nan 8.250 nan 0.000 0.426 40 K N 1.801 122.034 120.400 -0.278 0.000 2.298 40 K HA 0.164 4.484 4.320 -0.001 0.000 0.280 40 K C -0.956 175.321 176.600 -0.539 0.000 1.032 40 K CA -0.273 55.840 56.287 -0.290 0.000 0.958 40 K CB 0.447 32.826 32.500 -0.201 0.000 0.978 40 K HN 0.580 nan 8.250 nan 0.000 0.472 41 H N 2.130 121.036 119.070 -0.274 0.000 2.821 41 H HA 0.186 4.741 4.556 -0.001 0.000 0.373 41 H C -0.695 174.557 175.328 -0.127 0.000 1.165 41 H CA -0.848 55.010 56.048 -0.318 0.000 1.154 41 H CB 1.576 30.910 29.762 -0.714 0.000 1.765 41 H HN 0.610 nan 8.280 nan 0.000 0.549 42 E N 1.066 121.338 120.200 0.120 0.000 2.343 42 E HA 0.322 4.671 4.350 -0.001 0.000 0.269 42 E C -0.837 175.817 176.600 0.089 0.000 1.047 42 E CA -0.560 55.863 56.400 0.038 0.000 0.874 42 E CB 1.292 30.996 29.700 0.007 0.000 1.033 42 E HN 0.141 nan 8.360 nan 0.000 0.409 43 L N 3.457 124.642 121.223 -0.063 0.000 2.737 43 L HA 0.233 4.572 4.340 -0.001 0.000 0.261 43 L C -1.994 174.781 176.870 -0.157 0.000 0.949 43 L CA -0.382 54.462 54.840 0.007 0.000 0.952 43 L CB 0.949 43.109 42.059 0.167 0.000 1.337 43 L HN 0.556 nan 8.230 nan 0.000 0.430 44 Y N 4.750 124.910 120.300 -0.234 0.000 2.316 44 Y HA 0.696 5.245 4.550 -0.001 0.000 0.331 44 Y C -0.732 174.999 175.900 -0.281 0.000 1.083 44 Y CA -0.339 57.592 58.100 -0.281 0.000 1.206 44 Y CB 1.276 39.614 38.460 -0.204 0.000 1.195 44 Y HN 0.414 nan 8.280 nan 0.000 0.497 45 V N 6.206 125.523 119.914 -0.996 0.000 2.448 45 V HA 0.294 4.413 4.120 -0.001 0.000 0.295 45 V C -0.511 174.960 176.094 -1.038 0.000 1.025 45 V CA -0.672 61.166 62.300 -0.770 0.000 0.859 45 V CB 1.588 33.041 31.823 -0.617 0.000 0.988 45 V HN 0.813 nan 8.190 nan 0.000 0.431 46 S N 4.580 119.889 115.700 -0.653 0.000 2.451 46 S HA 0.504 4.974 4.470 -0.001 0.000 0.301 46 S C 0.560 174.982 174.600 -0.297 0.000 1.116 46 S CA -0.427 57.468 58.200 -0.508 0.000 1.093 46 S CB 0.796 63.885 63.200 -0.185 0.000 1.017 46 S HN 0.378 nan 8.310 nan 0.000 0.482 47 F N 2.930 122.839 119.950 -0.068 0.000 2.234 47 F HA 0.143 4.669 4.527 -0.001 0.000 0.299 47 F C 2.530 178.327 175.800 -0.006 0.000 1.087 47 F CA 0.888 58.887 58.000 -0.001 0.000 1.340 47 F CB -0.730 38.348 39.000 0.129 0.000 1.031 47 F HN 0.666 nan 8.300 nan 0.000 0.500 48 R N 0.820 121.412 120.500 0.153 0.000 2.083 48 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 48 R C 1.586 177.902 176.300 0.027 0.000 1.137 48 R CA 2.061 58.222 56.100 0.102 0.000 0.951 48 R CB -0.452 29.896 30.300 0.080 0.000 0.851 48 R HN 0.074 nan 8.270 nan 0.000 0.434 49 D N 0.324 120.707 120.400 -0.028 0.000 2.354 49 D HA -0.125 4.514 4.640 -0.001 0.000 0.216 49 D C 1.135 177.356 176.300 -0.132 0.000 0.970 49 D CA 0.979 54.936 54.000 -0.073 0.000 0.905 49 D CB 0.125 40.867 40.800 -0.096 0.000 0.903 49 D HN 0.396 nan 8.370 nan 0.000 0.508 50 L N -1.351 119.752 121.223 -0.201 0.000 2.808 50 L HA 0.302 4.642 4.340 -0.001 0.000 0.246 50 L C 1.157 177.831 176.870 -0.326 0.000 1.153 50 L CA 0.020 54.614 54.840 -0.410 0.000 0.956 50 L CB 0.242 41.754 42.059 -0.913 0.000 1.270 50 L HN -0.018 nan 8.230 nan 0.000 0.528 51 G N -0.259 108.501 108.800 -0.067 0.000 2.176 51 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.252 51 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.252 51 G C 0.004 175.120 174.900 0.360 0.000 1.024 51 G CA -0.012 45.151 45.100 0.105 0.000 0.755 51 G HN 0.435 nan 8.290 nan 0.000 0.507 52 W N 0.488 121.913 121.300 0.208 0.000 3.123 52 W HA 0.280 4.940 4.660 -0.001 0.000 0.383 52 W C 1.879 178.517 176.519 0.199 0.000 1.102 52 W CA 0.200 57.713 57.345 0.280 0.000 1.865 52 W CB -0.208 29.451 29.460 0.332 0.000 1.111 52 W HN 0.625 nan 8.180 nan 0.000 0.621 53 Q N -0.227 119.786 119.800 0.354 0.000 2.515 53 Q HA -0.089 4.251 4.340 -0.001 0.000 0.212 53 Q C -0.183 175.948 176.000 0.218 0.000 0.970 53 Q CA 1.225 57.174 55.803 0.244 0.000 0.941 53 Q CB -0.146 28.705 28.738 0.188 0.000 0.998 53 Q HN 0.140 nan 8.270 nan 0.000 0.518 54 D N -1.011 119.538 120.400 0.248 0.000 2.479 54 D HA 0.076 4.716 4.640 -0.001 0.000 0.218 54 D C 0.405 176.863 176.300 0.262 0.000 1.177 54 D CA -0.131 53.977 54.000 0.181 0.000 0.830 54 D CB 0.014 40.863 40.800 0.082 0.000 1.014 54 D HN 0.379 nan 8.370 nan 0.000 0.503 55 W N 0.705 122.091 121.300 0.144 0.000 3.638 55 W HA 0.352 5.011 4.660 -0.001 0.000 0.226 55 W C -0.557 176.084 176.519 0.203 0.000 1.065 55 W CA 0.126 57.562 57.345 0.151 0.000 1.751 55 W CB 0.352 29.789 29.460 -0.038 0.000 0.873 55 W HN -0.346 nan 8.180 nan 0.000 0.786 56 I N 3.611 124.016 120.570 -0.274 0.000 2.355 56 I HA 0.170 4.339 4.170 -0.001 0.000 0.288 56 I C 1.261 177.316 176.117 -0.103 0.000 0.999 56 I CA -0.506 60.520 61.300 -0.457 0.000 1.163 56 I CB 1.729 39.216 38.000 -0.855 0.000 1.316 56 I HN 0.139 nan 8.210 nan 0.000 0.454 57 I N 3.213 123.745 120.570 -0.063 0.000 3.783 57 I HA 0.564 4.734 4.170 -0.001 0.000 0.310 57 I C 0.594 176.718 176.117 0.011 0.000 1.274 57 I CA 0.197 61.505 61.300 0.012 0.000 1.294 57 I CB 0.429 38.428 38.000 -0.001 0.000 1.051 57 I HN 0.515 nan 8.210 nan 0.000 0.435 58 A N 1.639 124.448 122.820 -0.017 0.000 2.577 58 A HA 0.707 5.027 4.320 -0.001 0.000 0.297 58 A C -2.915 174.685 177.584 0.026 0.000 1.060 58 A CA -0.989 51.067 52.037 0.033 0.000 0.697 58 A CB 0.666 19.674 19.000 0.015 0.000 1.281 58 A HN -0.021 nan 8.150 nan 0.000 0.402 59 P HA 0.290 nan 4.420 nan 0.000 0.312 59 P C 0.171 177.615 177.300 0.240 0.000 1.307 59 P CA 0.195 63.387 63.100 0.152 0.000 0.738 59 P CB 0.676 32.471 31.700 0.159 0.000 1.422 60 E N -1.331 118.979 120.200 0.184 0.000 2.364 60 E HA 0.249 4.598 4.350 -0.001 0.000 0.196 60 E C 1.036 177.616 176.600 -0.034 0.000 0.990 60 E CA 0.544 57.047 56.400 0.172 0.000 0.886 60 E CB 0.191 29.960 29.700 0.115 0.000 0.866 60 E HN 0.647 nan 8.360 nan 0.000 0.493 61 G N 0.370 109.041 108.800 -0.214 0.000 2.430 61 G HA2 0.404 4.363 3.960 -0.001 0.000 0.300 61 G HA3 0.404 4.363 3.960 -0.001 0.000 0.300 61 G C -1.997 172.699 174.900 -0.340 0.000 1.330 61 G CA -0.550 44.059 45.100 -0.817 0.000 0.813 61 G HN 0.067 nan 8.290 nan 0.000 0.487 62 Y N -1.872 118.006 120.300 -0.703 0.000 2.609 62 Y HA 0.814 5.364 4.550 -0.001 0.000 0.336 62 Y C -0.290 175.478 175.900 -0.220 0.000 1.129 62 Y CA -1.544 56.419 58.100 -0.227 0.000 1.040 62 Y CB 1.220 39.633 38.460 -0.080 0.000 1.310 62 Y HN 1.329 nan 8.280 nan 0.000 0.460 63 A N 1.535 124.318 122.820 -0.062 0.000 2.350 63 A HA 0.665 4.984 4.320 -0.001 0.000 0.293 63 A C 0.566 177.927 177.584 -0.372 0.000 1.231 63 A CA 0.163 52.075 52.037 -0.209 0.000 0.883 63 A CB -0.433 18.520 19.000 -0.079 0.000 1.133 63 A HN 1.517 nan 8.150 nan 0.000 0.533 64 A N 3.024 125.500 122.820 -0.573 0.000 2.055 64 A HA 0.553 4.872 4.320 -0.001 0.000 0.205 64 A C 0.380 178.034 177.584 0.117 0.000 1.235 64 A CA 0.443 52.278 52.037 -0.337 0.000 0.822 64 A CB -0.353 18.277 19.000 -0.615 0.000 0.903 64 A HN 1.171 nan 8.150 nan 0.000 0.473 65 Y N -2.647 117.660 120.300 0.012 0.000 2.499 65 Y HA -0.093 4.456 4.550 -0.001 0.000 0.044 65 Y C -0.099 175.929 175.900 0.213 0.000 1.695 65 Y CA 0.910 59.063 58.100 0.087 0.000 1.424 65 Y CB -1.313 37.165 38.460 0.029 0.000 2.069 65 Y HN 1.013 nan 8.280 nan 0.000 0.253 66 Y N -3.297 117.143 120.300 0.235 0.000 2.677 66 Y HA 0.743 5.292 4.550 -0.001 0.000 0.334 66 Y C -1.278 174.748 175.900 0.210 0.000 1.196 66 Y CA -2.058 56.141 58.100 0.164 0.000 1.059 66 Y CB 0.651 39.170 38.460 0.098 0.000 1.315 66 Y HN 0.813 nan 8.280 nan 0.000 0.455 67 c N 1.495 120.243 118.600 0.247 0.000 2.391 67 c HA 0.874 5.444 4.570 -0.001 0.000 0.339 67 c C -0.468 173.802 174.090 0.299 0.000 1.205 67 c CA -0.299 56.140 56.329 0.184 0.000 1.937 67 c CB 0.921 43.524 42.510 0.155 0.000 2.341 67 c HN 0.878 nan 8.230 nan 0.000 0.516 68 E N 0.066 120.432 120.200 0.278 0.000 2.388 68 E HA 0.551 4.900 4.350 -0.001 0.000 0.281 68 E C -0.602 176.141 176.600 0.239 0.000 1.046 68 E CA 0.026 56.569 56.400 0.239 0.000 0.825 68 E CB 1.956 31.772 29.700 0.193 0.000 1.243 68 E HN 1.293 nan 8.360 nan 0.000 0.438 69 G N 2.020 110.916 108.800 0.160 0.000 2.361 69 G HA2 0.056 4.016 3.960 -0.001 0.000 0.331 69 G HA3 0.056 4.016 3.960 -0.001 0.000 0.331 69 G C -1.462 173.496 174.900 0.097 0.000 1.324 69 G CA -0.884 44.297 45.100 0.135 0.000 0.984 69 G HN 0.366 nan 8.290 nan 0.000 0.586 70 E N -1.211 119.038 120.200 0.082 0.000 2.277 70 E HA 0.502 4.851 4.350 -0.001 0.000 0.274 70 E C -0.471 176.165 176.600 0.060 0.000 1.022 70 E CA -0.265 56.174 56.400 0.065 0.000 0.853 70 E CB 1.763 31.500 29.700 0.063 0.000 1.086 70 E HN 0.537 nan 8.360 nan 0.000 0.397 71 c N 2.683 121.313 118.600 0.050 0.000 3.273 71 c HA 0.580 5.150 4.570 -0.001 0.000 0.227 71 c C 0.338 174.461 174.090 0.055 0.000 1.409 71 c CA -0.537 55.818 56.329 0.044 0.000 1.516 71 c CB -0.833 41.702 42.510 0.042 0.000 1.853 71 c HN 0.638 nan 8.230 nan 0.000 0.472 72 A N 0.730 123.593 122.820 0.071 0.000 2.313 72 A HA 0.848 5.167 4.320 -0.001 0.000 0.323 72 A C -0.776 176.887 177.584 0.131 0.000 1.133 72 A CA -0.451 51.665 52.037 0.132 0.000 0.847 72 A CB 0.690 19.785 19.000 0.159 0.000 1.308 72 A HN 0.568 nan 8.150 nan 0.000 0.475 73 F N 2.331 122.294 119.950 0.022 0.000 2.443 73 F HA 0.544 5.070 4.527 -0.001 0.000 0.353 73 F C -1.674 174.055 175.800 -0.118 0.000 1.101 73 F CA -1.365 56.587 58.000 -0.080 0.000 1.226 73 F CB 0.789 39.695 39.000 -0.158 0.000 1.140 73 F HN 0.393 nan 8.300 nan 0.000 0.557 74 P HA 0.314 nan 4.420 nan 0.000 0.284 74 P C -1.496 175.579 177.300 -0.375 0.000 1.258 74 P CA -0.552 61.925 63.100 -1.039 0.000 0.824 74 P CB 1.708 32.815 31.700 -0.990 0.000 1.038 75 L N 2.708 123.785 121.223 -0.244 0.000 2.379 75 L HA 0.393 4.732 4.340 -0.001 0.000 0.269 75 L C 0.901 177.707 176.870 -0.107 0.000 1.084 75 L CA -0.001 54.773 54.840 -0.109 0.000 0.802 75 L CB 0.490 42.518 42.059 -0.052 0.000 1.175 75 L HN 0.595 nan 8.230 nan 0.000 0.448 76 N N -1.382 117.288 118.700 -0.051 0.000 2.906 76 N HA 0.353 5.093 4.740 -0.001 0.000 0.327 76 N C 0.421 175.935 175.510 0.006 0.000 1.344 76 N CA -0.103 52.928 53.050 -0.032 0.000 0.823 76 N CB 0.319 38.794 38.487 -0.020 0.000 1.351 76 N HN 0.369 nan 8.380 nan 0.000 0.604 77 S N -2.288 113.428 115.700 0.027 0.000 2.470 77 S HA -0.090 4.380 4.470 -0.001 0.000 0.225 77 S C 1.522 176.147 174.600 0.042 0.000 1.006 77 S CA 0.016 58.227 58.200 0.019 0.000 0.934 77 S CB -0.897 62.313 63.200 0.017 0.000 0.778 77 S HN 0.568 nan 8.310 nan 0.000 0.517 78 Y N 1.834 122.104 120.300 -0.049 0.000 2.421 78 Y HA 0.106 4.656 4.550 -0.001 0.000 0.292 78 Y C 1.992 177.862 175.900 -0.051 0.000 1.136 78 Y CA 0.928 58.999 58.100 -0.048 0.000 1.255 78 Y CB -0.205 38.227 38.460 -0.047 0.000 0.991 78 Y HN 0.137 nan 8.280 nan 0.000 0.552 79 M N 0.608 120.190 119.600 -0.029 0.000 2.630 79 M HA -0.123 4.356 4.480 -0.001 0.000 0.254 79 M C 0.159 176.361 176.300 -0.163 0.000 1.092 79 M CA 0.680 55.925 55.300 -0.092 0.000 1.087 79 M CB -1.217 31.370 32.600 -0.022 0.000 1.453 79 M HN 0.289 nan 8.290 nan 0.000 0.509 80 N N 0.532 119.132 118.700 -0.166 0.000 2.714 80 N HA -0.150 4.589 4.740 -0.001 0.000 0.252 80 N C -0.173 175.234 175.510 -0.172 0.000 1.014 80 N CA 0.899 53.851 53.050 -0.163 0.000 0.735 80 N CB -1.487 36.882 38.487 -0.198 0.000 0.924 80 N HN 0.461 nan 8.380 nan 0.000 0.540 81 A N -0.006 122.739 122.820 -0.126 0.000 2.340 81 A HA 0.567 4.886 4.320 -0.001 0.000 0.268 81 A C 1.098 178.637 177.584 -0.076 0.000 1.100 81 A CA 0.090 52.059 52.037 -0.113 0.000 0.803 81 A CB 0.518 19.483 19.000 -0.058 0.000 1.043 81 A HN 0.373 nan 8.150 nan 0.000 0.488 82 T N 0.064 114.587 114.554 -0.051 0.000 2.849 82 T HA 0.175 4.524 4.350 -0.001 0.000 0.284 82 T C 0.939 175.661 174.700 0.035 0.000 1.004 82 T CA -0.433 61.671 62.100 0.007 0.000 1.021 82 T CB 0.463 69.363 68.868 0.053 0.000 1.013 82 T HN 0.517 nan 8.240 nan 0.000 0.527 83 N N 0.135 118.864 118.700 0.048 0.000 2.149 83 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 83 N C 1.671 177.224 175.510 0.072 0.000 1.019 83 N CA 1.197 54.276 53.050 0.049 0.000 0.857 83 N CB -0.765 37.752 38.487 0.050 0.000 0.997 83 N HN 0.774 nan 8.380 nan 0.000 0.426 84 H N 0.420 119.503 119.070 0.022 0.000 2.353 84 H HA 0.009 4.564 4.556 -0.001 0.000 0.300 84 H C 1.610 176.961 175.328 0.038 0.000 1.090 84 H CA 1.569 57.636 56.048 0.032 0.000 1.327 84 H CB 0.110 29.893 29.762 0.035 0.000 1.383 84 H HN 0.193 nan 8.280 nan 0.000 0.508 85 A N 0.971 123.868 122.820 0.129 0.000 1.972 85 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 85 A C 2.677 180.273 177.584 0.019 0.000 1.169 85 A CA 1.224 53.309 52.037 0.080 0.000 0.635 85 A CB -0.660 18.385 19.000 0.075 0.000 0.810 85 A HN 0.449 nan 8.150 nan 0.000 0.446 86 I N -0.692 119.884 120.570 0.011 0.000 2.252 86 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 86 I C 2.286 178.412 176.117 0.015 0.000 1.102 86 I CA 0.924 62.239 61.300 0.025 0.000 1.385 86 I CB -0.264 37.748 38.000 0.021 0.000 1.064 86 I HN 0.145 nan 8.210 nan 0.000 0.414 87 V N 0.449 120.330 119.914 -0.054 0.000 2.307 87 V HA -0.314 3.805 4.120 -0.001 0.000 0.245 87 V C 2.465 178.504 176.094 -0.091 0.000 1.045 87 V CA 2.055 64.306 62.300 -0.083 0.000 1.024 87 V CB -0.718 31.013 31.823 -0.154 0.000 0.651 87 V HN 0.503 nan 8.190 nan 0.000 0.449 88 Q N -0.585 119.116 119.800 -0.164 0.000 2.124 88 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 88 Q C 2.319 178.350 176.000 0.052 0.000 0.977 88 Q CA 2.077 57.830 55.803 -0.083 0.000 0.850 88 Q CB -0.202 28.483 28.738 -0.088 0.000 0.901 88 Q HN 0.585 nan 8.270 nan 0.000 0.429 89 T N 0.468 115.068 114.554 0.077 0.000 2.821 89 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 89 T C 1.566 176.382 174.700 0.193 0.000 1.046 89 T CA 1.137 63.335 62.100 0.163 0.000 1.139 89 T CB -0.139 68.829 68.868 0.168 0.000 0.871 89 T HN 0.308 nan 8.240 nan 0.000 0.454 90 L N 0.822 122.117 121.223 0.119 0.000 2.179 90 L HA 0.153 4.493 4.340 -0.001 0.000 0.208 90 L C 2.254 179.138 176.870 0.024 0.000 1.096 90 L CA 1.328 56.171 54.840 0.006 0.000 0.779 90 L CB -0.514 41.545 42.059 0.000 0.000 0.922 90 L HN 0.074 nan 8.230 nan 0.000 0.443 91 V N -0.639 119.302 119.914 0.046 0.000 2.453 91 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 91 V C 2.479 178.611 176.094 0.065 0.000 1.048 91 V CA 1.794 64.114 62.300 0.034 0.000 1.049 91 V CB -0.841 30.994 31.823 0.020 0.000 0.672 91 V HN 0.647 nan 8.190 nan 0.000 0.457 92 H N -0.234 118.854 119.070 0.030 0.000 2.326 92 H HA -0.203 4.352 4.556 -0.001 0.000 0.301 92 H C 2.009 177.360 175.328 0.039 0.000 1.081 92 H CA 2.204 58.276 56.048 0.039 0.000 1.334 92 H CB -0.354 29.450 29.762 0.071 0.000 1.385 92 H HN 0.363 nan 8.280 nan 0.000 0.504 93 F N 1.020 120.946 119.950 -0.041 0.000 2.037 93 F HA -0.354 4.173 4.527 -0.001 0.000 0.296 93 F C 2.252 177.926 175.800 -0.210 0.000 1.132 93 F CA 2.417 60.334 58.000 -0.140 0.000 1.211 93 F CB -0.593 38.204 39.000 -0.339 0.000 0.951 93 F HN 0.198 nan 8.300 nan 0.000 0.503 94 I N -0.161 120.193 120.570 -0.360 0.000 2.315 94 I HA -0.303 3.866 4.170 -0.001 0.000 0.251 94 I C 0.103 176.067 176.117 -0.255 0.000 1.125 94 I CA 1.623 62.727 61.300 -0.326 0.000 1.392 94 I CB -0.681 37.236 38.000 -0.139 0.000 1.065 94 I HN 0.329 nan 8.210 nan 0.000 0.424 95 N N -0.306 118.263 118.700 -0.218 0.000 2.599 95 N HA 0.182 4.921 4.740 -0.001 0.000 0.283 95 N C -2.280 173.080 175.510 -0.250 0.000 1.160 95 N CA -1.705 51.220 53.050 -0.208 0.000 0.869 95 N CB 1.497 39.907 38.487 -0.128 0.000 1.448 95 N HN -0.299 nan 8.380 nan 0.000 0.535 96 P HA -0.058 nan 4.420 nan 0.000 0.219 96 P C 0.606 177.805 177.300 -0.167 0.000 1.146 96 P CA 1.035 63.787 63.100 -0.580 0.000 0.808 96 P CB 0.497 31.910 31.700 -0.479 0.000 0.779 97 E N -1.319 118.824 120.200 -0.096 0.000 2.358 97 E HA -0.021 4.328 4.350 -0.001 0.000 0.195 97 E C 1.607 178.211 176.600 0.007 0.000 1.010 97 E CA 0.948 57.337 56.400 -0.019 0.000 0.856 97 E CB -1.054 28.631 29.700 -0.026 0.000 0.795 97 E HN 0.258 nan 8.360 nan 0.000 0.504 98 T N 0.220 114.770 114.554 -0.006 0.000 3.055 98 T HA 0.072 4.422 4.350 -0.001 0.000 0.265 98 T C 0.681 175.418 174.700 0.062 0.000 1.111 98 T CA 0.411 62.523 62.100 0.019 0.000 1.118 98 T CB 0.430 69.299 68.868 0.002 0.000 0.909 98 T HN -0.075 nan 8.240 nan 0.000 0.501 99 V N 1.322 121.306 119.914 0.117 0.000 3.106 99 V HA 0.371 4.490 4.120 -0.001 0.000 0.280 99 V C -2.719 173.517 176.094 0.237 0.000 1.525 99 V CA -1.972 60.413 62.300 0.142 0.000 0.999 99 V CB 2.729 34.624 31.823 0.119 0.000 1.186 99 V HN -0.092 nan 8.190 nan 0.000 0.448 100 P HA 0.330 nan 4.420 nan 0.000 0.277 100 P C -1.337 175.887 177.300 -0.127 0.000 1.271 100 P CA -0.461 62.657 63.100 0.031 0.000 0.795 100 P CB 0.392 32.098 31.700 0.010 0.000 1.101 101 K N -0.030 120.115 120.400 -0.425 0.000 2.202 101 K HA 0.414 4.734 4.320 -0.001 0.000 0.264 101 K C -2.351 174.204 176.600 -0.076 0.000 1.010 101 K CA -1.776 54.332 56.287 -0.299 0.000 0.940 101 K CB -0.929 31.340 32.500 -0.384 0.000 0.983 101 K HN 0.256 nan 8.250 nan 0.000 0.475 102 P HA 0.025 nan 4.420 nan 0.000 0.273 102 P C -0.212 177.124 177.300 0.060 0.000 1.250 102 P CA -0.713 62.423 63.100 0.060 0.000 0.793 102 P CB 0.391 32.144 31.700 0.087 0.000 1.011 103 C N -1.233 118.129 119.300 0.102 0.000 2.562 103 C HA 0.586 5.045 4.460 -0.001 0.000 0.332 103 C C 0.449 175.544 174.990 0.174 0.000 1.201 103 C CA -1.029 58.053 59.018 0.107 0.000 1.803 103 C CB 0.842 28.631 27.740 0.081 0.000 2.328 103 C HN 0.704 nan 8.230 nan 0.000 0.500 104 c N 3.637 122.326 118.600 0.149 0.000 2.416 104 c HA 0.676 5.245 4.570 -0.001 0.000 0.355 104 c C 0.707 174.916 174.090 0.198 0.000 1.211 104 c CA 0.901 57.331 56.329 0.169 0.000 1.699 104 c CB -2.085 40.504 42.510 0.131 0.000 2.310 104 c HN 1.269 nan 8.230 nan 0.000 0.539 105 A N 7.284 130.296 122.820 0.320 0.000 2.532 105 A HA 0.914 5.234 4.320 -0.001 0.000 0.290 105 A C -2.957 174.754 177.584 0.212 0.000 1.143 105 A CA -1.465 50.626 52.037 0.090 0.000 0.728 105 A CB 1.187 19.993 19.000 -0.323 0.000 1.317 105 A HN 0.564 nan 8.150 nan 0.000 0.414 106 P HA 0.146 nan 4.420 nan 0.000 0.268 106 P C 0.658 178.065 177.300 0.178 0.000 1.204 106 P CA 0.485 63.654 63.100 0.115 0.000 0.768 106 P CB 0.727 32.469 31.700 0.070 0.000 0.842 107 T N -0.544 114.107 114.554 0.161 0.000 3.014 107 T HA 0.159 4.509 4.350 -0.001 0.000 0.250 107 T C 0.305 175.046 174.700 0.069 0.000 1.060 107 T CA 0.183 62.369 62.100 0.143 0.000 1.040 107 T CB 0.000 68.895 68.868 0.046 0.000 0.971 107 T HN 0.410 nan 8.240 nan 0.000 0.497 108 Q N 0.320 120.148 119.800 0.046 0.000 2.320 108 Q HA 0.697 5.036 4.340 -0.001 0.000 0.272 108 Q C -1.884 174.139 176.000 0.038 0.000 1.023 108 Q CA -0.645 55.177 55.803 0.032 0.000 0.855 108 Q CB 2.746 31.489 28.738 0.008 0.000 1.367 108 Q HN 0.192 nan 8.270 nan 0.000 0.406 109 L N 1.129 122.382 121.223 0.050 0.000 2.333 109 L HA 0.590 4.929 4.340 -0.001 0.000 0.263 109 L C -0.674 176.238 176.870 0.070 0.000 1.014 109 L CA -0.600 54.283 54.840 0.072 0.000 0.820 109 L CB 2.357 44.467 42.059 0.085 0.000 1.352 109 L HN 0.587 nan 8.230 nan 0.000 0.421 110 N N -0.629 118.127 118.700 0.093 0.000 2.457 110 N HA 0.778 5.517 4.740 -0.001 0.000 0.290 110 N C -0.990 174.581 175.510 0.102 0.000 1.232 110 N CA -0.758 52.344 53.050 0.087 0.000 0.852 110 N CB 1.867 40.407 38.487 0.088 0.000 1.313 110 N HN 0.674 nan 8.380 nan 0.000 0.522 111 A N 0.606 123.475 122.820 0.081 0.000 2.271 111 A HA 0.708 5.027 4.320 -0.001 0.000 0.288 111 A C -0.184 177.442 177.584 0.070 0.000 1.094 111 A CA -0.406 51.677 52.037 0.076 0.000 0.828 111 A CB -0.011 19.025 19.000 0.060 0.000 1.091 111 A HN 0.690 nan 8.150 nan 0.000 0.493 112 I N -2.410 118.185 120.570 0.042 0.000 3.042 112 I HA 0.746 4.915 4.170 -0.001 0.000 0.310 112 I C -0.354 175.784 176.117 0.034 0.000 1.117 112 I CA -0.657 60.652 61.300 0.014 0.000 1.003 112 I CB 2.217 40.168 38.000 -0.080 0.000 1.228 112 I HN 0.369 nan 8.210 nan 0.000 0.443 113 S N 1.742 117.462 115.700 0.033 0.000 2.549 113 S HA 0.755 5.225 4.470 -0.001 0.000 0.297 113 S C -0.741 173.873 174.600 0.024 0.000 1.115 113 S CA -0.610 57.627 58.200 0.061 0.000 1.059 113 S CB 2.015 65.247 63.200 0.054 0.000 1.046 113 S HN 0.689 nan 8.310 nan 0.000 0.506 114 V N 3.462 123.411 119.914 0.058 0.000 2.888 114 V HA 0.732 4.851 4.120 -0.001 0.000 0.309 114 V C -1.817 174.326 176.094 0.081 0.000 1.114 114 V CA -0.888 61.382 62.300 -0.049 0.000 0.940 114 V CB 1.890 33.463 31.823 -0.417 0.000 1.021 114 V HN 0.714 nan 8.190 nan 0.000 0.426 115 L N 7.938 129.154 121.223 -0.012 0.000 2.287 115 L HA 0.858 5.198 4.340 -0.001 0.000 0.287 115 L C -0.914 175.892 176.870 -0.105 0.000 1.022 115 L CA 0.012 54.820 54.840 -0.054 0.000 0.814 115 L CB 1.072 43.073 42.059 -0.096 0.000 1.217 115 L HN 0.906 nan 8.230 nan 0.000 0.420 116 Y N 2.349 122.490 120.300 -0.265 0.000 2.609 116 Y HA 0.607 5.157 4.550 -0.001 0.000 0.336 116 Y C -1.509 174.301 175.900 -0.150 0.000 1.129 116 Y CA -1.995 55.928 58.100 -0.293 0.000 1.040 116 Y CB 0.406 38.587 38.460 -0.466 0.000 1.310 116 Y HN 0.342 nan 8.280 nan 0.000 0.460 117 F N 3.177 123.157 119.950 0.051 0.000 2.443 117 F HA 0.286 4.812 4.527 -0.001 0.000 0.353 117 F C 0.594 176.519 175.800 0.208 0.000 1.101 117 F CA 0.259 58.292 58.000 0.056 0.000 1.226 117 F CB 0.640 39.721 39.000 0.135 0.000 1.140 117 F HN 0.713 nan 8.300 nan 0.000 0.557 118 D N 0.538 121.063 120.400 0.207 0.000 2.567 118 D HA 0.130 4.769 4.640 -0.001 0.000 0.275 118 D C 0.511 176.935 176.300 0.205 0.000 1.195 118 D CA -0.475 53.698 54.000 0.288 0.000 1.087 118 D CB 0.148 41.048 40.800 0.166 0.000 1.165 118 D HN 0.310 nan 8.370 nan 0.000 0.609 119 D N -0.887 119.601 120.400 0.146 0.000 2.221 119 D HA -0.089 4.550 4.640 -0.001 0.000 0.204 119 D C 0.861 177.200 176.300 0.065 0.000 0.982 119 D CA 1.177 55.225 54.000 0.080 0.000 0.857 119 D CB -0.223 40.606 40.800 0.049 0.000 0.934 119 D HN 0.282 nan 8.370 nan 0.000 0.475 120 S N 0.004 115.744 115.700 0.067 0.000 2.618 120 S HA 0.078 4.547 4.470 -0.001 0.000 0.242 120 S C 0.567 175.213 174.600 0.076 0.000 0.972 120 S CA 0.210 58.441 58.200 0.052 0.000 1.004 120 S CB -0.123 63.097 63.200 0.034 0.000 0.778 120 S HN 0.245 nan 8.310 nan 0.000 0.459 121 S N 1.102 116.873 115.700 0.119 0.000 3.462 121 S HA -0.208 4.261 4.470 -0.001 0.000 0.370 121 S C -0.261 174.456 174.600 0.194 0.000 1.028 121 S CA 0.353 58.675 58.200 0.203 0.000 1.119 121 S CB -2.140 61.137 63.200 0.129 0.000 0.906 121 S HN 0.609 nan 8.310 nan 0.000 0.471 122 N N 0.260 119.012 118.700 0.087 0.000 2.456 122 N HA 0.573 5.312 4.740 -0.001 0.000 0.296 122 N C -0.152 175.264 175.510 -0.157 0.000 1.102 122 N CA -0.567 52.473 53.050 -0.017 0.000 0.924 122 N CB 1.705 40.166 38.487 -0.043 0.000 1.186 122 N HN 0.203 nan 8.380 nan 0.000 0.492 123 V N 2.336 122.067 119.914 -0.304 0.000 2.546 123 V HA 0.456 4.575 4.120 -0.001 0.000 0.284 123 V C 0.481 176.327 176.094 -0.412 0.000 1.050 123 V CA -0.422 61.571 62.300 -0.511 0.000 0.981 123 V CB 0.806 32.259 31.823 -0.617 0.000 0.990 123 V HN 0.594 nan 8.190 nan 0.000 0.474 124 I N 4.289 124.523 120.570 -0.559 0.000 2.841 124 I HA 0.531 4.701 4.170 -0.001 0.000 0.298 124 I C -1.682 174.215 176.117 -0.367 0.000 1.304 124 I CA -0.874 60.181 61.300 -0.408 0.000 1.019 124 I CB 2.107 39.902 38.000 -0.341 0.000 1.282 124 I HN 0.554 nan 8.210 nan 0.000 0.432 125 L N 7.095 128.234 121.223 -0.141 0.000 2.275 125 L HA 0.604 4.943 4.340 -0.001 0.000 0.288 125 L C -1.008 175.913 176.870 0.086 0.000 1.046 125 L CA 0.388 55.222 54.840 -0.010 0.000 0.805 125 L CB 0.566 42.613 42.059 -0.020 0.000 1.193 125 L HN 0.601 nan 8.230 nan 0.000 0.426 126 K N 3.580 124.115 120.400 0.226 0.000 2.522 126 K HA 0.368 4.687 4.320 -0.001 0.000 0.275 126 K C -1.454 175.259 176.600 0.189 0.000 1.006 126 K CA -1.162 55.236 56.287 0.184 0.000 0.890 126 K CB 2.054 34.660 32.500 0.178 0.000 1.475 126 K HN 0.385 nan 8.250 nan 0.000 0.441 127 K N 1.421 121.872 120.400 0.085 0.000 2.270 127 K HA 0.184 4.504 4.320 -0.001 0.000 0.276 127 K C -1.316 175.294 176.600 0.016 0.000 1.023 127 K CA -0.073 56.259 56.287 0.076 0.000 0.955 127 K CB 0.433 32.946 32.500 0.021 0.000 0.975 127 K HN 0.474 nan 8.250 nan 0.000 0.471 128 Y N 3.654 123.918 120.300 -0.060 0.000 2.345 128 Y HA 0.283 4.832 4.550 -0.001 0.000 0.331 128 Y C 0.151 176.026 175.900 -0.041 0.000 0.959 128 Y CA -0.913 57.142 58.100 -0.076 0.000 1.204 128 Y CB 1.387 39.767 38.460 -0.133 0.000 1.135 128 Y HN 0.459 nan 8.280 nan 0.000 0.477 129 R N 1.923 122.454 120.500 0.052 0.000 2.707 129 R HA 0.127 4.466 4.340 -0.001 0.000 0.270 129 R C 0.135 176.486 176.300 0.085 0.000 1.083 129 R CA -0.527 55.604 56.100 0.052 0.000 1.182 129 R CB 0.216 30.524 30.300 0.013 0.000 1.084 129 R HN 0.732 nan 8.270 nan 0.000 0.528 130 N N 0.668 119.418 118.700 0.083 0.000 2.714 130 N HA -0.183 4.557 4.740 -0.001 0.000 0.252 130 N C 0.094 175.691 175.510 0.144 0.000 1.014 130 N CA 0.891 54.000 53.050 0.099 0.000 0.735 130 N CB -0.303 38.231 38.487 0.078 0.000 0.924 130 N HN 0.568 nan 8.380 nan 0.000 0.540 131 M N -1.257 118.445 119.600 0.170 0.000 2.421 131 M HA 0.154 4.633 4.480 -0.001 0.000 0.258 131 M C 0.302 176.839 176.300 0.395 0.000 1.122 131 M CA 0.516 55.962 55.300 0.244 0.000 1.078 131 M CB 0.720 33.367 32.600 0.078 0.000 1.380 131 M HN -0.111 nan 8.290 nan 0.000 0.499 132 V N 1.279 121.378 119.914 0.309 0.000 2.483 132 V HA 0.325 4.444 4.120 -0.001 0.000 0.297 132 V C -0.080 176.146 176.094 0.220 0.000 1.027 132 V CA -0.976 61.526 62.300 0.337 0.000 0.855 132 V CB 2.550 34.572 31.823 0.333 0.000 0.995 132 V HN -0.131 nan 8.190 nan 0.000 0.424 133 V N 5.754 125.802 119.914 0.224 0.000 2.521 133 V HA 0.240 4.359 4.120 -0.001 0.000 0.286 133 V C 1.076 177.165 176.094 -0.009 0.000 1.034 133 V CA 0.107 62.481 62.300 0.123 0.000 1.045 133 V CB 1.187 33.102 31.823 0.153 0.000 0.974 133 V HN 0.851 nan 8.190 nan 0.000 0.480 134 R N 2.761 123.238 120.500 -0.039 0.000 2.287 134 R HA 0.583 4.922 4.340 -0.001 0.000 0.197 134 R C 0.149 176.378 176.300 -0.119 0.000 0.900 134 R CA 0.840 56.876 56.100 -0.106 0.000 1.052 134 R CB 0.776 31.049 30.300 -0.046 0.000 1.117 134 R HN 0.852 nan 8.270 nan 0.000 0.568 135 A N -1.400 121.377 122.820 -0.072 0.000 2.612 135 A HA 0.636 4.955 4.320 -0.001 0.000 0.293 135 A C -1.228 176.333 177.584 -0.038 0.000 1.075 135 A CA -0.718 51.270 52.037 -0.081 0.000 0.680 135 A CB 0.882 19.832 19.000 -0.083 0.000 1.279 135 A HN 0.143 nan 8.150 nan 0.000 0.411 136 c N -0.469 118.092 118.600 -0.064 0.000 2.719 136 c HA 1.055 5.624 4.570 -0.001 0.000 0.327 136 c C 0.748 174.808 174.090 -0.051 0.000 1.238 136 c CA 0.247 56.575 56.329 -0.002 0.000 1.727 136 c CB 1.649 44.155 42.510 -0.007 0.000 2.256 136 c HN 1.621 nan 8.230 nan 0.000 0.489 137 G N -0.497 108.306 108.800 0.004 0.000 2.623 137 G HA2 0.537 4.497 3.960 -0.001 0.000 0.290 137 G HA3 0.537 4.497 3.960 -0.001 0.000 0.290 137 G C -1.654 173.114 174.900 -0.219 0.000 1.437 137 G CA -0.301 44.685 45.100 -0.190 0.000 0.798 137 G HN 0.815 nan 8.290 nan 0.000 0.488 138 c N 1.792 120.250 118.600 -0.236 0.000 2.373 138 c HA 0.613 5.182 4.570 -0.001 0.000 0.354 138 c C 0.458 174.427 174.090 -0.201 0.000 1.249 138 c CA -0.377 55.886 56.329 -0.110 0.000 1.784 138 c CB -1.583 40.901 42.510 -0.043 0.000 2.408 138 c HN 0.625 nan 8.230 nan 0.000 0.542 139 H N 0.000 119.095 119.070 0.042 0.000 2.539 139 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 139 H CA 0.000 56.080 56.048 0.054 0.000 1.023 139 H CB 0.000 29.784 29.762 0.037 0.000 1.292 139 H HN 0.000 nan 8.280 nan 0.000 0.496